diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 083985456e9acc91bd8aa6838a8eef525e864378..01c5c5f6cea4032b3b93c892dad9351771c17b8f 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -55,7 +55,7 @@ test:centos7.3:
-DENABLE_GUI=OFF
-DUSE_NUMPY=1
-DUSE_RPATH=1
- -DPYTHON_ROOT=$EBROOTPYTHON
+ -DPython_ROOT_DIR=$EBROOTPYTHON
-DEIGEN3_INCLUDE_DIR=$EBROOTEIGEN/include
-DFFTW_LIBRARY=$EBROOTFFTW/lib/libfftw3f.a
-DFFTW_INCLUDE_DIR=$EBROOTFFTW/include
diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 01f62d91c401707e5819883e1d5695510574e301..6ef62cbcb205cf17c31bc43db4b2df091785feef 100644
--- a/CHANGELOG.txt
+++ b/CHANGELOG.txt
@@ -1,3 +1,16 @@
+Changes in Release 2.2.0
+--------------------------------------------------------------------------------
+
+ * Introduced CreateMeanlDDTHA function to evaluate the consistency of a
+ structure with a full ensemble of structures.
+ * FindMembrane algorithm returns additional intermediate results.
+ * Detect Boost and Python using functionality provided by CMake instead of our
+ own code. You might have to adapt CMake flags when building OpenStructure to
+ variables specified here:
+ https://cmake.org/cmake/help/latest/module/FindPython.html
+ * Update container base image from ubuntu:18.04 to ubuntu:20.04
+ * Several minor bug fixes and improvements.
+
Changes in Release 2.1.0
--------------------------------------------------------------------------------
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 6bd006d7804dd0bea7bb1609c9d89f40c78c5cac..e64a83ad54034fb980330ad8963416b443748bca 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -2,7 +2,7 @@
# Author: Marco Biasini
#-------------------------------------------------------------------------------
-cmake_minimum_required(VERSION 3.10.2 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.12.1 FATAL_ERROR)
# Set CMake policies
# Behaviour of target_link_libraries, always link by full path. CMP0060 can
@@ -14,7 +14,7 @@ cmake_policy(SET CMP0060 NEW)
project(OpenStructure CXX C)
set (CMAKE_EXPORT_COMPILE_COMMANDS 1)
set (OST_VERSION_MAJOR 2)
-set (OST_VERSION_MINOR 1)
+set (OST_VERSION_MINOR 2)
set (OST_VERSION_PATCH 0)
set (OST_VERSION_STRING ${OST_VERSION_MAJOR}.${OST_VERSION_MINOR}.${OST_VERSION_PATCH} )
set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${PROJECT_SOURCE_DIR}/cmake_support)
@@ -187,11 +187,9 @@ if (ENABLE_STATIC AND UNIX AND NOT APPLE)
endif()
# Python needed before Boost
-find_package(Python 3.6 REQUIRED)
-# Split version string
-string(REPLACE "." ";" _python_version_list ${PYTHON_VERSION})
-list(GET _python_version_list 0 PYTHON_VERSION_MAJOR)
-list(GET _python_version_list 1 PYTHON_VERSION_MINOR)
+find_package(Python 3.6 REQUIRED COMPONENTS Interpreter Development)
+# where Python modules live
+set(PYTHON_MODULE_PATH "python${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}/site-packages/")
if(BOOST_VERSION)
message(STATUS "forcing boost to version ${BOOST_VERSION}")
@@ -237,8 +235,8 @@ else()
set (PNG_LIBRARY "")
endif()
-find_package(Eigen 3.2.0 REQUIRED)
-find_package(SQLite3 3.7.13 REQUIRED)
+find_package(EIGEN 3.2.0 REQUIRED)
+find_package(SQLITE3 3.7.13 REQUIRED)
if(USE_NUMPY)
find_package(Numpy REQUIRED)
@@ -356,7 +354,7 @@ set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES
"${FILES_TO_BE_REMOVED}")
-#ost_match_boost_python_version(${PYTHON_LIBRARIES})
+#ost_match_boost_python_version(${Python_LIBRARIES})
if (CMAKE_COMPILER_IS_GNUCXX)
set(HIDDEN_VIS_MSG
diff --git a/ReadMe.txt b/ReadMe.txt
index c6c09893537f7e95bd2a01b7fe343ed65798ecf3..d7c5a2cb6b3c112d2c1365f9d72c15afd9151972 100644
--- a/ReadMe.txt
+++ b/ReadMe.txt
@@ -1,18 +1,37 @@
-===============OPENSTRUCTURE molecular modelling framework ===============
+================= OpenStructure molecular modelling framework ==================
+OpenStructure provides a modular, flexible, molecular modelling environment
+which allows to integrate, process and visualize information of different origin
+such as sequences, alignments and 3D structures.
-OpenStructure is the next generation molecular modelling tailored at anybody
- using 3D Structures or electron density maps.
+Please refer to www.openstructure.org for more information and documentation.
-Please refer to www.openstructure.org for more information or try out
- directly one of the binary packages available for download.
-
-Thank you for you interest and enjoy the straightforward way of handling
-protein structure data!
+Thank you for you interest and enjoy the straightforward way of handling protein
+structure data!
Please do not hesitate to contact us for feedback or troubleshooting:
-ost-users@maillist.unibas.ch
+ openstructure-users@maillist.unibas.ch
+
+If you like our software and have used it in your research project, please cite
+the following paper on OpenStructure:
+
+ M. Biasini, T. Schmidt, S. Bienert, V. Mariani, G. Studer, J. Haas, N. Johner,
+ A.D. Schenk, A. Philippsen and T. Schwede, OpenStructure: an integrated
+ software framework for computational structural biology, Acta Cryst., 2013
+
+If you use the code or binary in OpenStructure to compute lDDT scores, please
+also cite the following reference:
+
+ V. Mariani, M. Biasini, A. Barbato, T. Schwede, lDDT : A local superposition-
+ free score for comparing protein structures and models using distance
+ difference tests, Bioinformatics, 2013
+
+If you use the code in OpenStructure to compute QS scores, please also cite the
+following reference:
+ M. Bertoni, F. Kiefer, M. Biasini, L. Bordoli, T. Schwede, Modeling protein
+ quaternary structure of homo- and hetero-oligomers beyond binary interactions
+ by homology, Scientific Reports, 2017
-=============== The OpenStructure Team ===================================
+================= The OpenStructure Team =======================================
diff --git a/build_configs/buildconfig_bc2 b/build_configs/buildconfig_bc2
index 5c8dccf19548f179ea581798867d4ebbcb557f1c..ba34013b3efee3bb9bb1859d598c72de14695a09 100644
--- a/build_configs/buildconfig_bc2
+++ b/build_configs/buildconfig_bc2
@@ -1,6 +1,6 @@
set(FFTW_INCLUDE_PATH "/scicore/soft/apps/FFTW/3.3.8-gompi-2018b/include/" CACHE PATH "")
set(FFTW_LIBRARY "/scicore/soft/apps/FFTW/3.3.8-gompi-2018b/lib/libfftw3f.a" CACHE PATH "")
-set(PYTHON_ROOT "/scicore/soft/apps/Python/3.6.6-foss-2018" CACHE PATH "")
+set(Python_ROOT_DIR "/scicore/soft/apps/Python/3.6.6-foss-2018" CACHE PATH "")
set(EIGEN3_INCLUDE_DIR "/scicore/soft/apps/Eigen/3.3.1/include/Eigen" CACHE PATH "")
set(BOOST_ROOT "/scicore/soft/apps/Boost/1.68.0-foss-2018b-Python-3.6.6" CACHE PATH "")
set(QT_QMAKE_EXECUTABLE "/usr/bin/qmake-qt5" CACHE PATH "")
diff --git a/build_configs/buildconfig_bc2_static b/build_configs/buildconfig_bc2_static
index bf27f7e8f959a9a0aec244240bd839b6784427e0..824330ea20a246a1caf59ef049e8c863bd9a6668 100644
--- a/build_configs/buildconfig_bc2_static
+++ b/build_configs/buildconfig_bc2_static
@@ -3,7 +3,7 @@ set(FFTW_LIBRARY "/scicore/soft/apps/FFTW/3.3.8-gompi-2018b/lib/libfftw3f.a" CA
set(DL_LIBRARIES "/usr/lib64/libdl.a" CACHE PATH "")
set(PTHREAD_LIBRARIES "/usr/lib64/libpthread.a" CACHE PATH "")
set(ZLIB_LIBRARY "/scicore/soft/apps/zlib/1.2.11-GCCcore-7.3.0/lib/libz.a" CACHE PATH "")
-set(PYTHON_ROOT "/scicore/soft/apps/Python/3.6.6-foss-2018" CACHE PATH "")
+set(Python_ROOT_DIR "/scicore/soft/apps/Python/3.6.6-foss-2018" CACHE PATH "")
set(EIGEN3_INCLUDE_DIR "/scicore/soft/apps/Eigen/3.3.1/include/Eigen" CACHE PATH "")
set(QT_QMAKE_EXECUTABLE "/usr/bin/qmake-qt5" CACHE PATH "")
set(COMPOUND_LIB "/scicore/home/schwede/GROUP/OpenStructure/ChemLib/1.8/compounds.chemlib" CACHE PATH "")
diff --git a/build_configs/darwin_macports.txt b/build_configs/darwin_macports.txt
index 5d5aefe2dd738d0a2b6f9f6370b82d95bf8e4bff..54834cccd92d8cf6c1323a274cf5c64e7aa50b65 100644
--- a/build_configs/darwin_macports.txt
+++ b/build_configs/darwin_macports.txt
@@ -1,7 +1,7 @@
# this file contains a list of settings to be used on macOS with
# the dependencies installed over MacPorts
set(BOOST_ROOT "/opt/local" CACHE PATH "prefix for the boost")
-set(PYTHON_ROOT "/opt/local" CACHE PATH "prefix for python")
+set(Python_ROOT_DIR "/opt/local" CACHE PATH "prefix for python")
set(QT_QMAKE_EXECUTABLE "/opt/local/bin/qmake" CACHE PATH
"absolute path to qt executable")
set(CMAKE_Fortran_FLAGS "-freal-loops" CACHE STRING "fortran compiler flags")
diff --git a/build_configs/win32 b/build_configs/win32
index 7fac30a6403019e63ca30abdfff4ad28bcd697e7..114baf2fceab9504d798b530993204a0e2c39906 100644
--- a/build_configs/win32
+++ b/build_configs/win32
@@ -4,7 +4,7 @@
set(CMAKE_GENERATOR "Visual Studio 9 2008" CACHE PATH "generator")
set(USER_DIR "d:/programs")
set(BOOST_ROOT "${USER_DIR}/" CACHE PATH "prefix for boost")
-set(PYTHON_ROOT "${USER_DIR}" CACHE PATH "points to python installation")
+set(Python_ROOT_DIR "${USER_DIR}" CACHE PATH "points to python installation")
set(PNG_PNG_INCLUDE_DIR "${USER_DIR}/include" CACHE PATH "includes for libpng")
set(PNG_LIBRARY "${USER_DIR}/lib/libpng13.lib" CACHE PATH "includes for libpng")
set(ZLIB_INCLUDE_DIR "${USER_DIR}/include/" CACHE PATH "zlib includes")
diff --git a/cmake_support/FindBoost.cmake b/cmake_support/FindBoost.cmake
deleted file mode 100644
index ad6b1598dd8a17de449d21a20b3d473f32d21eca..0000000000000000000000000000000000000000
--- a/cmake_support/FindBoost.cmake
+++ /dev/null
@@ -1,1211 +0,0 @@
-# - Try to find Boost include dirs and libraries
-# Usage of this module as follows:
-#
-# NOTE: Take note of the Boost_ADDITIONAL_VERSIONS variable below.
-# Due to Boost naming conventions and limitations in CMake this find
-# module is NOT future safe with respect to Boost version numbers,
-# and may break.
-#
-# == Using Header-Only libraries from within Boost: ==
-#
-# find_package( Boost 1.36.0 )
-# if(Boost_FOUND)
-# include_directories(${Boost_INCLUDE_DIRS})
-# add_executable(foo foo.cc)
-# endif()
-#
-#
-# == Using actual libraries from within Boost: ==
-#
-# set(Boost_USE_STATIC_LIBS ON)
-# set(Boost_USE_MULTITHREADED ON)
-# set(Boost_USE_STATIC_RUNTIME OFF)
-# find_package( Boost 1.36.0 COMPONENTS date_time filesystem system ... )
-#
-# if(Boost_FOUND)
-# include_directories(${Boost_INCLUDE_DIRS})
-# add_executable(foo foo.cc)
-# target_link_libraries(foo ${Boost_LIBRARIES})
-# endif()
-#
-#
-# The components list needs to contain actual names of boost libraries only,
-# such as "date_time" for "libboost_date_time". If you're using parts of
-# Boost that contain header files only (e.g. foreach) you do not need to
-# specify COMPONENTS.
-#
-# You should provide a minimum version number that should be used. If you provide this
-# version number and specify the REQUIRED attribute, this module will fail if it
-# can't find the specified or a later version. If you specify a version number this is
-# automatically put into the considered list of version numbers and thus doesn't need
-# to be specified in the Boost_ADDITIONAL_VERSIONS variable (see below).
-#
-# NOTE for Visual Studio Users:
-# Automatic linking is used on MSVC & Borland compilers by default when
-# #including things in Boost. It's important to note that setting
-# Boost_USE_STATIC_LIBS to OFF is NOT enough to get you dynamic linking,
-# should you need this feature. Automatic linking typically uses static
-# libraries with a few exceptions (Boost.Python is one).
-#
-# Please see the section below near Boost_LIB_DIAGNOSTIC_DEFINITIONS for
-# more details. Adding a TARGET_LINK_LIBRARIES() as shown in the example
-# above appears to cause VS to link dynamically if Boost_USE_STATIC_LIBS
-# gets set to OFF. It is suggested you avoid automatic linking since it
-# will make your application less portable.
-#
-# =========== The mess that is Boost_ADDITIONAL_VERSIONS (sorry?) ============
-#
-# OK, so the Boost_ADDITIONAL_VERSIONS variable can be used to specify a list of
-# boost version numbers that should be taken into account when searching
-# for Boost. Unfortunately boost puts the version number into the
-# actual filename for the libraries, so this variable will certainly be needed
-# in the future when new Boost versions are released.
-#
-# Currently this module searches for the following version numbers:
-# 1.33, 1.33.0, 1.33.1, 1.34, 1.34.0, 1.34.1, 1.35, 1.35.0, 1.35.1,
-# 1.36, 1.36.0, 1.36.1, 1.37, 1.37.0, 1.38, 1.38.0, 1.39, 1.39.0,
-# 1.40, 1.40.0, 1.41, 1.41.0, 1.42, 1.42.0, 1.43, 1.43.0, 1.44, 1.44.0,
-# 1.45, 1.45.0, 1.46, 1.46.0, 1.46.1, 1.47, 1.47.0, 1.48, 1.48.0,
-# 1.49, 1.49.0, 1.50, 1.50.0, 1.51, 1.51.0, 1.52, 1.52.0,
-# 1.53, 1.53.0, 1.54, 1.54.0, 1.55, 1.55.0, 1.56, 1.56.0
-#
-# NOTE: If you add a new major 1.x version in Boost_ADDITIONAL_VERSIONS you should
-# add both 1.x and 1.x.0 as shown above. Official Boost include directories
-# omit the 3rd version number from include paths if it is 0 although not all
-# binary Boost releases do so.
-#
-# set(Boost_ADDITIONAL_VERSIONS "1.78" "1.78.0" "1.79" "1.79.0")
-#
-# ===================================== ============= ========================
-#
-# Variables used by this module, they can change the default behaviour and
-# need to be set before calling find_package:
-#
-# Boost_USE_MULTITHREADED Can be set to OFF to use the non-multithreaded
-# boost libraries. If not specified, defaults
-# to ON.
-#
-# Boost_USE_STATIC_LIBS Can be set to ON to force the use of the static
-# boost libraries. Defaults to OFF.
-#
-# Boost_NO_SYSTEM_PATHS Set to TRUE to suppress searching in system
-# paths (or other locations outside of BOOST_ROOT
-# or BOOST_INCLUDEDIR). Useful when specifying
-# BOOST_ROOT. Defaults to OFF.
-# [Since CMake 2.8.3]
-#
-# Boost_NO_BOOST_CMAKE Do not do a find_package call in config mode
-# before searching for a regular boost install.
-# This will avoid finding boost-cmake installs.
-# Defaults to OFF.
-# [Since CMake 2.8.6]
-#
-# Boost_USE_STATIC_RUNTIME If enabled, searches for boost libraries
-# linked against a static C++ standard library
-# ('s' ABI tag). This option should be set to
-# ON or OFF because the default behavior
-# if not specified is platform dependent
-# for backwards compatibility.
-# [Since CMake 2.8.3]
-#
-# Boost_USE_DEBUG_PYTHON If enabled, searches for boost libraries
-# compiled against a special debug build of
-# Python ('y' ABI tag). Defaults to OFF.
-# [Since CMake 2.8.3]
-#
-# Boost_USE_STLPORT If enabled, searches for boost libraries
-# compiled against the STLPort standard
-# library ('p' ABI tag). Defaults to OFF.
-# [Since CMake 2.8.3]
-#
-# Boost_USE_STLPORT_DEPRECATED_NATIVE_IOSTREAMS
-# If enabled, searches for boost libraries
-# compiled against the deprecated STLPort
-# "native iostreams" feature ('n' ABI tag).
-# Defaults to OFF.
-# [Since CMake 2.8.3]
-#
-# Other Variables used by this module which you may want to set.
-#
-# Boost_ADDITIONAL_VERSIONS A list of version numbers to use for searching
-# the boost include directory. Please see
-# the documentation above regarding this
-# annoying, but necessary variable :(
-#
-# Boost_DEBUG Set this to TRUE to enable debugging output
-# of FindBoost.cmake if you are having problems.
-# Please enable this before filing any bug
-# reports.
-#
-# Boost_DETAILED_FAILURE_MSG FindBoost doesn't output detailed information
-# about why it failed or how to fix the problem
-# unless this is set to TRUE or the REQUIRED
-# keyword is specified in find_package().
-# [Since CMake 2.8.0]
-#
-# Boost_COMPILER Set this to the compiler suffix used by Boost
-# (e.g. "-gcc43") if FindBoost has problems finding
-# the proper Boost installation
-#
-# Boost_THREADAPI When building boost.thread, sometimes the name of the
-# library contains an additional "pthread" or "win32"
-# string known as the threadapi. This can happen when
-# compiling against pthreads on Windows or win32 threads
-# on Cygwin. You may specify this variable and if set
-# when FindBoost searches for the Boost threading library
-# it will first try to match the threadapi you specify.
-# For Example: libboost_thread_win32-mgw45-mt-1_43.a
-# might be found if you specified "win32" here before
-# falling back on libboost_thread-mgw45-mt-1_43.a.
-# [Since CMake 2.8.3]
-#
-# Boost_REALPATH Resolves symbolic links for discovered boost libraries
-# to assist with packaging. For example, instead of
-# Boost_SYSTEM_LIBRARY_RELEASE being resolved to
-# "/usr/lib/libboost_system.so" it would be
-# "/usr/lib/libboost_system.so.1.42.0" instead.
-# This does not affect linking and should not be
-# enabled unless the user needs this information.
-# [Since CMake 2.8.3]
-#
-
-
-#
-# These last three variables are available also as environment variables:
-# Also, note they are completely UPPERCASE, except Boost_DIR.
-#
-# Boost_DIR or The preferred installation prefix for searching for
-# BOOST_ROOT or BOOSTROOT Boost. Set this if the module has problems finding
-# the proper Boost installation.
-#
-# Note that Boost_DIR behaves exactly as <package>_DIR
-# variables are documented to behave in find_package's
-# Config mode. That is, if it is set as a -D argument
-# to CMake, it must point to the location of the
-# BoostConfig.cmake or Boost-config.cmake file. If it
-# is set as an environment variable, it must point to
-# the root of the boost installation. BOOST_ROOT and
-# BOOSTROOT, on the other hand, will point to the root
-# in either case.
-#
-# To prevent falling back on the system paths, set
-# Boost_NO_SYSTEM_PATHS to true.
-#
-# To avoid finding boost-cmake installations, set
-# Boost_NO_BOOST_CMAKE to true.
-#
-# BOOST_INCLUDEDIR Set this to the include directory of Boost, if the
-# module has problems finding the proper Boost installation
-#
-# BOOST_LIBRARYDIR Set this to the lib directory of Boost, if the
-# module has problems finding the proper Boost installation
-#
-# Variables defined by this module:
-#
-# Boost_FOUND System has Boost, this means the include dir was
-# found, as well as all the libraries specified in
-# the COMPONENTS list.
-#
-# Boost_INCLUDE_DIRS Boost include directories: not cached
-#
-# Boost_INCLUDE_DIR This is almost the same as above, but this one is
-# cached and may be modified by advanced users
-#
-# Boost_LIBRARIES Link to these to use the Boost libraries that you
-# specified: not cached
-#
-# Boost_LIBRARY_DIRS The path to where the Boost library files are.
-#
-# Boost_VERSION The version number of the boost libraries that
-# have been found, same as in version.hpp from Boost
-#
-# Boost_LIB_VERSION The version number in filename form as
-# it's appended to the library filenames
-#
-# Boost_MAJOR_VERSION major version number of boost
-# Boost_MINOR_VERSION minor version number of boost
-# Boost_SUBMINOR_VERSION subminor version number of boost
-#
-# Boost_LIB_DIAGNOSTIC_DEFINITIONS [WIN32 Only] You can call
-# add_definitions(${Boost_LIB_DIAGNOSTIC_DEFINITIONS})
-# to have diagnostic information about Boost's
-# automatic linking outputted during compilation time.
-#
-# For each component you specify in find_package(), the following (UPPER-CASE)
-# variables are set. You can use these variables if you would like to pick and
-# choose components for your targets instead of just using Boost_LIBRARIES.
-#
-# Boost_${COMPONENT}_FOUND True IF the Boost library "component" was found.
-#
-# Boost_${COMPONENT}_LIBRARY Contains the libraries for the specified Boost
-# "component" (includes debug and optimized keywords
-# when needed).
-
-#=============================================================================
-# Copyright 2006-2009 Kitware, Inc.
-# Copyright 2006-2008 Andreas Schneider <mail@cynapses.org>
-# Copyright 2007 Wengo
-# Copyright 2007 Mike Jackson
-# Copyright 2008 Andreas Pakulat <apaku@gmx.de>
-# Copyright 2008-2012 Philip Lowman <philip@yhbt.com>
-#
-# Distributed under the OSI-approved BSD License (the "License");
-# see accompanying file Copyright.txt for details.
-#
-# This software is distributed WITHOUT ANY WARRANTY; without even the
-# implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
-# See the License for more information.
-#=============================================================================
-# (To distribute this file outside of CMake, substitute the full
-# License text for the above reference.)
-
-
-#-------------------------------------------------------------------------------
-# Before we go searching, check whether boost-cmake is avaialble, unless the
-# user specifically asked NOT to search for boost-cmake.
-#
-# If Boost_DIR is set, this behaves as any find_package call would. If not,
-# it looks at BOOST_ROOT and BOOSTROOT to find Boost.
-#
-if (NOT Boost_NO_BOOST_CMAKE)
- # If Boost_DIR is not set, look for BOOSTROOT and BOOST_ROOT as alternatives,
- # since these are more conventional for Boost.
- if ("$ENV{Boost_DIR}" STREQUAL "")
- if (NOT "$ENV{BOOST_ROOT}" STREQUAL "")
- set(ENV{Boost_DIR} $ENV{BOOST_ROOT})
- elseif (NOT "$ENV{BOOSTROOT}" STREQUAL "")
- set(ENV{Boost_DIR} $ENV{BOOSTROOT})
- endif()
- endif()
-
- # Do the same find_package call but look specifically for the CMake version.
- # Note that args are passed in the Boost_FIND_xxxxx variables, so there is no
- # need to delegate them to this find_package call.
- find_package(Boost QUIET NO_MODULE)
-
- # If we found boost-cmake, then we're done. Print out what we found.
- # Otherwise let the rest of the module try to find it.
- if (Boost_FOUND)
- message("Boost ${Boost_FIND_VERSION} found.")
- if (Boost_FIND_COMPONENTS)
- message("Found Boost components:")
- message(" ${Boost_FIND_COMPONENTS}")
- endif()
- return()
- endif()
-endif()
-
-
-#-------------------------------------------------------------------------------
-# FindBoost functions & macros
-#
-
-############################################
-#
-# Check the existence of the libraries.
-#
-############################################
-# This macro was taken directly from the FindQt4.cmake file that is included
-# with the CMake distribution. This is NOT my work. All work was done by the
-# original authors of the FindQt4.cmake file. Only minor modifications were
-# made to remove references to Qt and make this file more generally applicable
-# And ELSE/ENDIF pairs were removed for readability.
-#########################################################################
-
-macro(_Boost_ADJUST_LIB_VARS basename)
- if(Boost_INCLUDE_DIR )
- if(Boost_${basename}_LIBRARY_DEBUG AND Boost_${basename}_LIBRARY_RELEASE)
- # if the generator supports configuration types then set
- # optimized and debug libraries, or if the CMAKE_BUILD_TYPE has a value
- if(CMAKE_CONFIGURATION_TYPES OR CMAKE_BUILD_TYPE)
- set(Boost_${basename}_LIBRARY optimized ${Boost_${basename}_LIBRARY_RELEASE} debug ${Boost_${basename}_LIBRARY_DEBUG})
- else()
- # if there are no configuration types and CMAKE_BUILD_TYPE has no value
- # then just use the release libraries
- set(Boost_${basename}_LIBRARY ${Boost_${basename}_LIBRARY_RELEASE} )
- endif()
- # FIXME: This probably should be set for both cases
- set(Boost_${basename}_LIBRARIES optimized ${Boost_${basename}_LIBRARY_RELEASE} debug ${Boost_${basename}_LIBRARY_DEBUG})
- endif()
-
- # if only the release version was found, set the debug variable also to the release version
- if(Boost_${basename}_LIBRARY_RELEASE AND NOT Boost_${basename}_LIBRARY_DEBUG)
- set(Boost_${basename}_LIBRARY_DEBUG ${Boost_${basename}_LIBRARY_RELEASE})
- set(Boost_${basename}_LIBRARY ${Boost_${basename}_LIBRARY_RELEASE})
- set(Boost_${basename}_LIBRARIES ${Boost_${basename}_LIBRARY_RELEASE})
- endif()
-
- # if only the debug version was found, set the release variable also to the debug version
- if(Boost_${basename}_LIBRARY_DEBUG AND NOT Boost_${basename}_LIBRARY_RELEASE)
- set(Boost_${basename}_LIBRARY_RELEASE ${Boost_${basename}_LIBRARY_DEBUG})
- set(Boost_${basename}_LIBRARY ${Boost_${basename}_LIBRARY_DEBUG})
- set(Boost_${basename}_LIBRARIES ${Boost_${basename}_LIBRARY_DEBUG})
- endif()
-
- # If the debug & release library ends up being the same, omit the keywords
- if(${Boost_${basename}_LIBRARY_RELEASE} STREQUAL ${Boost_${basename}_LIBRARY_DEBUG})
- set(Boost_${basename}_LIBRARY ${Boost_${basename}_LIBRARY_RELEASE} )
- set(Boost_${basename}_LIBRARIES ${Boost_${basename}_LIBRARY_RELEASE} )
- endif()
-
- if(Boost_${basename}_LIBRARY)
- set(Boost_${basename}_LIBRARY ${Boost_${basename}_LIBRARY} CACHE FILEPATH "The Boost ${basename} library")
-
- # Remove superfluous "debug" / "optimized" keywords from
- # Boost_LIBRARY_DIRS
- foreach(_boost_my_lib ${Boost_${basename}_LIBRARY})
- get_filename_component(_boost_my_lib_path "${_boost_my_lib}" PATH)
- list(APPEND Boost_LIBRARY_DIRS ${_boost_my_lib_path})
- endforeach()
- list(REMOVE_DUPLICATES Boost_LIBRARY_DIRS)
-
- set(Boost_LIBRARY_DIRS ${Boost_LIBRARY_DIRS} CACHE FILEPATH "Boost library directory")
- set(Boost_${basename}_FOUND ON CACHE INTERNAL "Whether the Boost ${basename} library found")
- endif(Boost_${basename}_LIBRARY)
-
- endif(Boost_INCLUDE_DIR )
- # Make variables changeble to the advanced user
- mark_as_advanced(
- Boost_${basename}_LIBRARY
- Boost_${basename}_LIBRARY_RELEASE
- Boost_${basename}_LIBRARY_DEBUG
- )
-endmacro(_Boost_ADJUST_LIB_VARS)
-
-#-------------------------------------------------------------------------------
-
-#
-# Runs compiler with "-dumpversion" and parses major/minor
-# version with a regex.
-#
-function(_Boost_COMPILER_DUMPVERSION _OUTPUT_VERSION)
-
- exec_program(${CMAKE_CXX_COMPILER}
- ARGS ${CMAKE_CXX_COMPILER_ARG1} -dumpversion
- OUTPUT_VARIABLE _boost_COMPILER_VERSION
- )
- string(REGEX REPLACE "([0-9])\\.([0-9])(\\.[0-9])?" "\\1\\2"
- _boost_COMPILER_VERSION ${_boost_COMPILER_VERSION})
-
- set(${_OUTPUT_VERSION} ${_boost_COMPILER_VERSION} PARENT_SCOPE)
-endfunction()
-
-#
-# A convenience function for marking desired components
-# as found or not
-#
-function(_Boost_MARK_COMPONENTS_FOUND _yes_or_no)
- foreach(COMPONENT ${Boost_FIND_COMPONENTS})
- string(TOUPPER ${COMPONENT} UPPERCOMPONENT)
- set(Boost_${UPPERCOMPONENT}_FOUND ${_yes_or_no} CACHE INTERNAL "Whether the Boost ${COMPONENT} library found" FORCE)
- endforeach()
-endfunction()
-
-#
-# Take a list of libraries with "thread" in it
-# and prepend duplicates with "thread_${Boost_THREADAPI}"
-# at the front of the list
-#
-function(_Boost_PREPEND_LIST_WITH_THREADAPI _output)
- set(_orig_libnames ${ARGN})
- string(REPLACE "thread" "thread_${Boost_THREADAPI}" _threadapi_libnames "${_orig_libnames}")
- set(${_output} ${_threadapi_libnames} ${_orig_libnames} PARENT_SCOPE)
-endfunction()
-
-#
-# If a library is found, replace its cache entry with its REALPATH
-#
-function(_Boost_SWAP_WITH_REALPATH _library _docstring)
- if(${_library})
- get_filename_component(_boost_filepathreal ${${_library}} REALPATH)
- unset(${_library} CACHE)
- set(${_library} ${_boost_filepathreal} CACHE FILEPATH "${_docstring}")
- endif()
-endfunction()
-
-function(_Boost_CHECK_SPELLING _var)
- if(${_var})
- string(TOUPPER ${_var} _var_UC)
- message(FATAL_ERROR "ERROR: ${_var} is not the correct spelling. The proper spelling is ${_var_UC}.")
- endif()
-endfunction()
-
-# Guesses Boost's compiler prefix used in built library names
-# Returns the guess by setting the variable pointed to by _ret
-function(_Boost_GUESS_COMPILER_PREFIX _ret)
- if("${CMAKE_CXX_COMPILER_ID}" STREQUAL "Intel"
- OR "${CMAKE_CXX_COMPILER}" MATCHES "icl"
- OR "${CMAKE_CXX_COMPILER}" MATCHES "icpc")
- if(WIN32)
- set (_boost_COMPILER "-iw")
- else()
- set (_boost_COMPILER "-il")
- endif()
- elseif (MSVC11)
- set(_boost_COMPILER "-vc110")
- elseif (MSVC10)
- set(_boost_COMPILER "-vc100")
- elseif (MSVC90)
- set(_boost_COMPILER "-vc90")
- elseif (MSVC80)
- set(_boost_COMPILER "-vc80")
- elseif (MSVC71)
- set(_boost_COMPILER "-vc71")
- elseif (MSVC70) # Good luck!
- set(_boost_COMPILER "-vc7") # yes, this is correct
- elseif (MSVC60) # Good luck!
- set(_boost_COMPILER "-vc6") # yes, this is correct
- elseif (BORLAND)
- set(_boost_COMPILER "-bcb")
- elseif("${CMAKE_CXX_COMPILER_ID}" STREQUAL "SunPro")
- set(_boost_COMPILER "-sw")
- elseif (MINGW)
- if(${Boost_MAJOR_VERSION}.${Boost_MINOR_VERSION} VERSION_LESS 1.34)
- set(_boost_COMPILER "-mgw") # no GCC version encoding prior to 1.34
- else()
- _Boost_COMPILER_DUMPVERSION(_boost_COMPILER_VERSION)
- set(_boost_COMPILER "-mgw${_boost_COMPILER_VERSION}")
- endif()
- elseif (UNIX)
- if (CMAKE_COMPILER_IS_GNUCXX)
- if(${Boost_MAJOR_VERSION}.${Boost_MINOR_VERSION} VERSION_LESS 1.34)
- set(_boost_COMPILER "-gcc") # no GCC version encoding prior to 1.34
- else()
- _Boost_COMPILER_DUMPVERSION(_boost_COMPILER_VERSION)
- # Determine which version of GCC we have.
- if(APPLE)
- if(Boost_MINOR_VERSION)
- if(${Boost_MINOR_VERSION} GREATER 35)
- # In Boost 1.36.0 and newer, the mangled compiler name used
- # on Mac OS X/Darwin is "xgcc".
- set(_boost_COMPILER "-xgcc${_boost_COMPILER_VERSION}")
- else(${Boost_MINOR_VERSION} GREATER 35)
- # In Boost <= 1.35.0, there is no mangled compiler name for
- # the Mac OS X/Darwin version of GCC.
- set(_boost_COMPILER "")
- endif(${Boost_MINOR_VERSION} GREATER 35)
- else(Boost_MINOR_VERSION)
- # We don't know the Boost version, so assume it's
- # pre-1.36.0.
- set(_boost_COMPILER "")
- endif(Boost_MINOR_VERSION)
- else()
- set(_boost_COMPILER "-gcc${_boost_COMPILER_VERSION}")
- endif()
- endif()
- endif (CMAKE_COMPILER_IS_GNUCXX)
- else()
- # TODO at least Boost_DEBUG here?
- set(_boost_COMPILER "")
- endif()
- set(${_ret} ${_boost_COMPILER} PARENT_SCOPE)
-endfunction()
-
-#
-# End functions/macros
-#
-#-------------------------------------------------------------------------------
-
-#-------------------------------------------------------------------------------
-# main.
-#-------------------------------------------------------------------------------
-
-if(NOT DEFINED Boost_USE_MULTITHREADED)
- set(Boost_USE_MULTITHREADED TRUE)
-endif()
-
-# Check the version of Boost against the requested version.
-if(Boost_FIND_VERSION AND NOT Boost_FIND_VERSION_MINOR)
- message(SEND_ERROR "When requesting a specific version of Boost, you must provide at least the major and minor version numbers, e.g., 1.34")
-endif()
-
-if(Boost_FIND_VERSION_EXACT)
- # The version may appear in a directory with or without the patch
- # level, even when the patch level is non-zero.
- set(_boost_TEST_VERSIONS
- "${Boost_FIND_VERSION_MAJOR}.${Boost_FIND_VERSION_MINOR}.${Boost_FIND_VERSION_PATCH}"
- "${Boost_FIND_VERSION_MAJOR}.${Boost_FIND_VERSION_MINOR}")
-else(Boost_FIND_VERSION_EXACT)
- # The user has not requested an exact version. Among known
- # versions, find those that are acceptable to the user request.
- set(_Boost_KNOWN_VERSIONS ${Boost_ADDITIONAL_VERSIONS}
- "1.56.0" "1.56" "1.55.0" "1.55" "1.54.0" "1.54"
- "1.53.0" "1.53" "1.52.0" "1.52" "1.51.0" "1.51"
- "1.50.0" "1.50" "1.49.0" "1.49" "1.48.0" "1.48" "1.47.0" "1.47" "1.46.1"
- "1.46.0" "1.46" "1.45.0" "1.45" "1.44.0" "1.44" "1.43.0" "1.43" "1.42.0" "1.42"
- "1.41.0" "1.41" "1.40.0" "1.40" "1.39.0" "1.39" "1.38.0" "1.38" "1.37.0" "1.37"
- "1.36.1" "1.36.0" "1.36" "1.35.1" "1.35.0" "1.35" "1.34.1" "1.34.0"
- "1.34" "1.33.1" "1.33.0" "1.33")
- set(_boost_TEST_VERSIONS)
- if(Boost_FIND_VERSION)
- set(_Boost_FIND_VERSION_SHORT "${Boost_FIND_VERSION_MAJOR}.${Boost_FIND_VERSION_MINOR}")
- # Select acceptable versions.
- foreach(version ${_Boost_KNOWN_VERSIONS})
- if(NOT "${version}" VERSION_LESS "${Boost_FIND_VERSION}")
- # This version is high enough.
- list(APPEND _boost_TEST_VERSIONS "${version}")
- elseif("${version}.99" VERSION_EQUAL "${_Boost_FIND_VERSION_SHORT}.99")
- # This version is a short-form for the requested version with
- # the patch level dropped.
- list(APPEND _boost_TEST_VERSIONS "${version}")
- endif()
- endforeach(version)
- else(Boost_FIND_VERSION)
- # Any version is acceptable.
- set(_boost_TEST_VERSIONS "${_Boost_KNOWN_VERSIONS}")
- endif(Boost_FIND_VERSION)
-endif(Boost_FIND_VERSION_EXACT)
-
-# The reason that we failed to find Boost. This will be set to a
-# user-friendly message when we fail to find some necessary piece of
-# Boost.
-set(Boost_ERROR_REASON)
-
- if(Boost_DEBUG)
- # Output some of their choices
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "_boost_TEST_VERSIONS = ${_boost_TEST_VERSIONS}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Boost_USE_MULTITHREADED = ${Boost_USE_MULTITHREADED}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Boost_USE_STATIC_LIBS = ${Boost_USE_STATIC_LIBS}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Boost_USE_STATIC_RUNTIME = ${Boost_USE_STATIC_RUNTIME}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Boost_ADDITIONAL_VERSIONS = ${Boost_ADDITIONAL_VERSIONS}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Boost_NO_SYSTEM_PATHS = ${Boost_NO_SYSTEM_PATHS}")
- endif()
-
- if(WIN32)
- # In windows, automatic linking is performed, so you do not have
- # to specify the libraries. If you are linking to a dynamic
- # runtime, then you can choose to link to either a static or a
- # dynamic Boost library, the default is to do a static link. You
- # can alter this for a specific library "whatever" by defining
- # BOOST_WHATEVER_DYN_LINK to force Boost library "whatever" to be
- # linked dynamically. Alternatively you can force all Boost
- # libraries to dynamic link by defining BOOST_ALL_DYN_LINK.
-
- # This feature can be disabled for Boost library "whatever" by
- # defining BOOST_WHATEVER_NO_LIB, or for all of Boost by defining
- # BOOST_ALL_NO_LIB.
-
- # If you want to observe which libraries are being linked against
- # then defining BOOST_LIB_DIAGNOSTIC will cause the auto-linking
- # code to emit a #pragma message each time a library is selected
- # for linking.
- set(Boost_LIB_DIAGNOSTIC_DEFINITIONS
- "-DBOOST_LIB_DIAGNOSTIC" CACHE STRING "Boost diagnostic define")
- endif(WIN32)
-
- set(_boost_INCLUDE_SEARCH_DIRS_SYSTEM
- C:/boost/include
- C:/boost
- "$ENV{ProgramFiles}/boost/include"
- "$ENV{ProgramFiles}/boost"
- /sw/local/include
- )
-
- _Boost_CHECK_SPELLING(Boost_ROOT)
- _Boost_CHECK_SPELLING(Boost_LIBRARYDIR)
- _Boost_CHECK_SPELLING(Boost_INCLUDEDIR)
-
- # If BOOST_ROOT was defined in the environment, use it.
- if (NOT BOOST_ROOT AND NOT $ENV{Boost_DIR} STREQUAL "")
- set(BOOST_ROOT $ENV{Boost_DIR})
- endif()
-
- # If BOOST_ROOT was defined in the environment, use it.
- if (NOT BOOST_ROOT AND NOT $ENV{BOOST_ROOT} STREQUAL "")
- set(BOOST_ROOT $ENV{BOOST_ROOT})
- endif()
-
- # If BOOSTROOT was defined in the environment, use it.
- if (NOT BOOST_ROOT AND NOT $ENV{BOOSTROOT} STREQUAL "")
- set(BOOST_ROOT $ENV{BOOSTROOT})
- endif()
-
- # If BOOST_INCLUDEDIR was defined in the environment, use it.
- if( NOT $ENV{BOOST_INCLUDEDIR} STREQUAL "" )
- set(BOOST_INCLUDEDIR $ENV{BOOST_INCLUDEDIR})
- endif()
-
- # If BOOST_LIBRARYDIR was defined in the environment, use it.
- if( NOT $ENV{BOOST_LIBRARYDIR} STREQUAL "" )
- set(BOOST_LIBRARYDIR $ENV{BOOST_LIBRARYDIR})
- endif()
-
- if( BOOST_ROOT )
- file(TO_CMAKE_PATH ${BOOST_ROOT} BOOST_ROOT)
- endif()
-
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Declared as CMake or Environmental Variables:")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- " BOOST_ROOT = ${BOOST_ROOT}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- " BOOST_INCLUDEDIR = ${BOOST_INCLUDEDIR}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- " BOOST_LIBRARYDIR = ${BOOST_LIBRARYDIR}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "_boost_TEST_VERSIONS = ${_boost_TEST_VERSIONS}")
- endif()
-
- if( Boost_NO_SYSTEM_PATHS)
- set(_boost_FIND_OPTIONS NO_CMAKE_SYSTEM_PATH)
- else()
- set(_boost_INCLUDE_SEARCH_DIRS ${_boost_INCLUDE_SEARCH_DIRS_SYSTEM})
- endif()
-
- if( BOOST_ROOT )
- set(_boost_INCLUDE_SEARCH_DIRS
- ${BOOST_ROOT}/include
- ${BOOST_ROOT}
- ${_boost_INCLUDE_SEARCH_DIRS})
- endif()
-
- # prepend BOOST_INCLUDEDIR to search path if specified
- if( BOOST_INCLUDEDIR )
- file(TO_CMAKE_PATH ${BOOST_INCLUDEDIR} BOOST_INCLUDEDIR)
- set(_boost_INCLUDE_SEARCH_DIRS
- ${BOOST_INCLUDEDIR} ${_boost_INCLUDE_SEARCH_DIRS})
- endif( BOOST_INCLUDEDIR )
-
- # ------------------------------------------------------------------------
- # Search for Boost include DIR
- # ------------------------------------------------------------------------
- # Try to find Boost by stepping backwards through the Boost versions
- # we know about.
- if( NOT Boost_INCLUDE_DIR )
- # Build a list of path suffixes for each version.
- set(_boost_PATH_SUFFIXES)
- foreach(_boost_VER ${_boost_TEST_VERSIONS})
- # Add in a path suffix, based on the required version, ideally
- # we could read this from version.hpp, but for that to work we'd
- # need to know the include dir already
- set(_boost_BOOSTIFIED_VERSION)
-
- # Transform 1.35 => 1_35 and 1.36.0 => 1_36_0
- if(_boost_VER MATCHES "[0-9]+\\.[0-9]+\\.[0-9]+")
- string(REGEX REPLACE "([0-9]+)\\.([0-9]+)\\.([0-9]+)" "\\1_\\2_\\3"
- _boost_BOOSTIFIED_VERSION ${_boost_VER})
- elseif(_boost_VER MATCHES "[0-9]+\\.[0-9]+")
- string(REGEX REPLACE "([0-9]+)\\.([0-9]+)" "\\1_\\2"
- _boost_BOOSTIFIED_VERSION ${_boost_VER})
- endif()
-
- list(APPEND _boost_PATH_SUFFIXES "boost-${_boost_BOOSTIFIED_VERSION}")
- list(APPEND _boost_PATH_SUFFIXES "boost_${_boost_BOOSTIFIED_VERSION}")
-
- endforeach(_boost_VER)
-
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Include debugging info:")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- " _boost_INCLUDE_SEARCH_DIRS = ${_boost_INCLUDE_SEARCH_DIRS}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- " _boost_PATH_SUFFIXES = ${_boost_PATH_SUFFIXES}")
- endif()
-
- # Look for a standard boost header file.
- find_path(Boost_INCLUDE_DIR
- NAMES boost/config.hpp
- HINTS ${_boost_INCLUDE_SEARCH_DIRS}
- PATH_SUFFIXES ${_boost_PATH_SUFFIXES}
- ${_boost_FIND_OPTIONS}
- )
- endif( NOT Boost_INCLUDE_DIR )
-
- # ------------------------------------------------------------------------
- # Extract version information from version.hpp
- # ------------------------------------------------------------------------
-
- if(Boost_INCLUDE_DIR)
- # Extract Boost_VERSION and Boost_LIB_VERSION from version.hpp
- # Read the whole file:
- #
- set(BOOST_VERSION 0)
- set(BOOST_LIB_VERSION "")
- file(READ "${Boost_INCLUDE_DIR}/boost/version.hpp" _boost_VERSION_HPP_CONTENTS)
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "location of version.hpp: ${Boost_INCLUDE_DIR}/boost/version.hpp")
- endif()
-
- string(REGEX REPLACE ".*#define BOOST_VERSION ([0-9]+).*" "\\1" Boost_VERSION "${_boost_VERSION_HPP_CONTENTS}")
- string(REGEX REPLACE ".*#define BOOST_LIB_VERSION \"([0-9_]+)\".*" "\\1" Boost_LIB_VERSION "${_boost_VERSION_HPP_CONTENTS}")
-
- set(Boost_LIB_VERSION ${Boost_LIB_VERSION} CACHE INTERNAL "The library version string for boost libraries")
- set(Boost_VERSION ${Boost_VERSION} CACHE INTERNAL "The version number for boost libraries")
-
- if(NOT "${Boost_VERSION}" STREQUAL "0")
- math(EXPR Boost_MAJOR_VERSION "${Boost_VERSION} / 100000")
- math(EXPR Boost_MINOR_VERSION "${Boost_VERSION} / 100 % 1000")
- math(EXPR Boost_SUBMINOR_VERSION "${Boost_VERSION} % 100")
-
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON}Boost version: ${Boost_MAJOR_VERSION}.${Boost_MINOR_VERSION}.${Boost_SUBMINOR_VERSION}\nBoost include path: ${Boost_INCLUDE_DIR}")
- endif(NOT "${Boost_VERSION}" STREQUAL "0")
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "version.hpp reveals boost "
- "${Boost_MAJOR_VERSION}.${Boost_MINOR_VERSION}.${Boost_SUBMINOR_VERSION}")
- endif()
- else(Boost_INCLUDE_DIR)
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON}Unable to find the Boost header files. Please set BOOST_ROOT to the root directory containing Boost or BOOST_INCLUDEDIR to the directory containing Boost's headers.")
- endif(Boost_INCLUDE_DIR)
-
- # ------------------------------------------------------------------------
- # Suffix initialization and compiler suffix detection.
- # ------------------------------------------------------------------------
-
- # Setting some more suffixes for the library
- set(Boost_LIB_PREFIX "")
- if ( WIN32 AND Boost_USE_STATIC_LIBS AND NOT CYGWIN)
- set(Boost_LIB_PREFIX "lib")
- endif()
-
- if (Boost_COMPILER)
- set(_boost_COMPILER ${Boost_COMPILER})
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "using user-specified Boost_COMPILER = ${_boost_COMPILER}")
- endif()
- else()
- # Attempt to guess the compiler suffix
- # NOTE: this is not perfect yet, if you experience any issues
- # please report them and use the Boost_COMPILER variable
- # to work around the problems.
- _Boost_GUESS_COMPILER_PREFIX(_boost_COMPILER)
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "guessed _boost_COMPILER = ${_boost_COMPILER}")
- endif()
- endif()
-
- set (_boost_MULTITHREADED "-mt")
- if( NOT Boost_USE_MULTITHREADED )
- set (_boost_MULTITHREADED "")
- endif()
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "_boost_MULTITHREADED = ${_boost_MULTITHREADED}")
- endif()
-
- #======================
- # Systematically build up the Boost ABI tag
- # http://boost.org/doc/libs/1_41_0/more/getting_started/windows.html#library-naming
- set( _boost_RELEASE_ABI_TAG "-")
- set( _boost_DEBUG_ABI_TAG "-")
- # Key Use this library when:
- # s linking statically to the C++ standard library and
- # compiler runtime support libraries.
- if(Boost_USE_STATIC_RUNTIME)
- set( _boost_RELEASE_ABI_TAG "${_boost_RELEASE_ABI_TAG}s")
- set( _boost_DEBUG_ABI_TAG "${_boost_DEBUG_ABI_TAG}s")
- endif()
- # g using debug versions of the standard and runtime
- # support libraries
- if(WIN32)
- if(MSVC OR "${CMAKE_CXX_COMPILER}" MATCHES "icl"
- OR "${CMAKE_CXX_COMPILER}" MATCHES "icpc")
- set(_boost_DEBUG_ABI_TAG "${_boost_DEBUG_ABI_TAG}g")
- endif()
- endif()
- # y using special debug build of python
- if(Boost_USE_DEBUG_PYTHON)
- set(_boost_DEBUG_ABI_TAG "${_boost_DEBUG_ABI_TAG}y")
- endif()
- # d using a debug version of your code
- set(_boost_DEBUG_ABI_TAG "${_boost_DEBUG_ABI_TAG}d")
- # p using the STLport standard library rather than the
- # default one supplied with your compiler
- if(Boost_USE_STLPORT)
- set( _boost_RELEASE_ABI_TAG "${_boost_RELEASE_ABI_TAG}p")
- set( _boost_DEBUG_ABI_TAG "${_boost_DEBUG_ABI_TAG}p")
- endif()
- # n using the STLport deprecated "native iostreams" feature
- if(Boost_USE_STLPORT_DEPRECATED_NATIVE_IOSTREAMS)
- set( _boost_RELEASE_ABI_TAG "${_boost_RELEASE_ABI_TAG}n")
- set( _boost_DEBUG_ABI_TAG "${_boost_DEBUG_ABI_TAG}n")
- endif()
-
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "_boost_RELEASE_ABI_TAG = ${_boost_RELEASE_ABI_TAG}")
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "_boost_DEBUG_ABI_TAG = ${_boost_DEBUG_ABI_TAG}")
- endif()
-
- # ------------------------------------------------------------------------
- # Begin finding boost libraries
- # ------------------------------------------------------------------------
-
- if(BOOST_ROOT)
- set(_boost_LIBRARY_SEARCH_DIRS_ALWAYS
- ${BOOST_ROOT}/lib
- ${BOOST_ROOT}/stage/lib)
- endif()
- set(_boost_LIBRARY_SEARCH_DIRS_ALWAYS
- ${_boost_LIBRARY_SEARCH_DIRS_ALWAYS}
- ${Boost_INCLUDE_DIR}/lib
- ${Boost_INCLUDE_DIR}/../lib
- ${Boost_INCLUDE_DIR}/stage/lib
- )
- set(_boost_LIBRARY_SEARCH_DIRS_SYSTEM
- C:/boost/lib
- C:/boost
- "$ENV{ProgramFiles}/boost/boost_${Boost_MAJOR_VERSION}_${Boost_MINOR_VERSION}_${Boost_SUBMINOR_VERSION}/lib"
- "$ENV{ProgramFiles}/boost/boost_${Boost_MAJOR_VERSION}_${Boost_MINOR_VERSION}/lib"
- "$ENV{ProgramFiles}/boost/lib"
- "$ENV{ProgramFiles}/boost"
- /sw/local/lib
- )
- set(_boost_LIBRARY_SEARCH_DIRS ${_boost_LIBRARY_SEARCH_DIRS_ALWAYS})
- if( Boost_NO_SYSTEM_PATHS )
- set(_boost_FIND_OPTIONS NO_CMAKE_SYSTEM_PATH)
- else()
- list(APPEND _boost_LIBRARY_SEARCH_DIRS ${_boost_LIBRARY_SEARCH_DIRS_SYSTEM})
- endif()
-
- # prepend BOOST_LIBRARYDIR to search path if specified
- if( BOOST_LIBRARYDIR )
- file(TO_CMAKE_PATH ${BOOST_LIBRARYDIR} BOOST_LIBRARYDIR)
- set(_boost_LIBRARY_SEARCH_DIRS
- ${BOOST_LIBRARYDIR} ${_boost_LIBRARY_SEARCH_DIRS})
- endif()
-
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "_boost_LIBRARY_SEARCH_DIRS = ${_boost_LIBRARY_SEARCH_DIRS}")
- endif()
-
- # Support preference of static libs by adjusting CMAKE_FIND_LIBRARY_SUFFIXES
- if( Boost_USE_STATIC_LIBS )
- set( _boost_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES})
- if(WIN32)
- set(CMAKE_FIND_LIBRARY_SUFFIXES .lib .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
- else()
- set(CMAKE_FIND_LIBRARY_SUFFIXES .a )
- endif()
- endif()
-
- # We want to use the tag inline below without risking double dashes
- if(_boost_RELEASE_ABI_TAG)
- if(${_boost_RELEASE_ABI_TAG} STREQUAL "-")
- set(_boost_RELEASE_ABI_TAG "")
- endif()
- endif()
- if(_boost_DEBUG_ABI_TAG)
- if(${_boost_DEBUG_ABI_TAG} STREQUAL "-")
- set(_boost_DEBUG_ABI_TAG "")
- endif()
- endif()
-
- # The previous behavior of FindBoost when Boost_USE_STATIC_LIBS was enabled
- # on WIN32 was to:
- # 1. Search for static libs compiled against a SHARED C++ standard runtime library (use if found)
- # 2. Search for static libs compiled against a STATIC C++ standard runtime library (use if found)
- # We maintain this behavior since changing it could break people's builds.
- # To disable the ambiguous behavior, the user need only
- # set Boost_USE_STATIC_RUNTIME either ON or OFF.
- set(_boost_STATIC_RUNTIME_WORKAROUND false)
- if(WIN32 AND Boost_USE_STATIC_LIBS)
- if(NOT DEFINED Boost_USE_STATIC_RUNTIME)
- set(_boost_STATIC_RUNTIME_WORKAROUND true)
- endif()
- endif()
-
- # On versions < 1.35, remove the System library from the considered list
- # since it wasn't added until 1.35.
- if(Boost_VERSION AND Boost_FIND_COMPONENTS)
- if(Boost_VERSION LESS 103500)
- list(REMOVE_ITEM Boost_FIND_COMPONENTS system)
- endif()
- endif()
-
- foreach(COMPONENT ${Boost_FIND_COMPONENTS})
- string(TOUPPER ${COMPONENT} UPPERCOMPONENT)
- set( Boost_${UPPERCOMPONENT}_LIBRARY "Boost_${UPPERCOMPONENT}_LIBRARY-NOTFOUND" )
- set( Boost_${UPPERCOMPONENT}_LIBRARY_RELEASE "Boost_${UPPERCOMPONENT}_LIBRARY_RELEASE-NOTFOUND" )
- set( Boost_${UPPERCOMPONENT}_LIBRARY_DEBUG "Boost_${UPPERCOMPONENT}_LIBRARY_DEBUG-NOTFOUND")
-
- set( _boost_docstring_release "Boost ${COMPONENT} library (release)")
- set( _boost_docstring_debug "Boost ${COMPONENT} library (debug)")
-
- #
- # Find RELEASE libraries
- #
- set(_boost_RELEASE_NAMES
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_RELEASE_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_RELEASE_ABI_TAG}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_RELEASE_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_RELEASE_ABI_TAG}
- ${Boost_LIB_PREFIX}boost_${COMPONENT} )
- if(_boost_STATIC_RUNTIME_WORKAROUND)
- set(_boost_RELEASE_STATIC_ABI_TAG "-s${_boost_RELEASE_ABI_TAG}")
- list(APPEND _boost_RELEASE_NAMES
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_RELEASE_STATIC_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_RELEASE_STATIC_ABI_TAG}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_RELEASE_STATIC_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_RELEASE_STATIC_ABI_TAG} )
- endif()
- if(Boost_THREADAPI AND ${COMPONENT} STREQUAL "thread")
- _Boost_PREPEND_LIST_WITH_THREADAPI(_boost_RELEASE_NAMES ${_boost_RELEASE_NAMES})
- endif()
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Searching for ${UPPERCOMPONENT}_LIBRARY_RELEASE: ${_boost_RELEASE_NAMES}")
- endif()
- find_library(Boost_${UPPERCOMPONENT}_LIBRARY_RELEASE
- NAMES ${_boost_RELEASE_NAMES}
- HINTS ${_boost_LIBRARY_SEARCH_DIRS}
- ${_boost_FIND_OPTIONS}
- DOC "${_boost_docstring_release}"
- )
-
- #
- # Find DEBUG libraries
- #
- set(_boost_DEBUG_NAMES
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_DEBUG_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_DEBUG_ABI_TAG}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_DEBUG_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_DEBUG_ABI_TAG}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}
- ${Boost_LIB_PREFIX}boost_${COMPONENT} )
- if(_boost_STATIC_RUNTIME_WORKAROUND)
- set(_boost_DEBUG_STATIC_ABI_TAG "-s${_boost_DEBUG_ABI_TAG}")
- list(APPEND _boost_DEBUG_NAMES
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_DEBUG_STATIC_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_COMPILER}${_boost_MULTITHREADED}${_boost_DEBUG_STATIC_ABI_TAG}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_DEBUG_STATIC_ABI_TAG}-${Boost_LIB_VERSION}
- ${Boost_LIB_PREFIX}boost_${COMPONENT}${_boost_MULTITHREADED}${_boost_DEBUG_STATIC_ABI_TAG} )
- endif()
- if(Boost_THREADAPI AND ${COMPONENT} STREQUAL "thread")
- _Boost_PREPEND_LIST_WITH_THREADAPI(_boost_DEBUG_NAMES ${_boost_DEBUG_NAMES})
- endif()
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
- "Searching for ${UPPERCOMPONENT}_LIBRARY_DEBUG: ${_boost_DEBUG_NAMES}")
- endif()
- find_library(Boost_${UPPERCOMPONENT}_LIBRARY_DEBUG
- NAMES ${_boost_DEBUG_NAMES}
- HINTS ${_boost_LIBRARY_SEARCH_DIRS}
- ${_boost_FIND_OPTIONS}
- DOC "${_boost_docstring_debug}"
- )
-
- if(Boost_REALPATH)
- _Boost_SWAP_WITH_REALPATH(Boost_${UPPERCOMPONENT}_LIBRARY_RELEASE "${_boost_docstring_release}")
- _Boost_SWAP_WITH_REALPATH(Boost_${UPPERCOMPONENT}_LIBRARY_DEBUG "${_boost_docstring_debug}" )
- endif()
-
- _Boost_ADJUST_LIB_VARS(${UPPERCOMPONENT})
-
- endforeach(COMPONENT)
-
- # Restore the original find library ordering
- if( Boost_USE_STATIC_LIBS )
- set(CMAKE_FIND_LIBRARY_SUFFIXES ${_boost_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES})
- endif()
-
- # ------------------------------------------------------------------------
- # End finding boost libraries
- # ------------------------------------------------------------------------
-
- # ------------------------------------------------------------------------
- # Begin long process of determining Boost_FOUND, starting with version
- # number checks, followed by
- # TODO: Ideally the version check logic should happen prior to searching
- # for libraries...
- # ------------------------------------------------------------------------
-
- set(Boost_INCLUDE_DIRS
- ${Boost_INCLUDE_DIR}
- )
-
- set(Boost_FOUND FALSE)
- if(Boost_INCLUDE_DIR)
- set( Boost_FOUND TRUE )
-
- if(Boost_MAJOR_VERSION LESS "${Boost_FIND_VERSION_MAJOR}" )
- set( Boost_FOUND FALSE )
- set(_Boost_VERSION_AGE "old")
- elseif(Boost_MAJOR_VERSION EQUAL "${Boost_FIND_VERSION_MAJOR}" )
- if(Boost_MINOR_VERSION LESS "${Boost_FIND_VERSION_MINOR}" )
- set( Boost_FOUND FALSE )
- set(_Boost_VERSION_AGE "old")
- elseif(Boost_MINOR_VERSION EQUAL "${Boost_FIND_VERSION_MINOR}" )
- if( Boost_FIND_VERSION_PATCH AND Boost_SUBMINOR_VERSION LESS "${Boost_FIND_VERSION_PATCH}" )
- set( Boost_FOUND FALSE )
- set(_Boost_VERSION_AGE "old")
- endif( Boost_FIND_VERSION_PATCH AND Boost_SUBMINOR_VERSION LESS "${Boost_FIND_VERSION_PATCH}" )
- endif( Boost_MINOR_VERSION LESS "${Boost_FIND_VERSION_MINOR}" )
- endif( Boost_MAJOR_VERSION LESS "${Boost_FIND_VERSION_MAJOR}" )
-
- if (NOT Boost_FOUND)
- _Boost_MARK_COMPONENTS_FOUND(OFF)
- endif()
-
- if (Boost_FOUND AND Boost_FIND_VERSION_EXACT)
- # If the user requested an exact version of Boost, check
- # that. We already know that the Boost version we have is >= the
- # requested version.
- set(_Boost_VERSION_AGE "new")
-
- # If the user didn't specify a patchlevel, it's 0.
- if (NOT Boost_FIND_VERSION_PATCH)
- set(Boost_FIND_VERSION_PATCH 0)
- endif (NOT Boost_FIND_VERSION_PATCH)
-
- # We'll set Boost_FOUND true again if we have an exact version match.
- set(Boost_FOUND FALSE)
- _Boost_MARK_COMPONENTS_FOUND(OFF)
- if(Boost_MAJOR_VERSION EQUAL "${Boost_FIND_VERSION_MAJOR}" )
- if(Boost_MINOR_VERSION EQUAL "${Boost_FIND_VERSION_MINOR}" )
- if(Boost_SUBMINOR_VERSION EQUAL "${Boost_FIND_VERSION_PATCH}" )
- set( Boost_FOUND TRUE )
- _Boost_MARK_COMPONENTS_FOUND(ON)
- endif(Boost_SUBMINOR_VERSION EQUAL "${Boost_FIND_VERSION_PATCH}" )
- endif( Boost_MINOR_VERSION EQUAL "${Boost_FIND_VERSION_MINOR}" )
- endif( Boost_MAJOR_VERSION EQUAL "${Boost_FIND_VERSION_MAJOR}" )
- endif (Boost_FOUND AND Boost_FIND_VERSION_EXACT)
-
- if(NOT Boost_FOUND)
- # State that we found a version of Boost that is too new or too old.
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON}\nDetected version of Boost is too ${_Boost_VERSION_AGE}. Requested version was ${Boost_FIND_VERSION_MAJOR}.${Boost_FIND_VERSION_MINOR}")
- if (Boost_FIND_VERSION_PATCH)
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON}.${Boost_FIND_VERSION_PATCH}")
- endif (Boost_FIND_VERSION_PATCH)
- if (NOT Boost_FIND_VERSION_EXACT)
- set(Boost_ERROR_REASON "${Boost_ERROR_REASON} (or newer)")
- endif (NOT Boost_FIND_VERSION_EXACT)
- set(Boost_ERROR_REASON "${Boost_ERROR_REASON}.")
- endif (NOT Boost_FOUND)
-
- # Always check for missing components
- set(_boost_CHECKED_COMPONENT FALSE)
- set(_Boost_MISSING_COMPONENTS "")
- foreach(COMPONENT ${Boost_FIND_COMPONENTS})
- string(TOUPPER ${COMPONENT} COMPONENT)
- set(_boost_CHECKED_COMPONENT TRUE)
- if(NOT Boost_${COMPONENT}_FOUND)
- string(TOLOWER ${COMPONENT} COMPONENT)
- list(APPEND _Boost_MISSING_COMPONENTS ${COMPONENT})
- set( Boost_FOUND FALSE)
- endif()
- endforeach(COMPONENT)
-
- if(Boost_DEBUG)
- message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] Boost_FOUND = ${Boost_FOUND}")
- endif()
-
- if (_Boost_MISSING_COMPONENTS)
- # We were unable to find some libraries, so generate a sensible
- # error message that lists the libraries we were unable to find.
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON}\nThe following Boost libraries could not be found:\n")
- foreach(COMPONENT ${_Boost_MISSING_COMPONENTS})
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON} boost_${COMPONENT}\n")
- endforeach(COMPONENT)
-
- list(LENGTH Boost_FIND_COMPONENTS Boost_NUM_COMPONENTS_WANTED)
- list(LENGTH _Boost_MISSING_COMPONENTS Boost_NUM_MISSING_COMPONENTS)
- if (${Boost_NUM_COMPONENTS_WANTED} EQUAL ${Boost_NUM_MISSING_COMPONENTS})
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON}No Boost libraries were found. You may need to set BOOST_LIBRARYDIR to the directory containing Boost libraries or BOOST_ROOT to the location of Boost.")
- else (${Boost_NUM_COMPONENTS_WANTED} EQUAL ${Boost_NUM_MISSING_COMPONENTS})
- set(Boost_ERROR_REASON
- "${Boost_ERROR_REASON}Some (but not all) of the required Boost libraries were found. You may need to install these additional Boost libraries. Alternatively, set BOOST_LIBRARYDIR to the directory containing Boost libraries or BOOST_ROOT to the location of Boost.")
- endif (${Boost_NUM_COMPONENTS_WANTED} EQUAL ${Boost_NUM_MISSING_COMPONENTS})
- endif (_Boost_MISSING_COMPONENTS)
-
- if( NOT Boost_LIBRARY_DIRS AND NOT _boost_CHECKED_COMPONENT )
- # Compatibility Code for backwards compatibility with CMake
- # 2.4's FindBoost module.
-
- # Look for the boost library path.
- # Note that the user may not have installed any libraries
- # so it is quite possible the Boost_LIBRARY_DIRS may not exist.
- set(_boost_LIB_DIR ${Boost_INCLUDE_DIR})
-
- if("${_boost_LIB_DIR}" MATCHES "boost-[0-9]+")
- get_filename_component(_boost_LIB_DIR ${_boost_LIB_DIR} PATH)
- endif()
-
- if("${_boost_LIB_DIR}" MATCHES "/include$")
- # Strip off the trailing "/include" in the path.
- get_filename_component(_boost_LIB_DIR ${_boost_LIB_DIR} PATH)
- endif()
-
- if(EXISTS "${_boost_LIB_DIR}/lib")
- set(_boost_LIB_DIR ${_boost_LIB_DIR}/lib)
- else()
- if(EXISTS "${_boost_LIB_DIR}/stage/lib")
- set(_boost_LIB_DIR ${_boost_LIB_DIR}/stage/lib)
- else()
- set(_boost_LIB_DIR "")
- endif()
- endif()
-
- if(_boost_LIB_DIR AND EXISTS "${_boost_LIB_DIR}")
- set(Boost_LIBRARY_DIRS ${_boost_LIB_DIR} CACHE FILEPATH "Boost library directory")
- endif()
-
- endif( NOT Boost_LIBRARY_DIRS AND NOT _boost_CHECKED_COMPONENT )
-
- else(Boost_INCLUDE_DIR)
- set( Boost_FOUND FALSE)
- endif(Boost_INCLUDE_DIR)
-
- # ------------------------------------------------------------------------
- # Notification to end user about what was found
- # ------------------------------------------------------------------------
-
- if(Boost_FOUND)
- if(NOT Boost_FIND_QUIETLY)
- message(STATUS "Boost version: ${Boost_MAJOR_VERSION}.${Boost_MINOR_VERSION}.${Boost_SUBMINOR_VERSION}")
- if(Boost_FIND_COMPONENTS)
- message(STATUS "Found the following Boost libraries:")
- endif()
- endif(NOT Boost_FIND_QUIETLY)
- foreach( COMPONENT ${Boost_FIND_COMPONENTS} )
- string( TOUPPER ${COMPONENT} UPPERCOMPONENT )
- if( Boost_${UPPERCOMPONENT}_FOUND )
- if(NOT Boost_FIND_QUIETLY)
- message (STATUS " ${COMPONENT}")
- endif(NOT Boost_FIND_QUIETLY)
- set(Boost_LIBRARIES ${Boost_LIBRARIES} ${Boost_${UPPERCOMPONENT}_LIBRARY})
- endif( Boost_${UPPERCOMPONENT}_FOUND )
- endforeach(COMPONENT)
- else()
- if(Boost_FIND_REQUIRED)
- message(SEND_ERROR "Unable to find the requested Boost libraries.\n${Boost_ERROR_REASON}")
- else()
- if(NOT Boost_FIND_QUIETLY)
- # we opt not to automatically output Boost_ERROR_REASON here as
- # it could be quite lengthy and somewhat imposing in its requests
- # Since Boost is not always a required dependency we'll leave this
- # up to the end-user.
- if(Boost_DEBUG OR Boost_DETAILED_FAILURE_MSG)
- message(STATUS "Could NOT find Boost\n${Boost_ERROR_REASON}")
- else()
- message(STATUS "Could NOT find Boost")
- endif()
- endif()
- endif(Boost_FIND_REQUIRED)
- endif()
-
- # show the Boost_INCLUDE_DIRS AND Boost_LIBRARIES variables only in the advanced view
- mark_as_advanced(Boost_INCLUDE_DIR
- Boost_INCLUDE_DIRS
- Boost_LIBRARY_DIRS
- )
diff --git a/cmake_support/FindEigen.cmake b/cmake_support/FindEIGEN.cmake
similarity index 100%
rename from cmake_support/FindEigen.cmake
rename to cmake_support/FindEIGEN.cmake
diff --git a/cmake_support/FindNumpy.cmake b/cmake_support/FindNumpy.cmake
index e5bd944544c090fbde843c25fb561228cd8f36ca..2f67a64edf1586f32965dd5c8f85834b88148977 100644
--- a/cmake_support/FindNumpy.cmake
+++ b/cmake_support/FindNumpy.cmake
@@ -5,8 +5,8 @@ endif (PYTHON_NUMPY_INCLUDE_DIR)
#INCLUDE(FindPython)
-IF(PYTHON_BINARY)
- EXEC_PROGRAM ("${PYTHON_BINARY}"
+IF(Python_EXECUTABLE)
+ EXEC_PROGRAM ("${Python_EXECUTABLE}"
ARGS "-c 'import numpy; print(numpy.get_include())'"
OUTPUT_VARIABLE PYTHON_NUMPY_INCLUDE_DIR
RETURN_VALUE PYTHON_NUMPY_NOT_FOUND)
@@ -16,7 +16,7 @@ IF(PYTHON_BINARY)
set (PYTHON_NUMPY_FOUND TRUE)
set (PYTHON_NUMPY_INCLUDE_DIR ${PYTHON_NUMPY_INCLUDE_DIR} CACHE STRING "Numpy include path")
endif (PYTHON_NUMPY_NOT_FOUND)
-ENDIF(PYTHON_BINARY)
+ENDIF(Python_EXECUTABLE)
if (PYTHON_NUMPY_FOUND)
if (NOT PYTHON_NUMPY_FIND_QUIETLY)
diff --git a/cmake_support/FindOPENSTRUCTURE.cmake b/cmake_support/FindOPENSTRUCTURE.cmake
index eee4c7357f498b35cd5cfbba7f06c6eb51f12fbc..2fea7c6730e72717600113a984613a8f064e9344 100644
--- a/cmake_support/FindOPENSTRUCTURE.cmake
+++ b/cmake_support/FindOPENSTRUCTURE.cmake
@@ -25,7 +25,7 @@ macro(find_OPENSTRUCTURE OPENSTRUCTURE_ROOT NAMES HEADER_NAMES)
set(FOUND_LIB FOUND_LIB-NOTFOUND)
find_library(FOUND_LIB
NAMES ost_${LIB}
- HINTS "${PYTHON_ROOT}"
+ HINTS "${Python_ROOT_DIR}"
PATH ${OPENSTRUCTURE_ROOT}
PATH_SUFFIXES lib lib64
NO_SYSTEM_ENVIRONMENT_PATH NO_DEFAULT_PATH
@@ -84,4 +84,4 @@ else (OPENSTRUCTURE_FOUND)
if (OPENSTRUCTURE_FIND_REQUIRED)
message(FATAL_ERROR "Could not find OpenStructure")
endif ()
-endif ()
\ No newline at end of file
+endif ()
diff --git a/cmake_support/FindPython.cmake b/cmake_support/FindPython.cmake
deleted file mode 100644
index 852c91d44dbc345a305aa08633d66b4f0a5d56e6..0000000000000000000000000000000000000000
--- a/cmake_support/FindPython.cmake
+++ /dev/null
@@ -1,184 +0,0 @@
-#-------------------------------------------------------------------------------
-# Check for Python Libraries
-#
-# PYTHON_IGNORE_FRAMEWORKS if set, do not check for python frameworks.
-# has meaning on macOS only
-# PYTHON_ROOT Prefix for python libraries
-# PYTHON_MIN_VERSION minimal python version required
-#
-# When Python is found, the result is placed in the following variables:
-#
-# PYTHON_LIBRARIES is set to the library and linker flags used to
-# link against python
-# PYTHON_VERSION is set to the version of python
-# PYTHON_INCLUDE_PATH is set to the path that contains Python.h
-# PYTHON_BINARY is set to the path to the python executable
-#
-# Author: Marco Biasini
-#-------------------------------------------------------------------------------
-
-set(PYTHON_VERSIONS 3.8 3.7 3.6 )
-set(PYTHON_MIN_VERSION 3.6.0)
-
-#-------------------------------------------------------------------------------
-# check for python framework
-# this macro honours the values of PYTHON_ROOT
-#-------------------------------------------------------------------------------
-macro(check_for_python_framework)
- set(_FRAMEWORK_SEARCH_PATHS /Library/Frameworks/ /System/Library/Frameworks)
- if(PYTHON_ROOT)
- set(_FRAMEWORK_SEARCH_PATHS ${PYTHON_ROOT}/Library/Frameworks)
- endif()
- foreach(_PATH ${_FRAMEWORK_SEARCH_PATHS})
- set(_FULL_FRAMEWORK_NAME "${_PATH}/Python.framework")
- if(EXISTS ${_FULL_FRAMEWORK_NAME})
- set(PYTHON_FRAMEWORK ON)
- set(PYTHON_INCLUDE_PATH "${_FULL_FRAMEWORK_NAME}/Headers")
- set(PYTHON_FRAMEWORK_PATH "${_FULL_FRAMEWORK_NAME}/Python")
- endif()
- endforeach()
-endmacro()
-
-
-
-macro(_find_python PYTHON_ROOT VERSION)
- string(REPLACE "." "" _VERSION_NO_DOTS "${VERSION}")
- if(PYTHON_ROOT)
- find_library(PYTHON_LIBRARIES
- NAMES "python${_VERSION_NO_DOTS}" "python${VERSION}"
- "python${_VERSION_NO_DOTS}m" "python${VERSION}m"
- HINTS "${PYTHON_ROOT}"
- PATH_SUFFIXES lib libs
- NO_SYSTEM_ENVIRONMENT_PATH NO_DEFAULT_PATH
- )
- find_path(PYTHON_INCLUDE_PATH
- NAMES Python.h
- HINTS "${PYTHON_ROOT}/include"
- PATH_SUFFIXES include "python${_VERSION_NO_DOTS}" "python${VERSION}"
- "python${_VERSION_NO_DOTS}m" "python${VERSION}m"
- NO_SYSTEM_ENVIRONMENT_PATH NO_DEFAULT_PATH
- )
- else()
- find_library(PYTHON_LIBRARIES
- NAMES "python${_VERSION_NO_DOTS}" "python${VERSION}"
- "python${_VERSION_NO_DOTS}m" "python${VERSION}m"
- PATH_SUFFIXES lib
- )
- find_path(PYTHON_INCLUDE_PATH
- NAMES Python.h
- PATH_SUFFIXES include "python${_VERSION_NO_DOTS}" "python${VERSION}"
- "python${_VERSION_NO_DOTS}m" "python${VERSION}m"
- )
- endif()
-endmacro()
-
-macro(_find_python_bin PYTHON_ROOT VERSION)
- string(REPLACE "." "" _VERSION_NO_DOTS "${VERSION}")
- if(PYTHON_ROOT)
- find_program(PYTHON_BINARY
- NAMES "python${_VERSION_NO_DOTS}" "python${VERSION}" python.exe
- HINTS "${PYTHON_ROOT}"
- PATH_SUFFIXES bin
- NO_SYSTEM_ENVIRONMENT_PATH NO_DEFAULT_PATH
- )
- else()
- find_program(PYTHON_BINARY
- NAMES "python${_VERSION_NO_DOTS}" "python${VERSION}"
- HINTS "${CMAKE_PREFIX_PATH}"
- PATH_SUFFIXES bin
- )
- endif()
-endmacro()
-
-#-------------------------------------------------------------------------------
-# check for python lib
-#
-# this macro honours the values of PYTHON_ROOT and PYTHON_VERSION
-#-------------------------------------------------------------------------------
-macro(check_for_python_lib)
- if(PYTHON_VERSION)
- _find_python("${PYTHON_ROOT}" "${PYTHON_VERSION}")
- else()
- foreach(_VERSION ${PYTHON_VERSIONS})
- if((${PYTHON_MIN_VERSION} VERSION_LESS ${_VERSION}) OR
- (${PYTHON_MIN_VERSION} VERSION_EQUAL ${_VERSION}))
- _find_python("${PYTHON_ROOT}" "${_VERSION}")
- if(PYTHON_LIBRARIES)
- set(PYTHON_VERSION "${_VERSION}")
- break()
- endif()
- endif()
- endforeach()
- endif()
- # fallback to non-versioned naming scheme
- if (NOT $PYTHON_LIBRARIES)
- _find_python("${PYTHON_ROOT}" "")
- endif()
-endmacro()
-
-macro(check_for_python_binary)
- if(PYTHON_VERSION)
- _find_python_bin("${PYTHON_ROOT}" "${PYTHON_VERSION}")
- else()
- foreach(_VERSION ${PYTHON_VERSIONS})
- if((${PYTHON_MIN_VERSION} VERSION_LESS ${_VERSION}) OR
- (${PYTHON_MIN_VERSION} VERSION_EQUAL ${_VERSION}))
- _find_python_bin("${PYTHON_ROOT}" "${_VERSION}")
- if(PYTHON_BINARY)
- set(PYTHON_VERSION "${_VERSION}")
- # disallow all versions except for the one we just found. This makes
- # sure we don't mismatch the python binary and the libraries.
- set(PYTHON_VERSIONS "${_VERSION}")
- break()
- endif()
- endif()
- endforeach()
- endif()
- if (NOT PYTHON_BINARY)
- _find_python("${PYTHON_ROOT}" "")
- endif()
-endmacro()
-
-if(NOT PYTHON_ROOT)
- if(WIN32)
- set(PYTHON_ROOT "${CMAKE_PREFIX_PATH}")
- else()
- set(PYTHON_ROOT "/usr")
- endif()
-endif()
-if(APPLE AND NOT PYTHON_IGNORE_FRAMEWORKS)
- check_for_python_framework()
-endif()
-
-# first check for python binary.
-check_for_python_binary()
-
-if(NOT PYTHON_FRAMEWORK_FOUND)
- check_for_python_lib()
-endif()
-
-mark_as_advanced(
- PYTHON_LIBRARIES
- PYTHON_INCLUDE_PATH
- PYTHON_VERSION
- PYTHON_BINARY
-)
-
-if(PYTHON_LIBRARIES)
- if(PYTHON_FRAMEWORK)
- set(PYTHON_LIBRARIES "${PYTHON_FRAMEWORK_PATH}"
- CACHE FILEPATH "Python Libraries" FORCE)
- else()
- set(PYTHON_LIBRARIES "${PYTHON_LIBRARIES}"
- CACHE FILEPATH "Python Libraries" FORCE)
- endif()
- set(PYTHON_INCLUDE_PATH "${PYTHON_INCLUDE_PATH}"
- CACHE FILEPATH "Python Include Path" FORCE)
-endif()
-
-if (PYTHON_BINARY)
- set(PYTHON_VERSION "${PYTHON_VERSION}"
- CACHE STRING "Python Version" FORCE)
- set(PYTHON_BINARY "${PYTHON_BINARY}"
- CACHE FILEPATH "Python Binary" FORCE)
-endif()
diff --git a/cmake_support/FindSQLite3.cmake b/cmake_support/FindSQLITE3.cmake
similarity index 100%
rename from cmake_support/FindSQLite3.cmake
rename to cmake_support/FindSQLITE3.cmake
diff --git a/cmake_support/OST.cmake b/cmake_support/OST.cmake
index 7d6ff14ef327bbbf46a089f692f7971676717ff1..2e5a58c5950bc927300d128ebdee8000002a6467 100644
--- a/cmake_support/OST.cmake
+++ b/cmake_support/OST.cmake
@@ -450,11 +450,11 @@ macro(ui_to_python LIBNAME PYMODDIR STAGEDIR)
add_custom_target("${LIBNAME}_ui" ALL)
add_dependencies("_${LIBNAME}" "${LIBNAME}_ui")
find_program(_PYUIC_EXECUTABLE
- NAMES pyuic5-${PYTHON_VERSION} pyuic5 pyuic pyuic5.bat
+ NAMES pyuic5-${Python_VERSION} pyuic5 pyuic pyuic5.bat
PATHS ENV PATH
)
if(NOT _PYUIC_EXECUTABLE)
- message(FATAL_ERROR "Could not find pyuic command in " ${QT_BINARY_DIR} " for python version " ${PYTHON_VERSION})
+ message(FATAL_ERROR "Could not find pyuic command in " ${QT_BINARY_DIR} " for python version " ${Python_VERSION})
endif(NOT _PYUIC_EXECUTABLE)
set(out_files)
foreach(input_file ${_input_files})
@@ -491,7 +491,7 @@ macro(compile_py_files module out_dir compiled_files_name)
get_filename_component(_in_name ${input_file} NAME)
file(MAKE_DIRECTORY ${out_dir})
add_custom_command(TARGET ${module}
- COMMAND ${PYTHON_BINARY} -c "import py_compile;py_compile.compile(\"${_in_file}\",\"${_out_file}\",\"${_in_name}\",doraise=True)"
+ COMMAND ${Python_EXECUTABLE} -c "import py_compile;py_compile.compile(\"${_in_file}\",\"${_out_file}\",\"${_in_name}\",doraise=True)"
VERBATIM DEPENDS ${input_file}
)
endforeach()
@@ -521,15 +521,16 @@ macro(pymod)
if (ENABLE_STATIC)
return()
endif()
- if (_ARG_OUTPUT_DIR)
- set(PYMOD_DIR "python${PYTHON_VERSION}/site-packages/${_ARG_OUTPUT_DIR}")
+ if(_ARG_OUTPUT_DIR)
+ set(PYMOD_DIR "${PYTHON_MODULE_PATH}/${_ARG_OUTPUT_DIR}")
else()
- set(PYMOD_DIR "python${PYTHON_VERSION}/site-packages/${_ARG_PREFIX}/${_ARG_NAME}")
+ set(PYMOD_DIR
+ "${PYTHON_MODULE_PATH}/${_ARG_PREFIX}/${_ARG_NAME}")
endif()
set(_LIB_NAME ${_ARG_PREFIX}_${_ARG_NAME})
set(PYMOD_STAGE_DIR "${LIB_STAGE_PATH}/${PYMOD_DIR}")
file(MAKE_DIRECTORY ${PYMOD_STAGE_DIR})
- include_directories(${PYTHON_INCLUDE_PATH})
+ include_directories(${Python_INCLUDE_DIRS})
#-----------------------------------------------------------------------------
# compile and link C++ wrappers
#-----------------------------------------------------------------------------
@@ -548,7 +549,7 @@ macro(pymod)
set(_PARENT_LIB_NAME "${_PARENT_NAME}")
endif()
target_link_libraries("_${_LIB_NAME}" ${_PARENT_LIB_NAME}
- ${PYTHON_LIBRARIES} ${BOOST_PYTHON_LIBRARIES})
+ ${Python_LIBRARIES} ${BOOST_PYTHON_LIBRARIES})
set_target_properties("_${_LIB_NAME}"
PROPERTIES LIBRARY_OUTPUT_DIRECTORY ${PYMOD_STAGE_DIR})
@@ -706,9 +707,9 @@ macro(ost_unittest)
if(python_path)
set(python_path ":${python_path}")
endif(python_path)
- set(python_path "${LIB_STAGE_PATH}/python${PYTHON_VERSION}/site-packages${python_path}")
+ set(python_path "${LIB_STAGE_PATH}/${PYTHON_MODULE_PATH}${python_path}")
if(WIN32)
- set (PY_TESTS_CMD "PYTHONPATH=${python_path} ${PYTHON_BINARY}")
+ set (PY_TESTS_CMD "PYTHONPATH=${python_path} ${Python_EXECUTABLE}")
# todo fix python unit test running for Windows
#set (PY_TESTS_CMD "${EXECUTABLE_OUTPUT_PATH}/ost.bat")
#add_custom_target("${py_test}_run"
@@ -719,7 +720,7 @@ macro(ost_unittest)
#add_dependencies("${py_test}_run" ost_scripts "_${_ARG_PREFIX}_${_ARG_MODULE}")
#add_dependencies(check "${py_test}_run")
else()
- set (PY_TESTS_CMD "PYTHONPATH=${python_path} ${PYTHON_BINARY}")
+ set (PY_TESTS_CMD "PYTHONPATH=${python_path} ${Python_EXECUTABLE}")
add_custom_target("${py_test}_run"
sh -c "${PY_TESTS_CMD} ${CMAKE_CURRENT_SOURCE_DIR}/${py_test}"
WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
@@ -748,8 +749,8 @@ endmacro()
#-------------------------------------------------------------------------------
macro(ost_find_python_module MODULE)
if (NOT PYTHON_MODULE_${MODULE})
- message(STATUS "Searching for python module ${MODULE} for ${PYTHON_BINARY}")
- execute_process(COMMAND ${PYTHON_BINARY} -c "import ${MODULE}"
+ message(STATUS "Searching for python module ${MODULE} for ${Python_EXECUTABLE}")
+ execute_process(COMMAND ${Python_EXECUTABLE} -c "import ${MODULE}"
OUTPUT_QUIET ERROR_QUIET
RESULT_VARIABLE _IMPORT_ERROR)
if (_IMPORT_ERROR)
@@ -770,8 +771,8 @@ macro(ost_find_python_module_alt MODULES)
foreach(py_mod ${MODULES})
if (NOT PYTHON_MODULE_${py_mod})
set(_PY_MODS "${_PY_MODS} ${py_mod}")
- message(STATUS "Searching for python module ${py_mod} for ${PYTHON_BINARY}")
- execute_process(COMMAND ${PYTHON_BINARY} -c "import ${py_mod}"
+ message(STATUS "Searching for python module ${py_mod} for ${Python_EXECUTABLE}")
+ execute_process(COMMAND ${Python_EXECUTABLE} -c "import ${py_mod}"
OUTPUT_QUIET ERROR_QUIET
RESULT_VARIABLE _IMPORT_ERROR)
if (NOT _IMPORT_ERROR)
@@ -812,7 +813,7 @@ macro(ost_match_boost_python_version)
list(GET _BOOST_PYTHON_LIBRARY ${_LIB_INDEX} _BP_LIB_PATH)
set(_BOOST_PYTHON_LIBRARY ${_BP_LIB_PATH})
endif()
- set(CMAKE_REQUIRED_FLAGS "-I${PYTHON_INCLUDE_PATH} -I${Boost_INCLUDE_DIR} ${PYTHON_LIBRARIES} ${_BOOST_PYTHON_LIBRARY}")
+ set(CMAKE_REQUIRED_FLAGS "-I${Python_INCLUDE_DIRS} -I${Boost_INCLUDE_DIR} ${Python_LIBRARIES} ${_BOOST_PYTHON_LIBRARY}")
check_cxx_source_runs(
"#include <boost/python.hpp>
@@ -944,12 +945,12 @@ macro(setup_boost)
set (Boost_NO_BOOST_CMAKE TRUE)
# starting with CMake 3.11 we could use the following instead of the foreach
# find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS
- # python${PYTHON_VERSION_MAJOR}${PYTHON_VERSION_MINOR} REQUIRED)
+ # python${Python_VERSION_MAJOR}${Python_VERSION_MINOR} REQUIRED)
# set(BOOST_PYTHON_LIBRARIES ${Boost_LIBRARIES})
# see https://cmake.org/cmake/help/v3.11/module/FindBoost.html
- foreach(_python_lib_name python${PYTHON_VERSION_MAJOR}${PYTHON_VERSION_MINOR}
- python${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}
- python${PYTHON_VERSION_MAJOR}
+ foreach(_python_lib_name python${Python_VERSION_MAJOR}${Python_VERSION_MINOR}
+ python${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}
+ python${Python_VERSION_MAJOR}
python)
find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS ${_python_lib_name} QUIET)
if(Boost_FOUND)
diff --git a/deployment/linux/CMakeLists.txt b/deployment/linux/CMakeLists.txt
index 01d8c2373e0045f427e6ff8739a58b3a64484ae0..96757cc9bddce7a11b3805505aaab25dfaad02a9 100644
--- a/deployment/linux/CMakeLists.txt
+++ b/deployment/linux/CMakeLists.txt
@@ -42,7 +42,7 @@ elseif(CPACK_GENERATOR MATCHES "TGZ")
\"\${CMAKE_INSTALL_PREFIX}/bin/molck\"
\"\${CMAKE_INSTALL_PREFIX}/${LIBEXEC_PATH}/gosty\")
- copy_python(${PYTHON_INCLUDE_PATH} ${PYTHON_VERSION} new_python_binary)
+ copy_python(${Python_INCLUDE_DIRS} ${Python_VERSION} new_python_binary)
list(APPEND OST_BINARIES \${new_python_binary})
file(GLOB_RECURSE OST_PYMODS \"\${CMAKE_INSTALL_PREFIX}/${LIB_DIR}/*.so\")
diff --git a/deployment/macos/CMakeLists.txt b/deployment/macos/CMakeLists.txt
index e2e9bc675fc696960353b7e4546ab1671692c1e3..7f0b01562a61934c4053b475a6c55159b05f7475 100644
--- a/deployment/macos/CMakeLists.txt
+++ b/deployment/macos/CMakeLists.txt
@@ -24,10 +24,10 @@ install(CODE "
\"\${CMAKE_INSTALL_PREFIX}/libexec/openstructure/gosty\")
#copy python into bundle if a version different from the system version is used
- if(NOT ${PYTHON_BINARY} MATCHES /usr/bin/)
- copy_python(${PYTHON_INCLUDE_PATH} ${PYTHON_VERSION} new_python_binary)
+ if(NOT ${Python_EXECUTABLE} MATCHES /usr/bin/)
+ copy_python(${Python_INCLUDE_DIRS} ${Python_VERSION} new_python_binary)
list(APPEND OST_BINARIES \${new_python_binary})
- endif(NOT ${PYTHON_BINARY} MATCHES /usr/bin/)
+ endif(NOT ${Python_EXECUTABLE} MATCHES /usr/bin/)
file(GLOB_RECURSE OST_PYMODS \"\${CMAKE_INSTALL_PREFIX}/${LIB_DIR}/*.so\")
list(APPEND OST_BINARIES \${OST_PYMODS})
diff --git a/docker/Dockerfile b/docker/Dockerfile
index b0863e7838d088bb47e9c166dd79784fa6b014cb..b49e2e4e6ab655ea76c13ab7aebfedc277216685 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -1,8 +1,8 @@
-FROM ubuntu:18.04
+FROM ubuntu:20.04
# ARGUMENTS
###########
-ARG OPENSTRUCTURE_VERSION="2.1.0"
+ARG OPENSTRUCTURE_VERSION="2.2.0"
ARG SRC_FOLDER="/usr/local/src"
ARG CPUS_FOR_MAKE=2
ARG MSMS_VERSION="2.6.1"
@@ -75,8 +75,7 @@ RUN cd ${SRC_FOLDER} && \
tar xf openstructure-${OPENSTRUCTURE_VERSION}.tar.gz -C ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION} --strip-components=1 && \
mkdir -p ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}/build && \
cd ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}/build && \
- cmake .. -DPYTHON_LIBRARIES=/usr/lib/x86_64-linux-gnu/libpython3.6m.so \
- -DOPTIMIZE=ON \
+ cmake .. -DOPTIMIZE=ON \
-DENABLE_MM=ON \
-DCOMPILE_TMTOOLS=1 \
-DUSE_NUMPY=1 \
@@ -99,7 +98,7 @@ RUN cd ${SRC_FOLDER} && \
#############
WORKDIR /home
ENV OST_ROOT="/usr/local"
-ENV PYTHONPATH="/usr/local/lib64/python3.6/site-packages"
+ENV PYTHONPATH="/usr/local/lib64/python3.8/site-packages"
ENV LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib64:/usr/local/openmm/lib/"
ENV QT_X11_NO_MITSHM=1
ENV OPENSTRUCTURE_VERSION=$OPENSTRUCTURE_VERSION
diff --git a/modules/base/pymod/CMakeLists.txt b/modules/base/pymod/CMakeLists.txt
index e09ed4431666339a40f0a9dbc40d462bf4fa2f79..77f8ae1d427fcd9fef050926b7343f41697f99a5 100644
--- a/modules/base/pymod/CMakeLists.txt
+++ b/modules/base/pymod/CMakeLists.txt
@@ -34,5 +34,5 @@ if(NOT ENABLE_STATIC)
INPUT __init__.py.in
SUBSTITUTE "${SUBST_DICT}"
TARGET ost_base_pymod
- OUTPUT_DIR "${LIB_DIR}/python${PYTHON_VERSION}/site-packages/ost")
+ OUTPUT_DIR "${LIB_DIR}/${PYTHON_MODULE_PATH}/ost")
endif()
diff --git a/modules/bindings/pymod/dssp.py b/modules/bindings/pymod/dssp.py
index a31a6cebe3d6487b1d14049a5402e3d995cd33a9..d52b494128e193a12ef57a75b534a0c7543b2fae 100644
--- a/modules/bindings/pymod/dssp.py
+++ b/modules/bindings/pymod/dssp.py
@@ -110,6 +110,7 @@ def AssignDSSP(ent, pdb_path="", extract_burial_status=False, tmp_dir=None,
# are handled in the parser LoadDSSP)
temp_dssp_path=_ExecuteDSSP(pdb_path, dssp_bin)
if not os.path.exists(temp_dssp_path):
+ _Cleanup(pdb_path, temp_dssp_path, entity_saved)
raise RuntimeError('DSSP output file does not exist.')
# assign DSSP to entity
try:
diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst
index 194979cfd388b4c1c129e1904cf83e1d26f01925..5540d83f0a2f4a2fd38c2c6684e65eac89488324 100644
--- a/modules/conop/doc/compoundlib.rst
+++ b/modules/conop/doc/compoundlib.rst
@@ -125,16 +125,42 @@ build the compound library manually.
.. attribute:: atom_specs
- The atom definitions of this compound. Read-only
+ The atom definitions of this compound. Read-only.
:type: list of :class:`AtomSpec`
.. attribute:: bond_specs
- The bond definitions of this compound. Read-only
+ The bond definitions of this compound. Read-only.
:type: list of :class:`BondSpec`
+ .. attribute:: chem_class
+
+ The :class:`~ost.mol.ChemClass` of this compound. Read-only.
+
+ :type: :class:`str`
+
+ .. attribute:: chem_type
+
+ The :class:`~ost.mol.ChemType` of this compound. Read-only.
+
+ :type: :class:`str`
+
+ .. attribute:: inchi
+
+ The InChI code of this compound, without the 'InChI=' part, e.g
+ '1S/H2O/h1H2' for water. Read-only.
+
+ :type: :class:`str`
+
+ .. attribute:: inchi
+
+ The InChIKey of this compound without the 'InChIKey=' part, e.g.
+ 'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water. Read-only.
+
+ :type: :class:`str`
+
.. class:: AtomSpec
diff --git a/modules/doc/install.rst b/modules/doc/install.rst
index 1b3fee204c6aeabe039b92bd43b434ba5b054ac0..a2820d768c78e7c5bc00a1a2243ceac7021ea059 100644
--- a/modules/doc/install.rst
+++ b/modules/doc/install.rst
@@ -30,7 +30,7 @@ a bunch of open-source libraries. If you haven't already installed them, please
install them now! Where appropriate, the minimally required version is given in
parentheses.
-* `CMake <http://cmake.org>`_ (3.10.2)
+* `CMake <http://cmake.org>`_ (3.12.1)
* `Python3 <http://python.org>`_ (3.6)
* `Boost <http://boost.org>`_ (1.65)
* `zlib <https://zlib.net/>`_ (usually comes with Boost or system)
@@ -147,7 +147,7 @@ can influence it.
reason, it is desirable to use the non-multithreaded boost libraries, you can
switch `Boost_USE_MULTITHREADED` off (it is on by default).
-* `PYTHON_ROOT` is the Python equivalent of BOOST_ROOT. It should be set to
+* `Python_ROOT_DIR` is the Python equivalent of BOOST_ROOT. It should be set to
the prefix path containing the python binary, headers and libraries.
* `SYS_ROOT` controls the general prefix for searching libraries and headers.
@@ -199,9 +199,9 @@ can influence it.
* Several paths to other libraries can be set if they are not in the expected
locations:
- * `PYTHON_LIBRARIES` defines the location of the Python library (file name
+ * `Python_LIBRARY` defines the location of the Python library (file name
starting with `libpython`). This must be set if it is not in
- `$PYTHON_ROOT/lib`.
+ `$Python_ROOT_DIR/lib`.
* `EIGEN3_INCLUDE_DIR` defines the include folder of Eigen3 (contains `Eigen`
folder with include files).
* `FFTW_LIBRARY` defines the location of the FFTW3 library (file name starting
@@ -268,6 +268,13 @@ Build Options
* `HIDDEN_VISIBILITY` can be turned on to add "-fvisibility=hidden" to gcc's
compile flags (only if GNU compiler used). By default, this is switched off.
+Known Issues
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+* Depending on how the dependecies (e.g. Boost) are compiled, linking might fail
+ with something like: `error: undefined reference to pthread_condattr_destroy`.
+ Add "-pthread" to the linking options by appending the following to your cmake
+ command: `-DCMAKE_EXE_LINKER_FLAGS=" -pthread"`
Example Configurations
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -311,18 +318,15 @@ All the dependencies can be installed from the package manager as follows:
qt5-qmake qtbase5-dev libpng-dev libsqlite3-dev
Now, all dependencies are located in standard locations and cmake will
-automatically find them without the need to pass any additional parameters. The
-only exception is the Python library which is put in a different path than
-expected. Also, we add -DOPTIMIZE, which will tell cmake to build an optimised
-version of OpenStructure.
+automatically find them without the need to pass any additional parameters.
+We add -DOPTIMIZE, which will tell cmake to build an optimised version of
+OpenStructure.
.. code-block:: bash
- cmake . -DPYTHON_LIBRARIES=/usr/lib/x86_64-linux-gnu/libpython3.8.so \
- -DOPTIMIZE=ON
+ cmake . -DOPTIMIZE=ON
+
-Be careful at -DPYTHON_LIBRARIES, Debian 10 comes with Python 3.7 so that needs
-to be substituted (libpython3.8.so -> libpython3.7m.so).
**macOS (Catalina) with Homebrew**
@@ -337,9 +341,9 @@ to be substituted (libpython3.8.so -> libpython3.7m.so).
`Homebrew <https://brew.sh/>`_ can be used to conveniently install all
dependencies. The current Python version, as of writing these instructions, is
-3.8.5 but works so far. Boost comes as 1.72.0 which seems to be OK. Do not
+3.9.0 but works so far. Boost comes as 1.74.0 which seems to be OK. Do not
forget to also install `boost-python3` (your system may have a lower version of
-Python than 3.8.5 but it seems like `boost-python` was compiled for 3.8.5).
+Python than 3.9.0 but it seems like `boost-python3` was compiled for 3.9.0).
Eigen and SQLite also seem to be unproblematic concerning higher version numbers.
If you want to build the info module or the graphical user interface, make sure
@@ -369,11 +373,11 @@ C flags:
.. code-block:: bash
- cmake . -DPYTHON_INCLUDE_PATH=/usr/local/opt/python@3.8/Frameworks/\
- Python.framework/Versions/Current/include/python3.8/ \
- -DPYTHON_LIBRARIES=/usr/local/opt/python@3.8/Frameworks/\
- Python.framework/Versions/Current/lib/libpython3.8.dylib \
- -DPYTHON_ROOT=/usr/local/opt/python@3.8/ \
+ cmake . -DPython_INCLUDE_DIRS=/usr/local/opt/python@3.9/Frameworks/\
+ Python.framework/Versions/Current/include/python3.9/ \
+ -DPython_LIBRARIES=/usr/local/opt/python@3.9/Frameworks/\
+ Python.framework/Versions/Current/lib/libpython3.9.dylib \
+ -DPython_ROOT_DIR=/usr/local/opt/python@3.9/ \
-DBOOST_ROOT=/usr/local \
-DSYS_ROOT=/usr/local \
-DOPTIMIZE=ON \
diff --git a/modules/gfx/src/scene.cc b/modules/gfx/src/scene.cc
index a79bee3a3e2e6ef2a0f67a519ab8216fa1395547..a6fbd0d6898852d38a14478d35a0ddeac96ce718 100644
--- a/modules/gfx/src/scene.cc
+++ b/modules/gfx/src/scene.cc
@@ -1428,7 +1428,6 @@ void Scene::PopView()
zfar_=scene_view_stack_.top().zfar;
scene_view_stack_.pop();
ResetProjection();
- update_fog();
RequestRedraw();
}
}
@@ -1484,7 +1483,6 @@ float Scene::GetFOV() const
void Scene::SetFogNearOffset(float o)
{
fnear_=o;
- update_fog();
RequestRedraw();
}
@@ -1496,7 +1494,6 @@ float Scene::GetFogNearOffset() const
void Scene::SetFogFarOffset(float o)
{
ffar_=o;
- update_fog();
RequestRedraw();
}
@@ -1509,7 +1506,6 @@ void Scene::SetFogOffsets(float no, float fo)
{
fnear_=no;
ffar_=fo;
- update_fog();
RequestRedraw();
}
@@ -1798,7 +1794,7 @@ void Scene::set_near(float n)
if(znear_>zfar_-0.1) {
znear_=zfar_-0.1;
}
- update_fog();
+ RequestRedraw();
}
void Scene::set_far(float f)
@@ -1807,19 +1803,9 @@ void Scene::set_far(float f)
if(znear_>zfar_-0.1) {
zfar_=znear_+0.1;
}
- update_fog();
-}
-
-void Scene::update_fog()
-{
- if(gl_init_) {
- this->ActivateGLContext();
- glFogf(GL_FOG_START,znear_+fnear_);
- glFogf(GL_FOG_END,zfar_+ffar_);
- }
+ RequestRedraw();
}
-
namespace {
class DirtyAll: public GfxNodeVisitor
{
@@ -2113,6 +2099,9 @@ void Scene::render_scene()
render_bg();
+ glFogf(GL_FOG_START,znear_+fnear_);
+ glFogf(GL_FOG_END,zfar_+ffar_);
+
glMultMatrix(transform_.GetTransposedMatrix().Data());
#if OST_SHADER_SUPPORT_ENABLED
diff --git a/modules/gfx/src/scene.hh b/modules/gfx/src/scene.hh
index 714e60a637567086c9e4c6b1a0313411ef3c7c6c..6ae5033f81dd4d023300df48894898864cbb31f0 100644
--- a/modules/gfx/src/scene.hh
+++ b/modules/gfx/src/scene.hh
@@ -601,7 +601,6 @@ private:
void set_near(float n);
void set_far(float f);
- void update_fog();
void flag_all_dirty();
void prep_glyphs();
void prep_blur();
diff --git a/modules/gui/pymod/dng/menu.py b/modules/gui/pymod/dng/menu.py
index 487eec75c1b28fb7e1b414f197a0ec1e44c7c7fe..cab4b648f5b990527b59ae4cc1941f52e6066a78 100644
--- a/modules/gui/pymod/dng/menu.py
+++ b/modules/gui/pymod/dng/menu.py
@@ -212,6 +212,10 @@ class SceneMenu(QMenu):
gfx_ent_1.UpdatePositions()
gfx.Scene().CenterOn(gfx_ent_2)
LogScript('RMSD: %.3f'%sd.rmsd)
+ elif sd.superposition_error != None:
+ LogScript('Superposition Failed: ' + sd.superposition_error)
+ else:
+ LogScript('Superposition Failed!')
class WindowMenu(QMenu):
def __init__(self, parent=None):
diff --git a/modules/gui/pymod/dng/superpositiondialog.py b/modules/gui/pymod/dng/superpositiondialog.py
index 351cf4f97d5dc3537636d071e095857c95cfd27d..790ce49ae6b1a97779870e86285bee4eea55f73c 100644
--- a/modules/gui/pymod/dng/superpositiondialog.py
+++ b/modules/gui/pymod/dng/superpositiondialog.py
@@ -122,6 +122,7 @@ class SuperpositionDialog(QtWidgets.QDialog):
self.rmsd_superposed_atoms = None
self.rmsd = None
self.fraction_superposed = None
+ self.superposition_error = None
self._mmethod_dict = {'number': 'number',
'index': 'index',
'local alignment': 'local-aln',
@@ -223,11 +224,16 @@ class SuperpositionDialog(QtWidgets.QDialog):
view_one = self._chain_one.selected_chain
view_two = self._chain_two.selected_chain
atoms = self._GetAtomSelection()
- sp = Superpose(view_two, view_one,
- self._mmethod_dict[str(self._methods.currentText())],
- atoms, iterative=self._iterative,
- max_iterations=self._it_in.value(),
- distance_threshold=self._dist_in.value())
+ try:
+ sp = Superpose(view_two, view_one,
+ self._mmethod_dict[str(self._methods.currentText())],
+ atoms, iterative=self._iterative,
+ max_iterations=self._it_in.value(),
+ distance_threshold=self._dist_in.value())
+ except Exception as e:
+ # mark as failed by setting superposition_error and let caller handle it
+ self.superposition_error = str(e)
+ return
self.rmsd = sp.rmsd
if self._iterative:
self.rmsd_superposed_atoms = sp.rmsd_superposed_atoms
diff --git a/modules/gui/src/CMakeLists.txt b/modules/gui/src/CMakeLists.txt
index a23a530d65e3eda79c18712e63067bf125684c66..f9db89d699d04cca2fe90ffd40a29c4335d3f89f 100644
--- a/modules/gui/src/CMakeLists.txt
+++ b/modules/gui/src/CMakeLists.txt
@@ -459,7 +459,7 @@ module(NAME gui SOURCES ${OST_GUI_MOCS} ${OST_GUI_SOURCES}
${OST_GUI_HEADERS}
DEPENDS_ON ost_gfx ost_io ost_mol_alg ost_seq_alg
LINK ${QT_LIBRARIES}
- ${PYTHON_LIBRARIES}
+ ${Python_LIBRARIES}
${BOOST_PYTHON_LIBRARIES}
${SPNAV_LIBRARIES}
NO_STATIC)
@@ -470,7 +470,7 @@ if (ADDITIONAL_LIBRARIES)
target_link_libraries(ost_gui "${ADDITIONAL_LIBRARIES}")
endif()
-include_directories(${PYTHON_INCLUDE_PATH})
+include_directories(${Python_INCLUDE_DIRS})
qt5_add_resources(OST_QT_RESOURCE dngr.qrc)
qt5_wrap_cpp(OST_GOSTY_MOC "gosty.hh"
OPTIONS -DBOOST_TT_HAS_OPERATOR_HPP_INCLUDED
diff --git a/modules/gui/src/gl_canvas.cc b/modules/gui/src/gl_canvas.cc
index 1dfdbdb7d04598ab34b820eec8dbfcac214acc5b..da2eb2816093828839c51e9f9cc2f99f85662eb9 100644
--- a/modules/gui/src/gl_canvas.cc
+++ b/modules/gui/src/gl_canvas.cc
@@ -241,7 +241,6 @@ void GLCanvas::Export(const String& fname, unsigned int width,
// setup of context, surface, fbo etc are implemented as in the QT
// threadrenderer example
-
gfx::Viewport old_vp = gfx::Scene::Instance().GetViewport();
if(old_vp.width == static_cast<int>(width) &&
@@ -253,34 +252,36 @@ void GLCanvas::Export(const String& fname, unsigned int width,
offscreen_flag_ = true;
- if(offscreen_surface_ == NULL) {
- offscreen_surface_ = new QOffscreenSurface();
- QSurfaceFormat f = this->context()->format();
- if(max_samples > 0) {
- f.setSamples(max_samples);
- }
- offscreen_surface_->setFormat(f);
- offscreen_surface_->create();
- }
-
- if(offscreen_context_ == NULL) {
- QOpenGLContext *current = this->context();
+ if(offscreen_context_ == NULL || offscreen_surface_ == NULL) {
// Some GL implementations require that the currently bound context is
// made non-current before we set up sharing, so we doneCurrent here
// and makeCurrent down below while setting up our own context.
- current->doneCurrent();
+ this->context()->doneCurrent();
offscreen_context_ = new QOpenGLContext();
QSurfaceFormat f = this->context()->format();
if(max_samples > 0) {
f.setSamples(max_samples);
}
offscreen_context_->setFormat(f);
- offscreen_context_->setShareContext(current);
+ offscreen_context_->setShareContext(this->context());
offscreen_context_->create();
+
+ offscreen_surface_ = new QOffscreenSurface();
+ offscreen_surface_->setFormat(offscreen_context_->format());
+ offscreen_surface_->create();
+
offscreen_context_->makeCurrent(offscreen_surface_);
gfx::Scene::Instance().ContextSwitch();
gfx::Scene::Instance().InitGL(false);
} else {
+ this->context()->doneCurrent();
+ // The following line destroys and recreates the existing OpenGL context.
+ // This is an ugly fix to avoid weird artefacts when calling the Export
+ // function the second time. On a low-end Laptop this requires ~5-10ms and
+ // is therefore much faster than the rate-limiting saving of the image to
+ // disk at the end of the function. Feel free to investigate and propose a
+ // more efficient solution.
+ offscreen_context_->create();
offscreen_context_->makeCurrent(offscreen_surface_);
gfx::Scene::Instance().ContextSwitch();
// the following InitGL sets potentially changed glClearcolor etc
diff --git a/modules/io/doc/mmcif.rst b/modules/io/doc/mmcif.rst
index 2eafc9c9bd1f8a49c74902504c9df244a9a6b550..41a6ed5f2e59c0c13e915d1bc527d2de5469b498 100644
--- a/modules/io/doc/mmcif.rst
+++ b/modules/io/doc/mmcif.rst
@@ -245,7 +245,9 @@ of the annotation available.
.. method:: GetMMCifPDBChainTr(cif_chain_id)
Get the translation of a certain mmCIF chain name to the traditional PDB
- chain name.
+ chain name. Only works if SEQRES records are read in
+ :func:`~ost.io.LoadMMCIF` and a compound library is available (see
+ :func:`~ost.conop.GetDefaultLib`).
:param cif_chain_id: atom_site.label_asym_id
:type cif_chain_id: :class:`str`
diff --git a/modules/io/pymod/remote.py b/modules/io/pymod/remote.py
index 74617994f8a279d63348ced4596b4a48da8d87cb..e9515878150dc6a6ca14ba00c105cf2ec8af72e7 100644
--- a/modules/io/pymod/remote.py
+++ b/modules/io/pymod/remote.py
@@ -111,11 +111,11 @@ class RemoteRepository:
return LoadMMCIF(tmp_file.name)
REMOTE_REPOSITORIES = {
- 'pdb' : RemoteRepository('pdb.org (PDB)', 'https://www.pdb.org/pdb/files/$ID.pdb.gz',
+ 'pdb' : RemoteRepository('rcsb.org (PDB)', 'https://files.rcsb.org/download/$ID.pdb.gz',
type='pdb', id_transform='upper'),
'smtl' : RemoteRepository('SMTL', 'https://swissmodel.expasy.org/templates/$ID.pdb',
type='pdb', id_transform='lower'),
- 'cif' : RemoteRepository('pdb.org (mmCIF)', 'https://www.pdb.org/pdb/files/$ID.cif.gz',
+ 'cif' : RemoteRepository('rcsb.org (mmCIF)', 'https://files.rcsb.org/download/$ID.cif.gz',
type='cif', id_transform='lower'),
'pdb_redo' : RemoteRepository('pdbredo', 'https://pdb-redo.eu/db/$ID/$ID_besttls.pdb.gz',
type='pdb', id_transform='lower'),
diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst
index d1957af348352fef64244f099abd962f7e29d2fe..d7d82b27cc435056a96463628bf30a130428ee31 100644
--- a/modules/mol/alg/doc/molalg.rst
+++ b/modules/mol/alg/doc/molalg.rst
@@ -1352,6 +1352,10 @@ Algorithms on Structures
Pseudo energy of the implicit solvation model
+ .. attribute:: membrane_asa
+
+ Membrane accessible surface area
+
.. attribute:: membrane_representation
Dummy atoms that represent the membrane. This entity is only valid if
@@ -1389,7 +1393,15 @@ Algorithms on Structures
:param ent: Entity of a transmembrane protein, you'll get weird
results if this is not the case. The energy term
of the result is typically a good indicator whether
- *ent* is an actual transmembrane protein.
+ *ent* is an actual transmembrane protein. The
+ following float properties will be set on the atoms:
+
+ * 'asaAtom' on all atoms that are selected with
+ ent.Select('peptide=true and ele!=H') as a result
+ of envoking :meth:`Accessibility`.
+ * 'membrane_e' the contribution of the potentially
+ membrane facing atoms to the energy function.
+
:type ent: :class:`ost.mol.EntityHandle` / :class:`ost.mol.EntityView`
:param assign_membrane_representation: Whether to construct a membrane
diff --git a/modules/mol/alg/pymod/export_membrane.cc b/modules/mol/alg/pymod/export_membrane.cc
index 51f6b7510ea26343aa39174eebacf9f1bb4b6d1c..5855acb547945d42612c009b8aff2216e6b2d180 100644
--- a/modules/mol/alg/pymod/export_membrane.cc
+++ b/modules/mol/alg/pymod/export_membrane.cc
@@ -46,6 +46,7 @@ void export_find_membrane() {
.def_readonly("width", &ost::mol::alg::FindMemParam::width)
.def_readonly("pos", &ost::mol::alg::FindMemParam::pos)
.def_readonly("energy", &ost::mol::alg::FindMemParam::energy)
+ .def_readonly("membrane_asa", &ost::mol::alg::FindMemParam::membrane_asa)
.def_readonly("axis", &ost::mol::alg::FindMemParam::axis)
.def_readonly("tilt_axis", &ost::mol::alg::FindMemParam::tilt_axis)
.def_readonly("membrane_axis", &ost::mol::alg::FindMemParam::GetMembraneAxis)
diff --git a/modules/mol/alg/pymod/export_sec_structure.cc b/modules/mol/alg/pymod/export_sec_structure.cc
index d79dea60c5fc7e2fa7753fecb531951244b7cf49..0073a2f138bd23a1192f951e580573b1ffcd8252 100644
--- a/modules/mol/alg/pymod/export_sec_structure.cc
+++ b/modules/mol/alg/pymod/export_sec_structure.cc
@@ -19,8 +19,10 @@
#include <boost/python.hpp>
+#include <boost/python/suite/indexing/vector_indexing_suite.hpp>
#include <ost/mol/alg/sec_struct.hh>
+#include <ost/mol/alg/sec_structure_segments.hh>
using namespace boost::python;
@@ -34,6 +36,31 @@ void AssignSecStructHandle(ost::mol::EntityHandle& handle) {
ost::mol::alg::AssignSecStruct(handle);
}
+ost::mol::alg::SecStructureSegments
+ExtractHelicalSegments_handle(const ost::mol::ChainHandle& chain) {
+ return ost::mol::alg::ExtractHelicalSegments(chain);
+}
+ost::mol::alg::SecStructureSegments
+ExtractHelicalSegments_view(const ost::mol::ChainView& chain) {
+ return ost::mol::alg::ExtractHelicalSegments(chain);
+}
+ost::mol::alg::SecStructureSegments
+ExtractExtendedSegments_handle(const ost::mol::ChainHandle& chain) {
+ return ost::mol::alg::ExtractExtendedSegments(chain);
+}
+ost::mol::alg::SecStructureSegments
+ExtractExtendedSegments_view(const ost::mol::ChainView& chain) {
+ return ost::mol::alg::ExtractExtendedSegments(chain);
+}
+ost::mol::alg::SecStructureSegments
+ExtractSecStructureSegments_handle(const ost::mol::ChainHandle& chain) {
+ return ost::mol::alg::ExtractSecStructureSegments(chain);
+}
+ost::mol::alg::SecStructureSegments
+ExtractSecStructureSegments_view(const ost::mol::ChainView& chain) {
+ return ost::mol::alg::ExtractSecStructureSegments(chain);
+}
+
} // ns
void export_sec_struct() {
@@ -41,3 +68,23 @@ void export_sec_struct() {
def("AssignSecStruct", &AssignSecStructHandle, (arg("ent")));
}
+void export_sec_struct_segments() {
+
+ class_<ost::mol::alg::SecStructureSegment>("SecStructureSegment", init<int,int,ost::mol::SecStructure>())
+ .def_readwrite("first", &ost::mol::alg::SecStructureSegment::first)
+ .def_readwrite("last", &ost::mol::alg::SecStructureSegment::last)
+ .def_readwrite("ss_type", &ost::mol::alg::SecStructureSegment::ss_type)
+ ;
+
+ class_<ost::mol::alg::SecStructureSegments>("SecStructureSegments", init<>())
+ .def(vector_indexing_suite<ost::mol::alg::SecStructureSegments>())
+ ;
+
+ def("ExtractHelicalSegments", &ExtractHelicalSegments_handle, (arg("chain")));
+ def("ExtractHelicalSegments", &ExtractHelicalSegments_view, (arg("chain")));
+ def("ExtractExtendedSegments", &ExtractExtendedSegments_handle, (arg("chain")));
+ def("ExtractExtendedSegments", &ExtractExtendedSegments_view, (arg("chain")));
+ def("ExtractSecStructureSegments", &ExtractSecStructureSegments_handle, (arg("chain")));
+ def("ExtractSecStructureSegments", &ExtractSecStructureSegments_view, (arg("chain")));
+}
+
diff --git a/modules/mol/alg/pymod/qsscoring.py b/modules/mol/alg/pymod/qsscoring.py
index fa838faabb18405849f0d0dc55110716c4c077b0..76af5da5e20d99a79543a527625a441916f611b7 100644
--- a/modules/mol/alg/pymod/qsscoring.py
+++ b/modules/mol/alg/pymod/qsscoring.py
@@ -2441,7 +2441,7 @@ def _CheckClosedSymmetry(ent_1, ent_2, symm_1, symm_2, chem_mapping,
rmsd_mappings.append((rmsd, mapping))
# return best mapping
if rmsd_mappings:
- return min(rmsd_mappings)[1]
+ return min(rmsd_mappings, key=lambda x: x[0])[1]
else:
return None
diff --git a/modules/mol/alg/pymod/wrap_mol_alg.cc b/modules/mol/alg/pymod/wrap_mol_alg.cc
index d36877c0fb9024c9a200ca0e327fd9b68f900cbd..265df5dfd552a3dbf26b895855c582f744d2980b 100644
--- a/modules/mol/alg/pymod/wrap_mol_alg.cc
+++ b/modules/mol/alg/pymod/wrap_mol_alg.cc
@@ -47,6 +47,7 @@ void export_Molck();
void export_contact_overlap();
void export_accessibility();
void export_sec_struct();
+void export_sec_struct_segments();
void export_find_membrane();
#if OST_IMG_ENABLED
void export_entity_to_density();
@@ -319,6 +320,7 @@ BOOST_PYTHON_MODULE(_ost_mol_alg)
export_contact_overlap();
export_accessibility();
export_sec_struct();
+ export_sec_struct_segments();
export_find_membrane();
#if OST_IMG_ENABLED
export_entity_to_density();
diff --git a/modules/mol/alg/src/find_membrane.cc b/modules/mol/alg/src/find_membrane.cc
index f48fb1149815f65e162e2f39a2c961dff494a0a1..a967bb3063a03606bcb61621b76dc5b8ba422f4d 100644
--- a/modules/mol/alg/src/find_membrane.cc
+++ b/modules/mol/alg/src/find_membrane.cc
@@ -400,9 +400,7 @@ void FloodLevel(char* data, int x_start, int y_start,
void GetExposedAtoms(const std::vector<geom::Vec3>& atom_positions,
- const std::vector<Real>& transfer_energies,
- std::vector<geom::Vec3>& exposed_atom_positions,
- std::vector<Real>& exposed_transfer_energies) {
+ std::vector<int>& exposed_atoms) {
// sum of approx. vdw radius of the present heavy atoms (1.8)
// plus 1.4 for water.
@@ -486,16 +484,14 @@ void GetExposedAtoms(const std::vector<geom::Vec3>& atom_positions,
}
// all positions that lie in a cube with value 3 are considered to be exposed...
- exposed_atom_positions.clear();
- exposed_transfer_energies.clear();
+ exposed_atoms.clear();
for(uint i = 0; i < atom_positions.size(); ++i) {
const geom::Vec3& pos = atom_positions[i];
int x_bin = (pos[0] - min_x) * one_over_radius;
int y_bin = (pos[1] - min_y) * one_over_radius;
int z_bin = (pos[2] - min_z) * one_over_radius;
if(grid[z_bin*num_xbins*num_ybins + x_bin*num_ybins + y_bin] == 3) {
- exposed_atom_positions.push_back(pos);
- exposed_transfer_energies.push_back(transfer_energies[i]);
+ exposed_atoms.push_back(i);
}
}
@@ -577,11 +573,14 @@ struct LMInput {
geom::Transform initial_transform;
std::vector<geom::Vec3> exposed_atom_positions;
std::vector<Real> exposed_transfer_energies;
+ std::vector<Real> exposed_asas;
+ std::vector<int> exposed_indices;
};
void SampleZ(const std::vector<geom::Vec3>& atom_pos,
const std::vector<Real>& transfer_energies,
+ const std::vector<Real>& asas,
const geom::Transform& initial_transform,
int n_solutions, std::list<LMInput>& top_solutions) {
@@ -591,10 +590,26 @@ void SampleZ(const std::vector<geom::Vec3>& atom_pos,
transformed_atom_pos[at_idx] = initial_transform.Apply(atom_pos[at_idx]);
}
+ std::vector<int> exposed_atoms;
+ GetExposedAtoms(transformed_atom_pos, exposed_atoms);
+
std::vector<geom::Vec3> exposed_atom_positions;
std::vector<Real> exposed_transfer_energies;
- GetExposedAtoms(transformed_atom_pos, transfer_energies,
- exposed_atom_positions, exposed_transfer_energies);
+ std::vector<Real> exposed_asas;
+ std::vector<int> exposed_atoms_nonzero_energy;
+ exposed_atom_positions.reserve(exposed_atoms.size());
+ exposed_transfer_energies.reserve(exposed_atoms.size());
+ exposed_asas.reserve(exposed_atoms.size());
+ exposed_atoms_nonzero_energy.reserve(exposed_atoms.size());
+ for(uint i = 0; i < exposed_atoms.size(); ++i) {
+ if(transfer_energies[exposed_atoms[i]] != 0.0) {
+ exposed_atom_positions.push_back(transformed_atom_pos[exposed_atoms[i]]);
+ exposed_transfer_energies.push_back(transfer_energies[exposed_atoms[i]]);
+ exposed_asas.push_back(asas[exposed_atoms[i]]);
+ exposed_atoms_nonzero_energy.push_back(exposed_atoms[i]);
+ }
+ }
+ exposed_atoms = exposed_atoms_nonzero_energy;
std::vector<Real> tilt_angles;
std::vector<Real> rotation_angles;
@@ -645,6 +660,8 @@ void SampleZ(const std::vector<geom::Vec3>& atom_pos,
lm_input.initial_transform = initial_transform;
lm_input.exposed_atom_positions = exposed_atom_positions;
lm_input.exposed_transfer_energies = exposed_transfer_energies;
+ lm_input.exposed_asas = exposed_asas;
+ lm_input.exposed_indices = exposed_atoms;
if(top_solutions.empty()) {
top_solutions.push_back(lm_input);
@@ -672,8 +689,7 @@ void SampleZ(const std::vector<geom::Vec3>& atom_pos,
}
-ost::mol::alg::FindMemParam GetFinalSolution(const std::list<LMInput>& top_solutions,
- Real lambda) {
+LMInput GetFinalSolution(const std::list<LMInput>& top_solutions, Real lambda) {
Real best_energy = std::numeric_limits<Real>::max();
std::list<LMInput>::const_iterator best_sol_it = top_solutions.begin();
@@ -701,7 +717,7 @@ ost::mol::alg::FindMemParam GetFinalSolution(const std::list<LMInput>& top_solut
lm_result = lm.minimize(&lm_parameters);
Real minimized_energy = en_f(lm_parameters)(0, 0) - en_f.offset;
-
+
if(minimized_energy < best_energy) {
best_energy = minimized_energy;
best_sol_it = sol_it;
@@ -709,20 +725,29 @@ ost::mol::alg::FindMemParam GetFinalSolution(const std::list<LMInput>& top_solut
}
}
- ost::mol::alg::FindMemParam mem_param = best_sol_it->mem_param;
- mem_param.energy = best_energy;
- mem_param.tilt = best_lm_parameters(0,0);
- mem_param.angle = best_lm_parameters(1,0);
- mem_param.width = best_lm_parameters(2,0);
- mem_param.pos = best_lm_parameters(3,0);
+ LMInput sol = *best_sol_it;
+
+ // sol has still the initial parameters before optimization
+ sol.mem_param.energy = best_energy;
+ sol.mem_param.tilt = best_lm_parameters(0,0);
+ sol.mem_param.angle = best_lm_parameters(1,0);
+ sol.mem_param.width = best_lm_parameters(2,0);
+ sol.mem_param.pos = best_lm_parameters(3,0);
+
+ // assign the membrane accessible surface
+ // misuses the optimizer energy function and feeds in the
+ // exposed asa instead of the transfer energies
+ EnergyF en_f(sol.exposed_atom_positions, sol.exposed_asas, lambda, 0.0,
+ sol.mem_param.axis, sol.mem_param.tilt_axis);
+ sol.mem_param.membrane_asa = en_f(best_lm_parameters)(0, 0);
// the solution is still relative to the initial transform that has
// been applied when calling the SampleZ funtion!
- geom::Transform t = best_sol_it->initial_transform;
- mem_param.tilt_axis = t.ApplyInverse(mem_param.tilt_axis);
- mem_param.axis = t.ApplyInverse(mem_param.axis);
+ geom::Transform t = sol.initial_transform;
+ sol.mem_param.tilt_axis = t.ApplyInverse(sol.mem_param.tilt_axis);
+ sol.mem_param.axis = t.ApplyInverse(sol.mem_param.axis);
- return mem_param;
+ return sol;
}
@@ -901,11 +926,13 @@ FindMemParam FindMembrane(ost::mol::EntityView& ent,
std::vector<geom::Vec3> atom_pos;
std::vector<Real> transfer_energies;
+ std::vector<Real> asas;
atom_pos.reserve(peptide_view.GetAtomCount());
transfer_energies.reserve(peptide_view.GetAtomCount());
ost::mol::AtomViewList atoms = peptide_view.GetAtomList();
+ ost::mol::AtomViewList processed_atoms;
String stupid_string("S_N_O_C");
for(ost::mol::AtomViewList::iterator it = atoms.begin();
@@ -920,7 +947,9 @@ FindMemParam FindMembrane(ost::mol::EntityView& ent,
continue;
}
+ processed_atoms.push_back(*it);
Real asa = it->GetFloatProp("asaAtom");
+ asas.push_back(asa);
atom_pos.push_back(it->GetPos());
if(element == "S") {
@@ -988,28 +1017,33 @@ FindMemParam FindMembrane(ost::mol::EntityView& ent,
for(int transformation_idx = 0; transformation_idx < n_transformations;
++transformation_idx) {
- SampleZ(atom_pos, transfer_energies, transformations[transformation_idx],
+ SampleZ(atom_pos, transfer_energies, asas, transformations[transformation_idx],
n_initial_solutions, top_solutions);
}
// Perform the final minimization and return the best solution.
- // please note, that the returned solution is transformed back in order
- // to match the initial atom positions
- FindMemParam final_solution = GetFinalSolution(top_solutions, 0.9);
+ // The returned solution is transformed back in order to match the initial
+ // atom positions
+ LMInput final_sol = GetFinalSolution(top_solutions, 0.9);
if(assign_membrane_representation) {
- final_solution.membrane_representation = CreateMembraneRepresentation(
- atom_pos,
- final_solution);
+ final_sol.mem_param.membrane_representation = CreateMembraneRepresentation(
+ atom_pos,
+ final_sol.mem_param);
}
- return final_solution;
+ // map transfer energies and membrane asas
+ for(uint i = 0; i < final_sol.exposed_indices.size(); ++i) {
+ ost::mol::AtomView at = processed_atoms[final_sol.exposed_indices[i]];
+ at.SetFloatProp("membrane_e", final_sol.exposed_transfer_energies[i]);
+ }
+
+ return final_sol.mem_param;
}
FindMemParam FindMembrane(ost::mol::EntityHandle& ent,
- bool assign_membrane_representation,
- bool fast) {
+ bool assign_membrane_representation, bool fast) {
ost::mol::EntityView ent_view = ent.CreateFullView();
return FindMembrane(ent_view, assign_membrane_representation, fast);
diff --git a/modules/mol/alg/src/find_membrane.hh b/modules/mol/alg/src/find_membrane.hh
index f8e5331cdc76528b22052bec9deb84b44af45f42..e265c8833dedcfb0df1de3b7b3152c29d4e34b02 100644
--- a/modules/mol/alg/src/find_membrane.hh
+++ b/modules/mol/alg/src/find_membrane.hh
@@ -35,6 +35,7 @@ struct FindMemParam{
Real width;
Real pos;
Real energy;
+ Real membrane_asa;
ost::mol::EntityHandle membrane_representation;
};
@@ -48,4 +49,4 @@ FindMemParam FindMembrane(ost::mol::EntityView& ent,
}}} // ns
-#endif
\ No newline at end of file
+#endif
diff --git a/modules/mol/alg/src/sec_structure_segments.hh b/modules/mol/alg/src/sec_structure_segments.hh
index 958c285209dc7723ffd9aa31d4057eb9c3057c16..dc906c0757bce80af592a203a95c116af21b3d68 100644
--- a/modules/mol/alg/src/sec_structure_segments.hh
+++ b/modules/mol/alg/src/sec_structure_segments.hh
@@ -35,6 +35,15 @@ struct DLLEXPORT_OST_MOL_ALG SecStructureSegment {
SecStructureSegment():
first(0), last(0), ss_type(SecStructure::COIL)
{ }
+ bool operator==(const SecStructureSegment& rhs) const
+ {
+ return first==rhs.first && last==rhs.last && ss_type==rhs.ss_type;
+ }
+ bool operator!=(const SecStructureSegment& rhs) const
+ {
+ return !(*this==rhs);
+ }
+
/// \brief index of first residue part of the segment
int first;
/// \brief index of last residue part of the segment
diff --git a/modules/mol/alg/tests/test_qsscoring.py b/modules/mol/alg/tests/test_qsscoring.py
index b8f7271205c8e21b5297e88b4e3ab537d2543467..31daffe565ed5ac3d3cb8cf59ecb76dee7e62534 100644
--- a/modules/mol/alg/tests/test_qsscoring.py
+++ b/modules/mol/alg/tests/test_qsscoring.py
@@ -383,6 +383,17 @@ class TestQSscore(unittest.TestCase):
self.assertEqual(qs_scorer_symm.symm_2, [('A', 'B')])
+ def test_HomoCase3(self):
+ # Multiple equivalent mappings: {'B': 'A'} or {'B': 'B'}
+ ent_1 = _LoadFile('cameo_6vlp_server101_2.pdb') # Monomer (B)
+ ent_2 = _LoadFile('cameo_6vlp_target.pdb') # Dimer (AB)
+ qs_scorer = QSscorer(ent_1, ent_2)
+ self.assertTrue(
+ qs_scorer.chain_mapping == {'B': 'A'} or \
+ qs_scorer.chain_mapping == {'B': 'B'}
+ )
+
+
# TEST EXTRA SCORES
def test_lDDT(self):
diff --git a/modules/mol/alg/tests/testfiles/cameo_6vlp_server101_2.pdb b/modules/mol/alg/tests/testfiles/cameo_6vlp_server101_2.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..4ad3af95c97ffdc64d6d9d339dd43759b3e354ba
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/cameo_6vlp_server101_2.pdb
@@ -0,0 +1,734 @@
+ATOM 1 N ALA B 2 -24.861 -10.754 -11.524 1.00 0.53 N
+ATOM 2 CA ALA B 2 -25.588 -10.205 -10.309 1.00 0.53 C
+ATOM 3 C ALA B 2 -25.083 -8.839 -9.834 1.00 0.53 C
+ATOM 4 O ALA B 2 -24.267 -8.749 -8.997 1.00 0.53 O
+ATOM 5 CB ALA B 2 -25.339 -11.231 -9.167 1.00 0.53 C
+ATOM 6 N THR B 3 -25.602 -7.719 -10.421 1.00 0.59 N
+ATOM 7 CA THR B 3 -24.954 -6.424 -10.286 1.00 0.59 C
+ATOM 8 C THR B 3 -25.257 -5.721 -8.979 1.00 0.59 C
+ATOM 9 O THR B 3 -26.233 -6.009 -8.298 1.00 0.59 O
+ATOM 10 CB THR B 3 -25.359 -5.522 -11.452 1.00 0.59 C
+ATOM 11 OG1 THR B 3 -26.765 -5.472 -11.560 1.00 0.59 O
+ATOM 12 CG2 THR B 3 -24.961 -6.106 -12.803 1.00 0.59 C
+ATOM 13 N VAL B 4 -24.379 -4.762 -8.579 1.00 0.63 N
+ATOM 14 CA VAL B 4 -24.693 -3.821 -7.512 1.00 0.63 C
+ATOM 15 C VAL B 4 -25.913 -2.991 -7.918 1.00 0.63 C
+ATOM 16 O VAL B 4 -26.063 -2.621 -9.080 1.00 0.63 O
+ATOM 17 CB VAL B 4 -23.496 -2.925 -7.157 1.00 0.63 C
+ATOM 18 CG1 VAL B 4 -23.849 -1.890 -6.066 1.00 0.63 C
+ATOM 19 CG2 VAL B 4 -22.346 -3.814 -6.641 1.00 0.63 C
+ATOM 20 N GLY B 5 -26.841 -2.687 -6.980 1.00 0.68 N
+ATOM 21 CA GLY B 5 -28.085 -1.985 -7.311 1.00 0.68 C
+ATOM 22 C GLY B 5 -27.945 -0.506 -7.590 1.00 0.68 C
+ATOM 23 O GLY B 5 -28.870 0.141 -8.072 1.00 0.68 O
+ATOM 24 N GLY B 6 -26.762 0.058 -7.298 1.00 0.74 N
+ATOM 25 CA GLY B 6 -26.373 1.426 -7.613 1.00 0.74 C
+ATOM 26 C GLY B 6 -25.822 1.573 -9.004 1.00 0.74 C
+ATOM 27 O GLY B 6 -25.103 0.716 -9.509 1.00 0.74 O
+ATOM 28 N ILE B 7 -26.117 2.722 -9.634 1.00 0.78 N
+ATOM 29 CA ILE B 7 -25.690 3.064 -10.972 1.00 0.78 C
+ATOM 30 C ILE B 7 -24.981 4.396 -10.846 1.00 0.78 C
+ATOM 31 O ILE B 7 -25.574 5.399 -10.452 1.00 0.78 O
+ATOM 32 CB ILE B 7 -26.881 3.173 -11.928 1.00 0.78 C
+ATOM 33 CG1 ILE B 7 -27.587 1.800 -12.046 1.00 0.78 C
+ATOM 34 CG2 ILE B 7 -26.380 3.671 -13.301 1.00 0.78 C
+ATOM 35 CD1 ILE B 7 -28.877 1.825 -12.876 1.00 0.78 C
+ATOM 36 N LYS B 8 -23.674 4.451 -11.162 1.00 0.77 N
+ATOM 37 CA LYS B 8 -22.885 5.653 -11.000 1.00 0.77 C
+ATOM 38 C LYS B 8 -22.964 6.492 -12.259 1.00 0.77 C
+ATOM 39 O LYS B 8 -22.747 5.995 -13.361 1.00 0.77 O
+ATOM 40 CB LYS B 8 -21.408 5.298 -10.685 1.00 0.77 C
+ATOM 41 CG LYS B 8 -20.522 6.521 -10.398 1.00 0.77 C
+ATOM 42 CD LYS B 8 -19.091 6.128 -9.996 1.00 0.77 C
+ATOM 43 CE LYS B 8 -18.199 7.344 -9.705 1.00 0.77 C
+ATOM 44 NZ LYS B 8 -16.835 6.908 -9.320 1.00 0.77 N
+ATOM 45 N GLU B 9 -23.283 7.800 -12.139 1.00 0.77 N
+ATOM 46 CA GLU B 9 -23.139 8.736 -13.229 1.00 0.77 C
+ATOM 47 C GLU B 9 -21.666 9.038 -13.398 1.00 0.77 C
+ATOM 48 O GLU B 9 -20.936 9.210 -12.424 1.00 0.77 O
+ATOM 49 CB GLU B 9 -24.001 9.997 -13.012 1.00 0.77 C
+ATOM 50 CG GLU B 9 -24.041 10.943 -14.232 1.00 0.77 C
+ATOM 51 CD GLU B 9 -25.174 11.949 -14.065 1.00 0.77 C
+ATOM 52 OE1 GLU B 9 -25.749 12.348 -15.108 1.00 0.77 O
+ATOM 53 OE2 GLU B 9 -25.583 12.194 -12.904 1.00 0.77 O
+ATOM 54 N VAL B 10 -21.167 9.011 -14.641 1.00 0.80 N
+ATOM 55 CA VAL B 10 -19.783 9.296 -14.921 1.00 0.80 C
+ATOM 56 C VAL B 10 -19.666 10.770 -15.205 1.00 0.80 C
+ATOM 57 O VAL B 10 -20.220 11.264 -16.184 1.00 0.80 O
+ATOM 58 CB VAL B 10 -19.279 8.518 -16.131 1.00 0.80 C
+ATOM 59 CG1 VAL B 10 -17.787 8.808 -16.384 1.00 0.80 C
+ATOM 60 CG2 VAL B 10 -19.488 7.010 -15.906 1.00 0.80 C
+ATOM 61 N ASP B 11 -18.921 11.488 -14.338 1.00 0.73 N
+ATOM 62 CA ASP B 11 -18.568 12.886 -14.483 1.00 0.73 C
+ATOM 63 C ASP B 11 -17.910 13.200 -15.827 1.00 0.73 C
+ATOM 64 O ASP B 11 -17.230 12.372 -16.437 1.00 0.73 O
+ATOM 65 CB ASP B 11 -17.638 13.390 -13.331 1.00 0.73 C
+ATOM 66 CG ASP B 11 -18.332 13.346 -11.980 1.00 0.73 C
+ATOM 67 OD1 ASP B 11 -19.584 13.340 -11.958 1.00 0.73 O
+ATOM 68 OD2 ASP B 11 -17.604 13.318 -10.955 1.00 0.73 O
+ATOM 69 N GLY B 12 -18.128 14.435 -16.338 1.00 0.70 N
+ATOM 70 CA GLY B 12 -17.595 14.902 -17.618 1.00 0.70 C
+ATOM 71 C GLY B 12 -16.109 14.679 -17.796 1.00 0.70 C
+ATOM 72 O GLY B 12 -15.303 15.210 -17.040 1.00 0.70 O
+ATOM 73 N ASN B 13 -15.718 13.905 -18.827 1.00 0.60 N
+ATOM 74 CA ASN B 13 -14.339 13.530 -19.113 1.00 0.60 C
+ATOM 75 C ASN B 13 -13.659 12.610 -18.104 1.00 0.60 C
+ATOM 76 O ASN B 13 -12.459 12.717 -17.869 1.00 0.60 O
+ATOM 77 CB ASN B 13 -13.425 14.743 -19.449 1.00 0.60 C
+ATOM 78 CG ASN B 13 -13.964 15.410 -20.699 1.00 0.60 C
+ATOM 79 OD1 ASN B 13 -14.455 14.743 -21.614 1.00 0.60 O
+ATOM 80 ND2 ASN B 13 -13.857 16.752 -20.776 1.00 0.60 N
+ATOM 81 N GLN B 14 -14.372 11.602 -17.567 1.00 0.53 N
+ATOM 82 CA GLN B 14 -13.781 10.571 -16.746 1.00 0.53 C
+ATOM 83 C GLN B 14 -13.977 9.282 -17.509 1.00 0.53 C
+ATOM 84 O GLN B 14 -15.077 8.968 -17.949 1.00 0.53 O
+ATOM 85 CB GLN B 14 -14.474 10.483 -15.361 1.00 0.53 C
+ATOM 86 CG GLN B 14 -13.993 9.325 -14.449 1.00 0.53 C
+ATOM 87 CD GLN B 14 -12.534 9.503 -14.032 1.00 0.53 C
+ATOM 88 OE1 GLN B 14 -12.181 10.482 -13.377 1.00 0.53 O
+ATOM 89 NE2 GLN B 14 -11.644 8.543 -14.371 1.00 0.53 N
+ATOM 90 N ASN B 15 -12.886 8.524 -17.752 1.00 0.66 N
+ATOM 91 CA ASN B 15 -12.875 7.296 -18.542 1.00 0.66 C
+ATOM 92 C ASN B 15 -13.257 7.547 -19.993 1.00 0.66 C
+ATOM 93 O ASN B 15 -13.757 6.654 -20.669 1.00 0.66 O
+ATOM 94 CB ASN B 15 -13.771 6.156 -17.977 1.00 0.66 C
+ATOM 95 CG ASN B 15 -13.510 5.972 -16.496 1.00 0.66 C
+ATOM 96 OD1 ASN B 15 -12.426 6.200 -15.960 1.00 0.66 O
+ATOM 97 ND2 ASN B 15 -14.575 5.585 -15.765 1.00 0.66 N
+ATOM 98 N SER B 16 -13.001 8.770 -20.512 1.00 0.75 N
+ATOM 99 CA SER B 16 -13.485 9.269 -21.794 1.00 0.75 C
+ATOM 100 C SER B 16 -13.077 8.397 -22.961 1.00 0.75 C
+ATOM 101 O SER B 16 -13.904 8.101 -23.815 1.00 0.75 O
+ATOM 102 CB SER B 16 -13.024 10.734 -22.065 1.00 0.75 C
+ATOM 103 OG SER B 16 -11.619 10.880 -21.851 1.00 0.75 O
+ATOM 104 N LEU B 17 -11.821 7.918 -22.993 1.00 0.77 N
+ATOM 105 CA LEU B 17 -11.295 7.009 -24.001 1.00 0.77 C
+ATOM 106 C LEU B 17 -11.928 5.616 -24.048 1.00 0.77 C
+ATOM 107 O LEU B 17 -12.310 5.146 -25.119 1.00 0.77 O
+ATOM 108 CB LEU B 17 -9.765 6.866 -23.809 1.00 0.77 C
+ATOM 109 CG LEU B 17 -9.009 8.214 -23.835 1.00 0.77 C
+ATOM 110 CD1 LEU B 17 -7.514 7.967 -23.580 1.00 0.77 C
+ATOM 111 CD2 LEU B 17 -9.226 8.969 -25.162 1.00 0.77 C
+ATOM 112 N GLU B 18 -12.099 4.954 -22.878 1.00 0.76 N
+ATOM 113 CA GLU B 18 -12.827 3.705 -22.684 1.00 0.76 C
+ATOM 114 C GLU B 18 -14.288 3.877 -23.076 1.00 0.76 C
+ATOM 115 O GLU B 18 -14.867 3.139 -23.865 1.00 0.76 O
+ATOM 116 CB GLU B 18 -12.689 3.282 -21.183 1.00 0.76 C
+ATOM 117 CG GLU B 18 -11.409 2.448 -20.892 1.00 0.76 C
+ATOM 118 CD GLU B 18 -11.533 1.019 -21.420 1.00 0.76 C
+ATOM 119 OE1 GLU B 18 -12.650 0.650 -21.844 1.00 0.76 O
+ATOM 120 OE2 GLU B 18 -10.481 0.331 -21.432 1.00 0.76 O
+ATOM 121 N ILE B 19 -14.937 4.951 -22.615 1.00 0.84 N
+ATOM 122 CA ILE B 19 -16.315 5.219 -22.973 1.00 0.84 C
+ATOM 123 C ILE B 19 -16.544 5.546 -24.455 1.00 0.84 C
+ATOM 124 O ILE B 19 -17.486 5.040 -25.067 1.00 0.84 O
+ATOM 125 CB ILE B 19 -16.843 6.309 -22.068 1.00 0.84 C
+ATOM 126 CG1 ILE B 19 -16.877 5.790 -20.608 1.00 0.84 C
+ATOM 127 CG2 ILE B 19 -18.239 6.770 -22.529 1.00 0.84 C
+ATOM 128 CD1 ILE B 19 -17.161 6.903 -19.598 1.00 0.84 C
+ATOM 129 N GLU B 20 -15.688 6.393 -25.081 1.00 0.81 N
+ATOM 130 CA GLU B 20 -15.758 6.747 -26.494 1.00 0.81 C
+ATOM 131 C GLU B 20 -15.561 5.508 -27.373 1.00 0.81 C
+ATOM 132 O GLU B 20 -16.317 5.272 -28.317 1.00 0.81 O
+ATOM 133 CB GLU B 20 -14.735 7.866 -26.883 1.00 0.81 C
+ATOM 134 CG GLU B 20 -15.013 8.476 -28.290 1.00 0.81 C
+ATOM 135 CD GLU B 20 -13.811 8.948 -29.094 1.00 0.81 C
+ATOM 136 OE1 GLU B 20 -12.644 8.749 -28.719 1.00 0.81 O
+ATOM 137 OE2 GLU B 20 -14.080 9.479 -30.188 1.00 0.81 O
+ATOM 138 N SER B 21 -14.585 4.628 -27.039 1.00 0.86 N
+ATOM 139 CA SER B 21 -14.347 3.360 -27.733 1.00 0.86 C
+ATOM 140 C SER B 21 -15.543 2.400 -27.655 1.00 0.86 C
+ATOM 141 O SER B 21 -15.935 1.802 -28.660 1.00 0.86 O
+ATOM 142 CB SER B 21 -13.045 2.619 -27.269 1.00 0.86 C
+ATOM 143 OG SER B 21 -13.205 2.002 -25.994 1.00 0.86 O
+ATOM 144 N LEU B 22 -16.180 2.266 -26.466 1.00 0.88 N
+ATOM 145 CA LEU B 22 -17.410 1.516 -26.229 1.00 0.88 C
+ATOM 146 C LEU B 22 -18.613 2.048 -26.991 1.00 0.88 C
+ATOM 147 O LEU B 22 -19.410 1.276 -27.526 1.00 0.88 O
+ATOM 148 CB LEU B 22 -17.731 1.422 -24.716 1.00 0.88 C
+ATOM 149 CG LEU B 22 -16.696 0.583 -23.939 1.00 0.88 C
+ATOM 150 CD1 LEU B 22 -16.795 0.844 -22.433 1.00 0.88 C
+ATOM 151 CD2 LEU B 22 -16.813 -0.920 -24.231 1.00 0.88 C
+ATOM 152 N ALA B 23 -18.755 3.381 -27.102 1.00 0.92 N
+ATOM 153 CA ALA B 23 -19.754 4.032 -27.922 1.00 0.92 C
+ATOM 154 C ALA B 23 -19.609 3.773 -29.421 1.00 0.92 C
+ATOM 155 O ALA B 23 -20.595 3.494 -30.101 1.00 0.92 O
+ATOM 156 CB ALA B 23 -19.694 5.548 -27.683 1.00 0.92 C
+ATOM 157 N ARG B 24 -18.372 3.827 -29.970 1.00 0.81 N
+ATOM 158 CA ARG B 24 -18.087 3.448 -31.350 1.00 0.81 C
+ATOM 159 C ARG B 24 -18.390 1.982 -31.610 1.00 0.81 C
+ATOM 160 O ARG B 24 -19.100 1.650 -32.553 1.00 0.81 O
+ATOM 161 CB ARG B 24 -16.611 3.730 -31.736 1.00 0.81 C
+ATOM 162 CG ARG B 24 -16.238 5.226 -31.731 1.00 0.81 C
+ATOM 163 CD ARG B 24 -14.756 5.460 -32.048 1.00 0.81 C
+ATOM 164 NE ARG B 24 -14.463 6.932 -31.898 1.00 0.81 N
+ATOM 165 CZ ARG B 24 -14.656 7.863 -32.842 1.00 0.81 C
+ATOM 166 NH1 ARG B 24 -15.184 7.561 -34.017 1.00 0.81 N
+ATOM 167 NH2 ARG B 24 -14.330 9.121 -32.592 1.00 0.81 N
+ATOM 168 N TYR B 25 -17.959 1.080 -30.699 1.00 0.88 N
+ATOM 169 CA TYR B 25 -18.267 -0.339 -30.749 1.00 0.88 C
+ATOM 170 C TYR B 25 -19.777 -0.610 -30.753 1.00 0.88 C
+ATOM 171 O TYR B 25 -20.261 -1.456 -31.500 1.00 0.88 O
+ATOM 172 CB TYR B 25 -17.605 -1.038 -29.520 1.00 0.88 C
+ATOM 173 CG TYR B 25 -17.911 -2.515 -29.462 1.00 0.88 C
+ATOM 174 CD1 TYR B 25 -18.975 -2.989 -28.667 1.00 0.88 C
+ATOM 175 CD2 TYR B 25 -17.213 -3.425 -30.271 1.00 0.88 C
+ATOM 176 CE1 TYR B 25 -19.270 -4.360 -28.616 1.00 0.88 C
+ATOM 177 CE2 TYR B 25 -17.515 -4.791 -30.223 1.00 0.88 C
+ATOM 178 CZ TYR B 25 -18.512 -5.260 -29.373 1.00 0.88 C
+ATOM 179 OH TYR B 25 -18.806 -6.628 -29.347 1.00 0.88 O
+ATOM 180 N ALA B 26 -20.564 0.108 -29.924 1.00 0.93 N
+ATOM 181 CA ALA B 26 -22.010 0.012 -29.897 1.00 0.93 C
+ATOM 182 C ALA B 26 -22.690 0.425 -31.207 1.00 0.93 C
+ATOM 183 O ALA B 26 -23.618 -0.232 -31.677 1.00 0.93 O
+ATOM 184 CB ALA B 26 -22.552 0.887 -28.745 1.00 0.93 C
+ATOM 185 N VAL B 27 -22.233 1.520 -31.847 1.00 0.88 N
+ATOM 186 CA VAL B 27 -22.691 1.936 -33.169 1.00 0.88 C
+ATOM 187 C VAL B 27 -22.327 0.938 -34.265 1.00 0.88 C
+ATOM 188 O VAL B 27 -23.180 0.575 -35.075 1.00 0.88 O
+ATOM 189 CB VAL B 27 -22.143 3.314 -33.543 1.00 0.88 C
+ATOM 190 CG1 VAL B 27 -22.445 3.674 -35.018 1.00 0.88 C
+ATOM 191 CG2 VAL B 27 -22.774 4.362 -32.601 1.00 0.88 C
+ATOM 192 N ASP B 28 -21.068 0.444 -34.291 1.00 0.86 N
+ATOM 193 CA ASP B 28 -20.560 -0.522 -35.250 1.00 0.86 C
+ATOM 194 C ASP B 28 -21.300 -1.858 -35.160 1.00 0.86 C
+ATOM 195 O ASP B 28 -21.731 -2.410 -36.173 1.00 0.86 O
+ATOM 196 CB ASP B 28 -19.027 -0.726 -35.061 1.00 0.86 C
+ATOM 197 CG ASP B 28 -18.225 0.538 -35.357 1.00 0.86 C
+ATOM 198 OD1 ASP B 28 -18.798 1.512 -35.911 1.00 0.86 O
+ATOM 199 OD2 ASP B 28 -17.007 0.525 -35.039 1.00 0.86 O
+ATOM 200 N GLU B 29 -21.545 -2.364 -33.928 1.00 0.82 N
+ATOM 201 CA GLU B 29 -22.410 -3.502 -33.642 1.00 0.82 C
+ATOM 202 C GLU B 29 -23.850 -3.273 -34.091 1.00 0.82 C
+ATOM 203 O GLU B 29 -24.429 -4.116 -34.770 1.00 0.82 O
+ATOM 204 CB GLU B 29 -22.357 -3.877 -32.133 1.00 0.82 C
+ATOM 205 CG GLU B 29 -21.083 -4.678 -31.747 1.00 0.82 C
+ATOM 206 CD GLU B 29 -21.001 -6.090 -32.324 1.00 0.82 C
+ATOM 207 OE1 GLU B 29 -22.035 -6.609 -32.823 1.00 0.82 O
+ATOM 208 OE2 GLU B 29 -19.898 -6.686 -32.204 1.00 0.82 O
+ATOM 209 N HIS B 30 -24.476 -2.109 -33.808 1.00 0.81 N
+ATOM 210 CA HIS B 30 -25.816 -1.797 -34.299 1.00 0.81 C
+ATOM 211 C HIS B 30 -25.901 -1.766 -35.828 1.00 0.81 C
+ATOM 212 O HIS B 30 -26.801 -2.355 -36.430 1.00 0.81 O
+ATOM 213 CB HIS B 30 -26.298 -0.426 -33.765 1.00 0.81 C
+ATOM 214 CG HIS B 30 -27.579 0.032 -34.387 1.00 0.81 C
+ATOM 215 ND1 HIS B 30 -28.774 -0.503 -33.966 1.00 0.81 N
+ATOM 216 CD2 HIS B 30 -27.783 0.909 -35.406 1.00 0.81 C
+ATOM 217 CE1 HIS B 30 -29.691 0.068 -34.719 1.00 0.81 C
+ATOM 218 NE2 HIS B 30 -29.145 0.937 -35.603 1.00 0.81 N
+ATOM 219 N ASN B 31 -24.928 -1.107 -36.495 1.00 0.81 N
+ATOM 220 CA ASN B 31 -24.808 -1.055 -37.945 1.00 0.81 C
+ATOM 221 C ASN B 31 -24.566 -2.413 -38.566 1.00 0.81 C
+ATOM 222 O ASN B 31 -25.144 -2.734 -39.598 1.00 0.81 O
+ATOM 223 CB ASN B 31 -23.673 -0.121 -38.432 1.00 0.81 C
+ATOM 224 CG ASN B 31 -23.986 1.344 -38.157 1.00 0.81 C
+ATOM 225 OD1 ASN B 31 -25.126 1.766 -37.932 1.00 0.81 O
+ATOM 226 ND2 ASN B 31 -22.920 2.170 -38.235 1.00 0.81 N
+ATOM 227 N LYS B 32 -23.726 -3.265 -37.962 1.00 0.77 N
+ATOM 228 CA LYS B 32 -23.576 -4.639 -38.380 1.00 0.77 C
+ATOM 229 C LYS B 32 -24.813 -5.521 -38.200 1.00 0.77 C
+ATOM 230 O LYS B 32 -25.145 -6.312 -39.082 1.00 0.77 O
+ATOM 231 CB LYS B 32 -22.400 -5.275 -37.607 1.00 0.77 C
+ATOM 232 CG LYS B 32 -22.202 -6.758 -37.951 1.00 0.77 C
+ATOM 233 CD LYS B 32 -20.886 -7.319 -37.395 1.00 0.77 C
+ATOM 234 CE LYS B 32 -20.722 -8.832 -37.567 1.00 0.77 C
+ATOM 235 NZ LYS B 32 -20.862 -9.159 -39.000 1.00 0.77 N
+ATOM 236 N LYS B 33 -25.502 -5.442 -37.043 1.00 0.77 N
+ATOM 237 CA LYS B 33 -26.692 -6.227 -36.745 1.00 0.77 C
+ATOM 238 C LYS B 33 -27.939 -5.850 -37.538 1.00 0.77 C
+ATOM 239 O LYS B 33 -28.707 -6.729 -37.921 1.00 0.77 O
+ATOM 240 CB LYS B 33 -27.012 -6.208 -35.230 1.00 0.77 C
+ATOM 241 CG LYS B 33 -25.958 -6.943 -34.384 1.00 0.77 C
+ATOM 242 CD LYS B 33 -26.281 -6.854 -32.879 1.00 0.77 C
+ATOM 243 CE LYS B 33 -25.194 -7.488 -31.995 1.00 0.77 C
+ATOM 244 NZ LYS B 33 -25.473 -7.373 -30.538 1.00 0.77 N
+ATOM 245 N GLN B 34 -28.192 -4.544 -37.775 1.00 0.76 N
+ATOM 246 CA GLN B 34 -29.403 -4.076 -38.436 1.00 0.76 C
+ATOM 247 C GLN B 34 -29.152 -3.520 -39.837 1.00 0.76 C
+ATOM 248 O GLN B 34 -30.084 -3.072 -40.501 1.00 0.76 O
+ATOM 249 CB GLN B 34 -30.085 -2.984 -37.561 1.00 0.76 C
+ATOM 250 CG GLN B 34 -30.574 -3.491 -36.180 1.00 0.76 C
+ATOM 251 CD GLN B 34 -31.632 -4.582 -36.340 1.00 0.76 C
+ATOM 252 OE1 GLN B 34 -32.611 -4.440 -37.072 1.00 0.76 O
+ATOM 253 NE2 GLN B 34 -31.460 -5.715 -35.623 1.00 0.76 N
+ATOM 254 N ASN B 35 -27.893 -3.552 -40.337 1.00 0.75 N
+ATOM 255 CA ASN B 35 -27.478 -3.024 -41.634 1.00 0.75 C
+ATOM 256 C ASN B 35 -27.729 -1.514 -41.769 1.00 0.75 C
+ATOM 257 O ASN B 35 -28.180 -0.997 -42.790 1.00 0.75 O
+ATOM 258 CB ASN B 35 -28.043 -3.894 -42.786 1.00 0.75 C
+ATOM 259 CG ASN B 35 -27.293 -3.672 -44.090 1.00 0.75 C
+ATOM 260 OD1 ASN B 35 -26.144 -3.232 -44.146 1.00 0.75 O
+ATOM 261 ND2 ASN B 35 -27.957 -4.033 -45.210 1.00 0.75 N
+ATOM 262 N SER B 36 -27.419 -0.780 -40.684 1.00 0.78 N
+ATOM 263 CA SER B 36 -27.688 0.645 -40.534 1.00 0.78 C
+ATOM 264 C SER B 36 -26.488 1.475 -40.935 1.00 0.78 C
+ATOM 265 O SER B 36 -25.393 0.968 -41.164 1.00 0.78 O
+ATOM 266 CB SER B 36 -28.136 1.056 -39.104 1.00 0.78 C
+ATOM 267 OG SER B 36 -29.360 0.404 -38.774 1.00 0.78 O
+ATOM 268 N LEU B 37 -26.672 2.804 -41.052 1.00 0.75 N
+ATOM 269 CA LEU B 37 -25.657 3.707 -41.555 1.00 0.75 C
+ATOM 270 C LEU B 37 -25.325 4.781 -40.543 1.00 0.75 C
+ATOM 271 O LEU B 37 -24.895 5.875 -40.902 1.00 0.75 O
+ATOM 272 CB LEU B 37 -26.155 4.366 -42.861 1.00 0.75 C
+ATOM 273 CG LEU B 37 -26.191 3.403 -44.065 1.00 0.75 C
+ATOM 274 CD1 LEU B 37 -26.910 4.091 -45.236 1.00 0.75 C
+ATOM 275 CD2 LEU B 37 -24.772 2.960 -44.478 1.00 0.75 C
+ATOM 276 N LEU B 38 -25.531 4.518 -39.237 1.00 0.81 N
+ATOM 277 CA LEU B 38 -25.250 5.503 -38.214 1.00 0.81 C
+ATOM 278 C LEU B 38 -23.768 5.830 -38.109 1.00 0.81 C
+ATOM 279 O LEU B 38 -22.923 4.947 -38.009 1.00 0.81 O
+ATOM 280 CB LEU B 38 -25.760 5.061 -36.821 1.00 0.81 C
+ATOM 281 CG LEU B 38 -27.263 4.717 -36.772 1.00 0.81 C
+ATOM 282 CD1 LEU B 38 -27.654 4.288 -35.350 1.00 0.81 C
+ATOM 283 CD2 LEU B 38 -28.146 5.889 -37.227 1.00 0.81 C
+ATOM 284 N GLN B 39 -23.412 7.121 -38.098 1.00 0.78 N
+ATOM 285 CA GLN B 39 -22.040 7.554 -37.941 1.00 0.78 C
+ATOM 286 C GLN B 39 -21.936 8.178 -36.568 1.00 0.78 C
+ATOM 287 O GLN B 39 -22.670 9.105 -36.247 1.00 0.78 O
+ATOM 288 CB GLN B 39 -21.677 8.584 -39.050 1.00 0.78 C
+ATOM 289 CG GLN B 39 -20.427 9.471 -38.813 1.00 0.78 C
+ATOM 290 CD GLN B 39 -19.156 8.633 -38.762 1.00 0.78 C
+ATOM 291 OE1 GLN B 39 -18.802 7.942 -39.716 1.00 0.78 O
+ATOM 292 NE2 GLN B 39 -18.418 8.686 -37.633 1.00 0.78 N
+ATOM 293 N PHE B 40 -21.032 7.668 -35.703 1.00 0.83 N
+ATOM 294 CA PHE B 40 -20.738 8.228 -34.393 1.00 0.83 C
+ATOM 295 C PHE B 40 -20.217 9.674 -34.461 1.00 0.83 C
+ATOM 296 O PHE B 40 -19.378 9.987 -35.303 1.00 0.83 O
+ATOM 297 CB PHE B 40 -19.698 7.301 -33.688 1.00 0.83 C
+ATOM 298 CG PHE B 40 -19.336 7.779 -32.304 1.00 0.83 C
+ATOM 299 CD1 PHE B 40 -20.202 7.584 -31.216 1.00 0.83 C
+ATOM 300 CD2 PHE B 40 -18.168 8.537 -32.109 1.00 0.83 C
+ATOM 301 CE1 PHE B 40 -19.886 8.108 -29.956 1.00 0.83 C
+ATOM 302 CE2 PHE B 40 -17.829 9.021 -30.843 1.00 0.83 C
+ATOM 303 CZ PHE B 40 -18.677 8.783 -29.762 1.00 0.83 C
+ATOM 304 N GLU B 41 -20.696 10.544 -33.545 1.00 0.78 N
+ATOM 305 CA GLU B 41 -20.264 11.916 -33.362 1.00 0.78 C
+ATOM 306 C GLU B 41 -19.599 12.033 -31.995 1.00 0.78 C
+ATOM 307 O GLU B 41 -18.389 12.229 -31.884 1.00 0.78 O
+ATOM 308 CB GLU B 41 -21.498 12.851 -33.475 1.00 0.78 C
+ATOM 309 CG GLU B 41 -21.215 14.372 -33.335 1.00 0.78 C
+ATOM 310 CD GLU B 41 -20.510 15.012 -34.531 1.00 0.78 C
+ATOM 311 OE1 GLU B 41 -20.079 16.189 -34.381 1.00 0.78 O
+ATOM 312 OE2 GLU B 41 -20.504 14.400 -35.627 1.00 0.78 O
+ATOM 313 N LYS B 42 -20.366 11.880 -30.892 1.00 0.78 N
+ATOM 314 CA LYS B 42 -19.806 12.020 -29.563 1.00 0.78 C
+ATOM 315 C LYS B 42 -20.656 11.319 -28.517 1.00 0.78 C
+ATOM 316 O LYS B 42 -21.816 10.975 -28.740 1.00 0.78 O
+ATOM 317 CB LYS B 42 -19.631 13.509 -29.162 1.00 0.78 C
+ATOM 318 CG LYS B 42 -20.943 14.302 -29.109 1.00 0.78 C
+ATOM 319 CD LYS B 42 -20.679 15.783 -28.815 1.00 0.78 C
+ATOM 320 CE LYS B 42 -21.978 16.585 -28.801 1.00 0.78 C
+ATOM 321 NZ LYS B 42 -21.721 18.008 -28.524 1.00 0.78 N
+ATOM 322 N VAL B 43 -20.084 11.091 -27.316 1.00 0.84 N
+ATOM 323 CA VAL B 43 -20.814 10.631 -26.147 1.00 0.84 C
+ATOM 324 C VAL B 43 -21.355 11.863 -25.440 1.00 0.84 C
+ATOM 325 O VAL B 43 -20.649 12.855 -25.281 1.00 0.84 O
+ATOM 326 CB VAL B 43 -19.930 9.816 -25.205 1.00 0.84 C
+ATOM 327 CG1 VAL B 43 -20.704 9.396 -23.940 1.00 0.84 C
+ATOM 328 CG2 VAL B 43 -19.452 8.557 -25.956 1.00 0.84 C
+ATOM 329 N VAL B 44 -22.645 11.843 -25.050 1.00 0.82 N
+ATOM 330 CA VAL B 44 -23.317 12.926 -24.360 1.00 0.82 C
+ATOM 331 C VAL B 44 -23.203 12.756 -22.852 1.00 0.82 C
+ATOM 332 O VAL B 44 -22.804 13.674 -22.140 1.00 0.82 O
+ATOM 333 CB VAL B 44 -24.803 12.971 -24.732 1.00 0.82 C
+ATOM 334 CG1 VAL B 44 -25.438 14.256 -24.155 1.00 0.82 C
+ATOM 335 CG2 VAL B 44 -24.989 12.907 -26.268 1.00 0.82 C
+ATOM 336 N ASN B 45 -23.540 11.560 -22.326 1.00 0.80 N
+ATOM 337 CA ASN B 45 -23.457 11.263 -20.917 1.00 0.80 C
+ATOM 338 C ASN B 45 -23.334 9.750 -20.816 1.00 0.80 C
+ATOM 339 O ASN B 45 -23.670 9.043 -21.764 1.00 0.80 O
+ATOM 340 CB ASN B 45 -24.705 11.768 -20.122 1.00 0.80 C
+ATOM 341 CG ASN B 45 -24.386 11.834 -18.631 1.00 0.80 C
+ATOM 342 OD1 ASN B 45 -23.252 11.583 -18.221 1.00 0.80 O
+ATOM 343 ND2 ASN B 45 -25.395 12.161 -17.800 1.00 0.80 N
+ATOM 344 N THR B 46 -22.836 9.244 -19.670 1.00 0.83 N
+ATOM 345 CA THR B 46 -22.511 7.841 -19.469 1.00 0.83 C
+ATOM 346 C THR B 46 -22.755 7.469 -18.037 1.00 0.83 C
+ATOM 347 O THR B 46 -22.490 8.226 -17.108 1.00 0.83 O
+ATOM 348 CB THR B 46 -21.063 7.507 -19.772 1.00 0.83 C
+ATOM 349 OG1 THR B 46 -20.844 7.764 -21.138 1.00 0.83 O
+ATOM 350 CG2 THR B 46 -20.730 6.016 -19.618 1.00 0.83 C
+ATOM 351 N LYS B 47 -23.264 6.257 -17.796 1.00 0.80 N
+ATOM 352 CA LYS B 47 -23.396 5.713 -16.477 1.00 0.80 C
+ATOM 353 C LYS B 47 -22.775 4.337 -16.453 1.00 0.80 C
+ATOM 354 O LYS B 47 -22.599 3.691 -17.483 1.00 0.80 O
+ATOM 355 CB LYS B 47 -24.884 5.619 -16.083 1.00 0.80 C
+ATOM 356 CG LYS B 47 -25.596 6.976 -16.035 1.00 0.80 C
+ATOM 357 CD LYS B 47 -27.123 6.823 -15.929 1.00 0.80 C
+ATOM 358 CE LYS B 47 -27.851 8.135 -15.609 1.00 0.80 C
+ATOM 359 NZ LYS B 47 -27.438 8.602 -14.266 1.00 0.80 N
+ATOM 360 N GLN B 48 -22.392 3.881 -15.249 1.00 0.77 N
+ATOM 361 CA GLN B 48 -21.743 2.607 -15.036 1.00 0.77 C
+ATOM 362 C GLN B 48 -22.384 1.873 -13.888 1.00 0.77 C
+ATOM 363 O GLN B 48 -22.569 2.415 -12.799 1.00 0.77 O
+ATOM 364 CB GLN B 48 -20.250 2.788 -14.692 1.00 0.77 C
+ATOM 365 CG GLN B 48 -19.479 3.399 -15.871 1.00 0.77 C
+ATOM 366 CD GLN B 48 -18.026 3.610 -15.490 1.00 0.77 C
+ATOM 367 OE1 GLN B 48 -17.543 3.250 -14.417 1.00 0.77 O
+ATOM 368 NE2 GLN B 48 -17.264 4.222 -16.420 1.00 0.77 N
+ATOM 369 N GLN B 49 -22.720 0.596 -14.109 1.00 0.76 N
+ATOM 370 CA GLN B 49 -23.202 -0.283 -13.075 1.00 0.76 C
+ATOM 371 C GLN B 49 -22.210 -1.424 -12.938 1.00 0.76 C
+ATOM 372 O GLN B 49 -21.782 -2.027 -13.918 1.00 0.76 O
+ATOM 373 CB GLN B 49 -24.636 -0.755 -13.402 1.00 0.76 C
+ATOM 374 CG GLN B 49 -25.254 -1.637 -12.301 1.00 0.76 C
+ATOM 375 CD GLN B 49 -26.730 -1.922 -12.573 1.00 0.76 C
+ATOM 376 OE1 GLN B 49 -27.204 -1.947 -13.711 1.00 0.76 O
+ATOM 377 NE2 GLN B 49 -27.486 -2.190 -11.487 1.00 0.76 N
+ATOM 378 N VAL B 50 -21.761 -1.704 -11.699 1.00 0.75 N
+ATOM 379 CA VAL B 50 -20.599 -2.538 -11.432 1.00 0.75 C
+ATOM 380 C VAL B 50 -21.005 -3.908 -10.922 1.00 0.75 C
+ATOM 381 O VAL B 50 -21.924 -4.071 -10.119 1.00 0.75 O
+ATOM 382 CB VAL B 50 -19.647 -1.876 -10.432 1.00 0.75 C
+ATOM 383 CG1 VAL B 50 -18.403 -2.759 -10.173 1.00 0.75 C
+ATOM 384 CG2 VAL B 50 -19.207 -0.512 -11.007 1.00 0.75 C
+ATOM 385 N VAL B 51 -20.312 -4.950 -11.410 1.00 0.53 N
+ATOM 386 CA VAL B 51 -20.373 -6.294 -10.893 1.00 0.53 C
+ATOM 387 C VAL B 51 -18.983 -6.870 -11.173 1.00 0.53 C
+ATOM 388 O VAL B 51 -17.970 -6.191 -11.043 1.00 0.53 O
+ATOM 389 CB VAL B 51 -21.555 -6.999 -11.587 1.00 0.53 C
+ATOM 390 CG1 VAL B 51 -21.421 -6.865 -13.112 1.00 0.53 C
+ATOM 391 CG2 VAL B 51 -21.950 -8.432 -11.167 1.00 0.53 C
+ATOM 392 N SER B 52 -18.903 -8.143 -11.577 1.00 0.58 N
+ATOM 393 CA SER B 52 -17.777 -8.828 -12.180 1.00 0.58 C
+ATOM 394 C SER B 52 -17.712 -8.481 -13.650 1.00 0.58 C
+ATOM 395 O SER B 52 -18.244 -9.218 -14.469 1.00 0.58 O
+ATOM 396 CB SER B 52 -17.969 -10.374 -12.142 1.00 0.58 C
+ATOM 397 OG SER B 52 -18.319 -10.859 -10.853 1.00 0.58 O
+ATOM 398 N GLY B 53 -17.085 -7.357 -14.028 1.00 0.78 N
+ATOM 399 CA GLY B 53 -17.353 -6.613 -15.255 1.00 0.78 C
+ATOM 400 C GLY B 53 -18.228 -5.418 -14.958 1.00 0.78 C
+ATOM 401 O GLY B 53 -18.662 -5.203 -13.829 1.00 0.78 O
+ATOM 402 N THR B 54 -18.495 -4.583 -15.969 1.00 0.79 N
+ATOM 403 CA THR B 54 -19.213 -3.321 -15.837 1.00 0.79 C
+ATOM 404 C THR B 54 -20.292 -3.258 -16.913 1.00 0.79 C
+ATOM 405 O THR B 54 -20.138 -3.773 -18.018 1.00 0.79 O
+ATOM 406 CB THR B 54 -18.295 -2.085 -15.941 1.00 0.79 C
+ATOM 407 OG1 THR B 54 -17.500 -2.164 -17.109 1.00 0.79 O
+ATOM 408 CG2 THR B 54 -17.280 -2.056 -14.788 1.00 0.79 C
+ATOM 409 N ILE B 55 -21.451 -2.643 -16.588 1.00 0.84 N
+ATOM 410 CA ILE B 55 -22.561 -2.369 -17.496 1.00 0.84 C
+ATOM 411 C ILE B 55 -22.523 -0.886 -17.756 1.00 0.84 C
+ATOM 412 O ILE B 55 -22.701 -0.080 -16.845 1.00 0.84 O
+ATOM 413 CB ILE B 55 -23.942 -2.716 -16.914 1.00 0.84 C
+ATOM 414 CG1 ILE B 55 -24.004 -4.229 -16.647 1.00 0.84 C
+ATOM 415 CG2 ILE B 55 -25.098 -2.301 -17.857 1.00 0.84 C
+ATOM 416 CD1 ILE B 55 -25.302 -4.758 -16.032 1.00 0.84 C
+ATOM 417 N TYR B 56 -22.277 -0.487 -19.012 1.00 0.86 N
+ATOM 418 CA TYR B 56 -22.255 0.896 -19.422 1.00 0.86 C
+ATOM 419 C TYR B 56 -23.595 1.236 -20.027 1.00 0.86 C
+ATOM 420 O TYR B 56 -24.075 0.545 -20.921 1.00 0.86 O
+ATOM 421 CB TYR B 56 -21.183 1.183 -20.505 1.00 0.86 C
+ATOM 422 CG TYR B 56 -19.802 1.002 -19.961 1.00 0.86 C
+ATOM 423 CD1 TYR B 56 -19.181 -0.257 -19.971 1.00 0.86 C
+ATOM 424 CD2 TYR B 56 -19.090 2.111 -19.479 1.00 0.86 C
+ATOM 425 CE1 TYR B 56 -17.883 -0.406 -19.468 1.00 0.86 C
+ATOM 426 CE2 TYR B 56 -17.809 1.949 -18.945 1.00 0.86 C
+ATOM 427 CZ TYR B 56 -17.247 0.682 -18.866 1.00 0.86 C
+ATOM 428 OH TYR B 56 -16.077 0.506 -18.122 1.00 0.86 O
+ATOM 429 N ILE B 57 -24.201 2.327 -19.537 1.00 0.88 N
+ATOM 430 CA ILE B 57 -25.415 2.930 -20.051 1.00 0.88 C
+ATOM 431 C ILE B 57 -24.885 4.214 -20.685 1.00 0.88 C
+ATOM 432 O ILE B 57 -24.357 5.075 -19.986 1.00 0.88 O
+ATOM 433 CB ILE B 57 -26.397 3.157 -18.899 1.00 0.88 C
+ATOM 434 CG1 ILE B 57 -26.840 1.829 -18.241 1.00 0.88 C
+ATOM 435 CG2 ILE B 57 -27.641 3.935 -19.357 1.00 0.88 C
+ATOM 436 CD1 ILE B 57 -27.798 2.032 -17.054 1.00 0.88 C
+ATOM 437 N ILE B 58 -24.898 4.316 -22.028 1.00 0.88 N
+ATOM 438 CA ILE B 58 -24.211 5.334 -22.822 1.00 0.88 C
+ATOM 439 C ILE B 58 -25.200 6.076 -23.675 1.00 0.88 C
+ATOM 440 O ILE B 58 -25.829 5.510 -24.568 1.00 0.88 O
+ATOM 441 CB ILE B 58 -23.182 4.770 -23.820 1.00 0.88 C
+ATOM 442 CG1 ILE B 58 -21.998 4.136 -23.065 1.00 0.88 C
+ATOM 443 CG2 ILE B 58 -22.678 5.871 -24.804 1.00 0.88 C
+ATOM 444 CD1 ILE B 58 -21.026 3.375 -23.980 1.00 0.88 C
+ATOM 445 N THR B 59 -25.263 7.406 -23.512 1.00 0.87 N
+ATOM 446 CA THR B 59 -26.125 8.245 -24.312 1.00 0.87 C
+ATOM 447 C THR B 59 -25.234 8.886 -25.346 1.00 0.87 C
+ATOM 448 O THR B 59 -24.332 9.648 -25.005 1.00 0.87 O
+ATOM 449 CB THR B 59 -26.782 9.362 -23.511 1.00 0.87 C
+ATOM 450 OG1 THR B 59 -27.394 8.846 -22.345 1.00 0.87 O
+ATOM 451 CG2 THR B 59 -27.864 10.057 -24.345 1.00 0.87 C
+ATOM 452 N LEU B 60 -25.420 8.597 -26.647 1.00 0.87 N
+ATOM 453 CA LEU B 60 -24.515 9.062 -27.684 1.00 0.87 C
+ATOM 454 C LEU B 60 -25.261 9.761 -28.792 1.00 0.87 C
+ATOM 455 O LEU B 60 -26.453 9.553 -29.003 1.00 0.87 O
+ATOM 456 CB LEU B 60 -23.604 7.919 -28.238 1.00 0.87 C
+ATOM 457 CG LEU B 60 -24.316 6.650 -28.789 1.00 0.87 C
+ATOM 458 CD1 LEU B 60 -24.720 6.749 -30.275 1.00 0.87 C
+ATOM 459 CD2 LEU B 60 -23.441 5.396 -28.596 1.00 0.87 C
+ATOM 460 N GLU B 61 -24.549 10.641 -29.519 1.00 0.82 N
+ATOM 461 CA GLU B 61 -25.057 11.311 -30.692 1.00 0.82 C
+ATOM 462 C GLU B 61 -24.497 10.598 -31.908 1.00 0.82 C
+ATOM 463 O GLU B 61 -23.325 10.211 -31.952 1.00 0.82 O
+ATOM 464 CB GLU B 61 -24.673 12.812 -30.684 1.00 0.82 C
+ATOM 465 CG GLU B 61 -25.287 13.682 -31.816 1.00 0.82 C
+ATOM 466 CD GLU B 61 -24.900 15.151 -31.649 1.00 0.82 C
+ATOM 467 OE1 GLU B 61 -23.919 15.425 -30.916 1.00 0.82 O
+ATOM 468 OE2 GLU B 61 -25.565 16.030 -32.250 1.00 0.82 O
+ATOM 469 N ALA B 62 -25.349 10.376 -32.921 1.00 0.88 N
+ATOM 470 CA ALA B 62 -24.947 9.770 -34.160 1.00 0.88 C
+ATOM 471 C ALA B 62 -25.713 10.415 -35.297 1.00 0.88 C
+ATOM 472 O ALA B 62 -26.850 10.856 -35.152 1.00 0.88 O
+ATOM 473 CB ALA B 62 -25.189 8.239 -34.153 1.00 0.88 C
+ATOM 474 N VAL B 63 -25.059 10.493 -36.465 1.00 0.83 N
+ATOM 475 CA VAL B 63 -25.587 10.990 -37.713 1.00 0.83 C
+ATOM 476 C VAL B 63 -26.303 9.856 -38.434 1.00 0.83 C
+ATOM 477 O VAL B 63 -25.691 8.836 -38.740 1.00 0.83 O
+ATOM 478 CB VAL B 63 -24.448 11.541 -38.578 1.00 0.83 C
+ATOM 479 CG1 VAL B 63 -24.937 11.816 -40.009 1.00 0.83 C
+ATOM 480 CG2 VAL B 63 -23.943 12.854 -37.955 1.00 0.83 C
+ATOM 481 N ASP B 64 -27.609 10.020 -38.741 1.00 0.79 N
+ATOM 482 CA ASP B 64 -28.391 9.131 -39.572 1.00 0.79 C
+ATOM 483 C ASP B 64 -28.796 9.956 -40.796 1.00 0.79 C
+ATOM 484 O ASP B 64 -29.631 10.856 -40.710 1.00 0.79 O
+ATOM 485 CB ASP B 64 -29.627 8.714 -38.718 1.00 0.79 C
+ATOM 486 CG ASP B 64 -30.563 7.708 -39.354 1.00 0.79 C
+ATOM 487 OD1 ASP B 64 -30.157 7.028 -40.324 1.00 0.79 O
+ATOM 488 OD2 ASP B 64 -31.735 7.664 -38.858 1.00 0.79 O
+ATOM 489 N GLY B 65 -28.161 9.726 -41.974 1.00 0.72 N
+ATOM 490 CA GLY B 65 -28.443 10.471 -43.213 1.00 0.72 C
+ATOM 491 C GLY B 65 -28.252 11.975 -43.147 1.00 0.72 C
+ATOM 492 O GLY B 65 -28.961 12.741 -43.794 1.00 0.72 O
+ATOM 493 N GLY B 66 -27.306 12.430 -42.307 1.00 0.76 N
+ATOM 494 CA GLY B 66 -27.021 13.834 -42.014 1.00 0.76 C
+ATOM 495 C GLY B 66 -27.763 14.339 -40.803 1.00 0.76 C
+ATOM 496 O GLY B 66 -27.409 15.369 -40.237 1.00 0.76 O
+ATOM 497 N LYS B 67 -28.783 13.608 -40.316 1.00 0.75 N
+ATOM 498 CA LYS B 67 -29.553 14.029 -39.163 1.00 0.75 C
+ATOM 499 C LYS B 67 -28.919 13.515 -37.891 1.00 0.75 C
+ATOM 500 O LYS B 67 -28.873 12.312 -37.649 1.00 0.75 O
+ATOM 501 CB LYS B 67 -31.010 13.506 -39.220 1.00 0.75 C
+ATOM 502 CG LYS B 67 -31.799 14.098 -40.394 1.00 0.75 C
+ATOM 503 CD LYS B 67 -33.242 13.567 -40.461 1.00 0.75 C
+ATOM 504 CE LYS B 67 -34.049 14.184 -41.614 1.00 0.75 C
+ATOM 505 NZ LYS B 67 -35.427 13.635 -41.669 1.00 0.75 N
+ATOM 506 N LYS B 68 -28.424 14.429 -37.036 1.00 0.79 N
+ATOM 507 CA LYS B 68 -27.914 14.114 -35.719 1.00 0.79 C
+ATOM 508 C LYS B 68 -29.033 13.721 -34.768 1.00 0.79 C
+ATOM 509 O LYS B 68 -29.997 14.461 -34.579 1.00 0.79 O
+ATOM 510 CB LYS B 68 -27.140 15.324 -35.151 1.00 0.79 C
+ATOM 511 CG LYS B 68 -25.788 15.536 -35.851 1.00 0.79 C
+ATOM 512 CD LYS B 68 -25.125 16.870 -35.478 1.00 0.79 C
+ATOM 513 CE LYS B 68 -23.626 16.892 -35.798 1.00 0.79 C
+ATOM 514 NZ LYS B 68 -23.056 18.187 -35.385 1.00 0.79 N
+ATOM 515 N LYS B 69 -28.944 12.518 -34.175 1.00 0.80 N
+ATOM 516 CA LYS B 69 -29.951 12.007 -33.275 1.00 0.80 C
+ATOM 517 C LYS B 69 -29.288 11.373 -32.075 1.00 0.80 C
+ATOM 518 O LYS B 69 -28.131 10.957 -32.115 1.00 0.80 O
+ATOM 519 CB LYS B 69 -30.824 10.930 -33.967 1.00 0.80 C
+ATOM 520 CG LYS B 69 -31.589 11.453 -35.193 1.00 0.80 C
+ATOM 521 CD LYS B 69 -32.337 10.327 -35.917 1.00 0.80 C
+ATOM 522 CE LYS B 69 -33.018 10.775 -37.207 1.00 0.80 C
+ATOM 523 NZ LYS B 69 -33.611 9.597 -37.880 1.00 0.80 N
+ATOM 524 N VAL B 70 -30.048 11.293 -30.967 1.00 0.85 N
+ATOM 525 CA VAL B 70 -29.620 10.734 -29.706 1.00 0.85 C
+ATOM 526 C VAL B 70 -30.017 9.272 -29.684 1.00 0.85 C
+ATOM 527 O VAL B 70 -31.107 8.902 -30.116 1.00 0.85 O
+ATOM 528 CB VAL B 70 -30.245 11.474 -28.520 1.00 0.85 C
+ATOM 529 CG1 VAL B 70 -29.801 10.838 -27.187 1.00 0.85 C
+ATOM 530 CG2 VAL B 70 -29.785 12.945 -28.563 1.00 0.85 C
+ATOM 531 N TYR B 71 -29.124 8.401 -29.183 1.00 0.84 N
+ATOM 532 CA TYR B 71 -29.412 7.003 -28.983 1.00 0.84 C
+ATOM 533 C TYR B 71 -28.880 6.637 -27.622 1.00 0.84 C
+ATOM 534 O TYR B 71 -27.952 7.264 -27.114 1.00 0.84 O
+ATOM 535 CB TYR B 71 -28.705 6.068 -30.007 1.00 0.84 C
+ATOM 536 CG TYR B 71 -29.116 6.396 -31.414 1.00 0.84 C
+ATOM 537 CD1 TYR B 71 -28.487 7.431 -32.126 1.00 0.84 C
+ATOM 538 CD2 TYR B 71 -30.164 5.693 -32.026 1.00 0.84 C
+ATOM 539 CE1 TYR B 71 -28.931 7.783 -33.408 1.00 0.84 C
+ATOM 540 CE2 TYR B 71 -30.594 6.029 -33.318 1.00 0.84 C
+ATOM 541 CZ TYR B 71 -29.986 7.087 -34.002 1.00 0.84 C
+ATOM 542 OH TYR B 71 -30.434 7.483 -35.279 1.00 0.84 O
+ATOM 543 N GLU B 72 -29.473 5.585 -27.046 1.00 0.84 N
+ATOM 544 CA GLU B 72 -29.154 4.986 -25.778 1.00 0.84 C
+ATOM 545 C GLU B 72 -28.607 3.598 -26.052 1.00 0.84 C
+ATOM 546 O GLU B 72 -29.249 2.777 -26.710 1.00 0.84 O
+ATOM 547 CB GLU B 72 -30.436 4.906 -24.921 1.00 0.84 C
+ATOM 548 CG GLU B 72 -30.290 4.127 -23.608 1.00 0.84 C
+ATOM 549 CD GLU B 72 -29.177 4.768 -22.808 1.00 0.84 C
+ATOM 550 OE1 GLU B 72 -29.356 5.925 -22.357 1.00 0.84 O
+ATOM 551 OE2 GLU B 72 -28.150 4.116 -22.538 1.00 0.84 O
+ATOM 552 N ALA B 73 -27.366 3.341 -25.595 1.00 0.93 N
+ATOM 553 CA ALA B 73 -26.627 2.121 -25.822 1.00 0.93 C
+ATOM 554 C ALA B 73 -26.266 1.457 -24.513 1.00 0.93 C
+ATOM 555 O ALA B 73 -25.682 2.056 -23.615 1.00 0.93 O
+ATOM 556 CB ALA B 73 -25.297 2.381 -26.572 1.00 0.93 C
+ATOM 557 N LYS B 74 -26.549 0.150 -24.404 1.00 0.87 N
+ATOM 558 CA LYS B 74 -26.228 -0.607 -23.222 1.00 0.87 C
+ATOM 559 C LYS B 74 -25.182 -1.643 -23.568 1.00 0.87 C
+ATOM 560 O LYS B 74 -25.401 -2.530 -24.395 1.00 0.87 O
+ATOM 561 CB LYS B 74 -27.492 -1.279 -22.662 1.00 0.87 C
+ATOM 562 CG LYS B 74 -27.246 -2.080 -21.378 1.00 0.87 C
+ATOM 563 CD LYS B 74 -28.556 -2.665 -20.842 1.00 0.87 C
+ATOM 564 CE LYS B 74 -28.361 -3.506 -19.584 1.00 0.87 C
+ATOM 565 NZ LYS B 74 -29.679 -3.997 -19.142 1.00 0.87 N
+ATOM 566 N VAL B 75 -23.991 -1.537 -22.948 1.00 0.90 N
+ATOM 567 CA VAL B 75 -22.845 -2.356 -23.299 1.00 0.90 C
+ATOM 568 C VAL B 75 -22.325 -3.040 -22.056 1.00 0.90 C
+ATOM 569 O VAL B 75 -22.127 -2.424 -21.012 1.00 0.90 O
+ATOM 570 CB VAL B 75 -21.716 -1.567 -23.971 1.00 0.90 C
+ATOM 571 CG1 VAL B 75 -20.659 -2.535 -24.556 1.00 0.90 C
+ATOM 572 CG2 VAL B 75 -22.300 -0.685 -25.099 1.00 0.90 C
+ATOM 573 N TRP B 76 -22.110 -4.359 -22.139 1.00 0.82 N
+ATOM 574 CA TRP B 76 -21.540 -5.146 -21.082 1.00 0.82 C
+ATOM 575 C TRP B 76 -20.092 -5.397 -21.414 1.00 0.82 C
+ATOM 576 O TRP B 76 -19.773 -5.774 -22.539 1.00 0.82 O
+ATOM 577 CB TRP B 76 -22.327 -6.480 -21.001 1.00 0.82 C
+ATOM 578 CG TRP B 76 -21.661 -7.621 -20.235 1.00 0.82 C
+ATOM 579 CD1 TRP B 76 -21.210 -8.845 -20.661 1.00 0.82 C
+ATOM 580 CD2 TRP B 76 -21.407 -7.556 -18.835 1.00 0.82 C
+ATOM 581 NE1 TRP B 76 -20.752 -9.567 -19.580 1.00 0.82 N
+ATOM 582 CE2 TRP B 76 -20.896 -8.817 -18.450 1.00 0.82 C
+ATOM 583 CE3 TRP B 76 -21.583 -6.556 -17.896 1.00 0.82 C
+ATOM 584 CZ2 TRP B 76 -20.642 -9.093 -17.134 1.00 0.82 C
+ATOM 585 CZ3 TRP B 76 -21.333 -6.829 -16.556 1.00 0.82 C
+ATOM 586 CH2 TRP B 76 -20.903 -8.108 -16.182 1.00 0.82 C
+ATOM 587 N GLU B 77 -19.194 -5.190 -20.436 1.00 0.77 N
+ATOM 588 CA GLU B 77 -17.804 -5.498 -20.597 1.00 0.77 C
+ATOM 589 C GLU B 77 -17.284 -6.262 -19.398 1.00 0.77 C
+ATOM 590 O GLU B 77 -17.367 -5.813 -18.259 1.00 0.77 O
+ATOM 591 CB GLU B 77 -17.010 -4.205 -20.754 1.00 0.77 C
+ATOM 592 CG GLU B 77 -15.531 -4.488 -21.050 1.00 0.77 C
+ATOM 593 CD GLU B 77 -14.781 -3.209 -21.341 1.00 0.77 C
+ATOM 594 OE1 GLU B 77 -13.561 -3.352 -21.595 1.00 0.77 O
+ATOM 595 OE2 GLU B 77 -15.421 -2.131 -21.334 1.00 0.77 O
+ATOM 596 N LYS B 78 -16.706 -7.461 -19.612 1.00 0.75 N
+ATOM 597 CA LYS B 78 -16.062 -8.193 -18.536 1.00 0.75 C
+ATOM 598 C LYS B 78 -14.655 -8.587 -18.986 1.00 0.75 C
+ATOM 599 O LYS B 78 -14.510 -9.633 -19.627 1.00 0.75 O
+ATOM 600 CB LYS B 78 -16.899 -9.439 -18.127 1.00 0.75 C
+ATOM 601 CG LYS B 78 -16.371 -10.203 -16.900 1.00 0.75 C
+ATOM 602 CD LYS B 78 -17.288 -11.390 -16.544 1.00 0.75 C
+ATOM 603 CE LYS B 78 -16.798 -12.186 -15.328 1.00 0.75 C
+ATOM 604 NZ LYS B 78 -17.744 -13.264 -14.947 1.00 0.75 N
+ATOM 605 N PRO B 79 -13.580 -7.829 -18.675 1.00 0.68 N
+ATOM 606 CA PRO B 79 -12.279 -8.021 -19.332 1.00 0.68 C
+ATOM 607 C PRO B 79 -11.638 -9.355 -19.018 1.00 0.68 C
+ATOM 608 O PRO B 79 -10.940 -9.911 -19.860 1.00 0.68 O
+ATOM 609 CB PRO B 79 -11.413 -6.849 -18.838 1.00 0.68 C
+ATOM 610 CG PRO B 79 -12.418 -5.730 -18.555 1.00 0.68 C
+ATOM 611 CD PRO B 79 -13.683 -6.471 -18.109 1.00 0.68 C
+ATOM 612 N TRP B 80 -11.905 -9.899 -17.815 1.00 0.47 N
+ATOM 613 CA TRP B 80 -11.415 -11.186 -17.332 1.00 0.47 C
+ATOM 614 C TRP B 80 -11.837 -12.363 -18.197 1.00 0.47 C
+ATOM 615 O TRP B 80 -11.151 -13.381 -18.248 1.00 0.47 O
+ATOM 616 CB TRP B 80 -11.857 -11.477 -15.869 1.00 0.47 C
+ATOM 617 CG TRP B 80 -11.191 -10.581 -14.841 1.00 0.47 C
+ATOM 618 CD1 TRP B 80 -11.709 -9.556 -14.098 1.00 0.47 C
+ATOM 619 CD2 TRP B 80 -9.810 -10.708 -14.456 1.00 0.47 C
+ATOM 620 NE1 TRP B 80 -10.739 -9.033 -13.270 1.00 0.47 N
+ATOM 621 CE2 TRP B 80 -9.568 -9.728 -13.469 1.00 0.47 C
+ATOM 622 CE3 TRP B 80 -8.797 -11.572 -14.873 1.00 0.47 C
+ATOM 623 CZ2 TRP B 80 -8.317 -9.604 -12.881 1.00 0.47 C
+ATOM 624 CZ3 TRP B 80 -7.532 -11.440 -14.282 1.00 0.47 C
+ATOM 625 CH2 TRP B 80 -7.295 -10.472 -13.295 1.00 0.47 C
+ATOM 626 N MET B 81 -12.986 -12.245 -18.891 1.00 0.49 N
+ATOM 627 CA MET B 81 -13.483 -13.264 -19.789 1.00 0.49 C
+ATOM 628 C MET B 81 -13.246 -12.900 -21.250 1.00 0.49 C
+ATOM 629 O MET B 81 -13.580 -13.689 -22.130 1.00 0.49 O
+ATOM 630 CB MET B 81 -15.011 -13.449 -19.585 1.00 0.49 C
+ATOM 631 CG MET B 81 -15.404 -13.978 -18.192 1.00 0.49 C
+ATOM 632 SD MET B 81 -14.678 -15.575 -17.715 1.00 0.49 S
+ATOM 633 CE MET B 81 -15.525 -16.585 -18.964 1.00 0.49 C
+ATOM 634 N ASN B 82 -12.668 -11.713 -21.558 1.00 0.61 N
+ATOM 635 CA ASN B 82 -12.530 -11.166 -22.907 1.00 0.61 C
+ATOM 636 C ASN B 82 -13.864 -10.841 -23.582 1.00 0.61 C
+ATOM 637 O ASN B 82 -14.025 -11.007 -24.789 1.00 0.61 O
+ATOM 638 CB ASN B 82 -11.657 -12.049 -23.849 1.00 0.61 C
+ATOM 639 CG ASN B 82 -10.283 -12.219 -23.231 1.00 0.61 C
+ATOM 640 OD1 ASN B 82 -9.622 -11.238 -22.889 1.00 0.61 O
+ATOM 641 ND2 ASN B 82 -9.803 -13.475 -23.104 1.00 0.61 N
+ATOM 642 N PHE B 83 -14.858 -10.339 -22.818 1.00 0.72 N
+ATOM 643 CA PHE B 83 -16.236 -10.277 -23.279 1.00 0.72 C
+ATOM 644 C PHE B 83 -16.709 -8.856 -23.378 1.00 0.72 C
+ATOM 645 O PHE B 83 -16.553 -8.057 -22.460 1.00 0.72 O
+ATOM 646 CB PHE B 83 -17.215 -11.049 -22.340 1.00 0.72 C
+ATOM 647 CG PHE B 83 -17.157 -12.560 -22.471 1.00 0.72 C
+ATOM 648 CD1 PHE B 83 -16.489 -13.244 -23.507 1.00 0.72 C
+ATOM 649 CD2 PHE B 83 -17.835 -13.331 -21.509 1.00 0.72 C
+ATOM 650 CE1 PHE B 83 -16.425 -14.642 -23.528 1.00 0.72 C
+ATOM 651 CE2 PHE B 83 -17.801 -14.732 -21.543 1.00 0.72 C
+ATOM 652 CZ PHE B 83 -17.075 -15.386 -22.542 1.00 0.72 C
+ATOM 653 N LYS B 84 -17.325 -8.527 -24.526 1.00 0.78 N
+ATOM 654 CA LYS B 84 -17.854 -7.226 -24.775 1.00 0.78 C
+ATOM 655 C LYS B 84 -19.113 -7.462 -25.569 1.00 0.78 C
+ATOM 656 O LYS B 84 -19.084 -8.189 -26.555 1.00 0.78 O
+ATOM 657 CB LYS B 84 -16.836 -6.388 -25.576 1.00 0.78 C
+ATOM 658 CG LYS B 84 -16.861 -4.908 -25.192 1.00 0.78 C
+ATOM 659 CD LYS B 84 -16.393 -4.013 -26.342 1.00 0.78 C
+ATOM 660 CE LYS B 84 -15.052 -4.408 -26.958 1.00 0.78 C
+ATOM 661 NZ LYS B 84 -14.735 -3.440 -28.025 1.00 0.78 N
+ATOM 662 N GLU B 85 -20.259 -6.916 -25.142 1.00 0.82 N
+ATOM 663 CA GLU B 85 -21.496 -7.199 -25.829 1.00 0.82 C
+ATOM 664 C GLU B 85 -22.404 -5.990 -25.822 1.00 0.82 C
+ATOM 665 O GLU B 85 -22.691 -5.402 -24.781 1.00 0.82 O
+ATOM 666 CB GLU B 85 -22.191 -8.391 -25.139 1.00 0.82 C
+ATOM 667 CG GLU B 85 -23.421 -8.955 -25.883 1.00 0.82 C
+ATOM 668 CD GLU B 85 -24.053 -10.089 -25.083 1.00 0.82 C
+ATOM 669 OE1 GLU B 85 -24.248 -9.898 -23.851 1.00 0.82 O
+ATOM 670 OE2 GLU B 85 -24.374 -11.126 -25.714 1.00 0.82 O
+ATOM 671 N LEU B 86 -22.901 -5.586 -27.012 1.00 0.89 N
+ATOM 672 CA LEU B 86 -23.968 -4.612 -27.128 1.00 0.89 C
+ATOM 673 C LEU B 86 -25.289 -5.316 -26.868 1.00 0.89 C
+ATOM 674 O LEU B 86 -25.766 -6.078 -27.716 1.00 0.89 O
+ATOM 675 CB LEU B 86 -24.002 -3.991 -28.550 1.00 0.89 C
+ATOM 676 CG LEU B 86 -25.198 -3.048 -28.828 1.00 0.89 C
+ATOM 677 CD1 LEU B 86 -25.113 -1.769 -27.977 1.00 0.89 C
+ATOM 678 CD2 LEU B 86 -25.268 -2.728 -30.330 1.00 0.89 C
+ATOM 679 N GLN B 87 -25.877 -5.067 -25.677 1.00 0.82 N
+ATOM 680 CA GLN B 87 -27.100 -5.683 -25.205 1.00 0.82 C
+ATOM 681 C GLN B 87 -28.331 -4.983 -25.751 1.00 0.82 C
+ATOM 682 O GLN B 87 -29.262 -5.631 -26.222 1.00 0.82 O
+ATOM 683 CB GLN B 87 -27.118 -5.762 -23.654 1.00 0.82 C
+ATOM 684 CG GLN B 87 -25.970 -6.660 -23.124 1.00 0.82 C
+ATOM 685 CD GLN B 87 -26.163 -7.091 -21.670 1.00 0.82 C
+ATOM 686 OE1 GLN B 87 -26.958 -6.536 -20.904 1.00 0.82 O
+ATOM 687 NE2 GLN B 87 -25.403 -8.138 -21.272 1.00 0.82 N
+ATOM 688 N GLU B 88 -28.346 -3.636 -25.759 1.00 0.82 N
+ATOM 689 CA GLU B 88 -29.501 -2.871 -26.186 1.00 0.82 C
+ATOM 690 C GLU B 88 -29.005 -1.642 -26.909 1.00 0.82 C
+ATOM 691 O GLU B 88 -27.966 -1.075 -26.571 1.00 0.82 O
+ATOM 692 CB GLU B 88 -30.442 -2.437 -25.018 1.00 0.82 C
+ATOM 693 CG GLU B 88 -31.143 -3.620 -24.292 1.00 0.82 C
+ATOM 694 CD GLU B 88 -31.996 -3.199 -23.095 1.00 0.82 C
+ATOM 695 OE1 GLU B 88 -32.310 -1.990 -22.969 1.00 0.82 O
+ATOM 696 OE2 GLU B 88 -32.291 -4.092 -22.254 1.00 0.82 O
+ATOM 697 N PHE B 89 -29.734 -1.230 -27.962 1.00 0.84 N
+ATOM 698 CA PHE B 89 -29.470 -0.015 -28.688 1.00 0.84 C
+ATOM 699 C PHE B 89 -30.830 0.532 -29.095 1.00 0.84 C
+ATOM 700 O PHE B 89 -31.587 -0.113 -29.819 1.00 0.84 O
+ATOM 701 CB PHE B 89 -28.552 -0.312 -29.909 1.00 0.84 C
+ATOM 702 CG PHE B 89 -27.979 0.943 -30.512 1.00 0.84 C
+ATOM 703 CD1 PHE B 89 -28.698 1.661 -31.479 1.00 0.84 C
+ATOM 704 CD2 PHE B 89 -26.704 1.402 -30.140 1.00 0.84 C
+ATOM 705 CE1 PHE B 89 -28.155 2.808 -32.069 1.00 0.84 C
+ATOM 706 CE2 PHE B 89 -26.152 2.546 -30.733 1.00 0.84 C
+ATOM 707 CZ PHE B 89 -26.880 3.251 -31.700 1.00 0.84 C
+ATOM 708 N LYS B 90 -31.203 1.726 -28.609 1.00 0.78 N
+ATOM 709 CA LYS B 90 -32.479 2.332 -28.915 1.00 0.78 C
+ATOM 710 C LYS B 90 -32.265 3.804 -29.169 1.00 0.78 C
+ATOM 711 O LYS B 90 -31.329 4.410 -28.666 1.00 0.78 O
+ATOM 712 CB LYS B 90 -33.475 2.151 -27.733 1.00 0.78 C
+ATOM 713 CG LYS B 90 -34.053 0.724 -27.628 1.00 0.78 C
+ATOM 714 CD LYS B 90 -34.862 0.505 -26.330 1.00 0.78 C
+ATOM 715 CE LYS B 90 -35.955 -0.570 -26.393 1.00 0.78 C
+ATOM 716 NZ LYS B 90 -37.043 -0.073 -27.262 1.00 0.78 N
+ATOM 717 N LEU B 91 -33.152 4.401 -29.988 1.00 0.78 N
+ATOM 718 CA LEU B 91 -33.320 5.832 -30.180 1.00 0.78 C
+ATOM 719 C LEU B 91 -33.957 6.472 -28.954 1.00 0.78 C
+ATOM 720 O LEU B 91 -34.427 5.759 -28.065 1.00 0.78 O
+ATOM 721 CB LEU B 91 -34.184 6.114 -31.444 1.00 0.78 C
+ATOM 722 CG LEU B 91 -35.650 5.593 -31.411 1.00 0.78 C
+ATOM 723 CD1 LEU B 91 -36.662 6.478 -30.648 1.00 0.78 C
+ATOM 724 CD2 LEU B 91 -36.163 5.419 -32.848 1.00 0.78 C
+ATOM 725 N ILE B 92 -33.996 7.813 -28.908 1.00 0.70 N
+ATOM 726 CA ILE B 92 -34.583 8.647 -27.881 1.00 0.70 C
+ATOM 727 C ILE B 92 -35.547 9.592 -28.645 1.00 0.70 C
+ATOM 728 O ILE B 92 -35.408 9.714 -29.897 1.00 0.70 O
+ATOM 729 CB ILE B 92 -33.475 9.397 -27.128 1.00 0.70 C
+ATOM 730 CG1 ILE B 92 -32.509 8.389 -26.457 1.00 0.70 C
+ATOM 731 CG2 ILE B 92 -34.005 10.380 -26.063 1.00 0.70 C
+ATOM 732 CD1 ILE B 92 -33.174 7.477 -25.418 1.00 0.70 C
+TER 733 ILE B 92
+END
diff --git a/modules/mol/alg/tests/testfiles/cameo_6vlp_target.pdb b/modules/mol/alg/tests/testfiles/cameo_6vlp_target.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..5c9a0e5cd541c9ce64827994df81716c787b3ad5
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/cameo_6vlp_target.pdb
@@ -0,0 +1,1393 @@
+ATOM 1 N GLU A 18 20.833 -9.854 -14.424 1.00 59.73 N
+ATOM 2 CA GLU A 18 19.460 -10.251 -14.147 1.00 54.51 C
+ATOM 3 C GLU A 18 18.618 -9.011 -13.924 1.00 55.20 C
+ATOM 4 O GLU A 18 18.284 -8.294 -14.867 1.00 58.98 O
+ATOM 5 CB GLU A 18 19.377 -11.168 -12.919 1.00 46.65 C
+ATOM 6 N ILE A 19 18.298 -8.746 -12.657 1.00 43.27 N
+ATOM 7 CA ILE A 19 17.388 -7.648 -12.355 1.00 26.93 C
+ATOM 8 C ILE A 19 18.061 -6.296 -12.566 1.00 28.83 C
+ATOM 9 O ILE A 19 17.393 -5.312 -12.909 1.00 26.02 O
+ATOM 10 CB ILE A 19 16.851 -7.787 -10.924 1.00 27.23 C
+ATOM 11 CG1 ILE A 19 16.261 -9.186 -10.733 1.00 44.67 C
+ATOM 12 CG2 ILE A 19 15.778 -6.750 -10.668 1.00 27.80 C
+ATOM 13 CD1 ILE A 19 15.312 -9.609 -11.839 1.00 49.78 C
+ATOM 14 N GLU A 20 19.379 -6.218 -12.383 1.00 30.57 N
+ATOM 15 CA GLU A 20 20.054 -4.926 -12.518 1.00 24.83 C
+ATOM 16 C GLU A 20 19.851 -4.350 -13.916 1.00 24.47 C
+ATOM 17 O GLU A 20 19.693 -3.135 -14.080 1.00 28.16 O
+ATOM 18 CB GLU A 20 21.540 -5.086 -12.190 1.00 23.68 C
+ATOM 19 CG GLU A 20 22.374 -3.839 -12.440 1.00 27.06 C
+ATOM 20 CD GLU A 20 23.860 -4.079 -12.235 1.00 33.76 C
+ATOM 21 OE1 GLU A 20 24.242 -5.218 -11.907 1.00 39.80 O
+ATOM 22 OE2 GLU A 20 24.657 -3.134 -12.412 1.00 30.60 O
+ATOM 23 N SER A 21 19.816 -5.210 -14.930 1.00 26.20 N
+ATOM 24 CA SER A 21 19.585 -4.744 -16.290 1.00 31.13 C
+ATOM 25 C SER A 21 18.217 -4.089 -16.418 1.00 29.42 C
+ATOM 26 O SER A 21 18.082 -3.041 -17.058 1.00 27.78 O
+ATOM 27 CB SER A 21 19.717 -5.907 -17.268 1.00 40.97 C
+ATOM 28 OG SER A 21 19.166 -7.093 -16.721 1.00 54.65 O
+ATOM 29 N LEU A 22 17.193 -4.690 -15.805 1.00 25.62 N
+ATOM 30 CA LEU A 22 15.856 -4.101 -15.838 1.00 23.64 C
+ATOM 31 C LEU A 22 15.800 -2.806 -15.053 1.00 24.37 C
+ATOM 32 O LEU A 22 15.068 -1.888 -15.433 1.00 22.28 O
+ATOM 33 CB LEU A 22 14.823 -5.092 -15.290 1.00 22.76 C
+ATOM 34 CG LEU A 22 14.638 -6.374 -16.098 1.00 27.22 C
+ATOM 35 CD1 LEU A 22 13.531 -7.229 -15.503 1.00 32.62 C
+ATOM 36 CD2 LEU A 22 14.342 -6.018 -17.555 1.00 32.26 C
+ATOM 37 N ALA A 23 16.571 -2.702 -13.968 1.00 21.11 N
+ATOM 38 CA ALA A 23 16.595 -1.455 -13.207 1.00 22.37 C
+ATOM 39 C ALA A 23 17.275 -0.343 -13.993 1.00 24.22 C
+ATOM 40 O ALA A 23 16.806 0.799 -14.001 1.00 20.82 O
+ATOM 41 CB ALA A 23 17.300 -1.668 -11.869 1.00 22.59 C
+ATOM 42 N ARG A 24 18.392 -0.652 -14.646 1.00 20.63 N
+ATOM 43 CA ARG A 24 19.038 0.349 -15.491 1.00 21.17 C
+ATOM 44 C ARG A 24 18.130 0.760 -16.636 1.00 24.94 C
+ATOM 45 O ARG A 24 18.048 1.943 -16.982 1.00 26.85 O
+ATOM 46 CB ARG A 24 20.357 -0.182 -16.032 1.00 25.42 C
+ATOM 47 CG ARG A 24 21.445 -0.265 -15.002 1.00 23.58 C
+ATOM 48 CD ARG A 24 22.733 -0.767 -15.610 1.00 24.41 C
+ATOM 49 NE ARG A 24 23.702 -1.017 -14.547 1.00 29.44 N
+ATOM 50 CZ ARG A 24 24.451 -0.073 -13.993 1.00 28.64 C
+ATOM 51 NH1 ARG A 24 24.376 1.178 -14.442 1.00 25.96 N
+ATOM 52 NH2 ARG A 24 25.290 -0.376 -13.008 1.00 28.16 N
+ATOM 53 N TYR A 25 17.447 -0.206 -17.245 1.00 25.76 N
+ATOM 54 CA TYR A 25 16.478 0.142 -18.269 1.00 22.53 C
+ATOM 55 C TYR A 25 15.416 1.078 -17.709 1.00 26.95 C
+ATOM 56 O TYR A 25 15.029 2.057 -18.360 1.00 24.08 O
+ATOM 57 CB TYR A 25 15.856 -1.129 -18.834 1.00 22.06 C
+ATOM 58 CG TYR A 25 14.592 -0.901 -19.604 1.00 24.75 C
+ATOM 59 CD1 TYR A 25 14.612 -0.425 -20.899 1.00 24.48 C
+ATOM 60 CD2 TYR A 25 13.363 -1.183 -19.031 1.00 28.39 C
+ATOM 61 CE1 TYR A 25 13.439 -0.223 -21.602 1.00 27.58 C
+ATOM 62 CE2 TYR A 25 12.197 -0.974 -19.717 1.00 28.38 C
+ATOM 63 CZ TYR A 25 12.234 -0.500 -20.997 1.00 30.63 C
+ATOM 64 OH TYR A 25 11.053 -0.304 -21.669 1.00 33.87 O
+ATOM 65 N ALA A 26 14.922 0.787 -16.504 1.00 23.65 N
+ATOM 66 CA ALA A 26 13.870 1.617 -15.924 1.00 20.18 C
+ATOM 67 C ALA A 26 14.360 3.041 -15.732 1.00 19.45 C
+ATOM 68 O ALA A 26 13.665 4.002 -16.070 1.00 20.64 O
+ATOM 69 CB ALA A 26 13.408 1.041 -14.591 1.00 20.94 C
+ATOM 70 N VAL A 27 15.553 3.190 -15.169 1.00 20.22 N
+ATOM 71 CA VAL A 27 16.111 4.524 -14.972 1.00 18.25 C
+ATOM 72 C VAL A 27 16.329 5.199 -16.316 1.00 23.00 C
+ATOM 73 O VAL A 27 16.022 6.383 -16.487 1.00 25.13 O
+ATOM 74 CB VAL A 27 17.420 4.438 -14.165 1.00 21.46 C
+ATOM 75 CG1 VAL A 27 18.142 5.779 -14.156 1.00 21.93 C
+ATOM 76 CG2 VAL A 27 17.108 3.973 -12.755 1.00 19.52 C
+ATOM 77 N ASP A 28 16.890 4.455 -17.280 1.00 23.32 N
+ATOM 78 CA ASP A 28 17.131 4.998 -18.615 1.00 26.80 C
+ATOM 79 C ASP A 28 15.832 5.497 -19.236 1.00 29.91 C
+ATOM 80 O ASP A 28 15.787 6.601 -19.793 1.00 28.59 O
+ATOM 81 CB ASP A 28 17.771 3.946 -19.535 1.00 29.00 C
+ATOM 82 CG ASP A 28 19.238 3.611 -19.179 1.00 42.46 C
+ATOM 83 OD1 ASP A 28 19.901 4.387 -18.434 1.00 39.80 O
+ATOM 84 OD2 ASP A 28 19.725 2.547 -19.675 1.00 34.53 O
+ATOM 85 N GLU A 29 14.763 4.685 -19.164 1.00 25.68 N
+ATOM 86 CA GLU A 29 13.488 5.083 -19.759 1.00 27.84 C
+ATOM 87 C GLU A 29 12.895 6.273 -19.031 1.00 27.10 C
+ATOM 88 O GLU A 29 12.332 7.179 -19.658 1.00 30.20 O
+ATOM 89 CB GLU A 29 12.489 3.921 -19.738 1.00 30.24 C
+ATOM 90 CG GLU A 29 12.705 2.928 -20.813 1.00 31.70 C
+ATOM 91 CD GLU A 29 12.578 3.536 -22.188 1.00 38.06 C
+ATOM 92 OE1 GLU A 29 11.502 4.081 -22.517 1.00 46.50 O
+ATOM 93 OE2 GLU A 29 13.556 3.485 -22.950 1.00 35.49 O
+ATOM 94 N HIS A 30 13.002 6.277 -17.707 1.00 27.68 N
+ATOM 95 CA HIS A 30 12.527 7.414 -16.936 1.00 24.82 C
+ATOM 96 C HIS A 30 13.292 8.669 -17.324 1.00 21.68 C
+ATOM 97 O HIS A 30 12.690 9.716 -17.588 1.00 29.03 O
+ATOM 98 CB HIS A 30 12.671 7.123 -15.441 1.00 26.72 C
+ATOM 99 CG HIS A 30 12.041 8.158 -14.571 1.00 25.21 C
+ATOM 100 ND1 HIS A 30 10.678 8.373 -14.546 1.00 27.16 N
+ATOM 101 CD2 HIS A 30 12.580 9.054 -13.710 1.00 27.61 C
+ATOM 102 CE1 HIS A 30 10.405 9.352 -13.702 1.00 29.93 C
+ATOM 103 NE2 HIS A 30 11.542 9.781 -13.180 1.00 30.39 N
+ATOM 104 N ASN A 31 14.625 8.566 -17.414 1.00 26.62 N
+ATOM 105 CA ASN A 31 15.438 9.721 -17.794 1.00 25.04 C
+ATOM 106 C ASN A 31 15.076 10.224 -19.183 1.00 32.13 C
+ATOM 107 O ASN A 31 14.958 11.438 -19.400 1.00 33.04 O
+ATOM 108 CB ASN A 31 16.923 9.363 -17.740 1.00 27.98 C
+ATOM 109 CG ASN A 31 17.480 9.373 -16.330 1.00 26.54 C
+ATOM 110 OD1 ASN A 31 16.926 10.011 -15.435 1.00 25.96 O
+ATOM 111 ND2 ASN A 31 18.587 8.666 -16.129 1.00 23.93 N
+ATOM 112 N LYS A 32 14.902 9.304 -20.138 1.00 29.36 N
+ATOM 113 CA LYS A 32 14.544 9.681 -21.501 1.00 37.57 C
+ATOM 114 C LYS A 32 13.199 10.396 -21.554 1.00 29.43 C
+ATOM 115 O LYS A 32 12.995 11.280 -22.399 1.00 34.09 O
+ATOM 116 CB LYS A 32 14.517 8.432 -22.387 1.00 39.28 C
+ATOM 117 CG LYS A 32 15.028 8.642 -23.804 1.00 48.13 C
+ATOM 118 CD LYS A 32 14.440 7.621 -24.780 1.00 47.90 C
+ATOM 119 CE LYS A 32 14.387 6.216 -24.186 1.00 49.12 C
+ATOM 120 NZ LYS A 32 14.613 5.170 -25.231 1.00 53.45 N
+ATOM 121 N LYS A 33 12.280 10.041 -20.657 1.00 35.11 N
+ATOM 122 CA LYS A 33 10.951 10.640 -20.664 1.00 35.33 C
+ATOM 123 C LYS A 33 10.997 12.116 -20.306 1.00 41.37 C
+ATOM 124 O LYS A 33 10.356 12.940 -20.962 1.00 44.37 O
+ATOM 125 CB LYS A 33 10.028 9.898 -19.698 1.00 50.89 C
+ATOM 126 CG LYS A 33 8.776 10.698 -19.293 1.00 57.22 C
+ATOM 127 CD LYS A 33 8.455 10.539 -17.801 1.00 57.61 C
+ATOM 128 CE LYS A 33 7.079 11.094 -17.440 1.00 62.27 C
+ATOM 129 NZ LYS A 33 6.793 10.915 -15.985 1.00 59.57 N
+ATOM 130 N GLN A 34 11.717 12.472 -19.245 1.00 39.13 N
+ATOM 131 CA GLN A 34 11.662 13.837 -18.736 1.00 39.85 C
+ATOM 132 C GLN A 34 12.990 14.572 -18.868 1.00 33.35 C
+ATOM 133 O GLN A 34 13.111 15.702 -18.378 1.00 35.19 O
+ATOM 134 CB GLN A 34 11.201 13.830 -17.277 1.00 39.28 C
+ATOM 135 CG GLN A 34 12.032 12.930 -16.391 1.00 40.60 C
+ATOM 136 CD GLN A 34 11.569 12.966 -14.945 1.00 40.28 C
+ATOM 137 OE1 GLN A 34 10.490 13.470 -14.641 1.00 48.32 O
+ATOM 138 NE2 GLN A 34 12.393 12.449 -14.047 1.00 37.26 N
+ATOM 139 N ASN A 35 13.981 13.961 -19.520 1.00 33.29 N
+ATOM 140 CA ASN A 35 15.309 14.557 -19.691 1.00 34.19 C
+ATOM 141 C ASN A 35 16.001 14.779 -18.346 1.00 31.09 C
+ATOM 142 O ASN A 35 16.709 15.770 -18.147 1.00 30.95 O
+ATOM 143 CB ASN A 35 15.232 15.863 -20.491 1.00 37.39 C
+ATOM 144 CG ASN A 35 14.965 15.623 -21.963 1.00 36.85 C
+ATOM 145 OD1 ASN A 35 15.161 14.512 -22.458 1.00 40.25 O
+ATOM 146 ND2 ASN A 35 14.517 16.661 -22.673 1.00 39.53 N
+ATOM 147 N SER A 36 15.812 13.848 -17.418 1.00 30.64 N
+ATOM 148 CA SER A 36 16.568 13.873 -16.174 1.00 28.96 C
+ATOM 149 C SER A 36 17.829 13.017 -16.310 1.00 29.71 C
+ATOM 150 O SER A 36 17.997 12.266 -17.269 1.00 34.09 O
+ATOM 151 CB SER A 36 15.695 13.408 -15.003 1.00 27.98 C
+ATOM 152 OG SER A 36 15.138 12.120 -15.229 1.00 28.87 O
+ATOM 153 N LEU A 37 18.743 13.152 -15.344 1.00 24.40 N
+ATOM 154 CA LEU A 37 19.922 12.290 -15.272 1.00 35.10 C
+ATOM 155 C LEU A 37 20.013 11.675 -13.878 1.00 24.87 C
+ATOM 156 O LEU A 37 20.966 11.887 -13.127 1.00 23.69 O
+ATOM 157 CB LEU A 37 21.227 13.026 -15.624 1.00 41.39 C
+ATOM 158 CG LEU A 37 22.490 12.117 -15.676 1.00 48.87 C
+ATOM 159 CD1 LEU A 37 22.324 10.941 -16.639 1.00 48.02 C
+ATOM 160 CD2 LEU A 37 23.784 12.878 -15.967 1.00 54.12 C
+ATOM 161 N LEU A 38 18.978 10.925 -13.507 1.00 20.75 N
+ATOM 162 CA LEU A 38 19.132 10.007 -12.390 1.00 19.04 C
+ATOM 163 C LEU A 38 20.283 9.070 -12.719 1.00 22.62 C
+ATOM 164 O LEU A 38 20.369 8.551 -13.840 1.00 25.00 O
+ATOM 165 CB LEU A 38 17.861 9.189 -12.160 1.00 20.46 C
+ATOM 166 CG LEU A 38 16.601 9.893 -11.690 1.00 27.53 C
+ATOM 167 CD1 LEU A 38 15.613 8.836 -11.235 1.00 25.80 C
+ATOM 168 CD2 LEU A 38 16.952 10.808 -10.569 1.00 35.50 C
+ATOM 169 N GLN A 39 21.165 8.875 -11.756 1.00 23.59 N
+ATOM 170 CA GLN A 39 22.336 8.020 -11.911 1.00 22.23 C
+ATOM 171 C GLN A 39 22.111 6.773 -11.057 1.00 22.96 C
+ATOM 172 O GLN A 39 22.242 6.806 -9.832 1.00 26.45 O
+ATOM 173 CB GLN A 39 23.597 8.793 -11.547 1.00 21.99 C
+ATOM 174 CG GLN A 39 23.906 9.806 -12.636 1.00 26.97 C
+ATOM 175 CD GLN A 39 24.887 10.899 -12.232 1.00 32.98 C
+ATOM 176 OE1 GLN A 39 25.422 10.907 -11.131 1.00 33.59 O
+ATOM 177 NE2 GLN A 39 25.118 11.837 -13.144 1.00 41.93 N
+ATOM 178 N PHE A 40 21.778 5.672 -11.730 1.00 19.64 N
+ATOM 179 CA PHE A 40 21.524 4.408 -11.052 1.00 20.08 C
+ATOM 180 C PHE A 40 22.680 4.056 -10.130 1.00 22.49 C
+ATOM 181 O PHE A 40 23.848 4.166 -10.511 1.00 23.59 O
+ATOM 182 CB PHE A 40 21.341 3.297 -12.084 1.00 19.83 C
+ATOM 183 CG PHE A 40 21.245 1.906 -11.477 1.00 19.57 C
+ATOM 184 CD1 PHE A 40 20.069 1.463 -10.905 1.00 21.76 C
+ATOM 185 CD2 PHE A 40 22.350 1.063 -11.475 1.00 23.48 C
+ATOM 186 CE1 PHE A 40 19.975 0.188 -10.346 1.00 19.62 C
+ATOM 187 CE2 PHE A 40 22.268 -0.209 -10.918 1.00 21.16 C
+ATOM 188 CZ PHE A 40 21.079 -0.647 -10.366 1.00 19.65 C
+ATOM 189 N GLU A 41 22.347 3.636 -8.910 1.00 19.78 N
+ATOM 190 CA GLU A 41 23.330 3.174 -7.945 1.00 21.81 C
+ATOM 191 C GLU A 41 23.220 1.672 -7.697 1.00 23.34 C
+ATOM 192 O GLU A 41 24.190 0.948 -7.919 1.00 25.19 O
+ATOM 193 CB GLU A 41 23.181 3.958 -6.639 1.00 26.82 C
+ATOM 194 CG GLU A 41 24.267 3.683 -5.641 1.00 36.48 C
+ATOM 195 CD GLU A 41 25.630 4.256 -6.045 1.00 47.50 C
+ATOM 196 OE1 GLU A 41 25.686 5.267 -6.783 1.00 44.61 O
+ATOM 197 OE2 GLU A 41 26.653 3.676 -5.623 1.00 50.94 O
+ATOM 198 N LYS A 42 22.068 1.178 -7.254 1.00 20.25 N
+ATOM 199 CA LYS A 42 21.935 -0.252 -6.988 1.00 23.66 C
+ATOM 200 C LYS A 42 20.467 -0.613 -6.827 1.00 21.42 C
+ATOM 201 O LYS A 42 19.617 0.244 -6.563 1.00 20.99 O
+ATOM 202 CB LYS A 42 22.707 -0.667 -5.734 1.00 24.04 C
+ATOM 203 CG LYS A 42 21.911 -0.509 -4.424 1.00 27.70 C
+ATOM 204 CD LYS A 42 22.706 -1.012 -3.206 1.00 28.60 C
+ATOM 205 CE LYS A 42 21.813 -1.162 -1.971 1.00 26.01 C
+ATOM 206 NZ LYS A 42 22.544 -1.732 -0.799 1.00 26.58 N
+ATOM 207 N VAL A 43 20.189 -1.908 -6.963 1.00 20.20 N
+ATOM 208 CA VAL A 43 18.886 -2.461 -6.616 1.00 15.92 C
+ATOM 209 C VAL A 43 18.892 -2.777 -5.126 1.00 23.20 C
+ATOM 210 O VAL A 43 19.850 -3.376 -4.609 1.00 21.48 O
+ATOM 211 CB VAL A 43 18.574 -3.720 -7.437 1.00 19.58 C
+ATOM 212 CG1 VAL A 43 17.278 -4.392 -6.922 1.00 20.09 C
+ATOM 213 CG2 VAL A 43 18.471 -3.373 -8.913 1.00 20.55 C
+ATOM 214 N VAL A 44 17.849 -2.340 -4.434 1.00 18.64 N
+ATOM 215 CA VAL A 44 17.679 -2.649 -3.017 1.00 16.37 C
+ATOM 216 C VAL A 44 16.966 -3.976 -2.844 1.00 15.48 C
+ATOM 217 O VAL A 44 17.396 -4.833 -2.071 1.00 19.29 O
+ATOM 218 CB VAL A 44 16.899 -1.504 -2.331 1.00 16.12 C
+ATOM 219 CG1 VAL A 44 16.599 -1.836 -0.870 1.00 17.47 C
+ATOM 220 CG2 VAL A 44 17.682 -0.175 -2.451 1.00 17.79 C
+ATOM 221 N ASN A 45 15.862 -4.163 -3.565 0.57 18.49 N
+ATOM 222 CA ASN A 45 15.016 -5.346 -3.456 0.57 20.48 C
+ATOM 223 C ASN A 45 14.048 -5.362 -4.629 0.57 22.81 C
+ATOM 224 O ASN A 45 13.615 -4.306 -5.092 0.57 18.82 O
+ATOM 225 CB ASN A 45 14.231 -5.359 -2.140 0.57 23.74 C
+ATOM 226 CG ASN A 45 13.033 -6.301 -2.189 0.57 25.71 C
+ATOM 227 OD1 ASN A 45 11.920 -5.896 -2.546 0.57 23.17 O
+ATOM 228 ND2 ASN A 45 13.265 -7.571 -1.876 0.57 28.12 N
+ATOM 229 N THR A 46 13.689 -6.567 -5.090 1.00 21.30 N
+ATOM 230 CA THR A 46 12.702 -6.718 -6.137 1.00 19.22 C
+ATOM 231 C THR A 46 11.607 -7.647 -5.641 1.00 22.88 C
+ATOM 232 O THR A 46 11.902 -8.673 -5.022 1.00 22.60 O
+ATOM 233 CB THR A 46 13.322 -7.284 -7.414 1.00 26.24 C
+ATOM 234 OG1 THR A 46 14.510 -6.559 -7.720 1.00 33.78 O
+ATOM 235 CG2 THR A 46 12.354 -7.171 -8.584 1.00 27.67 C
+ATOM 236 N LYS A 47 10.355 -7.246 -5.860 1.00 21.06 N
+ATOM 237 CA LYS A 47 9.203 -8.128 -5.783 1.00 26.49 C
+ATOM 238 C LYS A 47 8.793 -8.495 -7.196 1.00 24.37 C
+ATOM 239 O LYS A 47 8.999 -7.730 -8.134 1.00 25.44 O
+ATOM 240 CB LYS A 47 8.015 -7.480 -5.071 1.00 27.93 C
+ATOM 241 CG LYS A 47 8.317 -6.876 -3.719 1.00 33.84 C
+ATOM 242 CD LYS A 47 8.992 -7.862 -2.781 1.00 39.27 C
+ATOM 243 CE LYS A 47 7.992 -8.637 -1.960 1.00 47.18 C
+ATOM 244 NZ LYS A 47 8.494 -10.005 -1.680 1.00 52.94 N
+ATOM 245 N GLN A 48 8.217 -9.670 -7.371 1.00 27.41 N
+ATOM 246 CA GLN A 48 7.788 -9.986 -8.720 1.00 27.61 C
+ATOM 247 C GLN A 48 6.395 -10.568 -8.702 1.00 32.36 C
+ATOM 248 O GLN A 48 5.984 -11.226 -7.746 1.00 37.77 O
+ATOM 249 CB GLN A 48 8.764 -10.904 -9.447 1.00 37.03 C
+ATOM 250 CG GLN A 48 9.199 -12.127 -8.722 1.00 46.82 C
+ATOM 251 CD GLN A 48 10.277 -12.852 -9.495 1.00 49.26 C
+ATOM 252 OE1 GLN A 48 11.468 -12.640 -9.268 1.00 52.52 O
+ATOM 253 NE2 GLN A 48 9.863 -13.688 -10.443 1.00 48.90 N
+ATOM 254 N GLN A 49 5.663 -10.272 -9.766 1.00 31.68 N
+ATOM 255 CA GLN A 49 4.255 -10.608 -9.860 1.00 38.64 C
+ATOM 256 C GLN A 49 4.050 -11.276 -11.211 1.00 30.75 C
+ATOM 257 O GLN A 49 4.472 -10.744 -12.244 1.00 29.50 O
+ATOM 258 CB GLN A 49 3.410 -9.336 -9.673 1.00 45.16 C
+ATOM 259 CG GLN A 49 2.114 -9.199 -10.466 1.00 56.79 C
+ATOM 260 CD GLN A 49 1.568 -7.761 -10.444 1.00 62.84 C
+ATOM 261 OE1 GLN A 49 2.091 -6.894 -9.729 1.00 60.00 O
+ATOM 262 NE2 GLN A 49 0.494 -7.515 -11.207 1.00 58.87 N
+ATOM 263 N VAL A 50 3.454 -12.464 -11.199 1.00 34.03 N
+ATOM 264 CA VAL A 50 3.112 -13.121 -12.452 1.00 32.39 C
+ATOM 265 C VAL A 50 1.988 -12.356 -13.128 1.00 32.70 C
+ATOM 266 O VAL A 50 0.972 -12.033 -12.510 1.00 37.60 O
+ATOM 267 CB VAL A 50 2.701 -14.579 -12.222 1.00 34.96 C
+ATOM 268 CG1 VAL A 50 2.310 -15.186 -13.552 1.00 37.37 C
+ATOM 269 CG2 VAL A 50 3.831 -15.348 -11.587 1.00 44.42 C
+ATOM 270 N VAL A 51 2.168 -12.086 -14.407 1.00 24.17 N
+ATOM 271 CA VAL A 51 1.232 -11.323 -15.214 1.00 32.13 C
+ATOM 272 C VAL A 51 0.365 -12.310 -15.993 1.00 34.56 C
+ATOM 273 O VAL A 51 0.882 -13.208 -16.669 1.00 32.20 O
+ATOM 274 CB VAL A 51 2.025 -10.351 -16.106 1.00 32.60 C
+ATOM 275 CG1 VAL A 51 1.342 -10.027 -17.359 1.00 43.90 C
+ATOM 276 CG2 VAL A 51 2.275 -9.104 -15.328 1.00 39.21 C
+ATOM 277 N SER A 52 -0.956 -12.202 -15.839 1.00 26.69 N
+ATOM 278 CA SER A 52 -1.870 -13.116 -16.507 1.00 26.43 C
+ATOM 279 C SER A 52 -3.193 -12.406 -16.779 1.00 28.81 C
+ATOM 280 O SER A 52 -3.399 -11.253 -16.391 1.00 29.32 O
+ATOM 281 CB SER A 52 -2.097 -14.391 -15.679 1.00 27.34 C
+ATOM 282 OG SER A 52 -2.874 -14.131 -14.520 1.00 33.48 O
+ATOM 283 N GLY A 53 -4.090 -13.113 -17.449 1.00 30.56 N
+ATOM 284 CA GLY A 53 -5.357 -12.534 -17.854 1.00 33.42 C
+ATOM 285 C GLY A 53 -5.374 -12.186 -19.328 1.00 33.66 C
+ATOM 286 O GLY A 53 -4.569 -12.672 -20.124 1.00 32.27 O
+ATOM 287 N THR A 54 -6.305 -11.308 -19.690 1.00 19.86 N
+ATOM 288 CA THR A 54 -6.531 -10.938 -21.080 1.00 20.29 C
+ATOM 289 C THR A 54 -6.577 -9.428 -21.229 1.00 20.48 C
+ATOM 290 O THR A 54 -7.174 -8.741 -20.397 1.00 19.00 O
+ATOM 291 CB THR A 54 -7.864 -11.534 -21.596 1.00 20.16 C
+ATOM 292 OG1 THR A 54 -7.909 -12.935 -21.295 1.00 25.46 O
+ATOM 293 CG2 THR A 54 -7.985 -11.358 -23.094 1.00 24.53 C
+ATOM 294 N ILE A 55 -5.951 -8.909 -22.289 1.00 18.58 N
+ATOM 295 CA ILE A 55 -6.175 -7.531 -22.717 1.00 15.67 C
+ATOM 296 C ILE A 55 -7.165 -7.573 -23.869 1.00 16.72 C
+ATOM 297 O ILE A 55 -6.944 -8.278 -24.862 1.00 19.79 O
+ATOM 298 CB ILE A 55 -4.873 -6.829 -23.133 1.00 21.10 C
+ATOM 299 CG1 ILE A 55 -4.057 -6.453 -21.900 1.00 26.36 C
+ATOM 300 CG2 ILE A 55 -5.193 -5.519 -23.841 1.00 23.71 C
+ATOM 301 CD1 ILE A 55 -2.706 -5.858 -22.241 1.00 37.29 C
+ATOM 302 N TYR A 56 -8.265 -6.839 -23.726 1.00 16.90 N
+ATOM 303 CA TYR A 56 -9.251 -6.680 -24.780 1.00 17.55 C
+ATOM 304 C TYR A 56 -8.996 -5.336 -25.440 1.00 17.88 C
+ATOM 305 O TYR A 56 -8.928 -4.317 -24.756 1.00 18.84 O
+ATOM 306 CB TYR A 56 -10.662 -6.762 -24.202 1.00 15.70 C
+ATOM 307 CG TYR A 56 -10.957 -8.122 -23.647 1.00 20.06 C
+ATOM 308 CD1 TYR A 56 -11.454 -9.119 -24.463 1.00 22.83 C
+ATOM 309 CD2 TYR A 56 -10.702 -8.432 -22.307 1.00 17.97 C
+ATOM 310 CE1 TYR A 56 -11.716 -10.368 -23.973 1.00 27.61 C
+ATOM 311 CE2 TYR A 56 -10.970 -9.698 -21.810 1.00 22.19 C
+ATOM 312 CZ TYR A 56 -11.477 -10.657 -22.647 1.00 27.21 C
+ATOM 313 OH TYR A 56 -11.743 -11.932 -22.185 1.00 29.00 O
+ATOM 314 N ILE A 57 -8.770 -5.349 -26.749 1.00 18.30 N
+ATOM 315 CA ILE A 57 -8.607 -4.127 -27.522 1.00 15.75 C
+ATOM 316 C ILE A 57 -9.947 -3.901 -28.205 1.00 19.06 C
+ATOM 317 O ILE A 57 -10.284 -4.566 -29.190 1.00 17.64 O
+ATOM 318 CB ILE A 57 -7.435 -4.232 -28.502 1.00 19.74 C
+ATOM 319 CG1 ILE A 57 -6.139 -4.489 -27.722 1.00 23.74 C
+ATOM 320 CG2 ILE A 57 -7.288 -2.949 -29.261 1.00 22.62 C
+ATOM 321 CD1 ILE A 57 -5.547 -5.859 -27.895 1.00 32.53 C
+ATOM 322 N ILE A 58 -10.742 -3.001 -27.629 1.00 19.09 N
+ATOM 323 CA ILE A 58 -12.149 -2.836 -27.974 1.00 15.89 C
+ATOM 324 C ILE A 58 -12.321 -1.596 -28.835 1.00 16.21 C
+ATOM 325 O ILE A 58 -12.063 -0.480 -28.379 1.00 20.04 O
+ATOM 326 CB ILE A 58 -13.023 -2.720 -26.717 1.00 16.68 C
+ATOM 327 CG1 ILE A 58 -12.685 -3.829 -25.715 1.00 20.79 C
+ATOM 328 CG2 ILE A 58 -14.514 -2.744 -27.111 1.00 17.50 C
+ATOM 329 CD1 ILE A 58 -13.352 -3.637 -24.353 1.00 20.21 C
+ATOM 330 N THR A 59 -12.787 -1.784 -30.068 1.00 15.86 N
+ATOM 331 CA THR A 59 -13.208 -0.660 -30.900 1.00 13.88 C
+ATOM 332 C THR A 59 -14.688 -0.448 -30.638 1.00 17.32 C
+ATOM 333 O THR A 59 -15.471 -1.394 -30.753 1.00 19.31 O
+ATOM 334 CB THR A 59 -12.980 -0.955 -32.385 1.00 17.96 C
+ATOM 335 OG1 THR A 59 -11.605 -1.309 -32.597 1.00 17.93 O
+ATOM 336 CG2 THR A 59 -13.328 0.270 -33.253 1.00 20.24 C
+ATOM 337 N LEU A 60 -15.071 0.777 -30.292 1.00 18.18 N
+ATOM 338 CA LEU A 60 -16.437 1.019 -29.860 1.00 15.68 C
+ATOM 339 C LEU A 60 -16.902 2.363 -30.403 1.00 14.63 C
+ATOM 340 O LEU A 60 -16.096 3.246 -30.711 1.00 18.20 O
+ATOM 341 CB LEU A 60 -16.546 0.981 -28.326 1.00 17.77 C
+ATOM 342 CG LEU A 60 -15.682 1.969 -27.521 1.00 17.81 C
+ATOM 343 CD1 LEU A 60 -16.426 3.267 -27.222 1.00 16.99 C
+ATOM 344 CD2 LEU A 60 -15.229 1.346 -26.212 1.00 17.98 C
+ATOM 345 N GLU A 61 -18.221 2.502 -30.516 1.00 16.02 N
+ATOM 346 CA GLU A 61 -18.857 3.767 -30.864 1.00 18.04 C
+ATOM 347 C GLU A 61 -19.371 4.440 -29.603 1.00 22.72 C
+ATOM 348 O GLU A 61 -19.956 3.786 -28.739 1.00 19.24 O
+ATOM 349 CB GLU A 61 -20.015 3.539 -31.842 1.00 18.20 C
+ATOM 350 CG GLU A 61 -19.535 3.154 -33.234 1.00 20.28 C
+ATOM 351 CD GLU A 61 -20.644 2.637 -34.128 1.00 28.24 C
+ATOM 352 OE1 GLU A 61 -21.807 2.565 -33.665 1.00 26.56 O
+ATOM 353 OE2 GLU A 61 -20.346 2.273 -35.288 1.00 24.05 O
+ATOM 354 N ALA A 62 -19.187 5.755 -29.511 1.00 19.46 N
+ATOM 355 CA ALA A 62 -19.768 6.498 -28.410 1.00 19.17 C
+ATOM 356 C ALA A 62 -20.057 7.905 -28.896 1.00 21.89 C
+ATOM 357 O ALA A 62 -19.380 8.418 -29.792 1.00 20.78 O
+ATOM 358 CB ALA A 62 -18.854 6.530 -27.176 1.00 21.51 C
+ATOM 359 N VAL A 63 -21.075 8.514 -28.307 1.00 24.24 N
+ATOM 360 CA VAL A 63 -21.535 9.829 -28.722 1.00 22.92 C
+ATOM 361 C VAL A 63 -20.889 10.870 -27.820 1.00 31.20 C
+ATOM 362 O VAL A 63 -20.898 10.735 -26.589 1.00 29.84 O
+ATOM 363 CB VAL A 63 -23.069 9.915 -28.670 1.00 28.21 C
+ATOM 364 CG1 VAL A 63 -23.533 11.310 -28.972 1.00 27.88 C
+ATOM 365 CG2 VAL A 63 -23.653 8.930 -29.660 1.00 27.39 C
+ATOM 366 N ASP A 64 -20.333 11.911 -28.432 1.00 31.04 N
+ATOM 367 CA ASP A 64 -19.627 12.975 -27.725 1.00 31.30 C
+ATOM 368 C ASP A 64 -20.247 14.287 -28.166 1.00 31.56 C
+ATOM 369 O ASP A 64 -20.188 14.631 -29.349 1.00 32.83 O
+ATOM 370 CB ASP A 64 -18.128 12.935 -28.042 1.00 43.59 C
+ATOM 371 CG ASP A 64 -17.361 14.101 -27.444 1.00 51.56 C
+ATOM 372 OD1 ASP A 64 -17.762 14.629 -26.381 1.00 54.36 O
+ATOM 373 OD2 ASP A 64 -16.338 14.478 -28.048 1.00 49.55 O
+ATOM 374 N GLY A 65 -20.868 14.992 -27.228 1.00 36.73 N
+ATOM 375 CA GLY A 65 -21.508 16.255 -27.563 1.00 42.24 C
+ATOM 376 C GLY A 65 -22.420 16.162 -28.766 1.00 46.27 C
+ATOM 377 O GLY A 65 -22.447 17.077 -29.594 1.00 45.40 O
+ATOM 378 N GLY A 66 -23.145 15.057 -28.894 1.00 35.38 N
+ATOM 379 CA GLY A 66 -24.111 14.915 -29.965 1.00 38.52 C
+ATOM 380 C GLY A 66 -23.581 14.332 -31.258 1.00 38.78 C
+ATOM 381 O GLY A 66 -24.364 14.146 -32.202 1.00 43.31 O
+ATOM 382 N LYS A 67 -22.288 14.044 -31.345 1.00 33.02 N
+ATOM 383 CA LYS A 67 -21.706 13.467 -32.546 1.00 29.76 C
+ATOM 384 C LYS A 67 -21.166 12.085 -32.218 1.00 27.47 C
+ATOM 385 O LYS A 67 -20.449 11.918 -31.224 1.00 25.18 O
+ATOM 386 CB LYS A 67 -20.596 14.360 -33.102 1.00 34.59 C
+ATOM 387 CG LYS A 67 -19.955 13.826 -34.383 1.00 38.69 C
+ATOM 388 N LYS A 68 -21.490 11.101 -33.059 1.00 24.86 N
+ATOM 389 CA LYS A 68 -21.001 9.747 -32.843 1.00 20.31 C
+ATOM 390 C LYS A 68 -19.559 9.626 -33.319 1.00 20.97 C
+ATOM 391 O LYS A 68 -19.226 10.015 -34.443 1.00 24.13 O
+ATOM 392 CB LYS A 68 -21.868 8.725 -33.572 1.00 23.83 C
+ATOM 393 CG LYS A 68 -21.559 7.277 -33.154 1.00 27.28 C
+ATOM 394 CD LYS A 68 -22.708 6.337 -33.501 1.00 35.26 C
+ATOM 395 CE LYS A 68 -22.601 5.806 -34.920 1.00 34.76 C
+ATOM 396 NZ LYS A 68 -23.873 5.140 -35.333 1.00 38.10 N
+ATOM 397 N LYS A 69 -18.710 9.079 -32.460 1.00 24.96 N
+ATOM 398 CA LYS A 69 -17.302 8.896 -32.761 1.00 23.29 C
+ATOM 399 C LYS A 69 -16.896 7.469 -32.436 1.00 23.18 C
+ATOM 400 O LYS A 69 -17.635 6.716 -31.792 1.00 22.88 O
+ATOM 401 CB LYS A 69 -16.450 9.888 -31.974 1.00 21.95 C
+ATOM 402 CG LYS A 69 -16.874 11.325 -32.261 1.00 21.60 C
+ATOM 403 CD LYS A 69 -16.099 12.311 -31.438 1.00 27.04 C
+ATOM 404 CE LYS A 69 -16.674 13.696 -31.640 1.00 32.58 C
+ATOM 405 NZ LYS A 69 -16.027 14.702 -30.766 1.00 40.07 N
+ATOM 406 N VAL A 70 -15.695 7.108 -32.880 1.00 18.50 N
+ATOM 407 CA VAL A 70 -15.154 5.769 -32.697 1.00 19.64 C
+ATOM 408 C VAL A 70 -13.915 5.870 -31.825 1.00 19.63 C
+ATOM 409 O VAL A 70 -13.053 6.730 -32.055 1.00 19.33 O
+ATOM 410 CB VAL A 70 -14.821 5.105 -34.042 1.00 19.50 C
+ATOM 411 CG1 VAL A 70 -14.130 3.742 -33.822 1.00 18.12 C
+ATOM 412 CG2 VAL A 70 -16.085 4.987 -34.890 1.00 22.56 C
+ATOM 413 N TYR A 71 -13.827 4.980 -30.841 1.00 16.74 N
+ATOM 414 CA TYR A 71 -12.747 4.970 -29.866 1.00 17.46 C
+ATOM 415 C TYR A 71 -12.147 3.580 -29.783 1.00 18.81 C
+ATOM 416 O TYR A 71 -12.783 2.585 -30.120 1.00 17.84 O
+ATOM 417 CB TYR A 71 -13.252 5.365 -28.483 1.00 17.70 C
+ATOM 418 CG TYR A 71 -13.855 6.726 -28.473 1.00 19.76 C
+ATOM 419 CD1 TYR A 71 -13.078 7.850 -28.195 1.00 19.69 C
+ATOM 420 CD2 TYR A 71 -15.203 6.910 -28.750 1.00 20.15 C
+ATOM 421 CE1 TYR A 71 -13.628 9.117 -28.197 1.00 19.31 C
+ATOM 422 CE2 TYR A 71 -15.763 8.176 -28.757 1.00 20.27 C
+ATOM 423 CZ TYR A 71 -14.972 9.278 -28.479 1.00 24.10 C
+ATOM 424 OH TYR A 71 -15.529 10.543 -28.486 1.00 26.74 O
+ATOM 425 N GLU A 72 -10.913 3.519 -29.299 1.00 18.63 N
+ATOM 426 CA GLU A 72 -10.276 2.247 -28.983 1.00 18.47 C
+ATOM 427 C GLU A 72 -9.918 2.232 -27.505 1.00 19.05 C
+ATOM 428 O GLU A 72 -9.227 3.137 -27.024 1.00 20.48 O
+ATOM 429 CB GLU A 72 -9.029 2.040 -29.839 1.00 18.50 C
+ATOM 430 CG GLU A 72 -8.375 0.694 -29.604 1.00 21.43 C
+ATOM 431 CD GLU A 72 -7.094 0.566 -30.371 1.00 27.54 C
+ATOM 432 OE1 GLU A 72 -7.178 0.248 -31.577 1.00 30.58 O
+ATOM 433 OE2 GLU A 72 -6.014 0.792 -29.783 1.00 31.45 O
+ATOM 434 N ALA A 73 -10.383 1.208 -26.794 1.00 16.65 N
+ATOM 435 CA ALA A 73 -10.118 1.026 -25.373 1.00 14.22 C
+ATOM 436 C ALA A 73 -9.347 -0.273 -25.189 1.00 20.22 C
+ATOM 437 O ALA A 73 -9.653 -1.271 -25.836 1.00 22.59 O
+ATOM 438 CB ALA A 73 -11.433 0.964 -24.569 1.00 17.59 C
+ATOM 439 N LYS A 74 -8.337 -0.258 -24.328 1.00 16.72 N
+ATOM 440 CA LYS A 74 -7.612 -1.470 -23.967 1.00 17.13 C
+ATOM 441 C LYS A 74 -7.903 -1.736 -22.498 1.00 17.69 C
+ATOM 442 O LYS A 74 -7.526 -0.935 -21.629 1.00 20.01 O
+ATOM 443 CB LYS A 74 -6.114 -1.321 -24.228 1.00 17.83 C
+ATOM 444 CG LYS A 74 -5.829 -0.987 -25.672 1.00 20.67 C
+ATOM 445 CD LYS A 74 -4.350 -1.076 -26.013 1.00 27.61 C
+ATOM 446 CE LYS A 74 -4.109 -0.508 -27.402 1.00 29.50 C
+ATOM 447 NZ LYS A 74 -2.659 -0.401 -27.692 1.00 35.56 N
+ATOM 448 N VAL A 75 -8.594 -2.840 -22.225 1.00 16.49 N
+ATOM 449 CA VAL A 75 -9.009 -3.202 -20.878 1.00 14.25 C
+ATOM 450 C VAL A 75 -8.364 -4.536 -20.508 1.00 19.45 C
+ATOM 451 O VAL A 75 -8.506 -5.521 -21.237 1.00 17.80 O
+ATOM 452 CB VAL A 75 -10.541 -3.292 -20.773 1.00 20.04 C
+ATOM 453 CG1 VAL A 75 -10.931 -3.770 -19.385 1.00 21.92 C
+ATOM 454 CG2 VAL A 75 -11.166 -1.936 -21.087 1.00 19.24 C
+ATOM 455 N TRP A 76 -7.656 -4.562 -19.376 1.00 18.68 N
+ATOM 456 CA TRP A 76 -7.074 -5.794 -18.830 1.00 16.77 C
+ATOM 457 C TRP A 76 -8.069 -6.459 -17.888 1.00 19.49 C
+ATOM 458 O TRP A 76 -8.597 -5.807 -16.980 1.00 22.90 O
+ATOM 459 CB TRP A 76 -5.788 -5.453 -18.076 1.00 17.17 C
+ATOM 460 CG TRP A 76 -5.039 -6.579 -17.436 1.00 20.72 C
+ATOM 461 CD1 TRP A 76 -5.100 -7.915 -17.743 1.00 22.13 C
+ATOM 462 CD2 TRP A 76 -4.089 -6.451 -16.378 1.00 21.87 C
+ATOM 463 NE1 TRP A 76 -4.220 -8.622 -16.937 1.00 18.53 N
+ATOM 464 CE2 TRP A 76 -3.605 -7.744 -16.082 1.00 18.85 C
+ATOM 465 CE3 TRP A 76 -3.601 -5.363 -15.646 1.00 22.30 C
+ATOM 466 CZ2 TRP A 76 -2.653 -7.976 -15.093 1.00 24.75 C
+ATOM 467 CZ3 TRP A 76 -2.657 -5.599 -14.660 1.00 30.67 C
+ATOM 468 CH2 TRP A 76 -2.191 -6.893 -14.395 1.00 30.22 C
+ATOM 469 N GLU A 77 -8.319 -7.751 -18.087 1.00 20.39 N
+ATOM 470 CA GLU A 77 -9.216 -8.464 -17.196 1.00 20.49 C
+ATOM 471 C GLU A 77 -8.554 -9.709 -16.636 1.00 23.23 C
+ATOM 472 O GLU A 77 -7.860 -10.437 -17.358 1.00 20.70 O
+ATOM 473 CB GLU A 77 -10.523 -8.860 -17.893 1.00 22.44 C
+ATOM 474 CG GLU A 77 -11.609 -9.166 -16.866 1.00 27.22 C
+ATOM 475 CD GLU A 77 -12.861 -9.759 -17.468 1.00 35.45 C
+ATOM 476 OE1 GLU A 77 -12.782 -10.496 -18.481 1.00 35.35 O
+ATOM 477 OE2 GLU A 77 -13.932 -9.501 -16.889 1.00 42.06 O
+ATOM 478 N LYS A 78 -8.799 -9.958 -15.344 1.00 26.62 N
+ATOM 479 CA LYS A 78 -8.496 -11.221 -14.672 1.00 25.15 C
+ATOM 480 C LYS A 78 -9.802 -11.656 -14.031 1.00 32.85 C
+ATOM 481 O LYS A 78 -10.038 -11.401 -12.836 1.00 31.30 O
+ATOM 482 CB LYS A 78 -7.384 -11.070 -13.636 1.00 25.43 C
+ATOM 483 CG LYS A 78 -6.046 -10.686 -14.260 1.00 24.73 C
+ATOM 484 CD LYS A 78 -4.879 -10.918 -13.303 1.00 31.04 C
+ATOM 485 CE LYS A 78 -4.534 -9.647 -12.564 1.00 36.71 C
+ATOM 486 NZ LYS A 78 -3.494 -9.912 -11.517 1.00 45.09 N
+ATOM 487 N PRO A 79 -10.682 -12.321 -14.785 1.00 31.40 N
+ATOM 488 CA PRO A 79 -12.060 -12.504 -14.311 1.00 34.88 C
+ATOM 489 C PRO A 79 -12.178 -13.383 -13.079 1.00 36.33 C
+ATOM 490 O PRO A 79 -13.081 -13.155 -12.265 1.00 40.11 O
+ATOM 491 CB PRO A 79 -12.761 -13.135 -15.520 1.00 38.25 C
+ATOM 492 CG PRO A 79 -11.659 -13.755 -16.322 1.00 38.44 C
+ATOM 493 CD PRO A 79 -10.471 -12.869 -16.135 1.00 29.06 C
+ATOM 494 N TRP A 80 -11.313 -14.390 -12.922 1.00 38.91 N
+ATOM 495 CA TRP A 80 -11.362 -15.231 -11.733 1.00 35.56 C
+ATOM 496 C TRP A 80 -11.070 -14.453 -10.462 1.00 43.09 C
+ATOM 497 O TRP A 80 -11.327 -14.965 -9.367 1.00 42.75 O
+ATOM 498 CB TRP A 80 -10.371 -16.385 -11.852 1.00 36.42 C
+ATOM 499 CG TRP A 80 -8.944 -15.963 -11.821 1.00 33.93 C
+ATOM 500 CD1 TRP A 80 -8.107 -15.942 -10.739 1.00 36.06 C
+ATOM 501 CD2 TRP A 80 -8.176 -15.498 -12.931 1.00 31.14 C
+ATOM 502 NE1 TRP A 80 -6.860 -15.503 -11.116 1.00 38.28 N
+ATOM 503 CE2 TRP A 80 -6.879 -15.221 -12.456 1.00 36.45 C
+ATOM 504 CE3 TRP A 80 -8.448 -15.325 -14.286 1.00 29.80 C
+ATOM 505 CZ2 TRP A 80 -5.867 -14.754 -13.289 1.00 35.07 C
+ATOM 506 CZ3 TRP A 80 -7.445 -14.854 -15.111 1.00 27.66 C
+ATOM 507 CH2 TRP A 80 -6.172 -14.577 -14.612 1.00 28.68 C
+ATOM 508 N MET A 81 -10.518 -13.250 -10.581 1.00 39.19 N
+ATOM 509 CA MET A 81 -10.272 -12.355 -9.460 1.00 39.83 C
+ATOM 510 C MET A 81 -11.249 -11.199 -9.407 1.00 39.94 C
+ATOM 511 O MET A 81 -11.085 -10.325 -8.553 1.00 44.88 O
+ATOM 512 CB MET A 81 -8.874 -11.739 -9.539 1.00 44.43 C
+ATOM 513 CG MET A 81 -7.701 -12.620 -9.311 1.00 52.26 C
+ATOM 514 SD MET A 81 -6.291 -11.527 -9.560 1.00 50.33 S
+ATOM 515 CE MET A 81 -6.702 -10.210 -8.411 1.00 52.28 C
+ATOM 516 N ASN A 82 -12.205 -11.130 -10.336 1.00 39.71 N
+ATOM 517 CA ASN A 82 -13.089 -9.972 -10.483 1.00 49.46 C
+ATOM 518 C ASN A 82 -12.289 -8.678 -10.666 1.00 48.39 C
+ATOM 519 O ASN A 82 -12.667 -7.610 -10.175 1.00 49.82 O
+ATOM 520 CB ASN A 82 -14.062 -9.869 -9.303 1.00 53.94 C
+ATOM 521 CG ASN A 82 -14.854 -11.150 -9.089 1.00 59.50 C
+ATOM 522 OD1 ASN A 82 -15.487 -11.664 -10.015 1.00 66.96 O
+ATOM 523 ND2 ASN A 82 -14.827 -11.667 -7.865 1.00 60.35 N
+ATOM 524 N PHE A 83 -11.187 -8.771 -11.406 1.00 37.70 N
+ATOM 525 CA PHE A 83 -10.283 -7.654 -11.634 1.00 28.86 C
+ATOM 526 C PHE A 83 -10.424 -7.133 -13.063 1.00 27.30 C
+ATOM 527 O PHE A 83 -10.486 -7.912 -14.022 1.00 27.60 O
+ATOM 528 CB PHE A 83 -8.837 -8.092 -11.359 1.00 29.92 C
+ATOM 529 CG PHE A 83 -7.788 -7.083 -11.782 1.00 28.82 C
+ATOM 530 CD1 PHE A 83 -7.313 -6.143 -10.885 1.00 32.18 C
+ATOM 531 CD2 PHE A 83 -7.265 -7.097 -13.069 1.00 27.43 C
+ATOM 532 CE1 PHE A 83 -6.352 -5.227 -11.267 1.00 31.77 C
+ATOM 533 CE2 PHE A 83 -6.298 -6.175 -13.451 1.00 31.62 C
+ATOM 534 CZ PHE A 83 -5.854 -5.241 -12.550 1.00 30.00 C
+ATOM 535 N LYS A 84 -10.497 -5.811 -13.207 1.00 26.81 N
+ATOM 536 CA LYS A 84 -10.399 -5.205 -14.528 1.00 25.95 C
+ATOM 537 C LYS A 84 -9.752 -3.835 -14.381 1.00 26.89 C
+ATOM 538 O LYS A 84 -9.852 -3.196 -13.330 1.00 29.81 O
+ATOM 539 CB LYS A 84 -11.755 -5.095 -15.227 1.00 28.88 C
+ATOM 540 CG LYS A 84 -12.835 -4.442 -14.386 1.00 30.02 C
+ATOM 541 CD LYS A 84 -14.187 -4.533 -15.058 1.00 30.32 C
+ATOM 542 CE LYS A 84 -15.279 -3.913 -14.192 1.00 34.50 C
+ATOM 543 NZ LYS A 84 -15.525 -4.651 -12.920 1.00 33.36 N
+ATOM 544 N GLU A 85 -9.061 -3.403 -15.430 1.00 22.86 N
+ATOM 545 CA GLU A 85 -8.309 -2.158 -15.361 1.00 21.60 C
+ATOM 546 C GLU A 85 -8.202 -1.565 -16.757 1.00 22.22 C
+ATOM 547 O GLU A 85 -7.726 -2.230 -17.678 1.00 21.60 O
+ATOM 548 CB GLU A 85 -6.922 -2.410 -14.765 1.00 23.05 C
+ATOM 549 CG GLU A 85 -6.047 -1.194 -14.635 1.00 28.34 C
+ATOM 550 CD GLU A 85 -4.673 -1.540 -14.058 1.00 31.50 C
+ATOM 551 OE1 GLU A 85 -4.511 -1.511 -12.816 1.00 39.33 O
+ATOM 552 OE2 GLU A 85 -3.759 -1.844 -14.848 1.00 33.05 O
+ATOM 553 N LEU A 86 -8.635 -0.313 -16.913 1.00 20.62 N
+ATOM 554 CA LEU A 86 -8.453 0.381 -18.179 1.00 19.99 C
+ATOM 555 C LEU A 86 -6.995 0.762 -18.359 1.00 22.65 C
+ATOM 556 O LEU A 86 -6.418 1.443 -17.508 1.00 24.51 O
+ATOM 557 CB LEU A 86 -9.328 1.640 -18.239 1.00 19.48 C
+ATOM 558 CG LEU A 86 -9.190 2.431 -19.542 1.00 19.37 C
+ATOM 559 CD1 LEU A 86 -9.778 1.668 -20.693 1.00 20.71 C
+ATOM 560 CD2 LEU A 86 -9.900 3.785 -19.426 1.00 22.30 C
+ATOM 561 N GLN A 87 -6.402 0.334 -19.478 1.00 21.61 N
+ATOM 562 CA GLN A 87 -4.998 0.597 -19.781 1.00 25.21 C
+ATOM 563 C GLN A 87 -4.804 1.784 -20.709 1.00 24.71 C
+ATOM 564 O GLN A 87 -3.814 2.515 -20.586 1.00 26.35 O
+ATOM 565 CB GLN A 87 -4.339 -0.626 -20.436 1.00 21.32 C
+ATOM 566 CG GLN A 87 -4.452 -1.939 -19.689 1.00 26.02 C
+ATOM 567 CD GLN A 87 -3.794 -1.917 -18.347 1.00 34.95 C
+ATOM 568 OE1 GLN A 87 -2.570 -1.896 -18.236 1.00 41.41 O
+ATOM 569 NE2 GLN A 87 -4.604 -1.933 -17.305 1.00 34.91 N
+ATOM 570 N GLU A 88 -5.720 1.971 -21.652 1.00 21.02 N
+ATOM 571 CA GLU A 88 -5.547 2.970 -22.689 1.00 24.38 C
+ATOM 572 C GLU A 88 -6.916 3.266 -23.286 1.00 22.32 C
+ATOM 573 O GLU A 88 -7.778 2.390 -23.341 1.00 20.29 O
+ATOM 574 CB GLU A 88 -4.583 2.456 -23.753 1.00 28.84 C
+ATOM 575 CG GLU A 88 -4.066 3.482 -24.709 1.00 47.62 C
+ATOM 576 CD GLU A 88 -3.132 2.854 -25.716 1.00 60.53 C
+ATOM 577 OE1 GLU A 88 -3.195 3.233 -26.910 1.00 66.99 O
+ATOM 578 OE2 GLU A 88 -2.354 1.960 -25.303 1.00 53.55 O
+ATOM 579 N PHE A 89 -7.118 4.512 -23.711 1.00 22.71 N
+ATOM 580 CA PHE A 89 -8.397 4.899 -24.306 1.00 19.89 C
+ATOM 581 C PHE A 89 -8.110 6.055 -25.249 1.00 20.31 C
+ATOM 582 O PHE A 89 -7.611 7.090 -24.802 1.00 23.73 O
+ATOM 583 CB PHE A 89 -9.406 5.313 -23.228 1.00 18.76 C
+ATOM 584 CG PHE A 89 -10.830 5.422 -23.726 1.00 19.48 C
+ATOM 585 CD1 PHE A 89 -11.764 4.446 -23.422 1.00 20.39 C
+ATOM 586 CD2 PHE A 89 -11.235 6.535 -24.479 1.00 23.74 C
+ATOM 587 CE1 PHE A 89 -13.072 4.546 -23.877 1.00 21.03 C
+ATOM 588 CE2 PHE A 89 -12.533 6.640 -24.940 1.00 21.29 C
+ATOM 589 CZ PHE A 89 -13.455 5.633 -24.635 1.00 19.94 C
+ATOM 590 N LYS A 90 -8.391 5.884 -26.542 1.00 21.53 N
+ATOM 591 CA LYS A 90 -8.086 6.932 -27.503 1.00 23.18 C
+ATOM 592 C LYS A 90 -9.194 7.078 -28.533 1.00 19.35 C
+ATOM 593 O LYS A 90 -9.923 6.135 -28.844 1.00 23.89 O
+ATOM 594 CB LYS A 90 -6.749 6.688 -28.228 1.00 28.01 C
+ATOM 595 CG LYS A 90 -6.752 5.520 -29.196 1.00 28.87 C
+ATOM 596 CD LYS A 90 -5.368 5.327 -29.822 1.00 41.25 C
+ATOM 597 CE LYS A 90 -5.427 4.395 -31.029 1.00 47.17 C
+ATOM 598 NZ LYS A 90 -4.101 3.788 -31.378 1.00 49.35 N
+ATOM 599 N LEU A 91 -9.297 8.293 -29.052 1.00 21.41 N
+ATOM 600 CA LEU A 91 -10.164 8.576 -30.178 1.00 19.14 C
+ATOM 601 C LEU A 91 -9.570 7.987 -31.444 1.00 25.27 C
+ATOM 602 O LEU A 91 -8.385 8.188 -31.733 1.00 26.88 O
+ATOM 603 CB LEU A 91 -10.308 10.092 -30.334 1.00 21.48 C
+ATOM 604 CG LEU A 91 -11.056 10.626 -31.546 1.00 25.55 C
+ATOM 605 CD1 LEU A 91 -12.541 10.259 -31.431 1.00 21.74 C
+ATOM 606 CD2 LEU A 91 -10.857 12.133 -31.665 1.00 28.32 C
+ATOM 607 N ILE A 92 -10.391 7.258 -32.194 1.00 22.74 N
+ATOM 608 CA ILE A 92 -10.039 6.886 -33.560 1.00 21.51 C
+ATOM 609 C ILE A 92 -10.491 7.942 -34.554 1.00 21.91 C
+ATOM 610 O ILE A 92 -9.699 8.436 -35.358 1.00 25.67 O
+ATOM 611 CB ILE A 92 -10.634 5.511 -33.910 1.00 21.21 C
+ATOM 612 CG1 ILE A 92 -10.029 4.434 -33.014 1.00 24.13 C
+ATOM 613 CG2 ILE A 92 -10.416 5.211 -35.388 1.00 26.73 C
+ATOM 614 CD1 ILE A 92 -8.559 4.201 -33.241 1.00 34.19 C
+ATOM 615 N GLY A 93 -11.758 8.322 -34.511 1.00 21.70 N
+ATOM 616 CA GLY A 93 -12.231 9.363 -35.401 1.00 23.10 C
+ATOM 617 C GLY A 93 -13.740 9.448 -35.374 1.00 25.92 C
+ATOM 618 O GLY A 93 -14.417 8.718 -34.649 1.00 23.21 O
+ATOM 619 N ASP A 94 -14.244 10.376 -36.179 1.00 29.34 N
+ATOM 620 CA ASP A 94 -15.676 10.575 -36.330 1.00 26.93 C
+ATOM 621 C ASP A 94 -16.304 9.399 -37.058 1.00 28.84 C
+ATOM 622 O ASP A 94 -15.715 8.831 -37.984 1.00 29.53 O
+ATOM 623 CB ASP A 94 -15.958 11.844 -37.141 1.00 29.67 C
+ATOM 624 CG ASP A 94 -15.704 13.118 -36.369 1.00 35.36 C
+ATOM 625 OD1 ASP A 94 -15.450 13.066 -35.149 1.00 38.66 O
+ATOM 626 OD2 ASP A 94 -15.767 14.189 -37.006 1.00 45.50 O
+ATOM 627 N ALA A 95 -17.524 9.059 -36.661 1.00 25.56 N
+ATOM 628 CA ALA A 95 -18.366 8.235 -37.507 1.00 30.44 C
+ATOM 629 C ALA A 95 -18.850 9.067 -38.700 1.00 31.00 C
+ATOM 630 O ALA A 95 -18.778 10.301 -38.677 1.00 30.08 O
+ATOM 631 CB ALA A 95 -19.547 7.685 -36.704 1.00 31.46 C
+ATOM 632 N PRO A 96 -19.333 8.416 -39.763 1.00 30.29 N
+ATOM 633 CA PRO A 96 -19.765 9.172 -40.948 1.00 34.20 C
+ATOM 634 C PRO A 96 -20.887 10.156 -40.634 1.00 37.93 C
+ATOM 635 O PRO A 96 -21.746 9.908 -39.786 1.00 40.63 O
+ATOM 636 CB PRO A 96 -20.237 8.079 -41.913 1.00 35.23 C
+ATOM 637 CG PRO A 96 -19.466 6.879 -41.517 1.00 32.60 C
+ATOM 638 CD PRO A 96 -19.217 6.972 -40.044 1.00 26.31 C
+ATOM 639 N SER A 97 -20.859 11.286 -41.339 1.00 43.92 N
+ATOM 640 CA SER A 97 -21.828 12.363 -41.161 1.00 49.34 C
+ATOM 641 C SER A 97 -23.116 12.074 -41.920 1.00 58.13 C
+ATOM 642 O SER A 97 -23.645 10.965 -41.859 1.00 61.26 O
+ATOM 643 CB SER A 97 -21.233 13.692 -41.627 1.00 48.48 C
+TER 644 SER A 97
+HETATM 645 C TAM _ 1 -5.008 7.100 -20.937 1.00 45.49 C
+HETATM 646 C1 TAM _ 1 -3.929 6.201 -20.301 1.00 42.74 C
+HETATM 647 C2 TAM _ 1 -5.103 6.739 -22.449 1.00 39.31 C
+HETATM 648 C3 TAM _ 1 -6.390 6.813 -20.248 1.00 44.73 C
+HETATM 649 C4 TAM _ 1 -2.791 5.942 -21.284 1.00 42.57 C
+HETATM 650 C5 TAM _ 1 -5.000 8.022 -23.348 1.00 52.93 C
+HETATM 651 C6 TAM _ 1 -7.542 7.738 -20.753 1.00 35.01 C
+HETATM 652 N TAM _ 1 -4.644 8.486 -20.787 1.00 43.36 N
+HETATM 653 O4 TAM _ 1 -1.638 5.668 -20.525 1.00 50.94 O
+HETATM 654 O5 TAM _ 1 -6.287 8.491 -23.547 1.00 40.47 O
+HETATM 655 O6 TAM _ 1 -8.714 7.302 -20.143 1.00 31.15 O
+HETATM 656 S SO4 _ 2 0.000 -4.906 -18.096 0.50147.75 S
+HETATM 657 O1 SO4 _ 2 0.245 -4.323 -19.414 0.50148.50 O
+HETATM 658 O2 SO4 _ 2 -0.962 -5.755 -18.793 0.50147.60 O
+HETATM 659 O3 SO4 _ 2 0.963 -5.754 -17.400 0.50147.60 O
+HETATM 660 O4 SO4 _ 2 -0.246 -4.322 -16.779 0.50148.51 O
+HETATM 661 S SO4 _ 3 -15.695 -11.632 -20.562 1.00 54.09 S
+HETATM 662 O1 SO4 _ 3 -14.755 -11.006 -21.486 1.00 67.80 O
+HETATM 663 O2 SO4 _ 3 -16.646 -12.424 -21.344 1.00 67.28 O
+HETATM 664 O3 SO4 _ 3 -14.973 -12.476 -19.614 1.00 60.65 O
+HETATM 665 O4 SO4 _ 3 -16.414 -10.603 -19.809 1.00 62.31 O
+HETATM 666 S SO4 _ 4 -8.330 2.054 -13.679 1.00110.59 S
+HETATM 667 O1 SO4 _ 4 -6.968 1.934 -14.189 1.00111.71 O
+HETATM 668 O2 SO4 _ 4 -9.222 1.187 -14.446 1.00110.06 O
+HETATM 669 O3 SO4 _ 4 -8.355 1.663 -12.270 1.00109.88 O
+HETATM 670 O4 SO4 _ 4 -8.769 3.441 -13.814 1.00109.99 O
+HETATM 671 C TAM _ 5 5.008 7.100 -15.254 1.00 45.49 C
+HETATM 672 C1 TAM _ 5 3.929 6.201 -15.890 1.00 42.74 C
+HETATM 673 C2 TAM _ 5 5.103 6.739 -13.742 1.00 39.31 C
+HETATM 674 C3 TAM _ 5 6.390 6.813 -15.943 1.00 44.73 C
+HETATM 675 C4 TAM _ 5 2.791 5.942 -14.907 1.00 42.57 C
+HETATM 676 C5 TAM _ 5 5.000 8.022 -12.843 1.00 52.93 C
+HETATM 677 C6 TAM _ 5 7.542 7.738 -15.438 1.00 35.01 C
+HETATM 678 N TAM _ 5 4.644 8.486 -15.404 1.00 43.36 N
+HETATM 679 O4 TAM _ 5 1.638 5.668 -15.666 1.00 50.94 O
+HETATM 680 O5 TAM _ 5 6.287 8.491 -12.644 1.00 40.47 O
+HETATM 681 O6 TAM _ 5 8.714 7.302 -16.048 1.00 31.15 O
+HETATM 682 S SO4 _ 6 0.000 -4.906 -18.096 0.50147.75 S
+HETATM 683 O1 SO4 _ 6 -0.245 -4.323 -16.777 0.50148.50 O
+HETATM 684 O2 SO4 _ 6 0.962 -5.755 -17.398 0.50147.60 O
+HETATM 685 O3 SO4 _ 6 -0.963 -5.754 -18.791 0.50147.60 O
+HETATM 686 O4 SO4 _ 6 0.246 -4.322 -19.412 0.50148.51 O
+HETATM 687 S SO4 _ 7 15.695 -11.632 -15.629 1.00 54.09 S
+HETATM 688 O1 SO4 _ 7 14.755 -11.006 -14.705 1.00 67.80 O
+HETATM 689 O2 SO4 _ 7 16.646 -12.424 -14.847 1.00 67.28 O
+HETATM 690 O3 SO4 _ 7 14.973 -12.476 -16.577 1.00 60.65 O
+HETATM 691 O4 SO4 _ 7 16.414 -10.603 -16.382 1.00 62.31 O
+HETATM 692 S SO4 _ 8 8.330 2.054 -22.512 1.00110.59 S
+HETATM 693 O1 SO4 _ 8 6.968 1.934 -22.002 1.00111.71 O
+HETATM 694 O2 SO4 _ 8 9.222 1.187 -21.745 1.00110.06 O
+HETATM 695 O3 SO4 _ 8 8.355 1.663 -23.921 1.00109.88 O
+HETATM 696 O4 SO4 _ 8 8.769 3.441 -22.377 1.00109.99 O
+ATOM 697 N GLU B 18 -20.833 -9.854 -21.767 1.00 59.73 N
+ATOM 698 CA GLU B 18 -19.460 -10.251 -22.044 1.00 54.51 C
+ATOM 699 C GLU B 18 -18.618 -9.011 -22.267 1.00 55.20 C
+ATOM 700 O GLU B 18 -18.284 -8.294 -21.324 1.00 58.98 O
+ATOM 701 CB GLU B 18 -19.377 -11.168 -23.272 1.00 46.65 C
+ATOM 702 N ILE B 19 -18.298 -8.746 -23.534 1.00 43.27 N
+ATOM 703 CA ILE B 19 -17.388 -7.648 -23.836 1.00 26.93 C
+ATOM 704 C ILE B 19 -18.061 -6.296 -23.625 1.00 28.83 C
+ATOM 705 O ILE B 19 -17.393 -5.312 -23.282 1.00 26.02 O
+ATOM 706 CB ILE B 19 -16.851 -7.787 -25.267 1.00 27.23 C
+ATOM 707 CG1 ILE B 19 -16.261 -9.186 -25.458 1.00 44.67 C
+ATOM 708 CG2 ILE B 19 -15.778 -6.750 -25.523 1.00 27.80 C
+ATOM 709 CD1 ILE B 19 -15.312 -9.609 -24.352 1.00 49.78 C
+ATOM 710 N GLU B 20 -19.379 -6.218 -23.808 1.00 30.57 N
+ATOM 711 CA GLU B 20 -20.054 -4.926 -23.673 1.00 24.83 C
+ATOM 712 C GLU B 20 -19.851 -4.350 -22.275 1.00 24.47 C
+ATOM 713 O GLU B 20 -19.693 -3.135 -22.111 1.00 28.16 O
+ATOM 714 CB GLU B 20 -21.540 -5.086 -24.001 1.00 23.68 C
+ATOM 715 CG GLU B 20 -22.374 -3.839 -23.751 1.00 27.06 C
+ATOM 716 CD GLU B 20 -23.860 -4.079 -23.956 1.00 33.76 C
+ATOM 717 OE1 GLU B 20 -24.242 -5.218 -24.284 1.00 39.80 O
+ATOM 718 OE2 GLU B 20 -24.657 -3.134 -23.779 1.00 30.60 O
+ATOM 719 N SER B 21 -19.816 -5.210 -21.261 1.00 26.20 N
+ATOM 720 CA SER B 21 -19.585 -4.744 -19.901 1.00 31.13 C
+ATOM 721 C SER B 21 -18.217 -4.089 -19.773 1.00 29.42 C
+ATOM 722 O SER B 21 -18.082 -3.041 -19.133 1.00 27.78 O
+ATOM 723 CB SER B 21 -19.717 -5.907 -18.923 1.00 40.97 C
+ATOM 724 OG SER B 21 -19.166 -7.093 -19.470 1.00 54.65 O
+ATOM 725 N LEU B 22 -17.193 -4.690 -20.386 1.00 25.62 N
+ATOM 726 CA LEU B 22 -15.856 -4.101 -20.353 1.00 23.64 C
+ATOM 727 C LEU B 22 -15.800 -2.806 -21.138 1.00 24.37 C
+ATOM 728 O LEU B 22 -15.068 -1.888 -20.758 1.00 22.28 O
+ATOM 729 CB LEU B 22 -14.823 -5.092 -20.901 1.00 22.76 C
+ATOM 730 CG LEU B 22 -14.638 -6.374 -20.093 1.00 27.22 C
+ATOM 731 CD1 LEU B 22 -13.531 -7.229 -20.688 1.00 32.62 C
+ATOM 732 CD2 LEU B 22 -14.342 -6.018 -18.636 1.00 32.26 C
+ATOM 733 N ALA B 23 -16.571 -2.702 -22.223 1.00 21.11 N
+ATOM 734 CA ALA B 23 -16.595 -1.455 -22.984 1.00 22.37 C
+ATOM 735 C ALA B 23 -17.275 -0.343 -22.198 1.00 24.22 C
+ATOM 736 O ALA B 23 -16.806 0.799 -22.190 1.00 20.82 O
+ATOM 737 CB ALA B 23 -17.300 -1.668 -24.322 1.00 22.59 C
+ATOM 738 N ARG B 24 -18.392 -0.652 -21.545 1.00 20.63 N
+ATOM 739 CA ARG B 24 -19.038 0.349 -20.700 1.00 21.17 C
+ATOM 740 C ARG B 24 -18.130 0.760 -19.555 1.00 24.94 C
+ATOM 741 O ARG B 24 -18.048 1.943 -19.209 1.00 26.85 O
+ATOM 742 CB ARG B 24 -20.357 -0.182 -20.159 1.00 25.42 C
+ATOM 743 CG ARG B 24 -21.445 -0.265 -21.189 1.00 23.58 C
+ATOM 744 CD ARG B 24 -22.733 -0.767 -20.581 1.00 24.41 C
+ATOM 745 NE ARG B 24 -23.702 -1.017 -21.644 1.00 29.44 N
+ATOM 746 CZ ARG B 24 -24.451 -0.073 -22.198 1.00 28.64 C
+ATOM 747 NH1 ARG B 24 -24.376 1.178 -21.749 1.00 25.96 N
+ATOM 748 NH2 ARG B 24 -25.290 -0.376 -23.183 1.00 28.16 N
+ATOM 749 N TYR B 25 -17.447 -0.206 -18.946 1.00 25.76 N
+ATOM 750 CA TYR B 25 -16.478 0.142 -17.922 1.00 22.53 C
+ATOM 751 C TYR B 25 -15.416 1.078 -18.482 1.00 26.95 C
+ATOM 752 O TYR B 25 -15.029 2.057 -17.831 1.00 24.08 O
+ATOM 753 CB TYR B 25 -15.856 -1.129 -17.357 1.00 22.06 C
+ATOM 754 CG TYR B 25 -14.592 -0.901 -16.587 1.00 24.75 C
+ATOM 755 CD1 TYR B 25 -14.612 -0.425 -15.292 1.00 24.48 C
+ATOM 756 CD2 TYR B 25 -13.363 -1.183 -17.160 1.00 28.39 C
+ATOM 757 CE1 TYR B 25 -13.439 -0.223 -14.589 1.00 27.58 C
+ATOM 758 CE2 TYR B 25 -12.197 -0.974 -16.474 1.00 28.38 C
+ATOM 759 CZ TYR B 25 -12.234 -0.500 -15.194 1.00 30.63 C
+ATOM 760 OH TYR B 25 -11.053 -0.304 -14.522 1.00 33.87 O
+ATOM 761 N ALA B 26 -14.922 0.787 -19.687 1.00 23.65 N
+ATOM 762 CA ALA B 26 -13.870 1.617 -20.267 1.00 20.18 C
+ATOM 763 C ALA B 26 -14.360 3.041 -20.459 1.00 19.45 C
+ATOM 764 O ALA B 26 -13.665 4.002 -20.121 1.00 20.64 O
+ATOM 765 CB ALA B 26 -13.408 1.041 -21.600 1.00 20.94 C
+ATOM 766 N VAL B 27 -15.553 3.190 -21.022 1.00 20.22 N
+ATOM 767 CA VAL B 27 -16.111 4.524 -21.219 1.00 18.25 C
+ATOM 768 C VAL B 27 -16.329 5.199 -19.875 1.00 23.00 C
+ATOM 769 O VAL B 27 -16.022 6.383 -19.704 1.00 25.13 O
+ATOM 770 CB VAL B 27 -17.420 4.438 -22.026 1.00 21.46 C
+ATOM 771 CG1 VAL B 27 -18.142 5.779 -22.035 1.00 21.93 C
+ATOM 772 CG2 VAL B 27 -17.108 3.973 -23.436 1.00 19.52 C
+ATOM 773 N ASP B 28 -16.890 4.455 -18.911 1.00 23.32 N
+ATOM 774 CA ASP B 28 -17.131 4.998 -17.576 1.00 26.80 C
+ATOM 775 C ASP B 28 -15.832 5.497 -16.955 1.00 29.91 C
+ATOM 776 O ASP B 28 -15.787 6.601 -16.398 1.00 28.59 O
+ATOM 777 CB ASP B 28 -17.771 3.946 -16.656 1.00 29.00 C
+ATOM 778 CG ASP B 28 -19.238 3.611 -17.012 1.00 42.46 C
+ATOM 779 OD1 ASP B 28 -19.901 4.387 -17.757 1.00 39.80 O
+ATOM 780 OD2 ASP B 28 -19.725 2.547 -16.516 1.00 34.53 O
+ATOM 781 N GLU B 29 -14.763 4.685 -17.027 1.00 25.68 N
+ATOM 782 CA GLU B 29 -13.488 5.083 -16.432 1.00 27.84 C
+ATOM 783 C GLU B 29 -12.895 6.273 -17.160 1.00 27.10 C
+ATOM 784 O GLU B 29 -12.332 7.179 -16.533 1.00 30.20 O
+ATOM 785 CB GLU B 29 -12.489 3.921 -16.453 1.00 30.24 C
+ATOM 786 CG GLU B 29 -12.705 2.928 -15.378 1.00 31.70 C
+ATOM 787 CD GLU B 29 -12.578 3.536 -14.003 1.00 38.06 C
+ATOM 788 OE1 GLU B 29 -11.502 4.081 -13.674 1.00 46.50 O
+ATOM 789 OE2 GLU B 29 -13.556 3.485 -13.241 1.00 35.49 O
+ATOM 790 N HIS B 30 -13.002 6.277 -18.484 1.00 27.68 N
+ATOM 791 CA HIS B 30 -12.527 7.414 -19.255 1.00 24.82 C
+ATOM 792 C HIS B 30 -13.292 8.669 -18.867 1.00 21.68 C
+ATOM 793 O HIS B 30 -12.690 9.716 -18.603 1.00 29.03 O
+ATOM 794 CB HIS B 30 -12.671 7.123 -20.750 1.00 26.72 C
+ATOM 795 CG HIS B 30 -12.041 8.158 -21.620 1.00 25.21 C
+ATOM 796 ND1 HIS B 30 -10.678 8.373 -21.645 1.00 27.16 N
+ATOM 797 CD2 HIS B 30 -12.580 9.054 -22.481 1.00 27.61 C
+ATOM 798 CE1 HIS B 30 -10.405 9.352 -22.489 1.00 29.93 C
+ATOM 799 NE2 HIS B 30 -11.542 9.781 -23.011 1.00 30.39 N
+ATOM 800 N ASN B 31 -14.625 8.566 -18.777 1.00 26.62 N
+ATOM 801 CA ASN B 31 -15.438 9.721 -18.397 1.00 25.04 C
+ATOM 802 C ASN B 31 -15.076 10.224 -17.008 1.00 32.13 C
+ATOM 803 O ASN B 31 -14.958 11.438 -16.791 1.00 33.04 O
+ATOM 804 CB ASN B 31 -16.923 9.363 -18.451 1.00 27.98 C
+ATOM 805 CG ASN B 31 -17.480 9.373 -19.861 1.00 26.54 C
+ATOM 806 OD1 ASN B 31 -16.926 10.011 -20.756 1.00 25.96 O
+ATOM 807 ND2 ASN B 31 -18.587 8.666 -20.062 1.00 23.93 N
+ATOM 808 N LYS B 32 -14.902 9.304 -16.053 1.00 29.36 N
+ATOM 809 CA LYS B 32 -14.544 9.681 -14.690 1.00 37.57 C
+ATOM 810 C LYS B 32 -13.199 10.396 -14.637 1.00 29.43 C
+ATOM 811 O LYS B 32 -12.995 11.280 -13.792 1.00 34.09 O
+ATOM 812 CB LYS B 32 -14.517 8.432 -13.804 1.00 39.28 C
+ATOM 813 CG LYS B 32 -15.028 8.642 -12.387 1.00 48.13 C
+ATOM 814 CD LYS B 32 -14.440 7.621 -11.411 1.00 47.90 C
+ATOM 815 CE LYS B 32 -14.387 6.216 -12.005 1.00 49.12 C
+ATOM 816 NZ LYS B 32 -14.613 5.170 -10.960 1.00 53.45 N
+ATOM 817 N LYS B 33 -12.280 10.041 -15.534 1.00 35.11 N
+ATOM 818 CA LYS B 33 -10.951 10.640 -15.527 1.00 35.33 C
+ATOM 819 C LYS B 33 -10.997 12.116 -15.885 1.00 41.37 C
+ATOM 820 O LYS B 33 -10.356 12.940 -15.229 1.00 44.37 O
+ATOM 821 CB LYS B 33 -10.028 9.898 -16.493 1.00 50.89 C
+ATOM 822 CG LYS B 33 -8.776 10.698 -16.898 1.00 57.22 C
+ATOM 823 CD LYS B 33 -8.455 10.539 -18.390 1.00 57.61 C
+ATOM 824 CE LYS B 33 -7.079 11.094 -18.751 1.00 62.27 C
+ATOM 825 NZ LYS B 33 -6.793 10.915 -20.206 1.00 59.57 N
+ATOM 826 N GLN B 34 -11.717 12.472 -16.946 1.00 39.13 N
+ATOM 827 CA GLN B 34 -11.662 13.837 -17.455 1.00 39.85 C
+ATOM 828 C GLN B 34 -12.990 14.572 -17.323 1.00 33.35 C
+ATOM 829 O GLN B 34 -13.111 15.702 -17.813 1.00 35.19 O
+ATOM 830 CB GLN B 34 -11.201 13.830 -18.914 1.00 39.28 C
+ATOM 831 CG GLN B 34 -12.032 12.930 -19.800 1.00 40.60 C
+ATOM 832 CD GLN B 34 -11.569 12.966 -21.246 1.00 40.28 C
+ATOM 833 OE1 GLN B 34 -10.490 13.470 -21.550 1.00 48.32 O
+ATOM 834 NE2 GLN B 34 -12.393 12.449 -22.144 1.00 37.26 N
+ATOM 835 N ASN B 35 -13.981 13.961 -16.671 1.00 33.29 N
+ATOM 836 CA ASN B 35 -15.309 14.557 -16.500 1.00 34.19 C
+ATOM 837 C ASN B 35 -16.001 14.779 -17.845 1.00 31.09 C
+ATOM 838 O ASN B 35 -16.709 15.770 -18.044 1.00 30.95 O
+ATOM 839 CB ASN B 35 -15.232 15.863 -15.700 1.00 37.39 C
+ATOM 840 CG ASN B 35 -14.965 15.623 -14.228 1.00 36.85 C
+ATOM 841 OD1 ASN B 35 -15.161 14.512 -13.733 1.00 40.25 O
+ATOM 842 ND2 ASN B 35 -14.517 16.661 -13.518 1.00 39.53 N
+ATOM 843 N SER B 36 -15.812 13.848 -18.773 1.00 30.64 N
+ATOM 844 CA SER B 36 -16.568 13.873 -20.017 1.00 28.96 C
+ATOM 845 C SER B 36 -17.829 13.017 -19.881 1.00 29.71 C
+ATOM 846 O SER B 36 -17.997 12.266 -18.922 1.00 34.09 O
+ATOM 847 CB SER B 36 -15.695 13.408 -21.188 1.00 27.98 C
+ATOM 848 OG SER B 36 -15.138 12.120 -20.962 1.00 28.87 O
+ATOM 849 N LEU B 37 -18.743 13.152 -20.847 1.00 24.40 N
+ATOM 850 CA LEU B 37 -19.922 12.290 -20.919 1.00 35.10 C
+ATOM 851 C LEU B 37 -20.013 11.675 -22.313 1.00 24.87 C
+ATOM 852 O LEU B 37 -20.966 11.887 -23.064 1.00 23.69 O
+ATOM 853 CB LEU B 37 -21.227 13.026 -20.567 1.00 41.39 C
+ATOM 854 CG LEU B 37 -22.490 12.117 -20.515 1.00 48.87 C
+ATOM 855 CD1 LEU B 37 -22.324 10.941 -19.552 1.00 48.02 C
+ATOM 856 CD2 LEU B 37 -23.784 12.878 -20.224 1.00 54.12 C
+ATOM 857 N LEU B 38 -18.978 10.925 -22.684 1.00 20.75 N
+ATOM 858 CA LEU B 38 -19.132 10.007 -23.801 1.00 19.04 C
+ATOM 859 C LEU B 38 -20.283 9.070 -23.472 1.00 22.62 C
+ATOM 860 O LEU B 38 -20.369 8.551 -22.351 1.00 25.00 O
+ATOM 861 CB LEU B 38 -17.861 9.189 -24.031 1.00 20.46 C
+ATOM 862 CG LEU B 38 -16.601 9.893 -24.501 1.00 27.53 C
+ATOM 863 CD1 LEU B 38 -15.613 8.836 -24.956 1.00 25.80 C
+ATOM 864 CD2 LEU B 38 -16.952 10.808 -25.622 1.00 35.50 C
+ATOM 865 N GLN B 39 -21.165 8.875 -24.435 1.00 23.59 N
+ATOM 866 CA GLN B 39 -22.336 8.020 -24.280 1.00 22.23 C
+ATOM 867 C GLN B 39 -22.111 6.773 -25.134 1.00 22.96 C
+ATOM 868 O GLN B 39 -22.242 6.806 -26.359 1.00 26.45 O
+ATOM 869 CB GLN B 39 -23.597 8.793 -24.644 1.00 21.99 C
+ATOM 870 CG GLN B 39 -23.906 9.806 -23.555 1.00 26.97 C
+ATOM 871 CD GLN B 39 -24.887 10.899 -23.959 1.00 32.98 C
+ATOM 872 OE1 GLN B 39 -25.422 10.907 -25.060 1.00 33.59 O
+ATOM 873 NE2 GLN B 39 -25.118 11.837 -23.047 1.00 41.93 N
+ATOM 874 N PHE B 40 -21.778 5.672 -24.461 1.00 19.64 N
+ATOM 875 CA PHE B 40 -21.524 4.408 -25.139 1.00 20.08 C
+ATOM 876 C PHE B 40 -22.680 4.056 -26.061 1.00 22.49 C
+ATOM 877 O PHE B 40 -23.848 4.166 -25.680 1.00 23.59 O
+ATOM 878 CB PHE B 40 -21.341 3.297 -24.107 1.00 19.83 C
+ATOM 879 CG PHE B 40 -21.245 1.906 -24.714 1.00 19.57 C
+ATOM 880 CD1 PHE B 40 -20.069 1.463 -25.286 1.00 21.76 C
+ATOM 881 CD2 PHE B 40 -22.350 1.063 -24.716 1.00 23.48 C
+ATOM 882 CE1 PHE B 40 -19.975 0.188 -25.845 1.00 19.62 C
+ATOM 883 CE2 PHE B 40 -22.268 -0.209 -25.273 1.00 21.16 C
+ATOM 884 CZ PHE B 40 -21.079 -0.647 -25.825 1.00 19.65 C
+ATOM 885 N GLU B 41 -22.347 3.636 -27.281 1.00 19.78 N
+ATOM 886 CA GLU B 41 -23.330 3.174 -28.246 1.00 21.81 C
+ATOM 887 C GLU B 41 -23.220 1.672 -28.494 1.00 23.34 C
+ATOM 888 O GLU B 41 -24.190 0.948 -28.272 1.00 25.19 O
+ATOM 889 CB GLU B 41 -23.181 3.958 -29.552 1.00 26.82 C
+ATOM 890 CG GLU B 41 -24.267 3.683 -30.550 1.00 36.48 C
+ATOM 891 CD GLU B 41 -25.630 4.256 -30.146 1.00 47.50 C
+ATOM 892 OE1 GLU B 41 -25.686 5.267 -29.408 1.00 44.61 O
+ATOM 893 OE2 GLU B 41 -26.653 3.676 -30.568 1.00 50.94 O
+ATOM 894 N LYS B 42 -22.068 1.178 -28.937 1.00 20.25 N
+ATOM 895 CA LYS B 42 -21.935 -0.252 -29.203 1.00 23.66 C
+ATOM 896 C LYS B 42 -20.467 -0.613 -29.364 1.00 21.42 C
+ATOM 897 O LYS B 42 -19.617 0.244 -29.628 1.00 20.99 O
+ATOM 898 CB LYS B 42 -22.707 -0.667 -30.457 1.00 24.04 C
+ATOM 899 CG LYS B 42 -21.911 -0.509 -31.767 1.00 27.70 C
+ATOM 900 CD LYS B 42 -22.706 -1.012 -32.985 1.00 28.60 C
+ATOM 901 CE LYS B 42 -21.813 -1.162 -34.220 1.00 26.01 C
+ATOM 902 NZ LYS B 42 -22.544 -1.732 -35.392 1.00 26.58 N
+ATOM 903 N VAL B 43 -20.189 -1.908 -29.228 1.00 20.20 N
+ATOM 904 CA VAL B 43 -18.886 -2.461 -29.575 1.00 15.92 C
+ATOM 905 C VAL B 43 -18.892 -2.777 -31.065 1.00 23.20 C
+ATOM 906 O VAL B 43 -19.850 -3.376 -31.582 1.00 21.48 O
+ATOM 907 CB VAL B 43 -18.574 -3.720 -28.754 1.00 19.58 C
+ATOM 908 CG1 VAL B 43 -17.278 -4.392 -29.269 1.00 20.09 C
+ATOM 909 CG2 VAL B 43 -18.471 -3.373 -27.278 1.00 20.55 C
+ATOM 910 N VAL B 44 -17.849 -2.340 -31.757 1.00 18.64 N
+ATOM 911 CA VAL B 44 -17.679 -2.649 -33.174 1.00 16.37 C
+ATOM 912 C VAL B 44 -16.966 -3.976 -33.347 1.00 15.48 C
+ATOM 913 O VAL B 44 -17.396 -4.833 -34.120 1.00 19.29 O
+ATOM 914 CB VAL B 44 -16.899 -1.504 -33.860 1.00 16.12 C
+ATOM 915 CG1 VAL B 44 -16.599 -1.836 -35.321 1.00 17.47 C
+ATOM 916 CG2 VAL B 44 -17.682 -0.175 -33.740 1.00 17.79 C
+ATOM 917 N ASN B 45 -15.862 -4.163 -32.626 0.57 18.49 N
+ATOM 918 CA ASN B 45 -15.016 -5.346 -32.735 0.57 20.48 C
+ATOM 919 C ASN B 45 -14.048 -5.362 -31.562 0.57 22.81 C
+ATOM 920 O ASN B 45 -13.615 -4.306 -31.099 0.57 18.82 O
+ATOM 921 CB ASN B 45 -14.231 -5.359 -34.051 0.57 23.74 C
+ATOM 922 CG ASN B 45 -13.033 -6.301 -34.002 0.57 25.71 C
+ATOM 923 OD1 ASN B 45 -11.920 -5.896 -33.645 0.57 23.17 O
+ATOM 924 ND2 ASN B 45 -13.265 -7.571 -34.315 0.57 28.12 N
+ATOM 925 N THR B 46 -13.689 -6.567 -31.101 1.00 21.30 N
+ATOM 926 CA THR B 46 -12.702 -6.718 -30.054 1.00 19.22 C
+ATOM 927 C THR B 46 -11.607 -7.647 -30.550 1.00 22.88 C
+ATOM 928 O THR B 46 -11.902 -8.673 -31.169 1.00 22.60 O
+ATOM 929 CB THR B 46 -13.322 -7.284 -28.777 1.00 26.24 C
+ATOM 930 OG1 THR B 46 -14.510 -6.559 -28.471 1.00 33.78 O
+ATOM 931 CG2 THR B 46 -12.354 -7.171 -27.607 1.00 27.67 C
+ATOM 932 N LYS B 47 -10.355 -7.246 -30.331 1.00 21.06 N
+ATOM 933 CA LYS B 47 -9.203 -8.128 -30.408 1.00 26.49 C
+ATOM 934 C LYS B 47 -8.793 -8.495 -28.995 1.00 24.37 C
+ATOM 935 O LYS B 47 -8.999 -7.730 -28.057 1.00 25.44 O
+ATOM 936 CB LYS B 47 -8.015 -7.480 -31.120 1.00 27.93 C
+ATOM 937 CG LYS B 47 -8.317 -6.876 -32.472 1.00 33.84 C
+ATOM 938 CD LYS B 47 -8.992 -7.862 -33.410 1.00 39.27 C
+ATOM 939 CE LYS B 47 -7.992 -8.637 -34.231 1.00 47.18 C
+ATOM 940 NZ LYS B 47 -8.494 -10.005 -34.511 1.00 52.94 N
+ATOM 941 N GLN B 48 -8.217 -9.670 -28.820 1.00 27.41 N
+ATOM 942 CA GLN B 48 -7.788 -9.986 -27.471 1.00 27.61 C
+ATOM 943 C GLN B 48 -6.395 -10.568 -27.489 1.00 32.36 C
+ATOM 944 O GLN B 48 -5.984 -11.226 -28.445 1.00 37.77 O
+ATOM 945 CB GLN B 48 -8.764 -10.904 -26.744 1.00 37.03 C
+ATOM 946 CG GLN B 48 -9.199 -12.127 -27.469 1.00 46.82 C
+ATOM 947 CD GLN B 48 -10.277 -12.852 -26.696 1.00 49.26 C
+ATOM 948 OE1 GLN B 48 -11.468 -12.640 -26.923 1.00 52.52 O
+ATOM 949 NE2 GLN B 48 -9.863 -13.688 -25.748 1.00 48.90 N
+ATOM 950 N GLN B 49 -5.663 -10.272 -26.425 1.00 31.68 N
+ATOM 951 CA GLN B 49 -4.255 -10.608 -26.331 1.00 38.64 C
+ATOM 952 C GLN B 49 -4.050 -11.276 -24.980 1.00 30.75 C
+ATOM 953 O GLN B 49 -4.472 -10.744 -23.947 1.00 29.50 O
+ATOM 954 CB GLN B 49 -3.410 -9.336 -26.518 1.00 45.16 C
+ATOM 955 CG GLN B 49 -2.114 -9.199 -25.725 1.00 56.79 C
+ATOM 956 CD GLN B 49 -1.568 -7.761 -25.747 1.00 62.84 C
+ATOM 957 OE1 GLN B 49 -2.091 -6.894 -26.462 1.00 60.00 O
+ATOM 958 NE2 GLN B 49 -0.494 -7.515 -24.984 1.00 58.87 N
+ATOM 959 N VAL B 50 -3.454 -12.464 -24.992 1.00 34.03 N
+ATOM 960 CA VAL B 50 -3.112 -13.121 -23.739 1.00 32.39 C
+ATOM 961 C VAL B 50 -1.988 -12.356 -23.063 1.00 32.70 C
+ATOM 962 O VAL B 50 -0.972 -12.033 -23.681 1.00 37.60 O
+ATOM 963 CB VAL B 50 -2.701 -14.579 -23.969 1.00 34.96 C
+ATOM 964 CG1 VAL B 50 -2.310 -15.186 -22.639 1.00 37.37 C
+ATOM 965 CG2 VAL B 50 -3.831 -15.348 -24.604 1.00 44.42 C
+ATOM 966 N VAL B 51 -2.168 -12.086 -21.784 1.00 24.17 N
+ATOM 967 CA VAL B 51 -1.232 -11.323 -20.977 1.00 32.13 C
+ATOM 968 C VAL B 51 -0.365 -12.310 -20.198 1.00 34.56 C
+ATOM 969 O VAL B 51 -0.882 -13.208 -19.522 1.00 32.20 O
+ATOM 970 CB VAL B 51 -2.025 -10.351 -20.085 1.00 32.60 C
+ATOM 971 CG1 VAL B 51 -1.342 -10.027 -18.832 1.00 43.90 C
+ATOM 972 CG2 VAL B 51 -2.275 -9.104 -20.863 1.00 39.21 C
+ATOM 973 N SER B 52 0.956 -12.202 -20.352 1.00 26.69 N
+ATOM 974 CA SER B 52 1.870 -13.116 -19.684 1.00 26.43 C
+ATOM 975 C SER B 52 3.193 -12.406 -19.412 1.00 28.81 C
+ATOM 976 O SER B 52 3.399 -11.253 -19.800 1.00 29.32 O
+ATOM 977 CB SER B 52 2.097 -14.391 -20.512 1.00 27.34 C
+ATOM 978 OG SER B 52 2.874 -14.131 -21.671 1.00 33.48 O
+ATOM 979 N GLY B 53 4.090 -13.113 -18.742 1.00 30.56 N
+ATOM 980 CA GLY B 53 5.357 -12.534 -18.337 1.00 33.42 C
+ATOM 981 C GLY B 53 5.374 -12.186 -16.863 1.00 33.66 C
+ATOM 982 O GLY B 53 4.569 -12.672 -16.067 1.00 32.27 O
+ATOM 983 N THR B 54 6.305 -11.308 -16.501 1.00 19.86 N
+ATOM 984 CA THR B 54 6.531 -10.938 -15.111 1.00 20.29 C
+ATOM 985 C THR B 54 6.577 -9.428 -14.962 1.00 20.48 C
+ATOM 986 O THR B 54 7.174 -8.741 -15.794 1.00 19.00 O
+ATOM 987 CB THR B 54 7.864 -11.534 -14.595 1.00 20.16 C
+ATOM 988 OG1 THR B 54 7.909 -12.935 -14.896 1.00 25.46 O
+ATOM 989 CG2 THR B 54 7.985 -11.358 -13.097 1.00 24.53 C
+ATOM 990 N ILE B 55 5.951 -8.909 -13.902 1.00 18.58 N
+ATOM 991 CA ILE B 55 6.175 -7.531 -13.474 1.00 15.67 C
+ATOM 992 C ILE B 55 7.165 -7.573 -12.322 1.00 16.72 C
+ATOM 993 O ILE B 55 6.944 -8.278 -11.329 1.00 19.79 O
+ATOM 994 CB ILE B 55 4.873 -6.829 -13.058 1.00 21.10 C
+ATOM 995 CG1 ILE B 55 4.057 -6.453 -14.291 1.00 26.36 C
+ATOM 996 CG2 ILE B 55 5.193 -5.519 -12.350 1.00 23.71 C
+ATOM 997 CD1 ILE B 55 2.706 -5.858 -13.950 1.00 37.29 C
+ATOM 998 N TYR B 56 8.265 -6.839 -12.465 1.00 16.90 N
+ATOM 999 CA TYR B 56 9.251 -6.680 -11.411 1.00 17.55 C
+ATOM 1000 C TYR B 56 8.996 -5.336 -10.751 1.00 17.88 C
+ATOM 1001 O TYR B 56 8.928 -4.317 -11.435 1.00 18.84 O
+ATOM 1002 CB TYR B 56 10.662 -6.762 -11.989 1.00 15.70 C
+ATOM 1003 CG TYR B 56 10.957 -8.122 -12.544 1.00 20.06 C
+ATOM 1004 CD1 TYR B 56 11.454 -9.119 -11.728 1.00 22.83 C
+ATOM 1005 CD2 TYR B 56 10.702 -8.432 -13.884 1.00 17.97 C
+ATOM 1006 CE1 TYR B 56 11.716 -10.368 -12.218 1.00 27.61 C
+ATOM 1007 CE2 TYR B 56 10.970 -9.698 -14.381 1.00 22.19 C
+ATOM 1008 CZ TYR B 56 11.477 -10.657 -13.544 1.00 27.21 C
+ATOM 1009 OH TYR B 56 11.743 -11.932 -14.006 1.00 29.00 O
+ATOM 1010 N ILE B 57 8.770 -5.349 -9.442 1.00 18.30 N
+ATOM 1011 CA ILE B 57 8.607 -4.127 -8.669 1.00 15.75 C
+ATOM 1012 C ILE B 57 9.947 -3.901 -7.986 1.00 19.06 C
+ATOM 1013 O ILE B 57 10.284 -4.566 -7.001 1.00 17.64 O
+ATOM 1014 CB ILE B 57 7.435 -4.232 -7.689 1.00 19.74 C
+ATOM 1015 CG1 ILE B 57 6.139 -4.489 -8.469 1.00 23.74 C
+ATOM 1016 CG2 ILE B 57 7.288 -2.949 -6.930 1.00 22.62 C
+ATOM 1017 CD1 ILE B 57 5.547 -5.859 -8.296 1.00 32.53 C
+ATOM 1018 N ILE B 58 10.742 -3.001 -8.562 1.00 19.09 N
+ATOM 1019 CA ILE B 58 12.149 -2.836 -8.217 1.00 15.89 C
+ATOM 1020 C ILE B 58 12.321 -1.596 -7.356 1.00 16.21 C
+ATOM 1021 O ILE B 58 12.063 -0.480 -7.812 1.00 20.04 O
+ATOM 1022 CB ILE B 58 13.023 -2.720 -9.474 1.00 16.68 C
+ATOM 1023 CG1 ILE B 58 12.685 -3.829 -10.476 1.00 20.79 C
+ATOM 1024 CG2 ILE B 58 14.514 -2.744 -9.080 1.00 17.50 C
+ATOM 1025 CD1 ILE B 58 13.352 -3.637 -11.838 1.00 20.21 C
+ATOM 1026 N THR B 59 12.787 -1.784 -6.123 1.00 15.86 N
+ATOM 1027 CA THR B 59 13.208 -0.660 -5.291 1.00 13.88 C
+ATOM 1028 C THR B 59 14.688 -0.448 -5.553 1.00 17.32 C
+ATOM 1029 O THR B 59 15.471 -1.394 -5.438 1.00 19.31 O
+ATOM 1030 CB THR B 59 12.980 -0.955 -3.806 1.00 17.96 C
+ATOM 1031 OG1 THR B 59 11.605 -1.309 -3.594 1.00 17.93 O
+ATOM 1032 CG2 THR B 59 13.328 0.270 -2.938 1.00 20.24 C
+ATOM 1033 N LEU B 60 15.071 0.777 -5.899 1.00 18.18 N
+ATOM 1034 CA LEU B 60 16.437 1.019 -6.331 1.00 15.68 C
+ATOM 1035 C LEU B 60 16.902 2.363 -5.788 1.00 14.63 C
+ATOM 1036 O LEU B 60 16.096 3.246 -5.480 1.00 18.20 O
+ATOM 1037 CB LEU B 60 16.546 0.981 -7.865 1.00 17.77 C
+ATOM 1038 CG LEU B 60 15.682 1.969 -8.670 1.00 17.81 C
+ATOM 1039 CD1 LEU B 60 16.426 3.267 -8.969 1.00 16.99 C
+ATOM 1040 CD2 LEU B 60 15.229 1.346 -9.979 1.00 17.98 C
+ATOM 1041 N GLU B 61 18.221 2.502 -5.675 1.00 16.02 N
+ATOM 1042 CA GLU B 61 18.857 3.767 -5.327 1.00 18.04 C
+ATOM 1043 C GLU B 61 19.371 4.440 -6.588 1.00 22.72 C
+ATOM 1044 O GLU B 61 19.956 3.786 -7.452 1.00 19.24 O
+ATOM 1045 CB GLU B 61 20.015 3.539 -4.349 1.00 18.20 C
+ATOM 1046 CG GLU B 61 19.535 3.154 -2.957 1.00 20.28 C
+ATOM 1047 CD GLU B 61 20.644 2.637 -2.063 1.00 28.24 C
+ATOM 1048 OE1 GLU B 61 21.807 2.565 -2.526 1.00 26.56 O
+ATOM 1049 OE2 GLU B 61 20.346 2.273 -0.903 1.00 24.05 O
+ATOM 1050 N ALA B 62 19.187 5.755 -6.680 1.00 19.46 N
+ATOM 1051 CA ALA B 62 19.768 6.498 -7.781 1.00 19.17 C
+ATOM 1052 C ALA B 62 20.057 7.905 -7.295 1.00 21.89 C
+ATOM 1053 O ALA B 62 19.380 8.418 -6.399 1.00 20.78 O
+ATOM 1054 CB ALA B 62 18.854 6.530 -9.015 1.00 21.51 C
+ATOM 1055 N VAL B 63 21.075 8.514 -7.884 1.00 24.24 N
+ATOM 1056 CA VAL B 63 21.535 9.829 -7.469 1.00 22.92 C
+ATOM 1057 C VAL B 63 20.889 10.870 -8.371 1.00 31.20 C
+ATOM 1058 O VAL B 63 20.898 10.735 -9.602 1.00 29.84 O
+ATOM 1059 CB VAL B 63 23.069 9.915 -7.521 1.00 28.21 C
+ATOM 1060 CG1 VAL B 63 23.533 11.310 -7.219 1.00 27.88 C
+ATOM 1061 CG2 VAL B 63 23.653 8.930 -6.531 1.00 27.39 C
+ATOM 1062 N ASP B 64 20.333 11.911 -7.759 1.00 31.04 N
+ATOM 1063 CA ASP B 64 19.627 12.975 -8.466 1.00 31.30 C
+ATOM 1064 C ASP B 64 20.247 14.287 -8.025 1.00 31.56 C
+ATOM 1065 O ASP B 64 20.188 14.631 -6.842 1.00 32.83 O
+ATOM 1066 CB ASP B 64 18.128 12.935 -8.149 1.00 43.59 C
+ATOM 1067 CG ASP B 64 17.361 14.101 -8.747 1.00 51.56 C
+ATOM 1068 OD1 ASP B 64 17.762 14.629 -9.810 1.00 54.36 O
+ATOM 1069 OD2 ASP B 64 16.338 14.478 -8.143 1.00 49.55 O
+ATOM 1070 N GLY B 65 20.868 14.992 -8.963 1.00 36.73 N
+ATOM 1071 CA GLY B 65 21.508 16.255 -8.628 1.00 42.24 C
+ATOM 1072 C GLY B 65 22.420 16.162 -7.425 1.00 46.27 C
+ATOM 1073 O GLY B 65 22.447 17.077 -6.597 1.00 45.40 O
+ATOM 1074 N GLY B 66 23.145 15.057 -7.297 1.00 35.38 N
+ATOM 1075 CA GLY B 66 24.111 14.915 -6.226 1.00 38.52 C
+ATOM 1076 C GLY B 66 23.581 14.332 -4.933 1.00 38.78 C
+ATOM 1077 O GLY B 66 24.364 14.146 -3.989 1.00 43.31 O
+ATOM 1078 N LYS B 67 22.288 14.044 -4.846 1.00 33.02 N
+ATOM 1079 CA LYS B 67 21.706 13.467 -3.645 1.00 29.76 C
+ATOM 1080 C LYS B 67 21.166 12.085 -3.973 1.00 27.47 C
+ATOM 1081 O LYS B 67 20.449 11.918 -4.967 1.00 25.18 O
+ATOM 1082 CB LYS B 67 20.596 14.360 -3.090 1.00 34.59 C
+ATOM 1083 CG LYS B 67 19.955 13.826 -1.808 1.00 38.69 C
+ATOM 1084 N LYS B 68 21.490 11.101 -3.132 1.00 24.86 N
+ATOM 1085 CA LYS B 68 21.001 9.747 -3.348 1.00 20.31 C
+ATOM 1086 C LYS B 68 19.559 9.626 -2.873 1.00 20.97 C
+ATOM 1087 O LYS B 68 19.226 10.015 -1.748 1.00 24.13 O
+ATOM 1088 CB LYS B 68 21.868 8.725 -2.619 1.00 23.83 C
+ATOM 1089 CG LYS B 68 21.559 7.277 -3.037 1.00 27.28 C
+ATOM 1090 CD LYS B 68 22.708 6.337 -2.690 1.00 35.26 C
+ATOM 1091 CE LYS B 68 22.601 5.806 -1.271 1.00 34.76 C
+ATOM 1092 NZ LYS B 68 23.873 5.140 -0.859 1.00 38.10 N
+ATOM 1093 N LYS B 69 18.710 9.079 -3.731 1.00 24.96 N
+ATOM 1094 CA LYS B 69 17.302 8.896 -3.430 1.00 23.29 C
+ATOM 1095 C LYS B 69 16.896 7.469 -3.755 1.00 23.18 C
+ATOM 1096 O LYS B 69 17.635 6.716 -4.399 1.00 22.88 O
+ATOM 1097 CB LYS B 69 16.450 9.888 -4.217 1.00 21.95 C
+ATOM 1098 CG LYS B 69 16.874 11.325 -3.930 1.00 21.60 C
+ATOM 1099 CD LYS B 69 16.099 12.311 -4.753 1.00 27.04 C
+ATOM 1100 CE LYS B 69 16.674 13.696 -4.551 1.00 32.58 C
+ATOM 1101 NZ LYS B 69 16.027 14.702 -5.425 1.00 40.07 N
+ATOM 1102 N VAL B 70 15.695 7.108 -3.311 1.00 18.50 N
+ATOM 1103 CA VAL B 70 15.154 5.769 -3.494 1.00 19.64 C
+ATOM 1104 C VAL B 70 13.915 5.870 -4.366 1.00 19.63 C
+ATOM 1105 O VAL B 70 13.053 6.730 -4.136 1.00 19.33 O
+ATOM 1106 CB VAL B 70 14.821 5.105 -2.149 1.00 19.50 C
+ATOM 1107 CG1 VAL B 70 14.130 3.742 -2.369 1.00 18.12 C
+ATOM 1108 CG2 VAL B 70 16.085 4.987 -1.301 1.00 22.56 C
+ATOM 1109 N TYR B 71 13.827 4.980 -5.350 1.00 16.74 N
+ATOM 1110 CA TYR B 71 12.747 4.970 -6.325 1.00 17.46 C
+ATOM 1111 C TYR B 71 12.147 3.580 -6.408 1.00 18.81 C
+ATOM 1112 O TYR B 71 12.783 2.585 -6.071 1.00 17.84 O
+ATOM 1113 CB TYR B 71 13.252 5.365 -7.708 1.00 17.70 C
+ATOM 1114 CG TYR B 71 13.855 6.726 -7.718 1.00 19.76 C
+ATOM 1115 CD1 TYR B 71 13.078 7.850 -7.996 1.00 19.69 C
+ATOM 1116 CD2 TYR B 71 15.203 6.910 -7.441 1.00 20.15 C
+ATOM 1117 CE1 TYR B 71 13.628 9.117 -7.994 1.00 19.31 C
+ATOM 1118 CE2 TYR B 71 15.763 8.176 -7.434 1.00 20.27 C
+ATOM 1119 CZ TYR B 71 14.972 9.278 -7.712 1.00 24.10 C
+ATOM 1120 OH TYR B 71 15.529 10.543 -7.705 1.00 26.74 O
+ATOM 1121 N GLU B 72 10.913 3.519 -6.892 1.00 18.63 N
+ATOM 1122 CA GLU B 72 10.276 2.247 -7.208 1.00 18.47 C
+ATOM 1123 C GLU B 72 9.918 2.232 -8.686 1.00 19.05 C
+ATOM 1124 O GLU B 72 9.227 3.137 -9.167 1.00 20.48 O
+ATOM 1125 CB GLU B 72 9.029 2.040 -6.352 1.00 18.50 C
+ATOM 1126 CG GLU B 72 8.375 0.694 -6.587 1.00 21.43 C
+ATOM 1127 CD GLU B 72 7.094 0.566 -5.820 1.00 27.54 C
+ATOM 1128 OE1 GLU B 72 7.178 0.248 -4.614 1.00 30.58 O
+ATOM 1129 OE2 GLU B 72 6.014 0.792 -6.408 1.00 31.45 O
+ATOM 1130 N ALA B 73 10.383 1.208 -9.397 1.00 16.65 N
+ATOM 1131 CA ALA B 73 10.118 1.026 -10.818 1.00 14.22 C
+ATOM 1132 C ALA B 73 9.347 -0.273 -11.002 1.00 20.22 C
+ATOM 1133 O ALA B 73 9.653 -1.271 -10.355 1.00 22.59 O
+ATOM 1134 CB ALA B 73 11.433 0.964 -11.622 1.00 17.59 C
+ATOM 1135 N LYS B 74 8.337 -0.258 -11.863 1.00 16.72 N
+ATOM 1136 CA LYS B 74 7.612 -1.470 -12.224 1.00 17.13 C
+ATOM 1137 C LYS B 74 7.903 -1.736 -13.693 1.00 17.69 C
+ATOM 1138 O LYS B 74 7.526 -0.935 -14.562 1.00 20.01 O
+ATOM 1139 CB LYS B 74 6.114 -1.321 -11.963 1.00 17.83 C
+ATOM 1140 CG LYS B 74 5.829 -0.987 -10.519 1.00 20.67 C
+ATOM 1141 CD LYS B 74 4.350 -1.076 -10.178 1.00 27.61 C
+ATOM 1142 CE LYS B 74 4.109 -0.508 -8.789 1.00 29.50 C
+ATOM 1143 NZ LYS B 74 2.659 -0.401 -8.499 1.00 35.56 N
+ATOM 1144 N VAL B 75 8.594 -2.840 -13.966 1.00 16.49 N
+ATOM 1145 CA VAL B 75 9.009 -3.202 -15.313 1.00 14.25 C
+ATOM 1146 C VAL B 75 8.364 -4.536 -15.683 1.00 19.45 C
+ATOM 1147 O VAL B 75 8.506 -5.521 -14.954 1.00 17.80 O
+ATOM 1148 CB VAL B 75 10.541 -3.292 -15.418 1.00 20.04 C
+ATOM 1149 CG1 VAL B 75 10.931 -3.770 -16.806 1.00 21.92 C
+ATOM 1150 CG2 VAL B 75 11.166 -1.936 -15.104 1.00 19.24 C
+ATOM 1151 N TRP B 76 7.656 -4.562 -16.815 1.00 18.68 N
+ATOM 1152 CA TRP B 76 7.074 -5.794 -17.361 1.00 16.77 C
+ATOM 1153 C TRP B 76 8.069 -6.459 -18.303 1.00 19.49 C
+ATOM 1154 O TRP B 76 8.597 -5.807 -19.211 1.00 22.90 O
+ATOM 1155 CB TRP B 76 5.788 -5.453 -18.115 1.00 17.17 C
+ATOM 1156 CG TRP B 76 5.039 -6.579 -18.755 1.00 20.72 C
+ATOM 1157 CD1 TRP B 76 5.100 -7.915 -18.448 1.00 22.13 C
+ATOM 1158 CD2 TRP B 76 4.089 -6.451 -19.813 1.00 21.87 C
+ATOM 1159 NE1 TRP B 76 4.220 -8.622 -19.254 1.00 18.53 N
+ATOM 1160 CE2 TRP B 76 3.605 -7.744 -20.109 1.00 18.85 C
+ATOM 1161 CE3 TRP B 76 3.601 -5.363 -20.545 1.00 22.30 C
+ATOM 1162 CZ2 TRP B 76 2.653 -7.976 -21.098 1.00 24.75 C
+ATOM 1163 CZ3 TRP B 76 2.657 -5.599 -21.531 1.00 30.67 C
+ATOM 1164 CH2 TRP B 76 2.191 -6.893 -21.796 1.00 30.22 C
+ATOM 1165 N GLU B 77 8.319 -7.751 -18.104 1.00 20.39 N
+ATOM 1166 CA GLU B 77 9.216 -8.464 -18.995 1.00 20.49 C
+ATOM 1167 C GLU B 77 8.554 -9.709 -19.555 1.00 23.23 C
+ATOM 1168 O GLU B 77 7.860 -10.437 -18.833 1.00 20.70 O
+ATOM 1169 CB GLU B 77 10.523 -8.860 -18.298 1.00 22.44 C
+ATOM 1170 CG GLU B 77 11.609 -9.166 -19.325 1.00 27.22 C
+ATOM 1171 CD GLU B 77 12.861 -9.759 -18.723 1.00 35.45 C
+ATOM 1172 OE1 GLU B 77 12.782 -10.496 -17.710 1.00 35.35 O
+ATOM 1173 OE2 GLU B 77 13.932 -9.501 -19.302 1.00 42.06 O
+ATOM 1174 N LYS B 78 8.799 -9.958 -20.847 1.00 26.62 N
+ATOM 1175 CA LYS B 78 8.496 -11.221 -21.519 1.00 25.15 C
+ATOM 1176 C LYS B 78 9.802 -11.656 -22.160 1.00 32.85 C
+ATOM 1177 O LYS B 78 10.038 -11.401 -23.355 1.00 31.30 O
+ATOM 1178 CB LYS B 78 7.384 -11.070 -22.555 1.00 25.43 C
+ATOM 1179 CG LYS B 78 6.046 -10.686 -21.931 1.00 24.73 C
+ATOM 1180 CD LYS B 78 4.879 -10.918 -22.888 1.00 31.04 C
+ATOM 1181 CE LYS B 78 4.534 -9.647 -23.627 1.00 36.71 C
+ATOM 1182 NZ LYS B 78 3.494 -9.912 -24.674 1.00 45.09 N
+ATOM 1183 N PRO B 79 10.682 -12.321 -21.406 1.00 31.40 N
+ATOM 1184 CA PRO B 79 12.060 -12.504 -21.880 1.00 34.88 C
+ATOM 1185 C PRO B 79 12.178 -13.383 -23.112 1.00 36.33 C
+ATOM 1186 O PRO B 79 13.081 -13.155 -23.926 1.00 40.11 O
+ATOM 1187 CB PRO B 79 12.761 -13.135 -20.671 1.00 38.25 C
+ATOM 1188 CG PRO B 79 11.659 -13.755 -19.869 1.00 38.44 C
+ATOM 1189 CD PRO B 79 10.471 -12.869 -20.056 1.00 29.06 C
+ATOM 1190 N TRP B 80 11.313 -14.390 -23.269 1.00 38.91 N
+ATOM 1191 CA TRP B 80 11.362 -15.231 -24.458 1.00 35.56 C
+ATOM 1192 C TRP B 80 11.070 -14.453 -25.729 1.00 43.09 C
+ATOM 1193 O TRP B 80 11.327 -14.965 -26.824 1.00 42.75 O
+ATOM 1194 CB TRP B 80 10.371 -16.385 -24.339 1.00 36.42 C
+ATOM 1195 CG TRP B 80 8.944 -15.963 -24.370 1.00 33.93 C
+ATOM 1196 CD1 TRP B 80 8.107 -15.942 -25.452 1.00 36.06 C
+ATOM 1197 CD2 TRP B 80 8.176 -15.498 -23.260 1.00 31.14 C
+ATOM 1198 NE1 TRP B 80 6.860 -15.503 -25.075 1.00 38.28 N
+ATOM 1199 CE2 TRP B 80 6.879 -15.221 -23.735 1.00 36.45 C
+ATOM 1200 CE3 TRP B 80 8.448 -15.325 -21.905 1.00 29.80 C
+ATOM 1201 CZ2 TRP B 80 5.867 -14.754 -22.902 1.00 35.07 C
+ATOM 1202 CZ3 TRP B 80 7.445 -14.854 -21.080 1.00 27.66 C
+ATOM 1203 CH2 TRP B 80 6.172 -14.577 -21.579 1.00 28.68 C
+ATOM 1204 N MET B 81 10.518 -13.250 -25.610 1.00 39.19 N
+ATOM 1205 CA MET B 81 10.272 -12.355 -26.731 1.00 39.83 C
+ATOM 1206 C MET B 81 11.249 -11.199 -26.784 1.00 39.94 C
+ATOM 1207 O MET B 81 11.085 -10.325 -27.638 1.00 44.88 O
+ATOM 1208 CB MET B 81 8.874 -11.739 -26.652 1.00 44.43 C
+ATOM 1209 CG MET B 81 7.701 -12.620 -26.880 1.00 52.26 C
+ATOM 1210 SD MET B 81 6.291 -11.527 -26.631 1.00 50.33 S
+ATOM 1211 CE MET B 81 6.702 -10.210 -27.780 1.00 52.28 C
+ATOM 1212 N ASN B 82 12.205 -11.130 -25.855 1.00 39.71 N
+ATOM 1213 CA ASN B 82 13.089 -9.972 -25.708 1.00 49.46 C
+ATOM 1214 C ASN B 82 12.289 -8.678 -25.525 1.00 48.39 C
+ATOM 1215 O ASN B 82 12.667 -7.610 -26.016 1.00 49.82 O
+ATOM 1216 CB ASN B 82 14.062 -9.869 -26.888 1.00 53.94 C
+ATOM 1217 CG ASN B 82 14.854 -11.150 -27.102 1.00 59.50 C
+ATOM 1218 OD1 ASN B 82 15.487 -11.664 -26.176 1.00 66.96 O
+ATOM 1219 ND2 ASN B 82 14.827 -11.667 -28.326 1.00 60.35 N
+ATOM 1220 N PHE B 83 11.187 -8.771 -24.785 1.00 37.70 N
+ATOM 1221 CA PHE B 83 10.283 -7.654 -24.557 1.00 28.86 C
+ATOM 1222 C PHE B 83 10.424 -7.133 -23.128 1.00 27.30 C
+ATOM 1223 O PHE B 83 10.486 -7.912 -22.169 1.00 27.60 O
+ATOM 1224 CB PHE B 83 8.837 -8.092 -24.832 1.00 29.92 C
+ATOM 1225 CG PHE B 83 7.788 -7.083 -24.409 1.00 28.82 C
+ATOM 1226 CD1 PHE B 83 7.313 -6.143 -25.306 1.00 32.18 C
+ATOM 1227 CD2 PHE B 83 7.265 -7.097 -23.122 1.00 27.43 C
+ATOM 1228 CE1 PHE B 83 6.352 -5.227 -24.924 1.00 31.77 C
+ATOM 1229 CE2 PHE B 83 6.298 -6.175 -22.740 1.00 31.62 C
+ATOM 1230 CZ PHE B 83 5.854 -5.241 -23.641 1.00 30.00 C
+ATOM 1231 N LYS B 84 10.497 -5.811 -22.984 1.00 26.81 N
+ATOM 1232 CA LYS B 84 10.399 -5.205 -21.663 1.00 25.95 C
+ATOM 1233 C LYS B 84 9.752 -3.835 -21.810 1.00 26.89 C
+ATOM 1234 O LYS B 84 9.852 -3.196 -22.861 1.00 29.81 O
+ATOM 1235 CB LYS B 84 11.755 -5.095 -20.964 1.00 28.88 C
+ATOM 1236 CG LYS B 84 12.835 -4.442 -21.805 1.00 30.02 C
+ATOM 1237 CD LYS B 84 14.187 -4.533 -21.133 1.00 30.32 C
+ATOM 1238 CE LYS B 84 15.279 -3.913 -21.999 1.00 34.50 C
+ATOM 1239 NZ LYS B 84 15.525 -4.651 -23.271 1.00 33.36 N
+ATOM 1240 N GLU B 85 9.061 -3.403 -20.761 1.00 22.86 N
+ATOM 1241 CA GLU B 85 8.309 -2.158 -20.830 1.00 21.60 C
+ATOM 1242 C GLU B 85 8.202 -1.565 -19.434 1.00 22.22 C
+ATOM 1243 O GLU B 85 7.726 -2.230 -18.513 1.00 21.60 O
+ATOM 1244 CB GLU B 85 6.922 -2.410 -21.426 1.00 23.05 C
+ATOM 1245 CG GLU B 85 6.047 -1.194 -21.556 1.00 28.34 C
+ATOM 1246 CD GLU B 85 4.673 -1.540 -22.133 1.00 31.50 C
+ATOM 1247 OE1 GLU B 85 4.511 -1.511 -23.375 1.00 39.33 O
+ATOM 1248 OE2 GLU B 85 3.759 -1.844 -21.343 1.00 33.05 O
+ATOM 1249 N LEU B 86 8.635 -0.313 -19.278 1.00 20.62 N
+ATOM 1250 CA LEU B 86 8.453 0.381 -18.012 1.00 19.99 C
+ATOM 1251 C LEU B 86 6.995 0.762 -17.832 1.00 22.65 C
+ATOM 1252 O LEU B 86 6.418 1.443 -18.683 1.00 24.51 O
+ATOM 1253 CB LEU B 86 9.328 1.640 -17.952 1.00 19.48 C
+ATOM 1254 CG LEU B 86 9.190 2.431 -16.649 1.00 19.37 C
+ATOM 1255 CD1 LEU B 86 9.778 1.668 -15.498 1.00 20.71 C
+ATOM 1256 CD2 LEU B 86 9.900 3.785 -16.765 1.00 22.30 C
+ATOM 1257 N GLN B 87 6.402 0.334 -16.713 1.00 21.61 N
+ATOM 1258 CA GLN B 87 4.998 0.597 -16.410 1.00 25.21 C
+ATOM 1259 C GLN B 87 4.804 1.784 -15.482 1.00 24.71 C
+ATOM 1260 O GLN B 87 3.814 2.515 -15.605 1.00 26.35 O
+ATOM 1261 CB GLN B 87 4.339 -0.626 -15.755 1.00 21.32 C
+ATOM 1262 CG GLN B 87 4.452 -1.939 -16.502 1.00 26.02 C
+ATOM 1263 CD GLN B 87 3.794 -1.917 -17.844 1.00 34.95 C
+ATOM 1264 OE1 GLN B 87 2.570 -1.896 -17.955 1.00 41.41 O
+ATOM 1265 NE2 GLN B 87 4.604 -1.933 -18.886 1.00 34.91 N
+ATOM 1266 N GLU B 88 5.720 1.971 -14.539 1.00 21.02 N
+ATOM 1267 CA GLU B 88 5.547 2.970 -13.502 1.00 24.38 C
+ATOM 1268 C GLU B 88 6.916 3.266 -12.905 1.00 22.32 C
+ATOM 1269 O GLU B 88 7.778 2.390 -12.850 1.00 20.29 O
+ATOM 1270 CB GLU B 88 4.583 2.456 -12.438 1.00 28.84 C
+ATOM 1271 CG GLU B 88 4.066 3.482 -11.482 1.00 47.62 C
+ATOM 1272 CD GLU B 88 3.132 2.854 -10.475 1.00 60.53 C
+ATOM 1273 OE1 GLU B 88 3.195 3.233 -9.281 1.00 66.99 O
+ATOM 1274 OE2 GLU B 88 2.354 1.960 -10.888 1.00 53.55 O
+ATOM 1275 N PHE B 89 7.118 4.512 -12.480 1.00 22.71 N
+ATOM 1276 CA PHE B 89 8.397 4.899 -11.885 1.00 19.89 C
+ATOM 1277 C PHE B 89 8.110 6.055 -10.942 1.00 20.31 C
+ATOM 1278 O PHE B 89 7.611 7.090 -11.389 1.00 23.73 O
+ATOM 1279 CB PHE B 89 9.406 5.313 -12.963 1.00 18.76 C
+ATOM 1280 CG PHE B 89 10.830 5.422 -12.465 1.00 19.48 C
+ATOM 1281 CD1 PHE B 89 11.764 4.446 -12.769 1.00 20.39 C
+ATOM 1282 CD2 PHE B 89 11.235 6.535 -11.712 1.00 23.74 C
+ATOM 1283 CE1 PHE B 89 13.072 4.546 -12.314 1.00 21.03 C
+ATOM 1284 CE2 PHE B 89 12.533 6.640 -11.251 1.00 21.29 C
+ATOM 1285 CZ PHE B 89 13.455 5.633 -11.556 1.00 19.94 C
+ATOM 1286 N LYS B 90 8.391 5.884 -9.649 1.00 21.53 N
+ATOM 1287 CA LYS B 90 8.086 6.932 -8.688 1.00 23.18 C
+ATOM 1288 C LYS B 90 9.194 7.078 -7.658 1.00 19.35 C
+ATOM 1289 O LYS B 90 9.923 6.135 -7.347 1.00 23.89 O
+ATOM 1290 CB LYS B 90 6.749 6.688 -7.963 1.00 28.01 C
+ATOM 1291 CG LYS B 90 6.752 5.520 -6.995 1.00 28.87 C
+ATOM 1292 CD LYS B 90 5.368 5.327 -6.369 1.00 41.25 C
+ATOM 1293 CE LYS B 90 5.427 4.395 -5.162 1.00 47.17 C
+ATOM 1294 NZ LYS B 90 4.101 3.788 -4.813 1.00 49.35 N
+ATOM 1295 N LEU B 91 9.297 8.293 -7.139 1.00 21.41 N
+ATOM 1296 CA LEU B 91 10.164 8.576 -6.013 1.00 19.14 C
+ATOM 1297 C LEU B 91 9.570 7.987 -4.747 1.00 25.27 C
+ATOM 1298 O LEU B 91 8.385 8.188 -4.458 1.00 26.88 O
+ATOM 1299 CB LEU B 91 10.308 10.092 -5.857 1.00 21.48 C
+ATOM 1300 CG LEU B 91 11.056 10.626 -4.645 1.00 25.55 C
+ATOM 1301 CD1 LEU B 91 12.541 10.259 -4.760 1.00 21.74 C
+ATOM 1302 CD2 LEU B 91 10.857 12.133 -4.526 1.00 28.32 C
+ATOM 1303 N ILE B 92 10.391 7.258 -3.997 1.00 22.74 N
+ATOM 1304 CA ILE B 92 10.039 6.886 -2.631 1.00 21.51 C
+ATOM 1305 C ILE B 92 10.491 7.942 -1.637 1.00 21.91 C
+ATOM 1306 O ILE B 92 9.699 8.436 -0.833 1.00 25.67 O
+ATOM 1307 CB ILE B 92 10.634 5.511 -2.281 1.00 21.21 C
+ATOM 1308 CG1 ILE B 92 10.029 4.434 -3.177 1.00 24.13 C
+ATOM 1309 CG2 ILE B 92 10.416 5.211 -0.803 1.00 26.73 C
+ATOM 1310 CD1 ILE B 92 8.559 4.201 -2.950 1.00 34.19 C
+ATOM 1311 N GLY B 93 11.758 8.322 -1.681 1.00 21.70 N
+ATOM 1312 CA GLY B 93 12.231 9.363 -0.790 1.00 23.10 C
+ATOM 1313 C GLY B 93 13.740 9.448 -0.817 1.00 25.92 C
+ATOM 1314 O GLY B 93 14.417 8.718 -1.542 1.00 23.21 O
+ATOM 1315 N ASP B 94 14.244 10.376 -0.013 1.00 29.34 N
+ATOM 1316 CA ASP B 94 15.676 10.575 0.139 1.00 26.93 C
+ATOM 1317 C ASP B 94 16.304 9.399 0.867 1.00 28.84 C
+ATOM 1318 O ASP B 94 15.715 8.831 1.793 1.00 29.53 O
+ATOM 1319 CB ASP B 94 15.958 11.844 0.950 1.00 29.67 C
+ATOM 1320 CG ASP B 94 15.704 13.118 0.178 1.00 35.36 C
+ATOM 1321 OD1 ASP B 94 15.450 13.066 -1.042 1.00 38.66 O
+ATOM 1322 OD2 ASP B 94 15.767 14.189 0.815 1.00 45.50 O
+ATOM 1323 N ALA B 95 17.524 9.059 0.470 1.00 25.56 N
+ATOM 1324 CA ALA B 95 18.366 8.235 1.316 1.00 30.44 C
+ATOM 1325 C ALA B 95 18.850 9.067 2.509 1.00 31.00 C
+ATOM 1326 O ALA B 95 18.778 10.301 2.486 1.00 30.08 O
+ATOM 1327 CB ALA B 95 19.547 7.685 0.513 1.00 31.46 C
+ATOM 1328 N PRO B 96 19.333 8.416 3.572 1.00 30.29 N
+ATOM 1329 CA PRO B 96 19.765 9.172 4.757 1.00 34.20 C
+ATOM 1330 C PRO B 96 20.887 10.156 4.443 1.00 37.93 C
+ATOM 1331 O PRO B 96 21.746 9.908 3.595 1.00 40.63 O
+ATOM 1332 CB PRO B 96 20.237 8.079 5.722 1.00 35.23 C
+ATOM 1333 CG PRO B 96 19.466 6.879 5.326 1.00 32.60 C
+ATOM 1334 CD PRO B 96 19.217 6.972 3.853 1.00 26.31 C
+ATOM 1335 N SER B 97 20.859 11.286 5.147 1.00 43.92 N
+ATOM 1336 CA SER B 97 21.828 12.363 4.970 1.00 49.34 C
+ATOM 1337 C SER B 97 23.116 12.074 5.729 1.00 58.13 C
+ATOM 1338 O SER B 97 23.645 10.965 5.667 1.00 61.26 O
+ATOM 1339 CB SER B 97 21.233 13.692 5.436 1.00 48.48 C
+TER 1340 SER B 97
+CONECT 645 646 647 648 652
+CONECT 646 645 649
+CONECT 647 645 650
+CONECT 648 645 651
+CONECT 649 646 653
+CONECT 650 647 654
+CONECT 651 648 655
+CONECT 652 645
+CONECT 653 649
+CONECT 654 650
+CONECT 655 651
+CONECT 656 657 658 659 660
+CONECT 657 656
+CONECT 658 656
+CONECT 659 656
+CONECT 660 656
+CONECT 661 662 663 664 665
+CONECT 662 661
+CONECT 663 661
+CONECT 664 661
+CONECT 665 661
+CONECT 666 667 668 669 670
+CONECT 667 666
+CONECT 668 666
+CONECT 669 666
+CONECT 670 666
+CONECT 671 672 673 674 678
+CONECT 672 671 675
+CONECT 673 671 676
+CONECT 674 671 677
+CONECT 675 672 679
+CONECT 676 673 680
+CONECT 677 674 681
+CONECT 678 671
+CONECT 679 675
+CONECT 680 676
+CONECT 681 677
+CONECT 682 683 684 685 686
+CONECT 683 682
+CONECT 684 682
+CONECT 685 682
+CONECT 686 682
+CONECT 687 688 689 690 691
+CONECT 688 687
+CONECT 689 687
+CONECT 690 687
+CONECT 691 687
+CONECT 692 693 694 695 696
+CONECT 693 692
+CONECT 694 692
+CONECT 695 692
+CONECT 696 692
+END
diff --git a/modules/seq/alg/doc/seqalg.rst b/modules/seq/alg/doc/seqalg.rst
index c7af50a44f50d035e027d06d8e9d3c5b33f15338..9a5470fa4e95b541446d552d13879f9a3506cfd5 100644
--- a/modules/seq/alg/doc/seqalg.rst
+++ b/modules/seq/alg/doc/seqalg.rst
@@ -435,6 +435,20 @@ differences between the structures.
:type d_map: :class:`DistanceMap`
:raises: Exception if *d_map* has no entries.
+.. function:: CreateMeanlDDTHA(d_map)
+
+ :returns: lDDT calculation based on CA carbons of the structures with lddt
+ distance threshold of 15 Angstrom and distance difference thresholds
+ of [0.5, 1.0, 2.0, 4.0]. The reported values for a certain structure
+ are the mean per-residue lDDT values given all other structures as
+ reference. Structures are in the same order as passed when creating
+ *d_map*.
+
+ :rtype: :class:`MeanlDDT`
+ :param d_map: Distance map as created with :func:`CreateDistanceMap`.
+ :type d_map: :class:`DistanceMap`
+ :raises: Exception if *d_map* has no entries.
+
.. class:: Distances
Container used by :class:`DistanceMap` to store a pair wise distance for each
@@ -572,6 +586,15 @@ differences between the structures.
:returns: A list of :meth:`GetSize` lists with :meth:`GetSize` variances.
:rtype: :class:`list` of :class:`list` of :class:`float`
+ .. method:: GetSubData(num_res_to_avg)
+
+ Gets subset of data in this map by averaging neighboring values for
+ *num_res_to_avg* residues.
+
+ :returns: A list of ceil(:meth:`GetSize`/*num_res_to_avg*) lists with
+ ceil(:meth:`GetSize`/*num_res_to_avg*) variances.
+ :rtype: :class:`list` of :class:`list` of :class:`float`
+
.. class:: Dist2Mean
Container returned by :func:`CreateDist2Mean`.
@@ -631,6 +654,23 @@ differences between the structures.
:meth:`GetNumStructures` distances.
:rtype: :class:`list` of :class:`list` of :class:`float`
+ .. method:: GetSubData(num_res_to_avg)
+
+ Gets subset of data in this map by averaging neighboring values for
+ *num_res_to_avg* residues.
+
+ :returns: A list of ceil(:meth:`GetNumResidues`/*num_res_to_avg*) lists with
+ :meth:`GetNumStructures` distances.
+ :rtype: :class:`list` of :class:`list` of :class:`float`
+
+
+.. class:: MeanlDDT
+
+ Container returned by :func:`CreateMeanlDDTHA`.
+ Stores mean lDDT values for :meth:`GetNumResidues` residues of
+ :meth:`GetNumStructures` structures.
+ Has the exact same functionality and behaviour as :class:`Dist2Mean`
+
HMM Algorithms
--------------------------------------------------------------------------------
diff --git a/modules/seq/alg/pymod/wrap_seq_alg.cc b/modules/seq/alg/pymod/wrap_seq_alg.cc
index 6bab6aa5f00236c7c60ce7baccf998c9d0d52405..f9562d5b21eaaecbc60c027d90635dae82c2caf6 100644
--- a/modules/seq/alg/pymod/wrap_seq_alg.cc
+++ b/modules/seq/alg/pymod/wrap_seq_alg.cc
@@ -38,6 +38,8 @@
#include <ost/seq/alg/hmm_pseudo_counts.hh>
#include <ost/seq/alg/hmm_score.hh>
+#include <algorithm>
+
using namespace boost::python;
using namespace ost::seq;
using namespace ost::seq::alg;
@@ -79,6 +81,51 @@ list DistToMeanGetData(const Dist2MeanPtr d2m) {
return GetList(*d2m, d2m->GetNumResidues(), d2m->GetNumStructures());
}
+list MeanlDDTGetData(const MeanlDDTPtr ld) {
+ return GetList(*ld, ld->GetNumResidues(), ld->GetNumStructures());
+}
+
+template <typename T>
+list GetSubList(const T& data, uint num_rows, uint num_cols, uint rows_to_avg,
+ uint cols_to_avg) {
+ if (rows_to_avg < 1 || cols_to_avg < 1) {
+ throw ost::Error("Invalid number of data to average!");
+ }
+ list ret;
+ Real n_to_avg = rows_to_avg * cols_to_avg;
+ for (uint row = 0; row < num_rows; row += rows_to_avg) {
+ list my_row;
+ for (uint col = 0; col < num_cols; col += cols_to_avg) {
+ Real avg_data = 0;
+ const uint max_row = std::min(num_rows, row + rows_to_avg);
+ const uint max_col = std::min(num_cols, col + cols_to_avg);
+ for (uint sub_row = row; sub_row < max_row; ++sub_row) {
+ for (uint sub_col = col; sub_col < max_col; ++sub_col) {
+ avg_data += data(sub_row, sub_col);
+ }
+ }
+ my_row.append(avg_data / n_to_avg);
+ }
+ ret.append(my_row);
+ }
+ return ret;
+}
+
+list VarMapGetSubData(const VarianceMapPtr v_map, uint num_res_to_avg) {
+ return GetSubList(*v_map, v_map->GetSize(), v_map->GetSize(),
+ num_res_to_avg, num_res_to_avg);
+}
+
+list DistToMeanGetSubData(const Dist2MeanPtr d2m, uint num_res_to_avg) {
+ return GetSubList(*d2m, d2m->GetNumResidues(), d2m->GetNumStructures(),
+ num_res_to_avg, 1);
+}
+
+list MeanlDDTGetSubData(const MeanlDDTPtr ld, uint num_res_to_avg) {
+ return GetSubList(*ld, ld->GetNumResidues(), ld->GetNumStructures(),
+ num_res_to_avg, 1);
+}
+
void AAPseudoCountsSimple(ProfileHandle& profile, Real a, Real b, Real c) {
AddAAPseudoCounts(profile, a, b, c);
}
@@ -187,6 +234,7 @@ void export_distance_analysis()
def("CreateDistanceMap", &CreateDistanceMap, (arg("aln")));
def("CreateVarianceMap", &CreateVarianceMap, (arg("d_map"), arg("sigma")=25));
def("CreateDist2Mean", &CreateDist2Mean, (arg("d_map")));
+ def("CreateMeanlDDTHA", &CreateMeanlDDTHA, (arg("d_map")));
class_<Distances>("Distances", no_init)
.def("GetDataSize", &Distances::GetDataSize)
@@ -220,6 +268,7 @@ void export_distance_analysis()
.def("ExportJson", &VarianceMap::ExportJson, (arg("file_name")))
.def("GetJsonString", &VarianceMap::GetJsonString)
.def("GetData", &VarMapGetData)
+ .def("GetSubData", &VarMapGetSubData, (arg("num_res_to_avg")))
;
class_<Dist2Mean, Dist2MeanPtr,
@@ -232,6 +281,20 @@ void export_distance_analysis()
.def("ExportJson", &Dist2Mean::ExportJson, (arg("file_name")))
.def("GetJsonString", &Dist2Mean::GetJsonString)
.def("GetData", &DistToMeanGetData)
+ .def("GetSubData", &DistToMeanGetSubData, (arg("num_res_to_avg")))
+ ;
+
+ class_<MeanlDDT, MeanlDDTPtr,
+ boost::noncopyable>("MeanlDDT", no_init)
+ .def("Get", &MeanlDDT::Get, (arg("i_res"), arg("i_str")))
+ .def("GetNumResidues", &MeanlDDT::GetNumResidues)
+ .def("GetNumStructures", &MeanlDDT::GetNumStructures)
+ .def("ExportDat", &MeanlDDT::ExportDat, (arg("file_name")))
+ .def("ExportCsv", &MeanlDDT::ExportCsv, (arg("file_name")))
+ .def("ExportJson", &MeanlDDT::ExportJson, (arg("file_name")))
+ .def("GetJsonString", &MeanlDDT::GetJsonString)
+ .def("GetData", &MeanlDDTGetData)
+ .def("GetSubData", &MeanlDDTGetSubData, (arg("num_res_to_avg")))
;
}
diff --git a/modules/seq/alg/src/variance_map.cc b/modules/seq/alg/src/variance_map.cc
index c50527ac3a2b9169d11ab62c6b73135c5461fd6e..047059b681a1ea807cef901a21479f4c31692b8e 100644
--- a/modules/seq/alg/src/variance_map.cc
+++ b/modules/seq/alg/src/variance_map.cc
@@ -24,6 +24,7 @@
#include <fstream>
#include <iostream>
#include <sstream>
+#include <limits>
#include <ost/mol/mol.hh>
@@ -69,6 +70,62 @@ String GetJson(const T& data, uint num_rows, uint num_cols) {
out_stream << "]";
return out_stream.str();
}
+
+
+void FilllDDTValues(const std::vector<Real>& dist_diff,
+ const std::vector<int>& ref_distances,
+ const std::vector<std::pair<int, int> >& idx_mapping,
+ std::vector<Real>& local_lddt) {
+
+ int len = dist_diff.size();
+ std::vector<int> counts(len, 0);
+ std::vector<int> total_counts(len, 0);
+
+ for(auto it = ref_distances.begin(); it != ref_distances.end(); ++it) {
+ Real diff = dist_diff[*it];
+ int fulfilled = 0;
+ fulfilled += static_cast<int>(diff < static_cast<Real>(4.0));
+ fulfilled += static_cast<int>(diff < static_cast<Real>(2.0));
+ fulfilled += static_cast<int>(diff < static_cast<Real>(1.0));
+ fulfilled += static_cast<int>(diff < static_cast<Real>(0.5));
+
+ const std::pair<int, int>& d_indices = idx_mapping[*it];
+ counts[d_indices.first] += fulfilled;
+ counts[d_indices.second] += fulfilled;
+ total_counts[d_indices.first] += 4;
+ total_counts[d_indices.second] += 4;
+ }
+
+ local_lddt.assign(len, std::numeric_limits<Real>::quiet_NaN());
+
+ for(int i = 0; i < len; ++i) {
+ if(counts[i] > 0) {
+ local_lddt[i] = static_cast<Real>(counts[i]) / total_counts[i];
+ }
+ }
+}
+
+
+void FilllDDTValues(const std::vector<Real>& dist_one,
+ const std::vector<Real>& dist_two,
+ const std::vector<int>& below_15_one,
+ const std::vector<int>& below_15_two,
+ const std::vector<std::pair<int, int> >& idx_mapping,
+ std::vector<Real>& local_lddt_one,
+ std::vector<Real>& local_lddt_two) {
+
+ // absolute dist differences are the same for both
+ std::vector<Real> dist_diff(dist_one.size());
+ for(uint i = 0; i < dist_one.size(); ++i) {
+ dist_diff[i] = std::abs(dist_one[i] - dist_two[i]);
+ }
+
+ // estimate lDDT of structure 1 with reference distances (below 15) from
+ // structure 2 and vice versa
+ FilllDDTValues(dist_diff, below_15_two, idx_mapping, local_lddt_one);
+ FilllDDTValues(dist_diff, below_15_one, idx_mapping, local_lddt_two);
+}
+
} // anon ns
///////////////////////////////////////////////////////////////////////////////
@@ -141,6 +198,39 @@ String Dist2Mean::GetJsonString() {
return GetJson(*this, num_residues_, num_structures_);
}
+void MeanlDDT::ExportDat(const String& file_name) {
+ if (values_.size() == 0) throw IntegrityError("Matrix empty");
+ // dump it
+ std::ofstream out_file(file_name.c_str());
+ if (!out_file) throw Error("The file '" + file_name + "' cannot be opened.");
+ for (uint i_res = 0; i_res < num_residues_; ++i_res) {
+ out_file << (i_res+1);
+ for (uint i_str = 0; i_str < num_structures_; ++i_str) {
+ out_file << " " << this->Get(i_res, i_str);
+ }
+ out_file << std::endl;
+ }
+ out_file.close();
+}
+
+void MeanlDDT::ExportCsv(const String& file_name) {
+ if (values_.size() == 0) throw IntegrityError("Matrix empty");
+ DumpCsv(file_name, *this, num_residues_, num_structures_);
+}
+
+void MeanlDDT::ExportJson(const String& file_name) {
+ if (values_.size() == 0) throw IntegrityError("Matrix empty");
+ std::ofstream out_file(file_name.c_str());
+ if (!out_file) throw Error("The file '" + file_name + "' cannot be opened.");
+ out_file << this->GetJsonString() << std::endl;
+ out_file.close();
+}
+
+String MeanlDDT::GetJsonString() {
+ if (values_.size() == 0) throw IntegrityError("Matrix empty");
+ return GetJson(*this, num_residues_, num_structures_);
+}
+
///////////////////////////////////////////////////////////////////////////////
// Create maps
VarianceMapPtr CreateVarianceMap(const DistanceMapPtr dmap, Real sigma) {
@@ -192,5 +282,85 @@ Dist2MeanPtr CreateDist2Mean(const DistanceMapPtr dmap) {
dist2mean->DivideBy(len);
return dist2mean;
}
+
+
+MeanlDDTPtr CreateMeanlDDTHA(const DistanceMapPtr dmap) {
+ // setup/check
+ uint nstruc = dmap->GetNumStructures();
+ uint len = dmap->GetSize();
+ if (len <= 1 || nstruc == 0) {
+ throw IntegrityError("empty distance map provided");
+ }
+
+ // the relevant pairwise distances are the off-diagonal elements from the
+ // pairwise distance matrices -> the upper half without the diagonal elements
+ uint n_off_diagonal = (len*len-len)/2;
+ // store that information in a linear layout for each structure
+ std::vector<std::vector<Real> > dist_data(dmap->GetNumStructures());
+ // keep track of distances <= 15 for lDDT calculation. Indices stored in here
+ // relate to the linear representations in dist_data
+ std::vector<std::vector<int> > below_15(dmap->GetNumStructures());
+ for(uint s_idx = 0; s_idx < nstruc; ++s_idx) {
+ // the default value is simply a very large number this will trigger a
+ // distance difference above any relevant threshold if not set
+ dist_data[s_idx].assign(n_off_diagonal, 10000000.0);
+ }
+ // keep track of which two residues are involved for each element in dist_data
+ std::vector<std::pair<int,int> > off_diagonal_mapper(n_off_diagonal);
+
+ uint off_diag_idx = 0;
+ for (uint i_res = 0; i_res < len; ++i_res) {
+ for (uint j_res = i_res + 1; j_res < len; ++j_res, ++off_diag_idx) {
+ off_diagonal_mapper[off_diag_idx] = std::make_pair(i_res, j_res);
+ const Distances& di = dmap->GetDistances(i_res, j_res);
+ for (uint k = 0; k < di.GetDataSize(); ++k) {
+ const std::pair<Real, int>& ret = di.GetDataElement(k);
+ dist_data[ret.second-1][off_diag_idx] = ret.first;
+ if(ret.first <= 15.0) {
+ below_15[ret.second-1].push_back(off_diag_idx);
+ }
+ }
+ }
+ }
+
+ std::vector<std::vector<Real> > values(nstruc);
+ std::vector<std::vector<int> > counts(nstruc);
+ for(uint i = 0; i < nstruc; ++i) {
+ values[i].assign(len, 0);
+ counts[i].assign(len, 0);
+ }
+
+ std::vector<Real> lddt_i, lddt_j;
+ for(uint i = 0; i < nstruc; ++i) {
+ for(uint j = i+1; j < nstruc; ++j) {
+ FilllDDTValues(dist_data[i], dist_data[j], below_15[i], below_15[j],
+ off_diagonal_mapper, lddt_i, lddt_j);
+ for(uint k = 0; k < len; ++k) {
+ if(!std::isnan(lddt_i[k])) {
+ values[i][k] += lddt_i[k];
+ counts[i][k] += 1;
+ }
+ if(!std::isnan(lddt_j[k])) {
+ values[j][k] += lddt_j[k];
+ counts[j][k] += 1;
+ }
+ }
+ }
+ }
+
+ MeanlDDTPtr return_ptr(new MeanlDDT(len, nstruc));
+ for(uint struc_idx = 0; struc_idx < nstruc; ++struc_idx) {
+ for(uint res_idx = 0; res_idx < len; ++res_idx) {
+ if(counts[struc_idx][res_idx] > 0) {
+ return_ptr->Set(res_idx, struc_idx,
+ values[struc_idx][res_idx]/counts[struc_idx][res_idx]);
+ }
+ }
+ }
+
+ return return_ptr;
+}
+
+
}}}
diff --git a/modules/seq/alg/src/variance_map.hh b/modules/seq/alg/src/variance_map.hh
index 6bf4780f9f7e1e35763343b1579e7189fbb36394..79b423771e4ceb6bf8c136a1a882fa39fcae25d4 100644
--- a/modules/seq/alg/src/variance_map.hh
+++ b/modules/seq/alg/src/variance_map.hh
@@ -36,8 +36,10 @@ namespace ost { namespace seq { namespace alg {
class VarianceMap;
class Dist2Mean;
+class MeanlDDT;
typedef boost::shared_ptr<VarianceMap> VarianceMapPtr;
typedef boost::shared_ptr<Dist2Mean> Dist2MeanPtr;
+typedef boost::shared_ptr<MeanlDDT> MeanlDDTPtr;
/// \brief Container for variances for each entry in a distance map.
/// Main functionality: Get/Set, Min, Max, ExportXXX
@@ -119,6 +121,51 @@ private:
std::vector<Real> values_;
};
+
+class DLLEXPORT_OST_SEQ_ALG MeanlDDT {
+public:
+ // all values initialized to 0 in constructor!
+ MeanlDDT(uint num_residues, uint num_structures)
+ : num_residues_(num_residues), num_structures_(num_structures)
+ , values_(num_residues * num_structures, 0) { }
+
+ void Set(uint i_res, uint i_str, Real val) {
+ values_[GetIndex(i_res, i_str)] = val;
+ }
+
+ Real Get(uint i_res, uint i_str) const {
+ return values_[GetIndex(i_res, i_str)];
+ }
+
+ Real& operator()(uint i_res, uint i_str) {
+ return values_[GetIndex(i_res, i_str)];
+ }
+ Real operator()(uint i_res, uint i_str) const {
+ return values_[GetIndex(i_res, i_str)];
+ }
+
+ std::vector<Real>& Data() { return values_; }
+
+ uint GetNumResidues() const { return num_residues_; }
+ uint GetNumStructures() const { return num_structures_; }
+
+ void ExportDat(const String& file_name);
+ void ExportCsv(const String& file_name);
+ void ExportJson(const String& file_name);
+ String GetJsonString();
+
+private:
+ uint GetIndex(uint i_res, uint i_str) const {
+ assert(i_res < num_residues_);
+ assert(i_str < num_structures_);
+ return (i_res * num_structures_ + i_str);
+ }
+
+ uint num_residues_;
+ uint num_structures_;
+ std::vector<Real> values_;
+};
+
/// \returns Variance measure for each entry in dmap.
/// \param dmap Distance map as created with CreateDistanceMap.
/// \param sigma Used for weighting of variance measure
@@ -132,6 +179,9 @@ CreateVarianceMap(const DistanceMapPtr dmap, Real sigma=25);
Dist2MeanPtr DLLEXPORT_OST_SEQ_ALG
CreateDist2Mean(const DistanceMapPtr dmap);
+MeanlDDTPtr DLLEXPORT_OST_SEQ_ALG
+CreateMeanlDDTHA(const DistanceMapPtr dmap);
+
}}}
#endif
diff --git a/modules/seq/alg/tests/test_distance_analysis.cc b/modules/seq/alg/tests/test_distance_analysis.cc
index 9be0d6fe0065a55dde64dd980e7ee4214bed49c0..c76ed94eff7c2e5a25d338bcd4e61052cd546b1b 100644
--- a/modules/seq/alg/tests/test_distance_analysis.cc
+++ b/modules/seq/alg/tests/test_distance_analysis.cc
@@ -31,6 +31,7 @@
#include <ost/seq/alg/distance_map.hh>
#include <ost/seq/alg/variance_map.hh>
#include <ost/integrity_error.hh>
+#include <ost/mol/alg/local_dist_diff_test.hh>
using namespace ost;
using namespace ost::seq;
@@ -265,4 +266,54 @@ BOOST_AUTO_TEST_CASE(test_dist_to_mean) {
BOOST_CHECK_EQUAL(std::count(json.begin(), json.end(), ','), 1*8 + 7);
}
+BOOST_AUTO_TEST_CASE(test_avg_lddt) {
+
+ // deliberately load different structures than in other tests
+ // as we need a bit a bigger structure to also test things like the 15A
+ // threshold in lDDT. We compare the ouput of MeanlDDTHA with the classic
+ // lDDT. As there are only two structures in the alignment, there
+ // is no real average and the outputs from the two algorithms should be
+ // consistent.
+
+ mol::EntityView calmodulin_1 =
+ io::LoadEntity("testfiles/calmodulin_01.pdb").Select("aname=CA");
+ mol::EntityView calmodulin_2 =
+ io::LoadEntity("testfiles/calmodulin_02.pdb").Select("aname=CA");
+
+ std::stringstream ss;
+ ost::mol::ResidueViewList r_list = calmodulin_1.GetResidueList();
+ for(auto r_it = r_list.begin(); r_it != r_list.end(); ++r_it) {
+ ss << r_it->GetOneLetterCode();
+ }
+
+ AlignmentHandle aln = CreateAlignment();
+ aln.AddSequence(CreateSequence("ref", ss.str()));
+ aln.AddSequence(CreateSequence("A", ss.str()));
+ aln.AddSequence(CreateSequence("B", ss.str()));
+
+ aln.AttachView(1, calmodulin_1);
+ aln.AttachView(2, calmodulin_2);
+
+ ost::mol::alg::GlobalRDMap dl_1 = mol::alg::CreateDistanceList(calmodulin_1, 15.0);
+ ost::mol::alg::GlobalRDMap dl_2 = mol::alg::CreateDistanceList(calmodulin_2, 15.0);
+
+ ost::mol::alg::LDDTHA(calmodulin_1, dl_2);
+ ost::mol::alg::LDDTHA(calmodulin_2, dl_1);
+
+ alg::DistanceMapPtr dmap = alg::CreateDistanceMap(aln);
+ alg::MeanlDDTPtr mean_lddt = alg::CreateMeanlDDTHA(dmap);
+
+ r_list = calmodulin_1.GetResidueList();
+ int r_idx = 0;
+ for(auto r_it = r_list.begin(); r_it != r_list.end(); ++r_it, ++r_idx) {
+ BOOST_CHECK_CLOSE(r_it->GetFloatProp("locallddt"), mean_lddt->Get(r_idx, 0), 1e-4);
+ }
+
+ r_list = calmodulin_2.GetResidueList();
+ r_idx = 0;
+ for(auto r_it = r_list.begin(); r_it != r_list.end(); ++r_it, ++r_idx) {
+ BOOST_CHECK_CLOSE(r_it->GetFloatProp("locallddt"), mean_lddt->Get(r_idx, 1), 1e-4);
+ }
+}
+
BOOST_AUTO_TEST_SUITE_END();
diff --git a/modules/seq/alg/tests/testfiles/calmodulin_01.pdb b/modules/seq/alg/tests/testfiles/calmodulin_01.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..955db9f781fc1c97d6b392f547e57a04968cc980
--- /dev/null
+++ b/modules/seq/alg/tests/testfiles/calmodulin_01.pdb
@@ -0,0 +1,1088 @@
+ATOM 10 N LEU A 4 19.205 10.386 28.983 1.00 39.18 N
+ATOM 11 CA LEU A 4 18.605 9.290 28.235 1.00 36.31 C
+ATOM 12 C LEU A 4 17.213 9.037 28.801 1.00 35.84 C
+ATOM 13 O LEU A 4 17.018 9.107 30.010 1.00 39.26 O
+ATOM 14 CB LEU A 4 19.456 8.027 28.369 1.00 31.42 C
+ATOM 15 CG LEU A 4 19.313 6.973 27.273 1.00 21.55 C
+ATOM 16 CD1 LEU A 4 19.849 7.528 25.979 1.00 11.27 C
+ATOM 17 CD2 LEU A 4 20.067 5.718 27.664 1.00 25.25 C
+ATOM 18 N THR A 5 16.247 8.750 27.935 1.00 34.52 N
+ATOM 19 CA THR A 5 14.887 8.489 28.398 1.00 40.86 C
+ATOM 20 C THR A 5 14.515 7.018 28.237 1.00 38.94 C
+ATOM 21 O THR A 5 15.133 6.295 27.454 1.00 43.03 O
+ATOM 22 CB THR A 5 13.860 9.355 27.638 1.00 45.64 C
+ATOM 23 OG1 THR A 5 13.657 8.830 26.319 1.00 50.70 O
+ATOM 24 CG2 THR A 5 14.358 10.787 27.536 1.00 52.15 C
+ATOM 25 N GLU A 6 13.510 6.575 28.984 1.00 34.49 N
+ATOM 26 CA GLU A 6 13.069 5.188 28.903 1.00 37.27 C
+ATOM 27 C GLU A 6 12.664 4.867 27.471 1.00 37.31 C
+ATOM 28 O GLU A 6 12.612 3.702 27.073 1.00 39.96 O
+ATOM 29 CB GLU A 6 11.890 4.948 29.844 1.00 31.07 C
+ATOM 30 N GLU A 7 12.384 5.907 26.696 1.00 34.24 N
+ATOM 31 CA GLU A 7 11.978 5.725 25.315 1.00 35.39 C
+ATOM 32 C GLU A 7 13.190 5.453 24.435 1.00 35.49 C
+ATOM 33 O GLU A 7 13.197 4.495 23.657 1.00 34.90 O
+ATOM 34 CB GLU A 7 11.226 6.962 24.820 1.00 40.46 C
+ATOM 35 CG GLU A 7 10.408 6.731 23.559 1.00 50.81 C
+ATOM 36 CD GLU A 7 10.284 7.984 22.707 1.00 59.03 C
+ATOM 37 OE1 GLU A 7 11.013 8.962 22.981 1.00 60.58 O
+ATOM 38 OE2 GLU A 7 9.460 7.994 21.765 1.00 65.06 O
+ATOM 39 N GLN A 8 14.213 6.295 24.555 1.00 30.26 N
+ATOM 40 CA GLN A 8 15.420 6.107 23.767 1.00 25.38 C
+ATOM 41 C GLN A 8 15.960 4.718 24.072 1.00 24.93 C
+ATOM 42 O GLN A 8 16.377 3.985 23.173 1.00 26.03 O
+ATOM 43 CB GLN A 8 16.467 7.149 24.134 1.00 30.51 C
+ATOM 44 CG GLN A 8 16.268 8.496 23.470 1.00 36.95 C
+ATOM 45 CD GLN A 8 16.592 9.644 24.404 1.00 36.97 C
+ATOM 46 OE1 GLN A 8 15.870 9.897 25.365 1.00 39.41 O
+ATOM 47 NE2 GLN A 8 17.685 10.340 24.130 1.00 35.14 N
+ATOM 48 N ILE A 9 15.952 4.366 25.352 1.00 20.08 N
+ATOM 49 CA ILE A 9 16.431 3.063 25.789 1.00 21.15 C
+ATOM 50 C ILE A 9 15.622 1.943 25.137 1.00 23.36 C
+ATOM 51 O ILE A 9 16.178 0.911 24.755 1.00 25.63 O
+ATOM 52 CB ILE A 9 16.327 2.917 27.321 1.00 24.01 C
+ATOM 53 CG1 ILE A 9 17.185 3.985 28.003 1.00 26.50 C
+ATOM 54 CG2 ILE A 9 16.783 1.537 27.748 1.00 20.75 C
+ATOM 55 CD1 ILE A 9 16.676 4.395 29.364 1.00 23.62 C
+ATOM 56 N ALA A 10 14.313 2.146 25.008 1.00 17.93 N
+ATOM 57 CA ALA A 10 13.446 1.141 24.401 1.00 16.57 C
+ATOM 58 C ALA A 10 13.623 1.082 22.892 1.00 16.41 C
+ATOM 59 O ALA A 10 13.408 0.040 22.272 1.00 18.88 O
+ATOM 60 CB ALA A 10 11.989 1.427 24.738 1.00 21.75 C
+ATOM 61 N GLU A 11 14.009 2.196 22.290 1.00 14.14 N
+ATOM 62 CA GLU A 11 14.201 2.207 20.850 1.00 20.13 C
+ATOM 63 C GLU A 11 15.539 1.559 20.542 1.00 23.90 C
+ATOM 64 O GLU A 11 15.757 1.029 19.443 1.00 21.19 O
+ATOM 65 CB GLU A 11 14.159 3.637 20.320 1.00 20.75 C
+ATOM 66 CG GLU A 11 12.803 4.302 20.499 1.00 25.96 C
+ATOM 67 CD GLU A 11 12.751 5.676 19.877 1.00 31.58 C
+ATOM 68 OE1 GLU A 11 13.402 6.593 20.415 1.00 35.52 O
+ATOM 69 OE2 GLU A 11 12.064 5.838 18.848 1.00 41.92 O
+ATOM 70 N PHE A 12 16.418 1.606 21.543 1.00 23.96 N
+ATOM 71 CA PHE A 12 17.753 1.029 21.471 1.00 22.52 C
+ATOM 72 C PHE A 12 17.683 -0.486 21.673 1.00 25.61 C
+ATOM 73 O PHE A 12 18.565 -1.215 21.228 1.00 29.58 O
+ATOM 74 CB PHE A 12 18.640 1.623 22.559 1.00 21.02 C
+ATOM 75 CG PHE A 12 19.315 2.902 22.171 1.00 11.50 C
+ATOM 76 CD1 PHE A 12 19.728 3.118 20.868 1.00 9.04 C
+ATOM 77 CD2 PHE A 12 19.541 3.891 23.120 1.00 9.31 C
+ATOM 78 CE1 PHE A 12 20.360 4.306 20.507 1.00 8.10 C
+ATOM 79 CE2 PHE A 12 20.170 5.079 22.776 1.00 13.87 C
+ATOM 80 CZ PHE A 12 20.581 5.289 21.460 1.00 5.50 C
+ATOM 81 N LYS A 13 16.644 -0.951 22.363 1.00 24.95 N
+ATOM 82 CA LYS A 13 16.471 -2.377 22.610 1.00 22.15 C
+ATOM 83 C LYS A 13 15.857 -2.992 21.369 1.00 26.91 C
+ATOM 84 O LYS A 13 16.064 -4.172 21.069 1.00 27.19 O
+ATOM 85 CB LYS A 13 15.547 -2.605 23.802 1.00 22.23 C
+ATOM 86 CG LYS A 13 15.500 -4.046 24.297 1.00 25.86 C
+ATOM 87 CD LYS A 13 16.895 -4.645 24.415 1.00 35.90 C
+ATOM 88 CE LYS A 13 16.871 -5.966 25.165 1.00 34.40 C
+ATOM 89 NZ LYS A 13 15.703 -6.803 24.761 1.00 41.58 N
+ATOM 90 N GLU A 14 15.095 -2.180 20.648 1.00 24.65 N
+ATOM 91 CA GLU A 14 14.462 -2.638 19.428 1.00 19.41 C
+ATOM 92 C GLU A 14 15.545 -2.834 18.374 1.00 12.87 C
+ATOM 93 O GLU A 14 15.706 -3.931 17.850 1.00 13.27 O
+ATOM 94 CB GLU A 14 13.435 -1.617 18.959 1.00 23.89 C
+ATOM 95 CG GLU A 14 12.022 -2.134 18.985 1.00 33.16 C
+ATOM 96 CD GLU A 14 11.065 -1.215 18.261 1.00 48.91 C
+ATOM 97 OE1 GLU A 14 11.419 -0.753 17.155 1.00 50.20 O
+ATOM 98 OE2 GLU A 14 9.962 -0.955 18.797 1.00 55.73 O
+ATOM 99 N ALA A 15 16.292 -1.773 18.075 1.00 11.07 N
+ATOM 100 CA ALA A 15 17.376 -1.847 17.093 1.00 12.54 C
+ATOM 101 C ALA A 15 18.306 -3.011 17.421 1.00 15.86 C
+ATOM 102 O ALA A 15 18.766 -3.725 16.523 1.00 17.20 O
+ATOM 103 CB ALA A 15 18.159 -0.556 17.084 1.00 11.16 C
+ATOM 104 N PHE A 16 18.590 -3.191 18.710 1.00 11.77 N
+ATOM 105 CA PHE A 16 19.443 -4.289 19.155 1.00 13.59 C
+ATOM 106 C PHE A 16 18.876 -5.574 18.565 1.00 13.46 C
+ATOM 107 O PHE A 16 19.610 -6.415 18.070 1.00 16.65 O
+ATOM 108 CB PHE A 16 19.455 -4.380 20.692 1.00 13.03 C
+ATOM 109 CG PHE A 16 20.419 -5.405 21.240 1.00 16.79 C
+ATOM 110 CD1 PHE A 16 21.770 -5.109 21.376 1.00 8.17 C
+ATOM 111 CD2 PHE A 16 19.977 -6.681 21.592 1.00 19.38 C
+ATOM 112 CE1 PHE A 16 22.667 -6.066 21.849 1.00 6.84 C
+ATOM 113 CE2 PHE A 16 20.873 -7.640 22.064 1.00 16.44 C
+ATOM 114 CZ PHE A 16 22.219 -7.329 22.191 1.00 9.62 C
+ATOM 115 N SER A 17 17.555 -5.708 18.606 1.00 19.81 N
+ATOM 116 CA SER A 17 16.889 -6.892 18.075 1.00 20.39 C
+ATOM 117 C SER A 17 17.066 -7.042 16.565 1.00 22.87 C
+ATOM 118 O SER A 17 16.940 -8.144 16.029 1.00 22.65 O
+ATOM 119 CB SER A 17 15.400 -6.853 18.419 1.00 24.59 C
+ATOM 120 OG SER A 17 15.179 -7.272 19.759 1.00 33.65 O
+ATOM 121 N LEU A 18 17.341 -5.944 15.868 1.00 22.27 N
+ATOM 122 CA LEU A 18 17.543 -6.036 14.428 1.00 25.03 C
+ATOM 123 C LEU A 18 18.811 -6.854 14.191 1.00 25.88 C
+ATOM 124 O LEU A 18 18.858 -7.718 13.308 1.00 23.76 O
+ATOM 125 CB LEU A 18 17.721 -4.648 13.801 1.00 20.88 C
+ATOM 126 CG LEU A 18 16.471 -3.824 13.495 1.00 18.98 C
+ATOM 127 CD1 LEU A 18 16.845 -2.686 12.583 1.00 21.11 C
+ATOM 128 CD2 LEU A 18 15.407 -4.689 12.857 1.00 18.93 C
+ATOM 129 N PHE A 19 19.833 -6.580 14.998 1.00 17.20 N
+ATOM 130 CA PHE A 19 21.114 -7.257 14.873 1.00 17.40 C
+ATOM 131 C PHE A 19 21.098 -8.682 15.409 1.00 16.41 C
+ATOM 132 O PHE A 19 21.499 -9.626 14.721 1.00 22.40 O
+ATOM 133 CB PHE A 19 22.196 -6.443 15.588 1.00 14.04 C
+ATOM 134 CG PHE A 19 22.525 -5.146 14.907 1.00 14.35 C
+ATOM 135 CD1 PHE A 19 23.466 -5.099 13.888 1.00 17.11 C
+ATOM 136 CD2 PHE A 19 21.898 -3.973 15.284 1.00 16.31 C
+ATOM 137 CE1 PHE A 19 23.777 -3.906 13.259 1.00 12.02 C
+ATOM 138 CE2 PHE A 19 22.206 -2.772 14.657 1.00 17.10 C
+ATOM 139 CZ PHE A 19 23.147 -2.741 13.644 1.00 7.99 C
+ATOM 140 N ASP A 20 20.637 -8.827 16.641 1.00 14.92 N
+ATOM 141 CA ASP A 20 20.569 -10.118 17.306 1.00 17.36 C
+ATOM 142 C ASP A 20 19.401 -10.948 16.793 1.00 16.32 C
+ATOM 143 O ASP A 20 18.411 -11.121 17.498 1.00 18.07 O
+ATOM 144 CB ASP A 20 20.421 -9.903 18.811 1.00 16.81 C
+ATOM 145 CG ASP A 20 20.140 -11.178 19.550 1.00 15.24 C
+ATOM 146 OD1 ASP A 20 20.787 -12.194 19.235 1.00 16.80 O
+ATOM 147 OD2 ASP A 20 19.274 -11.161 20.447 1.00 22.98 O
+ATOM 148 N LYS A 21 19.536 -11.477 15.577 1.00 17.48 N
+ATOM 149 CA LYS A 21 18.484 -12.276 14.946 1.00 22.94 C
+ATOM 150 C LYS A 21 18.113 -13.601 15.618 1.00 21.39 C
+ATOM 151 O LYS A 21 16.957 -13.996 15.578 1.00 28.46 O
+ATOM 152 CB LYS A 21 18.833 -12.553 13.479 1.00 22.67 C
+ATOM 153 CG LYS A 21 19.571 -11.424 12.789 1.00 29.23 C
+ATOM 154 CD LYS A 21 18.625 -10.558 11.968 1.00 30.08 C
+ATOM 155 CE LYS A 21 19.393 -9.544 11.134 1.00 26.02 C
+ATOM 156 NZ LYS A 21 18.491 -8.510 10.549 1.00 31.51 N
+ATOM 157 N ASP A 22 19.066 -14.306 16.213 1.00 19.90 N
+ATOM 158 CA ASP A 22 18.709 -15.565 16.852 1.00 12.86 C
+ATOM 159 C ASP A 22 18.165 -15.307 18.239 1.00 17.00 C
+ATOM 160 O ASP A 22 17.943 -16.242 19.009 1.00 21.41 O
+ATOM 161 CB ASP A 22 19.906 -16.513 16.929 1.00 15.02 C
+ATOM 162 CG ASP A 22 21.082 -15.915 17.650 1.00 16.02 C
+ATOM 163 OD1 ASP A 22 20.932 -14.837 18.255 1.00 25.35 O
+ATOM 164 OD2 ASP A 22 22.168 -16.532 17.609 1.00 23.42 O
+ATOM 165 N GLY A 23 17.955 -14.026 18.543 1.00 11.74 N
+ATOM 166 CA GLY A 23 17.427 -13.620 19.833 1.00 7.87 C
+ATOM 167 C GLY A 23 18.082 -14.197 21.076 1.00 14.45 C
+ATOM 168 O GLY A 23 17.392 -14.492 22.055 1.00 20.76 O
+ATOM 169 N ASP A 24 19.404 -14.349 21.066 1.00 20.50 N
+ATOM 170 CA ASP A 24 20.099 -14.899 22.226 1.00 15.44 C
+ATOM 171 C ASP A 24 20.739 -13.832 23.115 1.00 23.84 C
+ATOM 172 O ASP A 24 21.461 -14.154 24.061 1.00 24.42 O
+ATOM 173 CB ASP A 24 21.143 -15.926 21.774 1.00 9.52 C
+ATOM 174 CG ASP A 24 22.408 -15.292 21.238 1.00 20.96 C
+ATOM 175 OD1 ASP A 24 22.323 -14.246 20.541 1.00 23.06 O
+ATOM 176 OD2 ASP A 24 23.494 -15.861 21.512 1.00 18.07 O
+ATOM 177 N GLY A 25 20.474 -12.561 22.809 1.00 26.33 N
+ATOM 178 CA GLY A 25 20.999 -11.477 23.624 1.00 24.52 C
+ATOM 179 C GLY A 25 22.417 -11.026 23.346 1.00 28.86 C
+ATOM 180 O GLY A 25 22.968 -10.198 24.081 1.00 31.78 O
+ATOM 181 N THR A 26 23.011 -11.562 22.286 1.00 27.29 N
+ATOM 182 CA THR A 26 24.374 -11.200 21.903 1.00 17.08 C
+ATOM 183 C THR A 26 24.458 -11.021 20.397 1.00 15.48 C
+ATOM 184 O THR A 26 23.835 -11.761 19.635 1.00 14.37 O
+ATOM 185 CB THR A 26 25.373 -12.297 22.272 1.00 10.24 C
+ATOM 186 OG1 THR A 26 25.093 -13.464 21.490 1.00 13.37 O
+ATOM 187 CG2 THR A 26 25.268 -12.649 23.726 1.00 4.60 C
+ATOM 188 N ILE A 27 25.223 -10.031 19.965 1.00 11.63 N
+ATOM 189 CA ILE A 27 25.404 -9.810 18.545 1.00 9.23 C
+ATOM 190 C ILE A 27 26.757 -10.418 18.170 1.00 18.05 C
+ATOM 191 O ILE A 27 27.759 -10.252 18.878 1.00 11.32 O
+ATOM 192 CB ILE A 27 25.403 -8.316 18.209 1.00 10.35 C
+ATOM 193 CG1 ILE A 27 24.098 -7.686 18.703 1.00 11.71 C
+ATOM 194 CG2 ILE A 27 25.593 -8.116 16.691 1.00 8.40 C
+ATOM 195 CD1 ILE A 27 24.091 -6.174 18.684 1.00 4.12 C
+ATOM 196 N THR A 28 26.770 -11.147 17.063 1.00 18.11 N
+ATOM 197 CA THR A 28 27.981 -11.788 16.575 1.00 16.73 C
+ATOM 198 C THR A 28 28.476 -11.083 15.313 1.00 20.17 C
+ATOM 199 O THR A 28 27.844 -10.146 14.822 1.00 30.00 O
+ATOM 200 CB THR A 28 27.702 -13.264 16.255 1.00 19.14 C
+ATOM 201 OG1 THR A 28 26.713 -13.357 15.217 1.00 14.18 O
+ATOM 202 CG2 THR A 28 27.189 -13.981 17.498 1.00 13.41 C
+ATOM 203 N THR A 29 29.616 -11.520 14.795 1.00 20.68 N
+ATOM 204 CA THR A 29 30.158 -10.929 13.577 1.00 15.58 C
+ATOM 205 C THR A 29 29.275 -11.399 12.429 1.00 15.42 C
+ATOM 206 O THR A 29 29.042 -10.673 11.473 1.00 18.09 O
+ATOM 207 CB THR A 29 31.601 -11.406 13.321 1.00 18.54 C
+ATOM 208 OG1 THR A 29 31.663 -12.827 13.499 1.00 19.74 O
+ATOM 209 CG2 THR A 29 32.581 -10.735 14.298 1.00 18.58 C
+ATOM 210 N LYS A 30 28.793 -12.635 12.529 1.00 19.18 N
+ATOM 211 CA LYS A 30 27.925 -13.193 11.505 1.00 16.03 C
+ATOM 212 C LYS A 30 26.660 -12.348 11.439 1.00 14.13 C
+ATOM 213 O LYS A 30 26.240 -11.958 10.354 1.00 14.18 O
+ATOM 214 CB LYS A 30 27.552 -14.640 11.830 1.00 16.01 C
+ATOM 215 CG LYS A 30 28.710 -15.572 12.061 1.00 16.83 C
+ATOM 216 CD LYS A 30 28.207 -16.933 12.553 1.00 11.84 C
+ATOM 217 CE LYS A 30 28.866 -17.331 13.864 1.00 15.65 C
+ATOM 218 NZ LYS A 30 29.896 -16.321 14.287 1.00 14.41 N
+ATOM 219 N GLU A 31 26.055 -12.071 12.597 1.00 10.58 N
+ATOM 220 CA GLU A 31 24.834 -11.256 12.650 1.00 11.64 C
+ATOM 221 C GLU A 31 25.091 -9.812 12.186 1.00 12.82 C
+ATOM 222 O GLU A 31 24.255 -9.216 11.508 1.00 17.89 O
+ATOM 223 CB GLU A 31 24.243 -11.268 14.065 1.00 13.58 C
+ATOM 224 CG GLU A 31 23.997 -12.677 14.604 1.00 8.60 C
+ATOM 225 CD GLU A 31 23.364 -12.708 15.985 1.00 5.09 C
+ATOM 226 OE1 GLU A 31 23.875 -12.038 16.908 1.00 11.72 O
+ATOM 227 OE2 GLU A 31 22.345 -13.417 16.159 1.00 18.71 O
+ATOM 228 N LEU A 32 26.248 -9.257 12.537 1.00 6.90 N
+ATOM 229 CA LEU A 32 26.606 -7.904 12.109 1.00 8.29 C
+ATOM 230 C LEU A 32 26.774 -7.870 10.592 1.00 9.24 C
+ATOM 231 O LEU A 32 26.325 -6.930 9.921 1.00 6.38 O
+ATOM 232 CB LEU A 32 27.921 -7.461 12.758 1.00 11.42 C
+ATOM 233 CG LEU A 32 28.407 -6.020 12.521 1.00 14.40 C
+ATOM 234 CD1 LEU A 32 27.317 -5.001 12.894 1.00 7.96 C
+ATOM 235 CD2 LEU A 32 29.659 -5.786 13.362 1.00 4.15 C
+ATOM 236 N GLY A 33 27.430 -8.900 10.063 1.00 13.00 N
+ATOM 237 CA GLY A 33 27.659 -8.992 8.630 1.00 12.15 C
+ATOM 238 C GLY A 33 26.371 -9.022 7.826 1.00 16.05 C
+ATOM 239 O GLY A 33 26.225 -8.294 6.843 1.00 19.45 O
+ATOM 240 N THR A 34 25.417 -9.847 8.240 1.00 10.74 N
+ATOM 241 CA THR A 34 24.177 -9.928 7.497 1.00 14.18 C
+ATOM 242 C THR A 34 23.449 -8.595 7.468 1.00 13.22 C
+ATOM 243 O THR A 34 22.828 -8.249 6.461 1.00 16.11 O
+ATOM 244 CB THR A 34 23.257 -11.041 8.045 1.00 9.11 C
+ATOM 245 OG1 THR A 34 22.622 -10.606 9.247 1.00 24.69 O
+ATOM 246 CG2 THR A 34 24.065 -12.283 8.320 1.00 3.29 C
+ATOM 247 N VAL A 35 23.532 -7.835 8.555 1.00 19.46 N
+ATOM 248 CA VAL A 35 22.866 -6.533 8.590 1.00 18.15 C
+ATOM 249 C VAL A 35 23.627 -5.596 7.663 1.00 21.39 C
+ATOM 250 O VAL A 35 23.031 -4.874 6.863 1.00 19.98 O
+ATOM 251 CB VAL A 35 22.844 -5.925 10.016 1.00 12.06 C
+ATOM 252 CG1 VAL A 35 22.593 -4.427 9.939 1.00 6.42 C
+ATOM 253 CG2 VAL A 35 21.758 -6.592 10.854 1.00 6.78 C
+ATOM 254 N MET A 36 24.952 -5.617 7.769 1.00 23.05 N
+ATOM 255 CA MET A 36 25.777 -4.768 6.926 1.00 20.42 C
+ATOM 256 C MET A 36 25.388 -4.993 5.469 1.00 19.66 C
+ATOM 257 O MET A 36 25.148 -4.046 4.726 1.00 22.64 O
+ATOM 258 CB MET A 36 27.257 -5.099 7.121 1.00 22.63 C
+ATOM 259 CG MET A 36 27.827 -4.649 8.447 1.00 30.03 C
+ATOM 260 SD MET A 36 27.614 -2.887 8.775 1.00 35.64 S
+ATOM 261 CE MET A 36 28.835 -2.176 7.673 1.00 32.77 C
+ATOM 262 N ARG A 37 25.317 -6.255 5.064 1.00 20.60 N
+ATOM 263 CA ARG A 37 24.962 -6.579 3.691 1.00 17.99 C
+ATOM 264 C ARG A 37 23.552 -6.110 3.342 1.00 17.23 C
+ATOM 265 O ARG A 37 23.338 -5.565 2.269 1.00 20.22 O
+ATOM 266 CB ARG A 37 25.112 -8.090 3.444 1.00 17.16 C
+ATOM 267 CG ARG A 37 26.576 -8.561 3.347 1.00 13.11 C
+ATOM 268 CD ARG A 37 26.706 -9.954 2.745 1.00 5.30 C
+ATOM 269 NE ARG A 37 26.481 -11.003 3.741 1.00 7.73 N
+ATOM 270 CZ ARG A 37 27.084 -11.053 4.925 1.00 5.79 C
+ATOM 271 NH1 ARG A 37 27.955 -10.112 5.262 1.00 10.49 N
+ATOM 272 NH2 ARG A 37 26.806 -12.032 5.780 1.00 6.16 N
+ATOM 273 N SER A 38 22.585 -6.301 4.238 1.00 20.76 N
+ATOM 274 CA SER A 38 21.225 -5.852 3.932 1.00 22.05 C
+ATOM 275 C SER A 38 21.251 -4.366 3.608 1.00 21.37 C
+ATOM 276 O SER A 38 20.430 -3.876 2.833 1.00 25.64 O
+ATOM 277 CB SER A 38 20.252 -6.123 5.095 1.00 13.42 C
+ATOM 278 OG SER A 38 20.713 -5.603 6.328 1.00 23.23 O
+ATOM 279 N LEU A 39 22.220 -3.665 4.192 1.00 24.50 N
+ATOM 280 CA LEU A 39 22.389 -2.228 3.985 1.00 20.22 C
+ATOM 281 C LEU A 39 23.429 -1.916 2.915 1.00 16.35 C
+ATOM 282 O LEU A 39 24.122 -0.903 2.985 1.00 17.23 O
+ATOM 283 CB LEU A 39 22.795 -1.552 5.291 1.00 16.47 C
+ATOM 284 CG LEU A 39 21.826 -1.755 6.451 1.00 15.97 C
+ATOM 285 CD1 LEU A 39 22.382 -1.109 7.709 1.00 9.31 C
+ATOM 286 CD2 LEU A 39 20.481 -1.148 6.083 1.00 11.82 C
+ATOM 287 N GLY A 40 23.546 -2.804 1.937 1.00 13.42 N
+ATOM 288 CA GLY A 40 24.481 -2.594 0.845 1.00 15.10 C
+ATOM 289 C GLY A 40 25.955 -2.444 1.170 1.00 14.20 C
+ATOM 290 O GLY A 40 26.733 -2.016 0.321 1.00 20.51 O
+ATOM 291 N GLN A 41 26.347 -2.786 2.389 1.00 20.21 N
+ATOM 292 CA GLN A 41 27.747 -2.703 2.791 1.00 20.64 C
+ATOM 293 C GLN A 41 28.365 -4.093 2.655 1.00 25.89 C
+ATOM 294 O GLN A 41 27.668 -5.100 2.795 1.00 23.52 O
+ATOM 295 CB GLN A 41 27.847 -2.239 4.241 1.00 23.18 C
+ATOM 296 CG GLN A 41 27.127 -0.944 4.511 1.00 29.42 C
+ATOM 297 CD GLN A 41 27.738 0.213 3.760 1.00 33.25 C
+ATOM 298 OE1 GLN A 41 28.745 0.774 4.184 1.00 40.04 O
+ATOM 299 NE2 GLN A 41 27.133 0.578 2.635 1.00 31.14 N
+ATOM 300 N ASN A 42 29.667 -4.156 2.395 1.00 28.30 N
+ATOM 301 CA ASN A 42 30.316 -5.448 2.242 1.00 29.55 C
+ATOM 302 C ASN A 42 31.642 -5.582 2.969 1.00 27.06 C
+ATOM 303 O ASN A 42 32.692 -5.763 2.351 1.00 30.53 O
+ATOM 304 CB ASN A 42 30.506 -5.762 0.758 1.00 39.60 C
+ATOM 305 CG ASN A 42 29.188 -5.912 0.025 1.00 49.00 C
+ATOM 306 OD1 ASN A 42 28.718 -4.977 -0.625 1.00 56.63 O
+ATOM 307 ND2 ASN A 42 28.581 -7.090 0.130 1.00 56.24 N
+ATOM 308 N PRO A 43 31.609 -5.503 4.303 1.00 23.19 N
+ATOM 309 CA PRO A 43 32.832 -5.628 5.099 1.00 21.21 C
+ATOM 310 C PRO A 43 33.352 -7.062 5.053 1.00 24.40 C
+ATOM 311 O PRO A 43 32.608 -7.991 4.732 1.00 26.97 O
+ATOM 312 CB PRO A 43 32.386 -5.243 6.501 1.00 20.56 C
+ATOM 313 CG PRO A 43 30.920 -5.586 6.528 1.00 21.54 C
+ATOM 314 CD PRO A 43 30.417 -5.291 5.146 1.00 22.91 C
+ATOM 315 N THR A 44 34.629 -7.239 5.367 1.00 21.00 N
+ATOM 316 CA THR A 44 35.222 -8.566 5.379 1.00 17.39 C
+ATOM 317 C THR A 44 35.116 -9.078 6.795 1.00 9.79 C
+ATOM 318 O THR A 44 34.731 -8.338 7.686 1.00 16.80 O
+ATOM 319 CB THR A 44 36.705 -8.529 4.992 1.00 19.96 C
+ATOM 320 OG1 THR A 44 37.412 -7.677 5.900 1.00 17.04 O
+ATOM 321 CG2 THR A 44 36.865 -8.021 3.577 1.00 2.00 C
+ATOM 322 N GLU A 45 35.451 -10.341 7.009 1.00 10.89 N
+ATOM 323 CA GLU A 45 35.381 -10.901 8.348 1.00 11.45 C
+ATOM 324 C GLU A 45 36.231 -10.012 9.250 1.00 12.52 C
+ATOM 325 O GLU A 45 35.783 -9.567 10.312 1.00 7.24 O
+ATOM 326 CB GLU A 45 35.890 -12.355 8.345 1.00 8.96 C
+ATOM 327 CG GLU A 45 37.401 -12.516 8.313 1.00 18.50 C
+ATOM 328 CD GLU A 45 37.977 -12.528 6.904 1.00 19.92 C
+ATOM 329 OE1 GLU A 45 37.356 -13.121 6.000 1.00 28.82 O
+ATOM 330 OE2 GLU A 45 39.062 -11.946 6.702 1.00 28.61 O
+ATOM 331 N ALA A 46 37.447 -9.722 8.794 1.00 15.44 N
+ATOM 332 CA ALA A 46 38.376 -8.877 9.539 1.00 13.69 C
+ATOM 333 C ALA A 46 37.719 -7.571 9.977 1.00 11.25 C
+ATOM 334 O ALA A 46 37.751 -7.208 11.147 1.00 15.61 O
+ATOM 335 CB ALA A 46 39.577 -8.578 8.687 1.00 17.17 C
+ATOM 336 N GLU A 47 37.133 -6.854 9.029 1.00 16.96 N
+ATOM 337 CA GLU A 47 36.462 -5.596 9.341 1.00 15.52 C
+ATOM 338 C GLU A 47 35.293 -5.837 10.286 1.00 15.45 C
+ATOM 339 O GLU A 47 35.103 -5.093 11.245 1.00 17.26 O
+ATOM 340 CB GLU A 47 35.977 -4.929 8.056 1.00 16.69 C
+ATOM 341 CG GLU A 47 37.100 -4.291 7.245 1.00 19.04 C
+ATOM 342 CD GLU A 47 36.756 -4.143 5.782 1.00 26.21 C
+ATOM 343 OE1 GLU A 47 35.575 -4.328 5.416 1.00 28.67 O
+ATOM 344 OE2 GLU A 47 37.672 -3.838 4.993 1.00 38.29 O
+ATOM 345 N LEU A 48 34.507 -6.877 10.022 1.00 14.98 N
+ATOM 346 CA LEU A 48 33.383 -7.193 10.894 1.00 14.48 C
+ATOM 347 C LEU A 48 33.970 -7.347 12.292 1.00 14.14 C
+ATOM 348 O LEU A 48 33.490 -6.749 13.254 1.00 10.38 O
+ATOM 349 CB LEU A 48 32.713 -8.497 10.456 1.00 13.96 C
+ATOM 350 CG LEU A 48 31.774 -8.456 9.246 1.00 10.08 C
+ATOM 351 CD1 LEU A 48 31.151 -9.816 9.087 1.00 4.69 C
+ATOM 352 CD2 LEU A 48 30.695 -7.393 9.419 1.00 8.22 C
+ATOM 353 N GLN A 49 35.031 -8.145 12.383 1.00 17.77 N
+ATOM 354 CA GLN A 49 35.743 -8.386 13.640 1.00 17.33 C
+ATOM 355 C GLN A 49 36.246 -7.086 14.292 1.00 18.09 C
+ATOM 356 O GLN A 49 36.260 -6.960 15.517 1.00 14.26 O
+ATOM 357 CB GLN A 49 36.929 -9.310 13.380 1.00 10.25 C
+ATOM 358 CG GLN A 49 37.062 -10.412 14.394 1.00 20.08 C
+ATOM 359 CD GLN A 49 37.532 -11.707 13.782 1.00 17.41 C
+ATOM 360 OE1 GLN A 49 37.006 -12.776 14.091 1.00 19.18 O
+ATOM 361 NE2 GLN A 49 38.531 -11.623 12.909 1.00 15.97 N
+ATOM 362 N ASP A 50 36.667 -6.127 13.472 1.00 19.06 N
+ATOM 363 CA ASP A 50 37.147 -4.851 13.986 1.00 21.29 C
+ATOM 364 C ASP A 50 35.989 -4.016 14.509 1.00 15.35 C
+ATOM 365 O ASP A 50 36.116 -3.368 15.539 1.00 22.85 O
+ATOM 366 CB ASP A 50 37.879 -4.060 12.901 1.00 27.87 C
+ATOM 367 CG ASP A 50 39.216 -4.674 12.529 1.00 37.71 C
+ATOM 368 OD1 ASP A 50 39.658 -5.610 13.226 1.00 40.06 O
+ATOM 369 OD2 ASP A 50 39.823 -4.218 11.534 1.00 42.89 O
+ATOM 370 N MET A 51 34.859 -4.030 13.809 1.00 16.30 N
+ATOM 371 CA MET A 51 33.695 -3.256 14.243 1.00 16.67 C
+ATOM 372 C MET A 51 33.189 -3.707 15.618 1.00 21.45 C
+ATOM 373 O MET A 51 32.812 -2.873 16.463 1.00 15.00 O
+ATOM 374 CB MET A 51 32.570 -3.370 13.211 1.00 16.12 C
+ATOM 375 CG MET A 51 32.804 -2.520 11.974 1.00 27.61 C
+ATOM 376 SD MET A 51 31.950 -3.077 10.485 1.00 25.85 S
+ATOM 377 CE MET A 51 30.271 -2.639 10.905 1.00 26.92 C
+ATOM 378 N ILE A 52 33.206 -5.022 15.840 1.00 15.88 N
+ATOM 379 CA ILE A 52 32.742 -5.610 17.092 1.00 19.57 C
+ATOM 380 C ILE A 52 33.738 -5.492 18.244 1.00 25.85 C
+ATOM 381 O ILE A 52 33.348 -5.340 19.404 1.00 23.06 O
+ATOM 382 CB ILE A 52 32.382 -7.102 16.893 1.00 19.64 C
+ATOM 383 CG1 ILE A 52 31.107 -7.212 16.053 1.00 8.07 C
+ATOM 384 CG2 ILE A 52 32.199 -7.793 18.248 1.00 16.66 C
+ATOM 385 CD1 ILE A 52 30.081 -8.118 16.624 1.00 5.31 C
+ATOM 386 N ASN A 53 35.023 -5.574 17.931 1.00 32.45 N
+ATOM 387 CA ASN A 53 36.041 -5.465 18.964 1.00 32.89 C
+ATOM 388 C ASN A 53 35.993 -4.071 19.573 1.00 33.10 C
+ATOM 389 O ASN A 53 36.015 -3.922 20.794 1.00 35.50 O
+ATOM 390 CB ASN A 53 37.427 -5.732 18.374 1.00 38.29 C
+ATOM 391 CG ASN A 53 37.767 -7.213 18.328 1.00 40.69 C
+ATOM 392 OD1 ASN A 53 38.404 -7.689 17.385 1.00 40.62 O
+ATOM 393 ND2 ASN A 53 37.342 -7.950 19.352 1.00 45.63 N
+ATOM 394 N GLU A 54 35.915 -3.057 18.714 1.00 31.89 N
+ATOM 395 CA GLU A 54 35.864 -1.658 19.148 1.00 34.90 C
+ATOM 396 C GLU A 54 34.773 -1.364 20.178 1.00 34.92 C
+ATOM 397 O GLU A 54 34.922 -0.484 21.025 1.00 40.24 O
+ATOM 398 CB GLU A 54 35.652 -0.747 17.941 1.00 37.03 C
+ATOM 399 CG GLU A 54 36.902 -0.520 17.120 1.00 54.36 C
+ATOM 400 CD GLU A 54 37.352 0.927 17.131 1.00 63.20 C
+ATOM 401 OE1 GLU A 54 36.687 1.763 16.481 1.00 72.63 O
+ATOM 402 OE2 GLU A 54 38.372 1.225 17.789 1.00 65.83 O
+ATOM 403 N VAL A 55 33.674 -2.100 20.100 1.00 30.22 N
+ATOM 404 CA VAL A 55 32.567 -1.897 21.008 1.00 22.65 C
+ATOM 405 C VAL A 55 32.535 -2.967 22.094 1.00 25.55 C
+ATOM 406 O VAL A 55 31.866 -2.805 23.111 1.00 23.58 O
+ATOM 407 CB VAL A 55 31.222 -1.874 20.222 1.00 25.73 C
+ATOM 408 CG1 VAL A 55 31.489 -2.044 18.743 1.00 23.24 C
+ATOM 409 CG2 VAL A 55 30.294 -2.972 20.709 1.00 30.77 C
+ATOM 410 N ASP A 56 33.266 -4.057 21.882 1.00 29.97 N
+ATOM 411 CA ASP A 56 33.315 -5.148 22.859 1.00 28.02 C
+ATOM 412 C ASP A 56 34.028 -4.709 24.138 1.00 30.12 C
+ATOM 413 O ASP A 56 35.193 -5.033 24.362 1.00 33.04 O
+ATOM 414 CB ASP A 56 34.032 -6.361 22.265 1.00 26.45 C
+ATOM 415 CG ASP A 56 33.877 -7.601 23.117 1.00 25.95 C
+ATOM 416 OD1 ASP A 56 32.849 -7.706 23.818 1.00 27.01 O
+ATOM 417 OD2 ASP A 56 34.775 -8.470 23.085 1.00 26.60 O
+ATOM 418 N ALA A 57 33.313 -3.974 24.976 1.00 30.55 N
+ATOM 419 CA ALA A 57 33.860 -3.477 26.232 1.00 33.80 C
+ATOM 420 C ALA A 57 34.388 -4.568 27.165 1.00 35.90 C
+ATOM 421 O ALA A 57 35.363 -4.348 27.885 1.00 37.57 O
+ATOM 422 CB ALA A 57 32.806 -2.654 26.952 1.00 29.69 C
+ATOM 423 N ASP A 58 33.751 -5.736 27.158 1.00 33.97 N
+ATOM 424 CA ASP A 58 34.172 -6.830 28.029 1.00 30.82 C
+ATOM 425 C ASP A 58 34.944 -7.942 27.317 1.00 33.07 C
+ATOM 426 O ASP A 58 34.994 -9.075 27.793 1.00 42.27 O
+ATOM 427 CB ASP A 58 32.951 -7.421 28.743 1.00 27.77 C
+ATOM 428 CG ASP A 58 32.275 -8.524 27.941 1.00 36.26 C
+ATOM 429 OD1 ASP A 58 32.166 -8.403 26.700 1.00 34.17 O
+ATOM 430 OD2 ASP A 58 31.843 -9.518 28.561 1.00 43.72 O
+ATOM 431 N GLY A 59 35.548 -7.616 26.179 1.00 30.05 N
+ATOM 432 CA GLY A 59 36.309 -8.600 25.429 1.00 25.39 C
+ATOM 433 C GLY A 59 35.718 -9.996 25.270 1.00 25.87 C
+ATOM 434 O GLY A 59 36.423 -10.897 24.828 1.00 24.04 O
+ATOM 435 N ASN A 60 34.443 -10.189 25.607 1.00 32.01 N
+ATOM 436 CA ASN A 60 33.806 -11.509 25.482 1.00 31.08 C
+ATOM 437 C ASN A 60 33.723 -12.020 24.041 1.00 29.44 C
+ATOM 438 O ASN A 60 33.475 -13.202 23.809 1.00 29.77 O
+ATOM 439 CB ASN A 60 32.393 -11.507 26.110 1.00 30.96 C
+ATOM 440 CG ASN A 60 31.428 -10.543 25.415 1.00 37.90 C
+ATOM 441 OD1 ASN A 60 31.663 -10.120 24.281 1.00 40.87 O
+ATOM 442 ND2 ASN A 60 30.335 -10.192 26.101 1.00 27.24 N
+ATOM 443 N GLY A 61 33.930 -11.134 23.073 1.00 28.47 N
+ATOM 444 CA GLY A 61 33.871 -11.556 21.682 1.00 30.91 C
+ATOM 445 C GLY A 61 32.625 -11.097 20.947 1.00 29.93 C
+ATOM 446 O GLY A 61 32.657 -10.868 19.737 1.00 26.59 O
+ATOM 447 N THR A 62 31.521 -10.974 21.678 1.00 31.09 N
+ATOM 448 CA THR A 62 30.260 -10.529 21.100 1.00 27.43 C
+ATOM 449 C THR A 62 29.813 -9.239 21.761 1.00 26.81 C
+ATOM 450 O THR A 62 30.481 -8.717 22.662 1.00 26.45 O
+ATOM 451 CB THR A 62 29.141 -11.565 21.280 1.00 23.96 C
+ATOM 452 OG1 THR A 62 29.010 -11.888 22.672 1.00 21.61 O
+ATOM 453 CG2 THR A 62 29.448 -12.816 20.482 1.00 13.03 C
+ATOM 454 N ILE A 63 28.666 -8.741 21.317 1.00 23.57 N
+ATOM 455 CA ILE A 63 28.118 -7.497 21.834 1.00 22.51 C
+ATOM 456 C ILE A 63 26.786 -7.703 22.542 1.00 20.83 C
+ATOM 457 O ILE A 63 25.802 -8.096 21.923 1.00 25.82 O
+ATOM 458 CB ILE A 63 27.924 -6.483 20.683 1.00 16.70 C
+ATOM 459 CG1 ILE A 63 29.249 -6.283 19.948 1.00 5.37 C
+ATOM 460 CG2 ILE A 63 27.387 -5.168 21.216 1.00 4.68 C
+ATOM 461 CD1 ILE A 63 30.407 -5.972 20.851 1.00 3.58 C
+ATOM 462 N ASP A 64 26.756 -7.458 23.844 1.00 17.71 N
+ATOM 463 CA ASP A 64 25.514 -7.596 24.581 1.00 21.67 C
+ATOM 464 C ASP A 64 24.857 -6.222 24.527 1.00 23.40 C
+ATOM 465 O ASP A 64 25.463 -5.263 24.044 1.00 22.64 O
+ATOM 466 CB ASP A 64 25.778 -8.018 26.032 1.00 22.99 C
+ATOM 467 CG ASP A 64 26.667 -7.038 26.779 1.00 28.28 C
+ATOM 468 OD1 ASP A 64 26.841 -5.894 26.302 1.00 30.69 O
+ATOM 469 OD2 ASP A 64 27.191 -7.414 27.850 1.00 21.10 O
+ATOM 470 N PHE A 65 23.627 -6.126 25.022 1.00 24.66 N
+ATOM 471 CA PHE A 65 22.902 -4.866 25.001 1.00 19.73 C
+ATOM 472 C PHE A 65 23.651 -3.721 25.665 1.00 21.50 C
+ATOM 473 O PHE A 65 23.811 -2.646 25.079 1.00 17.94 O
+ATOM 474 CB PHE A 65 21.537 -5.019 25.670 1.00 13.42 C
+ATOM 475 CG PHE A 65 20.703 -3.758 25.627 1.00 18.29 C
+ATOM 476 CD1 PHE A 65 20.401 -3.149 24.409 1.00 6.88 C
+ATOM 477 CD2 PHE A 65 20.199 -3.194 26.800 1.00 11.77 C
+ATOM 478 CE1 PHE A 65 19.610 -2.007 24.362 1.00 13.42 C
+ATOM 479 CE2 PHE A 65 19.404 -2.052 26.762 1.00 6.30 C
+ATOM 480 CZ PHE A 65 19.108 -1.457 25.541 1.00 7.73 C
+ATOM 481 N PRO A 66 24.104 -3.929 26.911 1.00 21.91 N
+ATOM 482 CA PRO A 66 24.832 -2.878 27.627 1.00 19.44 C
+ATOM 483 C PRO A 66 25.953 -2.276 26.789 1.00 13.91 C
+ATOM 484 O PRO A 66 26.186 -1.075 26.842 1.00 14.93 O
+ATOM 485 CB PRO A 66 25.351 -3.586 28.882 1.00 17.03 C
+ATOM 486 CG PRO A 66 24.379 -4.694 29.117 1.00 19.32 C
+ATOM 487 CD PRO A 66 23.950 -5.148 27.727 1.00 24.13 C
+ATOM 488 N GLU A 67 26.640 -3.109 26.013 1.00 13.27 N
+ATOM 489 CA GLU A 67 27.735 -2.632 25.169 1.00 12.89 C
+ATOM 490 C GLU A 67 27.200 -1.870 23.967 1.00 15.42 C
+ATOM 491 O GLU A 67 27.842 -0.950 23.465 1.00 22.43 O
+ATOM 492 CB GLU A 67 28.592 -3.807 24.705 1.00 8.22 C
+ATOM 493 CG GLU A 67 29.094 -4.652 25.848 1.00 15.25 C
+ATOM 494 CD GLU A 67 30.117 -5.673 25.424 1.00 20.73 C
+ATOM 495 OE1 GLU A 67 30.270 -5.898 24.205 1.00 25.73 O
+ATOM 496 OE2 GLU A 67 30.770 -6.255 26.316 1.00 24.59 O
+ATOM 497 N PHE A 68 26.008 -2.261 23.533 1.00 18.08 N
+ATOM 498 CA PHE A 68 25.319 -1.659 22.401 1.00 11.19 C
+ATOM 499 C PHE A 68 24.760 -0.286 22.786 1.00 16.50 C
+ATOM 500 O PHE A 68 24.964 0.703 22.074 1.00 15.30 O
+ATOM 501 CB PHE A 68 24.179 -2.582 21.968 1.00 12.72 C
+ATOM 502 CG PHE A 68 23.598 -2.239 20.640 1.00 18.19 C
+ATOM 503 CD1 PHE A 68 24.335 -2.419 19.480 1.00 24.85 C
+ATOM 504 CD2 PHE A 68 22.317 -1.722 20.545 1.00 22.66 C
+ATOM 505 CE1 PHE A 68 23.805 -2.089 18.250 1.00 26.62 C
+ATOM 506 CE2 PHE A 68 21.778 -1.385 19.313 1.00 21.17 C
+ATOM 507 CZ PHE A 68 22.524 -1.569 18.165 1.00 20.03 C
+ATOM 508 N LEU A 69 24.035 -0.234 23.902 1.00 14.61 N
+ATOM 509 CA LEU A 69 23.480 1.023 24.389 1.00 13.17 C
+ATOM 510 C LEU A 69 24.631 2.020 24.498 1.00 16.28 C
+ATOM 511 O LEU A 69 24.607 3.094 23.901 1.00 15.17 O
+ATOM 512 CB LEU A 69 22.868 0.831 25.775 1.00 10.89 C
+ATOM 513 CG LEU A 69 21.554 1.547 26.127 1.00 9.12 C
+ATOM 514 CD1 LEU A 69 21.589 1.929 27.592 1.00 4.08 C
+ATOM 515 CD2 LEU A 69 21.340 2.773 25.258 1.00 5.09 C
+ATOM 516 N THR A 70 25.641 1.641 25.272 1.00 12.97 N
+ATOM 517 CA THR A 70 26.809 2.477 25.470 1.00 18.99 C
+ATOM 518 C THR A 70 27.229 3.128 24.158 1.00 23.61 C
+ATOM 519 O THR A 70 27.213 4.349 24.024 1.00 28.56 O
+ATOM 520 CB THR A 70 27.999 1.647 26.010 1.00 24.76 C
+ATOM 521 OG1 THR A 70 27.834 1.420 27.416 1.00 21.07 O
+ATOM 522 CG2 THR A 70 29.311 2.380 25.772 1.00 23.66 C
+ATOM 523 N MET A 71 27.601 2.301 23.190 1.00 25.17 N
+ATOM 524 CA MET A 71 28.053 2.791 21.896 1.00 26.96 C
+ATOM 525 C MET A 71 26.989 3.537 21.099 1.00 27.38 C
+ATOM 526 O MET A 71 27.282 4.536 20.440 1.00 29.72 O
+ATOM 527 CB MET A 71 28.580 1.628 21.056 1.00 24.51 C
+ATOM 528 CG MET A 71 28.834 2.000 19.603 1.00 33.36 C
+ATOM 529 SD MET A 71 28.000 0.915 18.443 1.00 30.99 S
+ATOM 530 CE MET A 71 26.458 0.657 19.262 1.00 32.95 C
+ATOM 531 N MET A 72 25.759 3.041 21.145 1.00 26.28 N
+ATOM 532 CA MET A 72 24.673 3.661 20.407 1.00 27.29 C
+ATOM 533 C MET A 72 24.353 5.047 20.942 1.00 28.52 C
+ATOM 534 O MET A 72 24.072 5.968 20.177 1.00 30.44 O
+ATOM 535 CB MET A 72 23.429 2.777 20.470 1.00 32.02 C
+ATOM 536 CG MET A 72 22.935 2.285 19.113 1.00 37.41 C
+ATOM 537 SD MET A 72 24.232 2.135 17.859 1.00 42.13 S
+ATOM 538 CE MET A 72 23.503 3.091 16.505 1.00 44.81 C
+ATOM 539 N ALA A 73 24.407 5.192 22.260 1.00 35.06 N
+ATOM 540 CA ALA A 73 24.121 6.464 22.908 1.00 38.41 C
+ATOM 541 C ALA A 73 25.344 7.375 22.948 1.00 47.95 C
+ATOM 542 O ALA A 73 25.234 8.539 23.331 1.00 55.21 O
+ATOM 543 CB ALA A 73 23.610 6.220 24.322 1.00 28.91 C
+ATOM 544 N ARG A 74 26.507 6.852 22.562 1.00 55.11 N
+ATOM 545 CA ARG A 74 27.733 7.647 22.568 1.00 59.46 C
+ATOM 546 C ARG A 74 27.547 8.890 21.708 1.00 64.25 C
+ATOM 547 O ARG A 74 26.951 8.832 20.632 1.00 61.72 O
+ATOM 548 CB ARG A 74 28.915 6.824 22.048 1.00 59.63 C
+ATOM 549 N LYS A 75 28.060 10.016 22.193 1.00 73.51 N
+ATOM 550 CA LYS A 75 27.943 11.289 21.491 1.00 81.45 C
+ATOM 551 C LYS A 75 28.712 11.333 20.172 1.00 87.60 C
+ATOM 552 O LYS A 75 29.945 11.322 20.153 1.00 89.44 O
+ATOM 553 CB LYS A 75 28.403 12.420 22.398 1.00 75.91 C
+ATOM 554 N MET A 76 27.969 11.396 19.070 1.00 92.48 N
+ATOM 555 CA MET A 76 28.562 11.446 17.741 1.00 94.28 C
+ATOM 556 C MET A 76 28.921 12.881 17.372 1.00 95.70 C
+ATOM 557 O MET A 76 28.082 13.631 16.876 1.00 95.53 O
+ATOM 558 CB MET A 76 27.593 10.865 16.717 1.00 94.10 C
+ATOM 559 N LYS A 77 30.172 13.255 17.624 1.00 97.68 N
+ATOM 560 CA LYS A 77 30.666 14.606 17.319 1.00100.00 C
+ATOM 561 C LYS A 77 30.389 14.958 15.855 1.00100.00 C
+ATOM 562 O LYS A 77 30.155 14.073 15.019 1.00 99.56 O
+ATOM 563 CB LYS A 77 32.174 14.680 17.564 1.00100.00 C
+ATOM 564 N ASP A 78 30.416 16.259 15.570 1.00100.00 N
+ATOM 565 CA ASP A 78 30.187 16.780 14.228 1.00100.00 C
+ATOM 566 C ASP A 78 31.495 16.767 13.442 1.00100.00 C
+ATOM 567 O ASP A 78 31.504 16.966 12.224 1.00100.00 O
+ATOM 568 CB ASP A 78 29.639 18.202 14.305 1.00100.00 C
+ATOM 569 N THR A 79 32.599 16.546 14.150 1.00 99.99 N
+ATOM 570 CA THR A 79 33.896 16.493 13.501 1.00100.00 C
+ATOM 571 C THR A 79 34.153 15.081 13.008 1.00 99.94 C
+ATOM 572 O THR A 79 35.011 14.845 12.154 1.00 98.26 O
+ATOM 573 N ASP A 80 33.390 14.141 13.562 1.00 98.52 N
+ATOM 574 CA ASP A 80 33.485 12.727 13.214 1.00 94.98 C
+ATOM 575 C ASP A 80 33.580 12.541 11.702 1.00 91.92 C
+ATOM 576 O ASP A 80 33.415 13.494 10.937 1.00 93.33 O
+ATOM 577 CB ASP A 80 32.255 11.983 13.753 1.00 93.79 C
+ATOM 578 CG ASP A 80 32.288 10.495 13.451 1.00 94.02 C
+ATOM 579 OD1 ASP A 80 31.862 10.096 12.344 1.00 88.36 O
+ATOM 580 OD2 ASP A 80 32.735 9.723 14.326 1.00 94.97 O
+ATOM 581 N SER A 81 33.856 11.312 11.276 1.00 86.30 N
+ATOM 582 CA SER A 81 33.951 11.013 9.855 1.00 77.66 C
+ATOM 583 C SER A 81 32.561 11.188 9.258 1.00 71.00 C
+ATOM 584 O SER A 81 31.690 10.334 9.425 1.00 69.98 O
+ATOM 585 CB SER A 81 34.438 9.576 9.638 1.00 76.51 C
+ATOM 586 N GLU A 82 32.352 12.308 8.578 1.00 60.67 N
+ATOM 587 CA GLU A 82 31.064 12.588 7.962 1.00 58.56 C
+ATOM 588 C GLU A 82 30.770 11.602 6.828 1.00 52.92 C
+ATOM 589 O GLU A 82 29.611 11.289 6.556 1.00 52.22 O
+ATOM 590 CB GLU A 82 31.035 14.032 7.437 1.00 60.33 C
+ATOM 591 CG GLU A 82 31.849 14.267 6.173 1.00 60.56 C
+ATOM 592 CD GLU A 82 31.097 13.867 4.916 1.00 63.64 C
+ATOM 593 OE1 GLU A 82 30.193 14.623 4.497 1.00 67.27 O
+ATOM 594 OE2 GLU A 82 31.407 12.798 4.347 1.00 57.86 O
+ATOM 595 N GLU A 83 31.826 11.113 6.181 1.00 47.90 N
+ATOM 596 CA GLU A 83 31.699 10.168 5.076 1.00 40.66 C
+ATOM 597 C GLU A 83 30.896 8.952 5.516 1.00 41.72 C
+ATOM 598 O GLU A 83 30.329 8.232 4.690 1.00 37.47 O
+ATOM 599 CB GLU A 83 33.083 9.729 4.597 1.00 36.20 C
+ATOM 600 CG GLU A 83 33.062 8.574 3.608 1.00 31.97 C
+ATOM 601 N GLU A 84 30.853 8.728 6.825 1.00 41.78 N
+ATOM 602 CA GLU A 84 30.112 7.604 7.379 1.00 40.82 C
+ATOM 603 C GLU A 84 28.620 7.920 7.385 1.00 31.93 C
+ATOM 604 O GLU A 84 27.816 7.110 6.931 1.00 31.42 O
+ATOM 605 CB GLU A 84 30.599 7.299 8.801 1.00 55.05 C
+ATOM 606 CG GLU A 84 31.280 5.936 8.949 1.00 67.68 C
+ATOM 607 CD GLU A 84 32.584 6.006 9.727 1.00 73.34 C
+ATOM 608 OE1 GLU A 84 33.096 7.128 9.932 1.00 76.72 O
+ATOM 609 OE2 GLU A 84 33.097 4.938 10.132 1.00 75.46 O
+ATOM 610 N ILE A 85 28.263 9.097 7.899 1.00 28.20 N
+ATOM 611 CA ILE A 85 26.871 9.550 7.951 1.00 24.73 C
+ATOM 612 C ILE A 85 26.355 9.569 6.529 1.00 21.60 C
+ATOM 613 O ILE A 85 25.244 9.134 6.245 1.00 26.48 O
+ATOM 614 CB ILE A 85 26.743 11.001 8.484 1.00 30.20 C
+ATOM 615 CG1 ILE A 85 27.152 11.075 9.957 1.00 30.21 C
+ATOM 616 CG2 ILE A 85 25.307 11.492 8.305 1.00 28.57 C
+ATOM 617 CD1 ILE A 85 27.732 9.785 10.504 1.00 37.49 C
+ATOM 618 N ARG A 86 27.184 10.100 5.642 1.00 21.49 N
+ATOM 619 CA ARG A 86 26.855 10.195 4.233 1.00 22.65 C
+ATOM 620 C ARG A 86 26.549 8.812 3.676 1.00 23.38 C
+ATOM 621 O ARG A 86 25.558 8.614 2.971 1.00 27.85 O
+ATOM 622 CB ARG A 86 28.024 10.818 3.475 1.00 19.77 C
+ATOM 623 CG ARG A 86 27.719 11.132 2.019 1.00 32.03 C
+ATOM 624 CD ARG A 86 27.298 12.587 1.834 1.00 39.23 C
+ATOM 625 NE ARG A 86 25.928 12.700 1.335 1.00 48.22 N
+ATOM 626 CZ ARG A 86 25.345 13.851 1.011 1.00 51.72 C
+ATOM 627 NH1 ARG A 86 26.016 14.989 1.132 1.00 50.57 N
+ATOM 628 NH2 ARG A 86 24.091 13.866 0.575 1.00 52.93 N
+ATOM 629 N GLU A 87 27.411 7.854 3.990 1.00 25.60 N
+ATOM 630 CA GLU A 87 27.216 6.491 3.528 1.00 25.36 C
+ATOM 631 C GLU A 87 25.871 6.003 4.045 1.00 22.28 C
+ATOM 632 O GLU A 87 25.117 5.354 3.328 1.00 25.79 O
+ATOM 633 CB GLU A 87 28.332 5.598 4.059 1.00 29.73 C
+ATOM 634 CG GLU A 87 29.246 5.059 2.986 1.00 47.94 C
+ATOM 635 CD GLU A 87 30.402 4.280 3.566 1.00 58.66 C
+ATOM 636 OE1 GLU A 87 30.246 3.743 4.684 1.00 62.49 O
+ATOM 637 OE2 GLU A 87 31.466 4.207 2.911 1.00 66.78 O
+ATOM 638 N ALA A 88 25.583 6.331 5.298 1.00 16.14 N
+ATOM 639 CA ALA A 88 24.341 5.947 5.942 1.00 13.63 C
+ATOM 640 C ALA A 88 23.119 6.581 5.271 1.00 19.28 C
+ATOM 641 O ALA A 88 22.082 5.940 5.136 1.00 26.21 O
+ATOM 642 CB ALA A 88 24.393 6.335 7.415 1.00 20.40 C
+ATOM 643 N PHE A 89 23.233 7.838 4.856 1.00 16.85 N
+ATOM 644 CA PHE A 89 22.120 8.520 4.200 1.00 15.54 C
+ATOM 645 C PHE A 89 21.775 7.899 2.847 1.00 16.40 C
+ATOM 646 O PHE A 89 20.608 7.839 2.458 1.00 16.45 O
+ATOM 647 CB PHE A 89 22.455 9.998 3.988 1.00 13.26 C
+ATOM 648 CG PHE A 89 21.331 10.798 3.374 1.00 6.43 C
+ATOM 649 CD1 PHE A 89 20.216 11.151 4.130 1.00 11.59 C
+ATOM 650 CD2 PHE A 89 21.408 11.230 2.061 1.00 5.43 C
+ATOM 651 CE1 PHE A 89 19.201 11.926 3.587 1.00 2.00 C
+ATOM 652 CE2 PHE A 89 20.406 12.000 1.511 1.00 5.23 C
+ATOM 653 CZ PHE A 89 19.296 12.351 2.281 1.00 7.95 C
+ATOM 654 N ARG A 90 22.802 7.446 2.139 1.00 13.50 N
+ATOM 655 CA ARG A 90 22.641 6.862 0.822 1.00 12.36 C
+ATOM 656 C ARG A 90 21.893 5.538 0.832 1.00 18.76 C
+ATOM 657 O ARG A 90 21.292 5.153 -0.178 1.00 24.43 O
+ATOM 658 CB ARG A 90 24.014 6.677 0.163 1.00 14.60 C
+ATOM 659 CG ARG A 90 24.145 7.328 -1.216 1.00 14.43 C
+ATOM 660 CD ARG A 90 25.542 7.857 -1.447 1.00 6.86 C
+ATOM 661 NE ARG A 90 26.518 7.104 -0.664 1.00 14.69 N
+ATOM 662 CZ ARG A 90 27.729 7.543 -0.327 1.00 10.26 C
+ATOM 663 NH1 ARG A 90 28.142 8.749 -0.700 1.00 9.91 N
+ATOM 664 NH2 ARG A 90 28.537 6.761 0.376 1.00 16.84 N
+ATOM 665 N VAL A 91 21.926 4.827 1.954 1.00 18.59 N
+ATOM 666 CA VAL A 91 21.222 3.552 2.014 1.00 17.75 C
+ATOM 667 C VAL A 91 19.719 3.800 2.003 1.00 19.23 C
+ATOM 668 O VAL A 91 18.958 3.026 1.425 1.00 25.07 O
+ATOM 669 CB VAL A 91 21.596 2.749 3.271 1.00 20.27 C
+ATOM 670 CG1 VAL A 91 22.930 2.056 3.060 1.00 28.79 C
+ATOM 671 CG2 VAL A 91 21.660 3.658 4.466 1.00 16.19 C
+ATOM 672 N PHE A 92 19.295 4.883 2.650 1.00 16.67 N
+ATOM 673 CA PHE A 92 17.885 5.236 2.689 1.00 11.36 C
+ATOM 674 C PHE A 92 17.499 5.850 1.359 1.00 9.10 C
+ATOM 675 O PHE A 92 16.731 5.261 0.610 1.00 14.33 O
+ATOM 676 CB PHE A 92 17.612 6.236 3.804 1.00 13.80 C
+ATOM 677 CG PHE A 92 17.667 5.637 5.165 1.00 7.59 C
+ATOM 678 CD1 PHE A 92 16.554 5.020 5.701 1.00 9.27 C
+ATOM 679 CD2 PHE A 92 18.847 5.657 5.895 1.00 12.55 C
+ATOM 680 CE1 PHE A 92 16.606 4.417 6.952 1.00 16.00 C
+ATOM 681 CE2 PHE A 92 18.918 5.061 7.143 1.00 20.03 C
+ATOM 682 CZ PHE A 92 17.792 4.436 7.676 1.00 20.73 C
+ATOM 683 N ASP A 93 18.046 7.025 1.059 1.00 9.98 N
+ATOM 684 CA ASP A 93 17.738 7.712 -0.193 1.00 8.22 C
+ATOM 685 C ASP A 93 18.180 6.883 -1.384 1.00 9.16 C
+ATOM 686 O ASP A 93 19.160 7.204 -2.044 1.00 13.59 O
+ATOM 687 CB ASP A 93 18.420 9.078 -0.222 1.00 4.61 C
+ATOM 688 CG ASP A 93 17.980 9.926 -1.404 1.00 16.83 C
+ATOM 689 OD1 ASP A 93 17.056 9.501 -2.126 1.00 20.56 O
+ATOM 690 OD2 ASP A 93 18.560 11.021 -1.611 1.00 10.97 O
+ATOM 691 N LYS A 94 17.431 5.821 -1.666 1.00 15.45 N
+ATOM 692 CA LYS A 94 17.744 4.908 -2.762 1.00 24.09 C
+ATOM 693 C LYS A 94 17.572 5.489 -4.160 1.00 27.12 C
+ATOM 694 O LYS A 94 18.132 4.961 -5.122 1.00 31.78 O
+ATOM 695 CB LYS A 94 16.900 3.635 -2.637 1.00 27.12 C
+ATOM 696 CG LYS A 94 17.517 2.573 -1.739 1.00 28.30 C
+ATOM 697 CD LYS A 94 16.537 2.081 -0.688 1.00 33.14 C
+ATOM 698 CE LYS A 94 15.243 2.880 -0.696 1.00 35.87 C
+ATOM 699 NZ LYS A 94 14.412 2.572 -1.900 1.00 33.66 N
+ATOM 700 N ASP A 95 16.787 6.553 -4.282 1.00 26.91 N
+ATOM 701 CA ASP A 95 16.583 7.187 -5.580 1.00 22.54 C
+ATOM 702 C ASP A 95 17.629 8.283 -5.759 1.00 19.20 C
+ATOM 703 O ASP A 95 17.736 8.882 -6.820 1.00 26.27 O
+ATOM 704 CB ASP A 95 15.170 7.787 -5.682 1.00 27.09 C
+ATOM 705 CG ASP A 95 14.840 8.736 -4.531 1.00 34.34 C
+ATOM 706 OD1 ASP A 95 15.729 9.499 -4.088 1.00 31.66 O
+ATOM 707 OD2 ASP A 95 13.680 8.719 -4.067 1.00 41.61 O
+ATOM 708 N GLY A 96 18.394 8.539 -4.705 1.00 14.09 N
+ATOM 709 CA GLY A 96 19.423 9.559 -4.758 1.00 17.48 C
+ATOM 710 C GLY A 96 18.946 10.985 -4.989 1.00 19.05 C
+ATOM 711 O GLY A 96 19.736 11.841 -5.396 1.00 20.91 O
+ATOM 712 N ASN A 97 17.673 11.264 -4.721 1.00 15.65 N
+ATOM 713 CA ASN A 97 17.148 12.611 -4.933 1.00 12.51 C
+ATOM 714 C ASN A 97 17.417 13.615 -3.804 1.00 14.09 C
+ATOM 715 O ASN A 97 17.132 14.798 -3.939 1.00 14.33 O
+ATOM 716 CB ASN A 97 15.651 12.539 -5.240 1.00 9.87 C
+ATOM 717 CG ASN A 97 14.791 12.464 -3.996 1.00 14.29 C
+ATOM 718 OD1 ASN A 97 15.123 11.792 -3.005 1.00 18.48 O
+ATOM 719 ND2 ASN A 97 13.659 13.147 -4.047 1.00 12.45 N
+ATOM 720 N GLY A 98 17.971 13.141 -2.692 1.00 18.36 N
+ATOM 721 CA GLY A 98 18.281 14.029 -1.586 1.00 11.48 C
+ATOM 722 C GLY A 98 17.250 14.055 -0.479 1.00 14.28 C
+ATOM 723 O GLY A 98 17.379 14.822 0.469 1.00 18.35 O
+ATOM 724 N TYR A 99 16.229 13.216 -0.589 1.00 17.70 N
+ATOM 725 CA TYR A 99 15.175 13.180 0.411 1.00 12.77 C
+ATOM 726 C TYR A 99 14.728 11.773 0.737 1.00 11.35 C
+ATOM 727 O TYR A 99 14.327 11.028 -0.155 1.00 7.49 O
+ATOM 728 CB TYR A 99 13.957 13.971 -0.077 1.00 8.38 C
+ATOM 729 CG TYR A 99 14.225 15.442 -0.267 1.00 7.31 C
+ATOM 730 CD1 TYR A 99 14.178 16.324 0.807 1.00 2.00 C
+ATOM 731 CD2 TYR A 99 14.576 15.941 -1.515 1.00 4.38 C
+ATOM 732 CE1 TYR A 99 14.480 17.661 0.638 1.00 9.41 C
+ATOM 733 CE2 TYR A 99 14.880 17.268 -1.696 1.00 2.00 C
+ATOM 734 CZ TYR A 99 14.833 18.126 -0.620 1.00 11.04 C
+ATOM 735 OH TYR A 99 15.151 19.451 -0.812 1.00 21.92 O
+ATOM 736 N ILE A 100 14.793 11.418 2.018 1.00 11.34 N
+ATOM 737 CA ILE A 100 14.342 10.104 2.459 1.00 14.37 C
+ATOM 738 C ILE A 100 12.825 10.172 2.683 1.00 19.87 C
+ATOM 739 O ILE A 100 12.338 10.971 3.494 1.00 11.74 O
+ATOM 740 CB ILE A 100 15.000 9.663 3.793 1.00 13.14 C
+ATOM 741 CG1 ILE A 100 16.524 9.623 3.658 1.00 11.68 C
+ATOM 742 CG2 ILE A 100 14.472 8.298 4.192 1.00 2.00 C
+ATOM 743 CD1 ILE A 100 17.238 9.594 4.992 1.00 4.82 C
+ATOM 744 N SER A 101 12.096 9.343 1.938 1.00 16.25 N
+ATOM 745 CA SER A 101 10.646 9.251 2.029 1.00 17.57 C
+ATOM 746 C SER A 101 10.308 8.044 2.905 1.00 25.51 C
+ATOM 747 O SER A 101 11.161 7.187 3.139 1.00 29.69 O
+ATOM 748 CB SER A 101 10.049 9.041 0.641 1.00 20.07 C
+ATOM 749 OG SER A 101 10.280 7.713 0.183 1.00 15.89 O
+ATOM 750 N ALA A 102 9.069 7.967 3.383 1.00 24.60 N
+ATOM 751 CA ALA A 102 8.675 6.846 4.224 1.00 21.49 C
+ATOM 752 C ALA A 102 8.909 5.565 3.438 1.00 18.85 C
+ATOM 753 O ALA A 102 9.360 4.561 3.986 1.00 15.96 O
+ATOM 754 CB ALA A 102 7.210 6.966 4.619 1.00 25.86 C
+ATOM 755 N ALA A 103 8.607 5.611 2.145 1.00 10.38 N
+ATOM 756 CA ALA A 103 8.796 4.450 1.284 1.00 14.26 C
+ATOM 757 C ALA A 103 10.230 3.961 1.444 1.00 15.15 C
+ATOM 758 O ALA A 103 10.463 2.820 1.842 1.00 17.19 O
+ATOM 759 CB ALA A 103 8.527 4.821 -0.168 1.00 13.06 C
+ATOM 760 N GLU A 104 11.180 4.842 1.138 1.00 17.53 N
+ATOM 761 CA GLU A 104 12.603 4.540 1.246 1.00 14.55 C
+ATOM 762 C GLU A 104 12.952 4.002 2.633 1.00 14.07 C
+ATOM 763 O GLU A 104 13.794 3.111 2.764 1.00 17.48 O
+ATOM 764 CB GLU A 104 13.426 5.795 0.929 1.00 11.66 C
+ATOM 765 CG GLU A 104 13.418 6.159 -0.562 1.00 15.51 C
+ATOM 766 CD GLU A 104 14.222 7.408 -0.890 1.00 27.08 C
+ATOM 767 OE1 GLU A 104 14.115 8.419 -0.164 1.00 30.83 O
+ATOM 768 OE2 GLU A 104 14.965 7.391 -1.892 1.00 33.52 O
+ATOM 769 N LEU A 105 12.295 4.532 3.662 1.00 11.91 N
+ATOM 770 CA LEU A 105 12.531 4.086 5.037 1.00 14.82 C
+ATOM 771 C LEU A 105 11.946 2.682 5.190 1.00 19.88 C
+ATOM 772 O LEU A 105 12.581 1.772 5.734 1.00 15.98 O
+ATOM 773 CB LEU A 105 11.848 5.036 6.032 1.00 14.70 C
+ATOM 774 CG LEU A 105 11.598 4.542 7.467 1.00 8.04 C
+ATOM 775 CD1 LEU A 105 12.590 3.465 7.828 1.00 9.18 C
+ATOM 776 CD2 LEU A 105 11.744 5.699 8.443 1.00 10.07 C
+ATOM 777 N ARG A 106 10.720 2.528 4.704 1.00 24.94 N
+ATOM 778 CA ARG A 106 10.014 1.258 4.741 1.00 25.56 C
+ATOM 779 C ARG A 106 10.860 0.194 4.033 1.00 25.02 C
+ATOM 780 O ARG A 106 11.194 -0.838 4.615 1.00 25.13 O
+ATOM 781 CB ARG A 106 8.659 1.417 4.043 1.00 28.88 C
+ATOM 782 CG ARG A 106 7.944 0.118 3.716 1.00 42.26 C
+ATOM 783 CD ARG A 106 6.519 0.388 3.257 1.00 53.36 C
+ATOM 784 NE ARG A 106 5.561 0.260 4.353 1.00 70.41 N
+ATOM 785 CZ ARG A 106 4.961 1.287 4.953 1.00 76.60 C
+ATOM 786 NH1 ARG A 106 5.216 2.532 4.567 1.00 76.78 N
+ATOM 787 NH2 ARG A 106 4.107 1.066 5.944 1.00 78.98 N
+ATOM 788 N HIS A 107 11.212 0.461 2.780 1.00 19.92 N
+ATOM 789 CA HIS A 107 12.014 -0.464 1.994 1.00 20.09 C
+ATOM 790 C HIS A 107 13.215 -0.993 2.773 1.00 20.62 C
+ATOM 791 O HIS A 107 13.520 -2.184 2.724 1.00 18.22 O
+ATOM 792 CB HIS A 107 12.489 0.226 0.718 1.00 22.37 C
+ATOM 793 CG HIS A 107 11.371 0.717 -0.146 1.00 28.15 C
+ATOM 794 ND1 HIS A 107 10.071 0.285 0.003 1.00 37.77 N
+ATOM 795 CD2 HIS A 107 11.360 1.592 -1.179 1.00 32.05 C
+ATOM 796 CE1 HIS A 107 9.306 0.870 -0.901 1.00 36.27 C
+ATOM 797 NE2 HIS A 107 10.064 1.668 -1.631 1.00 38.28 N
+ATOM 798 N VAL A 108 13.898 -0.103 3.486 1.00 23.52 N
+ATOM 799 CA VAL A 108 15.062 -0.497 4.276 1.00 19.65 C
+ATOM 800 C VAL A 108 14.635 -1.427 5.391 1.00 17.60 C
+ATOM 801 O VAL A 108 15.253 -2.464 5.615 1.00 20.11 O
+ATOM 802 CB VAL A 108 15.760 0.712 4.930 1.00 18.42 C
+ATOM 803 CG1 VAL A 108 16.712 0.224 6.011 1.00 19.68 C
+ATOM 804 CG2 VAL A 108 16.517 1.508 3.887 1.00 21.14 C
+ATOM 805 N MET A 109 13.578 -1.044 6.099 1.00 20.68 N
+ATOM 806 CA MET A 109 13.074 -1.855 7.196 1.00 22.68 C
+ATOM 807 C MET A 109 12.800 -3.271 6.688 1.00 24.61 C
+ATOM 808 O MET A 109 13.320 -4.250 7.240 1.00 26.59 O
+ATOM 809 CB MET A 109 11.795 -1.237 7.768 1.00 26.82 C
+ATOM 810 CG MET A 109 12.018 -0.119 8.791 1.00 31.58 C
+ATOM 811 SD MET A 109 13.546 -0.238 9.760 1.00 31.29 S
+ATOM 812 CE MET A 109 14.422 1.182 9.120 1.00 29.64 C
+ATOM 813 N THR A 110 11.990 -3.370 5.635 1.00 19.08 N
+ATOM 814 CA THR A 110 11.654 -4.657 5.029 1.00 21.65 C
+ATOM 815 C THR A 110 12.938 -5.465 4.821 1.00 25.01 C
+ATOM 816 O THR A 110 13.047 -6.623 5.236 1.00 24.48 O
+ATOM 817 CB THR A 110 10.986 -4.470 3.648 1.00 20.65 C
+ATOM 818 OG1 THR A 110 9.592 -4.200 3.813 1.00 25.16 O
+ATOM 819 CG2 THR A 110 11.140 -5.710 2.815 1.00 12.32 C
+ATOM 820 N ASN A 111 13.916 -4.844 4.176 1.00 24.14 N
+ATOM 821 CA ASN A 111 15.172 -5.522 3.914 1.00 25.56 C
+ATOM 822 C ASN A 111 15.911 -5.930 5.188 1.00 22.12 C
+ATOM 823 O ASN A 111 16.761 -6.819 5.158 1.00 16.22 O
+ATOM 824 CB ASN A 111 16.067 -4.648 3.038 1.00 24.24 C
+ATOM 825 CG ASN A 111 16.908 -5.470 2.081 1.00 37.85 C
+ATOM 826 OD1 ASN A 111 16.586 -6.625 1.787 1.00 33.91 O
+ATOM 827 ND2 ASN A 111 17.997 -4.882 1.592 1.00 47.45 N
+ATOM 828 N LEU A 112 15.585 -5.282 6.303 1.00 21.94 N
+ATOM 829 CA LEU A 112 16.219 -5.593 7.580 1.00 23.79 C
+ATOM 830 C LEU A 112 15.454 -6.705 8.292 1.00 24.47 C
+ATOM 831 O LEU A 112 15.765 -7.053 9.429 1.00 19.28 O
+ATOM 832 CB LEU A 112 16.246 -4.351 8.472 1.00 21.01 C
+ATOM 833 CG LEU A 112 17.419 -3.392 8.264 1.00 20.90 C
+ATOM 834 CD1 LEU A 112 17.107 -2.026 8.909 1.00 23.22 C
+ATOM 835 CD2 LEU A 112 18.670 -4.005 8.867 1.00 14.99 C
+ATOM 836 N GLY A 113 14.451 -7.252 7.609 1.00 31.66 N
+ATOM 837 CA GLY A 113 13.633 -8.304 8.182 1.00 33.71 C
+ATOM 838 C GLY A 113 12.582 -7.695 9.085 1.00 41.39 C
+ATOM 839 O GLY A 113 11.882 -8.397 9.813 1.00 43.94 O
+ATOM 840 N GLU A 114 12.469 -6.373 9.028 1.00 48.14 N
+ATOM 841 CA GLU A 114 11.519 -5.646 9.856 1.00 52.25 C
+ATOM 842 C GLU A 114 10.212 -5.326 9.149 1.00 53.90 C
+ATOM 843 O GLU A 114 10.191 -5.033 7.956 1.00 57.67 O
+ATOM 844 CB GLU A 114 12.157 -4.349 10.359 1.00 56.23 C
+ATOM 845 CG GLU A 114 12.365 -4.324 11.859 1.00 61.55 C
+ATOM 846 CD GLU A 114 11.699 -5.500 12.541 1.00 63.37 C
+ATOM 847 OE1 GLU A 114 10.457 -5.470 12.691 1.00 69.50 O
+ATOM 848 OE2 GLU A 114 12.413 -6.452 12.920 1.00 58.45 O
+ATOM 849 N LYS A 115 9.119 -5.385 9.900 1.00 58.17 N
+ATOM 850 CA LYS A 115 7.798 -5.089 9.365 1.00 60.45 C
+ATOM 851 C LYS A 115 7.166 -4.024 10.255 1.00 56.63 C
+ATOM 852 O LYS A 115 7.042 -4.217 11.465 1.00 58.38 O
+ATOM 853 CB LYS A 115 6.931 -6.353 9.355 1.00 63.06 C
+ATOM 854 N LEU A 116 6.782 -2.897 9.661 1.00 48.46 N
+ATOM 855 CA LEU A 116 6.171 -1.813 10.423 1.00 48.80 C
+ATOM 856 C LEU A 116 4.870 -1.315 9.822 1.00 48.64 C
+ATOM 857 O LEU A 116 4.654 -1.397 8.613 1.00 51.38 O
+ATOM 858 CB LEU A 116 7.138 -0.635 10.547 1.00 43.88 C
+ATOM 859 CG LEU A 116 8.594 -1.033 10.733 1.00 40.15 C
+ATOM 860 CD1 LEU A 116 9.159 -1.452 9.391 1.00 47.92 C
+ATOM 861 CD2 LEU A 116 9.377 0.116 11.314 1.00 34.16 C
+ATOM 862 N THR A 117 4.003 -0.794 10.681 1.00 49.11 N
+ATOM 863 CA THR A 117 2.727 -0.268 10.235 1.00 46.71 C
+ATOM 864 C THR A 117 3.009 1.040 9.523 1.00 44.88 C
+ATOM 865 O THR A 117 4.053 1.652 9.730 1.00 41.27 O
+ATOM 866 CB THR A 117 1.790 0.007 11.416 1.00 49.26 C
+ATOM 867 OG1 THR A 117 1.830 -1.097 12.328 1.00 47.60 O
+ATOM 868 CG2 THR A 117 0.362 0.196 10.922 1.00 56.20 C
+ATOM 869 N ASP A 118 2.084 1.466 8.676 1.00 43.53 N
+ATOM 870 CA ASP A 118 2.266 2.711 7.957 1.00 41.14 C
+ATOM 871 C ASP A 118 2.516 3.848 8.939 1.00 42.01 C
+ATOM 872 O ASP A 118 3.279 4.763 8.647 1.00 41.73 O
+ATOM 873 CB ASP A 118 1.028 3.015 7.118 1.00 42.34 C
+ATOM 874 CG ASP A 118 1.051 2.313 5.782 1.00 44.15 C
+ATOM 875 OD1 ASP A 118 1.660 1.227 5.693 1.00 47.97 O
+ATOM 876 OD2 ASP A 118 0.462 2.846 4.820 1.00 47.32 O
+ATOM 877 N GLU A 119 1.881 3.775 10.106 1.00 41.40 N
+ATOM 878 CA GLU A 119 2.017 4.810 11.129 1.00 45.57 C
+ATOM 879 C GLU A 119 3.360 4.772 11.834 1.00 39.37 C
+ATOM 880 O GLU A 119 3.934 5.814 12.143 1.00 36.92 O
+ATOM 881 CB GLU A 119 0.901 4.677 12.169 1.00 57.58 C
+ATOM 882 CG GLU A 119 0.499 3.237 12.461 1.00 70.54 C
+ATOM 883 CD GLU A 119 0.168 3.008 13.925 1.00 73.34 C
+ATOM 884 OE1 GLU A 119 0.593 3.831 14.762 1.00 74.00 O
+ATOM 885 OE2 GLU A 119 -0.517 2.008 14.236 1.00 74.45 O
+ATOM 886 N GLU A 120 3.847 3.567 12.107 1.00 37.53 N
+ATOM 887 CA GLU A 120 5.138 3.411 12.766 1.00 30.41 C
+ATOM 888 C GLU A 120 6.156 4.225 11.974 1.00 28.86 C
+ATOM 889 O GLU A 120 6.883 5.053 12.533 1.00 24.43 O
+ATOM 890 CB GLU A 120 5.565 1.937 12.777 1.00 26.48 C
+ATOM 891 CG GLU A 120 4.529 0.972 13.339 1.00 31.47 C
+ATOM 892 CD GLU A 120 5.148 -0.345 13.803 1.00 31.69 C
+ATOM 893 OE1 GLU A 120 5.600 -0.433 14.969 1.00 25.40 O
+ATOM 894 OE2 GLU A 120 5.181 -1.298 12.998 1.00 32.59 O
+ATOM 895 N VAL A 121 6.181 3.981 10.665 1.00 21.16 N
+ATOM 896 CA VAL A 121 7.091 4.650 9.751 1.00 25.47 C
+ATOM 897 C VAL A 121 6.887 6.159 9.691 1.00 32.08 C
+ATOM 898 O VAL A 121 7.857 6.922 9.695 1.00 32.41 O
+ATOM 899 CB VAL A 121 6.944 4.084 8.339 1.00 27.51 C
+ATOM 900 CG1 VAL A 121 7.769 4.896 7.361 1.00 30.21 C
+ATOM 901 CG2 VAL A 121 7.380 2.631 8.326 1.00 34.76 C
+ATOM 902 N ASP A 122 5.626 6.585 9.630 1.00 36.46 N
+ATOM 903 CA ASP A 122 5.291 8.006 9.569 1.00 38.30 C
+ATOM 904 C ASP A 122 5.805 8.740 10.804 1.00 37.64 C
+ATOM 905 O ASP A 122 6.436 9.793 10.699 1.00 39.27 O
+ATOM 906 CB ASP A 122 3.776 8.183 9.448 1.00 45.37 C
+ATOM 907 CG ASP A 122 3.235 7.697 8.108 1.00 57.26 C
+ATOM 908 OD1 ASP A 122 4.016 7.640 7.128 1.00 58.73 O
+ATOM 909 OD2 ASP A 122 2.027 7.370 8.035 1.00 61.89 O
+ATOM 910 N GLU A 123 5.530 8.183 11.977 1.00 31.16 N
+ATOM 911 CA GLU A 123 5.992 8.790 13.214 1.00 27.93 C
+ATOM 912 C GLU A 123 7.518 8.888 13.171 1.00 25.15 C
+ATOM 913 O GLU A 123 8.102 9.827 13.711 1.00 23.79 O
+ATOM 914 CB GLU A 123 5.544 7.948 14.412 1.00 24.56 C
+ATOM 915 N MET A 124 8.154 7.914 12.519 1.00 24.18 N
+ATOM 916 CA MET A 124 9.610 7.879 12.396 1.00 21.38 C
+ATOM 917 C MET A 124 10.116 9.062 11.570 1.00 21.80 C
+ATOM 918 O MET A 124 11.049 9.762 11.959 1.00 19.46 O
+ATOM 919 CB MET A 124 10.054 6.566 11.741 1.00 26.73 C
+ATOM 920 CG MET A 124 9.917 5.332 12.643 1.00 32.38 C
+ATOM 921 SD MET A 124 11.205 4.068 12.375 1.00 29.55 S
+ATOM 922 CE MET A 124 10.250 2.761 11.769 1.00 23.57 C
+ATOM 923 N ILE A 125 9.492 9.278 10.423 1.00 23.39 N
+ATOM 924 CA ILE A 125 9.868 10.378 9.548 1.00 22.94 C
+ATOM 925 C ILE A 125 9.669 11.728 10.248 1.00 23.69 C
+ATOM 926 O ILE A 125 10.554 12.587 10.244 1.00 29.13 O
+ATOM 927 CB ILE A 125 9.023 10.359 8.262 1.00 19.67 C
+ATOM 928 CG1 ILE A 125 9.463 9.196 7.374 1.00 10.99 C
+ATOM 929 CG2 ILE A 125 9.146 11.690 7.542 1.00 11.69 C
+ATOM 930 CD1 ILE A 125 10.905 9.287 6.933 1.00 16.18 C
+ATOM 931 N ARG A 126 8.506 11.897 10.862 1.00 22.34 N
+ATOM 932 CA ARG A 126 8.161 13.129 11.552 1.00 17.96 C
+ATOM 933 C ARG A 126 9.135 13.529 12.665 1.00 17.24 C
+ATOM 934 O ARG A 126 9.456 14.704 12.818 1.00 20.61 O
+ATOM 935 CB ARG A 126 6.730 13.000 12.071 1.00 16.25 C
+ATOM 936 CG ARG A 126 6.445 13.592 13.438 1.00 28.66 C
+ATOM 937 CD ARG A 126 4.981 13.365 13.742 1.00 24.05 C
+ATOM 938 NE ARG A 126 4.318 12.881 12.530 1.00 32.60 N
+ATOM 939 CZ ARG A 126 3.555 11.792 12.460 1.00 33.71 C
+ATOM 940 NH1 ARG A 126 3.339 11.042 13.543 1.00 22.47 N
+ATOM 941 NH2 ARG A 126 3.022 11.444 11.294 1.00 29.13 N
+ATOM 942 N GLU A 127 9.618 12.566 13.440 1.00 17.36 N
+ATOM 943 CA GLU A 127 10.563 12.895 14.502 1.00 15.54 C
+ATOM 944 C GLU A 127 11.906 13.321 13.908 1.00 18.46 C
+ATOM 945 O GLU A 127 12.722 13.964 14.577 1.00 16.96 O
+ATOM 946 CB GLU A 127 10.763 11.701 15.438 1.00 12.31 C
+ATOM 947 CG GLU A 127 10.293 11.965 16.873 1.00 12.76 C
+ATOM 948 N ALA A 128 12.125 12.971 12.644 1.00 22.24 N
+ATOM 949 CA ALA A 128 13.363 13.309 11.949 1.00 15.57 C
+ATOM 950 C ALA A 128 13.196 14.624 11.188 1.00 15.43 C
+ATOM 951 O ALA A 128 14.142 15.408 11.060 1.00 9.45 O
+ATOM 952 CB ALA A 128 13.726 12.203 10.997 1.00 12.93 C
+ATOM 953 N ASP A 129 11.984 14.847 10.689 1.00 8.51 N
+ATOM 954 CA ASP A 129 11.637 16.049 9.940 1.00 10.67 C
+ATOM 955 C ASP A 129 11.853 17.291 10.791 1.00 16.62 C
+ATOM 956 O ASP A 129 11.443 17.332 11.952 1.00 19.75 O
+ATOM 957 CB ASP A 129 10.168 15.988 9.521 1.00 9.73 C
+ATOM 958 CG ASP A 129 9.887 16.732 8.226 1.00 16.36 C
+ATOM 959 OD1 ASP A 129 10.809 17.361 7.665 1.00 9.60 O
+ATOM 960 OD2 ASP A 129 8.725 16.685 7.768 1.00 23.08 O
+ATOM 961 N ILE A 130 12.491 18.306 10.217 1.00 15.58 N
+ATOM 962 CA ILE A 130 12.718 19.549 10.940 1.00 18.91 C
+ATOM 963 C ILE A 130 11.982 20.701 10.260 1.00 20.80 C
+ATOM 964 O ILE A 130 11.499 21.608 10.927 1.00 21.73 O
+ATOM 965 CB ILE A 130 14.218 19.904 11.020 1.00 19.34 C
+ATOM 966 CG1 ILE A 130 14.926 18.936 11.961 1.00 18.11 C
+ATOM 967 CG2 ILE A 130 14.395 21.334 11.546 1.00 16.77 C
+ATOM 968 CD1 ILE A 130 16.365 19.310 12.238 1.00 21.86 C
+ATOM 969 N ASP A 131 11.898 20.655 8.933 1.00 20.95 N
+ATOM 970 CA ASP A 131 11.227 21.705 8.171 1.00 21.84 C
+ATOM 971 C ASP A 131 9.754 21.416 7.867 1.00 21.91 C
+ATOM 972 O ASP A 131 9.046 22.288 7.356 1.00 20.91 O
+ATOM 973 CB ASP A 131 11.985 21.980 6.860 1.00 19.79 C
+ATOM 974 CG ASP A 131 12.259 20.718 6.052 1.00 21.91 C
+ATOM 975 OD1 ASP A 131 11.582 19.681 6.260 1.00 17.74 O
+ATOM 976 OD2 ASP A 131 13.164 20.768 5.192 1.00 23.51 O
+ATOM 977 N GLY A 132 9.303 20.196 8.162 1.00 19.05 N
+ATOM 978 CA GLY A 132 7.908 19.836 7.941 1.00 13.86 C
+ATOM 979 C GLY A 132 7.457 19.435 6.544 1.00 8.99 C
+ATOM 980 O GLY A 132 6.263 19.259 6.301 1.00 14.08 O
+ATOM 981 N ASP A 133 8.397 19.277 5.624 1.00 10.69 N
+ATOM 982 CA ASP A 133 8.068 18.896 4.262 1.00 7.02 C
+ATOM 983 C ASP A 133 7.719 17.399 4.131 1.00 11.52 C
+ATOM 984 O ASP A 133 7.509 16.879 3.022 1.00 5.67 O
+ATOM 985 CB ASP A 133 9.230 19.268 3.347 1.00 4.69 C
+ATOM 986 CG ASP A 133 10.425 18.358 3.521 1.00 16.94 C
+ATOM 987 OD1 ASP A 133 10.514 17.692 4.580 1.00 18.87 O
+ATOM 988 OD2 ASP A 133 11.271 18.314 2.596 1.00 15.21 O
+ATOM 989 N GLY A 134 7.650 16.714 5.271 1.00 11.47 N
+ATOM 990 CA GLY A 134 7.301 15.302 5.282 1.00 6.41 C
+ATOM 991 C GLY A 134 8.370 14.337 4.806 1.00 8.58 C
+ATOM 992 O GLY A 134 8.104 13.147 4.646 1.00 12.20 O
+ATOM 993 N GLN A 135 9.576 14.841 4.563 1.00 11.55 N
+ATOM 994 CA GLN A 135 10.682 14.002 4.118 1.00 4.48 C
+ATOM 995 C GLN A 135 11.898 14.333 4.970 1.00 11.89 C
+ATOM 996 O GLN A 135 11.864 15.266 5.780 1.00 13.63 O
+ATOM 997 CB GLN A 135 10.976 14.261 2.638 1.00 4.33 C
+ATOM 998 CG GLN A 135 9.791 13.986 1.726 1.00 2.00 C
+ATOM 999 CD GLN A 135 10.193 13.633 0.301 1.00 4.79 C
+ATOM 1000 OE1 GLN A 135 10.558 14.501 -0.493 1.00 7.99 O
+ATOM 1001 NE2 GLN A 135 10.115 12.355 -0.032 1.00 8.98 N
+ATOM 1002 N VAL A 136 12.966 13.558 4.817 1.00 13.19 N
+ATOM 1003 CA VAL A 136 14.185 13.809 5.587 1.00 7.41 C
+ATOM 1004 C VAL A 136 15.302 14.087 4.596 1.00 4.78 C
+ATOM 1005 O VAL A 136 15.550 13.299 3.688 1.00 4.95 O
+ATOM 1006 CB VAL A 136 14.575 12.587 6.487 1.00 11.03 C
+ATOM 1007 CG1 VAL A 136 15.720 12.967 7.449 1.00 5.27 C
+ATOM 1008 CG2 VAL A 136 13.365 12.107 7.285 1.00 2.68 C
+ATOM 1009 N ASN A 137 15.961 15.226 4.754 1.00 8.92 N
+ATOM 1010 CA ASN A 137 17.044 15.589 3.850 1.00 12.84 C
+ATOM 1011 C ASN A 137 18.381 15.303 4.528 1.00 19.36 C
+ATOM 1012 O ASN A 137 18.420 14.745 5.630 1.00 21.07 O
+ATOM 1013 CB ASN A 137 16.935 17.069 3.458 1.00 10.01 C
+ATOM 1014 CG ASN A 137 17.076 17.999 4.645 1.00 11.12 C
+ATOM 1015 OD1 ASN A 137 17.436 17.569 5.744 1.00 13.66 O
+ATOM 1016 ND2 ASN A 137 16.784 19.281 4.434 1.00 2.00 N
+ATOM 1017 N TYR A 138 19.481 15.680 3.886 1.00 14.54 N
+ATOM 1018 CA TYR A 138 20.770 15.403 4.486 1.00 14.19 C
+ATOM 1019 C TYR A 138 20.982 16.162 5.788 1.00 12.68 C
+ATOM 1020 O TYR A 138 21.261 15.566 6.827 1.00 15.24 O
+ATOM 1021 CB TYR A 138 21.894 15.707 3.506 1.00 11.49 C
+ATOM 1022 CG TYR A 138 23.238 15.292 4.041 1.00 15.71 C
+ATOM 1023 CD1 TYR A 138 23.577 13.949 4.173 1.00 10.76 C
+ATOM 1024 CD2 TYR A 138 24.156 16.247 4.458 1.00 18.68 C
+ATOM 1025 CE1 TYR A 138 24.801 13.575 4.712 1.00 18.05 C
+ATOM 1026 CE2 TYR A 138 25.372 15.887 4.994 1.00 19.99 C
+ATOM 1027 CZ TYR A 138 25.692 14.558 5.121 1.00 20.90 C
+ATOM 1028 OH TYR A 138 26.912 14.236 5.659 1.00 28.02 O
+ATOM 1029 N GLU A 139 20.842 17.477 5.736 1.00 11.90 N
+ATOM 1030 CA GLU A 139 21.012 18.287 6.926 1.00 19.56 C
+ATOM 1031 C GLU A 139 20.174 17.731 8.080 1.00 21.51 C
+ATOM 1032 O GLU A 139 20.653 17.629 9.210 1.00 28.56 O
+ATOM 1033 CB GLU A 139 20.621 19.736 6.632 1.00 22.94 C
+ATOM 1034 CG GLU A 139 21.781 20.722 6.747 1.00 30.72 C
+ATOM 1035 CD GLU A 139 22.906 20.209 7.639 1.00 38.70 C
+ATOM 1036 OE1 GLU A 139 22.684 20.076 8.866 1.00 34.04 O
+ATOM 1037 OE2 GLU A 139 24.007 19.936 7.108 1.00 36.21 O
+ATOM 1038 N GLU A 140 18.926 17.368 7.798 1.00 17.47 N
+ATOM 1039 CA GLU A 140 18.053 16.814 8.825 1.00 10.99 C
+ATOM 1040 C GLU A 140 18.604 15.473 9.299 1.00 13.79 C
+ATOM 1041 O GLU A 140 18.640 15.204 10.500 1.00 20.62 O
+ATOM 1042 CB GLU A 140 16.640 16.612 8.276 1.00 13.91 C
+ATOM 1043 CG GLU A 140 15.860 17.892 8.095 1.00 9.67 C
+ATOM 1044 CD GLU A 140 14.552 17.692 7.349 1.00 11.37 C
+ATOM 1045 OE1 GLU A 140 14.441 16.751 6.524 1.00 13.29 O
+ATOM 1046 OE2 GLU A 140 13.628 18.490 7.594 1.00 9.90 O
+ATOM 1047 N PHE A 141 19.021 14.630 8.355 1.00 12.84 N
+ATOM 1048 CA PHE A 141 19.579 13.317 8.680 1.00 13.80 C
+ATOM 1049 C PHE A 141 20.809 13.487 9.569 1.00 16.77 C
+ATOM 1050 O PHE A 141 20.965 12.805 10.583 1.00 15.47 O
+ATOM 1051 CB PHE A 141 19.972 12.583 7.394 1.00 23.65 C
+ATOM 1052 CG PHE A 141 20.355 11.137 7.601 1.00 18.07 C
+ATOM 1053 CD1 PHE A 141 19.384 10.169 7.807 1.00 16.84 C
+ATOM 1054 CD2 PHE A 141 21.688 10.747 7.568 1.00 18.95 C
+ATOM 1055 CE1 PHE A 141 19.732 8.840 7.976 1.00 16.07 C
+ATOM 1056 CE2 PHE A 141 22.045 9.419 7.735 1.00 19.51 C
+ATOM 1057 CZ PHE A 141 21.066 8.464 7.940 1.00 17.43 C
+ATOM 1058 N VAL A 142 21.678 14.415 9.187 1.00 12.32 N
+ATOM 1059 CA VAL A 142 22.884 14.671 9.948 1.00 12.26 C
+ATOM 1060 C VAL A 142 22.564 14.926 11.417 1.00 13.44 C
+ATOM 1061 O VAL A 142 23.094 14.253 12.297 1.00 18.13 O
+ATOM 1062 CB VAL A 142 23.658 15.902 9.388 1.00 7.59 C
+ATOM 1063 CG1 VAL A 142 24.870 16.200 10.246 1.00 2.00 C
+ATOM 1064 CG2 VAL A 142 24.105 15.632 7.969 1.00 11.28 C
+ATOM 1065 N GLN A 143 21.683 15.885 11.685 1.00 15.76 N
+ATOM 1066 CA GLN A 143 21.346 16.243 13.065 1.00 19.56 C
+ATOM 1067 C GLN A 143 20.875 15.120 13.972 1.00 21.63 C
+ATOM 1068 O GLN A 143 21.278 15.056 15.124 1.00 26.63 O
+ATOM 1069 CB GLN A 143 20.320 17.377 13.085 1.00 11.98 C
+ATOM 1070 CG GLN A 143 20.895 18.697 12.609 1.00 15.36 C
+ATOM 1071 CD GLN A 143 20.004 19.886 12.914 1.00 16.99 C
+ATOM 1072 OE1 GLN A 143 19.978 20.860 12.159 1.00 21.23 O
+ATOM 1073 NE2 GLN A 143 19.274 19.816 14.024 1.00 14.40 N
+ATOM 1074 N MET A 144 20.021 14.238 13.472 1.00 30.03 N
+ATOM 1075 CA MET A 144 19.534 13.146 14.306 1.00 35.40 C
+ATOM 1076 C MET A 144 20.571 12.032 14.455 1.00 39.44 C
+ATOM 1077 O MET A 144 20.556 11.283 15.430 1.00 39.54 O
+ATOM 1078 CB MET A 144 18.219 12.588 13.735 1.00 34.86 C
+ATOM 1079 CG MET A 144 18.360 11.749 12.478 1.00 38.43 C
+ATOM 1080 SD MET A 144 17.220 10.342 12.467 1.00 39.91 S
+ATOM 1081 CE MET A 144 18.186 9.139 11.577 1.00 34.33 C
+ATOM 1082 N MET A 145 21.476 11.937 13.487 1.00 45.86 N
+ATOM 1083 CA MET A 145 22.520 10.923 13.501 1.00 51.17 C
+ATOM 1084 C MET A 145 23.657 11.313 14.435 1.00 54.36 C
+ATOM 1085 O MET A 145 24.379 10.454 14.945 1.00 59.42 O
+ATOM 1086 CB MET A 145 23.075 10.716 12.089 1.00 54.05 C
+ATOM 1087 CG MET A 145 23.070 9.270 11.633 1.00 61.51 C
+ATOM 1088 SD MET A 145 21.426 8.523 11.758 1.00 72.30 S
+ATOM 1089 CE MET A 145 21.277 8.312 13.529 1.00 72.38 C
+ATOM 1090 N THR A 146 23.817 12.612 14.657 1.00 54.38 N
+ATOM 1091 CA THR A 146 24.874 13.106 15.523 1.00 55.70 C
+ATOM 1092 C THR A 146 24.338 13.500 16.906 1.00 64.96 C
+ATOM 1093 O THR A 146 24.194 14.679 17.235 1.00 65.57 O
+ATOM 1094 CB THR A 146 25.608 14.302 14.853 1.00 47.05 C
+ATOM 1095 OG1 THR A 146 24.777 15.466 14.870 1.00 33.03 O
+ATOM 1096 CG2 THR A 146 25.939 13.968 13.411 1.00 47.30 C
+END
diff --git a/modules/seq/alg/tests/testfiles/calmodulin_02.pdb b/modules/seq/alg/tests/testfiles/calmodulin_02.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..f7c5c28911eaca78350a7444fb63fad809f092fe
--- /dev/null
+++ b/modules/seq/alg/tests/testfiles/calmodulin_02.pdb
@@ -0,0 +1,1126 @@
+ATOM 1 N LEU A 4 -6.873 21.082 25.312 1.00 49.53 N
+ATOM 2 CA LEU A 4 -6.696 22.003 26.447 1.00 48.82 C
+ATOM 3 C LEU A 4 -6.318 23.391 25.929 1.00 46.50 C
+ATOM 4 O LEU A 4 -5.313 23.981 26.352 1.00 45.72 O
+ATOM 5 N THR A 5 -7.147 23.871 25.013 1.00 46.77 N
+ATOM 6 CA THR A 5 -6.891 25.193 24.428 1.00 46.84 C
+ATOM 7 C THR A 5 -6.801 26.228 25.543 1.00 45.36 C
+ATOM 8 O THR A 5 -5.829 26.999 25.561 1.00 47.41 O
+ATOM 9 CB THR A 5 -7.923 25.626 23.323 1.00 46.33 C
+ATOM 10 OG1 THR A 5 -9.238 25.386 23.908 1.00 48.28 O
+ATOM 11 CG2 THR A 5 -7.704 24.943 21.974 1.00 44.31 C
+ATOM 12 N GLU A 6 -7.781 26.217 26.419 1.00 46.42 N
+ATOM 13 CA GLU A 6 -7.858 27.154 27.557 1.00 45.65 C
+ATOM 14 C GLU A 6 -6.502 27.343 28.224 1.00 44.22 C
+ATOM 15 O GLU A 6 -6.040 28.483 28.423 1.00 42.97 O
+ATOM 16 CB GLU A 6 -8.881 26.726 28.592 1.00 50.13 C
+ATOM 17 CG GLU A 6 -9.358 27.699 29.657 1.00 55.79 C
+ATOM 18 CD GLU A 6 -10.322 27.149 30.668 1.00 58.96 C
+ATOM 19 OE1 GLU A 6 -10.775 26.034 30.334 1.00 62.89 O
+ATOM 20 OE2 GLU A 6 -10.648 27.701 31.706 1.00 60.58 O
+ATOM 21 N GLU A 7 -5.878 26.224 28.555 1.00 41.38 N
+ATOM 22 CA GLU A 7 -4.554 26.201 29.194 1.00 39.78 C
+ATOM 23 C GLU A 7 -3.488 26.654 28.194 1.00 36.82 C
+ATOM 24 O GLU A 7 -2.492 27.284 28.575 1.00 35.19 O
+ATOM 25 CB GLU A 7 -4.220 24.818 29.707 1.00 41.74 C
+ATOM 26 CG GLU A 7 -2.859 24.477 30.277 1.00 45.41 C
+ATOM 27 CD GLU A 7 -2.755 23.096 30.867 1.00 47.19 C
+ATOM 28 OE1 GLU A 7 -3.096 22.069 30.304 1.00 45.58 O
+ATOM 29 OE2 GLU A 7 -2.284 23.115 32.029 1.00 49.85 O
+ATOM 30 N GLN A 8 -3.742 26.335 26.934 1.00 34.23 N
+ATOM 31 CA GLN A 8 -2.874 26.663 25.797 1.00 32.23 C
+ATOM 32 C GLN A 8 -2.838 28.187 25.588 1.00 33.49 C
+ATOM 33 O GLN A 8 -1.732 28.749 25.518 1.00 32.07 O
+ATOM 34 CB GLN A 8 -3.273 25.955 24.510 1.00 30.73 C
+ATOM 35 CG GLN A 8 -2.731 24.544 24.361 1.00 29.84 C
+ATOM 36 CD GLN A 8 -2.980 23.970 22.985 1.00 28.64 C
+ATOM 37 OE1 GLN A 8 -4.082 23.858 22.452 1.00 29.29 O
+ATOM 38 NE2 GLN A 8 -1.893 23.581 22.335 1.00 26.48 N
+ATOM 39 N ILE A 9 -4.017 28.772 25.488 1.00 32.05 N
+ATOM 40 CA ILE A 9 -4.118 30.226 25.284 1.00 35.87 C
+ATOM 41 C ILE A 9 -3.405 30.916 26.444 1.00 33.10 C
+ATOM 42 O ILE A 9 -2.686 31.909 26.240 1.00 32.76 O
+ATOM 43 CB ILE A 9 -5.569 30.720 25.011 1.00 38.25 C
+ATOM 44 CG1 ILE A 9 -6.249 31.153 26.340 1.00 42.51 C
+ATOM 45 CG2 ILE A 9 -6.441 29.697 24.231 1.00 38.25 C
+ATOM 46 CD1 ILE A 9 -7.719 31.624 26.165 1.00 46.23 C
+ATOM 47 N ALA A 10 -3.568 30.386 27.641 1.00 32.29 N
+ATOM 48 CA ALA A 10 -2.933 30.933 28.846 1.00 29.35 C
+ATOM 49 C ALA A 10 -1.427 31.094 28.677 1.00 29.52 C
+ATOM 50 O ALA A 10 -0.849 32.120 29.060 1.00 29.04 O
+ATOM 51 CB ALA A 10 -3.281 30.070 30.058 1.00 32.99 C
+ATOM 52 N GLU A 11 -0.787 30.084 28.107 1.00 30.70 N
+ATOM 53 CA GLU A 11 0.670 30.102 27.900 1.00 31.69 C
+ATOM 54 C GLU A 11 1.098 31.116 26.852 1.00 29.24 C
+ATOM 55 O GLU A 11 2.183 31.704 26.957 1.00 32.68 O
+ATOM 56 CB GLU A 11 1.191 28.718 27.487 1.00 37.43 C
+ATOM 57 CG GLU A 11 0.859 27.630 28.520 1.00 40.07 C
+ATOM 58 CD GLU A 11 1.277 26.245 28.139 1.00 42.15 C
+ATOM 59 OE1 GLU A 11 2.451 26.028 28.517 1.00 48.12 O
+ATOM 60 OE2 GLU A 11 0.584 25.440 27.547 1.00 44.80 O
+ATOM 61 N PHE A 12 0.223 31.283 25.879 1.00 28.97 N
+ATOM 62 CA PHE A 12 0.462 32.236 24.777 1.00 26.93 C
+ATOM 63 C PHE A 12 0.271 33.672 25.299 1.00 24.14 C
+ATOM 64 O PHE A 12 1.002 34.532 24.826 1.00 26.06 O
+ATOM 65 CB PHE A 12 -0.393 31.969 23.550 1.00 28.76 C
+ATOM 66 CG PHE A 12 0.066 30.867 22.641 1.00 30.67 C
+ATOM 67 CD1 PHE A 12 1.328 30.920 22.046 1.00 32.84 C
+ATOM 68 CD2 PHE A 12 -0.767 29.774 22.377 1.00 28.68 C
+ATOM 69 CE1 PHE A 12 1.752 29.891 21.185 1.00 33.43 C
+ATOM 70 CE2 PHE A 12 -0.369 28.755 21.524 1.00 32.88 C
+ATOM 71 CZ PHE A 12 0.893 28.813 20.931 1.00 29.64 C
+ATOM 72 N LYS A 13 -0.659 33.857 26.203 1.00 20.89 N
+ATOM 73 CA LYS A 13 -0.987 35.159 26.817 1.00 22.33 C
+ATOM 74 C LYS A 13 0.192 35.621 27.656 1.00 20.70 C
+ATOM 75 O LYS A 13 0.613 36.788 27.776 1.00 16.13 O
+ATOM 76 CB LYS A 13 -2.217 34.930 27.661 1.00 28.79 C
+ATOM 77 CG LYS A 13 -3.041 36.094 28.154 1.00 32.48 C
+ATOM 78 CD LYS A 13 -4.442 35.589 28.530 1.00 36.44 C
+ATOM 79 CE LYS A 13 -5.276 35.366 27.283 1.00 40.40 C
+ATOM 80 NZ LYS A 13 -6.424 34.469 27.572 1.00 41.12 N
+ATOM 81 N GLU A 14 0.774 34.606 28.303 1.00 21.57 N
+ATOM 82 CA GLU A 14 1.948 34.832 29.154 1.00 21.36 C
+ATOM 83 C GLU A 14 3.092 35.346 28.288 1.00 22.09 C
+ATOM 84 O GLU A 14 3.746 36.313 28.684 1.00 20.70 O
+ATOM 85 CB GLU A 14 2.402 33.605 29.926 1.00 27.25 C
+ATOM 86 CG GLU A 14 1.881 33.442 31.347 1.00 35.30 C
+ATOM 87 CD GLU A 14 2.032 32.070 31.947 1.00 39.45 C
+ATOM 88 OE1 GLU A 14 3.185 31.613 31.795 1.00 41.02 O
+ATOM 89 OE2 GLU A 14 1.111 31.490 32.497 1.00 42.94 O
+ATOM 90 N ALA A 15 3.312 34.709 27.151 1.00 20.13 N
+ATOM 91 CA ALA A 15 4.375 35.089 26.210 1.00 20.94 C
+ATOM 92 C ALA A 15 4.146 36.506 25.665 1.00 17.60 C
+ATOM 93 O ALA A 15 5.108 37.285 25.635 1.00 18.43 O
+ATOM 94 CB ALA A 15 4.499 34.020 25.123 1.00 17.73 C
+ATOM 95 N PHE A 16 2.934 36.813 25.287 1.00 20.02 N
+ATOM 96 CA PHE A 16 2.482 38.106 24.744 1.00 15.27 C
+ATOM 97 C PHE A 16 2.771 39.212 25.755 1.00 15.45 C
+ATOM 98 O PHE A 16 3.341 40.248 25.376 1.00 16.92 O
+ATOM 99 CB PHE A 16 1.002 38.123 24.378 1.00 13.77 C
+ATOM 100 CG PHE A 16 0.463 39.353 23.734 1.00 16.36 C
+ATOM 101 CD1 PHE A 16 0.534 39.540 22.365 1.00 14.23 C
+ATOM 102 CD2 PHE A 16 -0.115 40.359 24.545 1.00 14.21 C
+ATOM 103 CE1 PHE A 16 0.050 40.703 21.750 1.00 16.13 C
+ATOM 104 CE2 PHE A 16 -0.589 41.541 23.975 1.00 16.04 C
+ATOM 105 CZ PHE A 16 -0.506 41.686 22.584 1.00 18.35 C
+ATOM 106 N SER A 17 2.398 38.968 27.017 1.00 14.55 N
+ATOM 107 CA SER A 17 2.620 40.003 28.044 1.00 18.34 C
+ATOM 108 C SER A 17 4.065 40.424 28.164 1.00 15.87 C
+ATOM 109 O SER A 17 4.281 41.596 28.542 1.00 20.17 O
+ATOM 110 CB SER A 17 2.054 39.565 29.403 1.00 18.71 C
+ATOM 111 OG SER A 17 0.694 39.178 29.164 1.00 29.11 O
+ATOM 112 N LEU A 18 5.017 39.537 27.863 1.00 16.90 N
+ATOM 113 CA LEU A 18 6.429 39.916 27.972 1.00 13.77 C
+ATOM 114 C LEU A 18 6.760 41.054 26.994 1.00 11.96 C
+ATOM 115 O LEU A 18 7.580 41.947 27.290 1.00 12.75 O
+ATOM 116 CB LEU A 18 7.292 38.669 27.689 1.00 26.24 C
+ATOM 117 CG LEU A 18 8.757 38.900 27.325 1.00 29.37 C
+ATOM 118 CD1 LEU A 18 9.628 39.178 28.545 1.00 23.47 C
+ATOM 119 CD2 LEU A 18 9.288 37.653 26.611 1.00 29.36 C
+ATOM 120 N PHE A 19 6.091 41.007 25.852 1.00 16.90 N
+ATOM 121 CA PHE A 19 6.326 42.020 24.806 1.00 13.01 C
+ATOM 122 C PHE A 19 5.501 43.313 24.966 1.00 15.56 C
+ATOM 123 O PHE A 19 6.055 44.390 24.697 1.00 10.27 O
+ATOM 124 CB PHE A 19 6.018 41.441 23.420 1.00 16.88 C
+ATOM 125 CG PHE A 19 6.985 40.410 22.937 1.00 15.97 C
+ATOM 126 CD1 PHE A 19 8.160 40.772 22.278 1.00 16.90 C
+ATOM 127 CD2 PHE A 19 6.650 39.067 23.164 1.00 14.82 C
+ATOM 128 CE1 PHE A 19 9.036 39.782 21.827 1.00 22.16 C
+ATOM 129 CE2 PHE A 19 7.537 38.059 22.738 1.00 19.54 C
+ATOM 130 CZ PHE A 19 8.705 38.449 22.071 1.00 15.11 C
+ATOM 131 N ASP A 20 4.266 43.121 25.376 1.00 14.41 N
+ATOM 132 CA ASP A 20 3.304 44.245 25.573 1.00 11.59 C
+ATOM 133 C ASP A 20 3.670 44.929 26.900 1.00 14.74 C
+ATOM 134 O ASP A 20 2.889 44.743 27.823 1.00 18.73 O
+ATOM 135 CB ASP A 20 1.892 43.688 25.483 1.00 9.57 C
+ATOM 136 CG ASP A 20 0.838 44.766 25.732 1.00 12.80 C
+ATOM 137 OD1 ASP A 20 1.362 45.900 25.680 1.00 15.48 O
+ATOM 138 OD2 ASP A 20 -0.327 44.468 26.038 1.00 14.91 O
+ATOM 139 N LYS A 21 4.728 45.693 26.942 1.00 17.60 N
+ATOM 140 CA LYS A 21 5.293 46.400 28.082 1.00 17.11 C
+ATOM 141 C LYS A 21 4.294 47.280 28.828 1.00 18.92 C
+ATOM 142 O LYS A 21 4.315 47.311 30.060 1.00 17.29 O
+ATOM 143 CB LYS A 21 6.503 47.292 27.783 1.00 13.27 C
+ATOM 144 CG LYS A 21 7.799 46.588 27.382 1.00 17.02 C
+ATOM 145 CD LYS A 21 7.997 45.345 28.241 1.00 12.36 C
+ATOM 146 CE LYS A 21 9.432 44.873 28.246 1.00 14.04 C
+ATOM 147 NZ LYS A 21 9.466 43.420 28.594 1.00 12.84 N
+ATOM 148 N ASP A 22 3.444 47.960 28.072 1.00 16.55 N
+ATOM 149 CA ASP A 22 2.467 48.811 28.776 1.00 15.05 C
+ATOM 150 C ASP A 22 1.114 48.178 28.881 1.00 12.96 C
+ATOM 151 O ASP A 22 0.189 48.826 29.396 1.00 14.58 O
+ATOM 152 CB ASP A 22 2.549 50.211 28.151 1.00 12.16 C
+ATOM 153 CG ASP A 22 1.791 50.191 26.830 1.00 19.80 C
+ATOM 154 OD1 ASP A 22 1.480 49.126 26.287 1.00 12.67 O
+ATOM 155 OD2 ASP A 22 1.487 51.294 26.337 1.00 14.63 O
+ATOM 156 N GLY A 23 0.901 46.928 28.470 1.00 11.59 N
+ATOM 157 CA GLY A 23 -0.417 46.341 28.589 1.00 12.59 C
+ATOM 158 C GLY A 23 -1.603 46.932 27.878 1.00 15.04 C
+ATOM 159 O GLY A 23 -2.725 46.782 28.403 1.00 19.45 O
+ATOM 160 N ASP A 24 -1.454 47.546 26.710 1.00 15.63 N
+ATOM 161 CA ASP A 24 -2.616 48.079 25.966 1.00 13.63 C
+ATOM 162 C ASP A 24 -3.219 47.054 25.040 1.00 15.51 C
+ATOM 163 O ASP A 24 -4.213 47.333 24.351 1.00 11.21 O
+ATOM 164 CB ASP A 24 -2.213 49.407 25.299 1.00 16.34 C
+ATOM 165 CG ASP A 24 -1.522 49.054 23.983 1.00 17.21 C
+ATOM 166 OD1 ASP A 24 -0.647 48.198 24.144 1.00 6.33 O
+ATOM 167 OD2 ASP A 24 -1.796 49.554 22.920 1.00 11.82 O
+ATOM 168 N GLY A 25 -2.631 45.860 24.931 1.00 6.69 N
+ATOM 169 CA GLY A 25 -3.185 44.822 24.047 1.00 11.58 C
+ATOM 170 C GLY A 25 -2.510 44.785 22.651 1.00 2.00 C
+ATOM 171 O GLY A 25 -3.040 44.051 21.780 1.00 10.63 O
+ATOM 172 N THR A 26 -1.468 45.522 22.517 1.00 5.29 N
+ATOM 173 CA THR A 26 -0.742 45.570 21.225 1.00 7.60 C
+ATOM 174 C THR A 26 0.732 45.703 21.494 1.00 9.51 C
+ATOM 175 O THR A 26 1.230 46.259 22.472 1.00 11.31 O
+ATOM 176 CB THR A 26 -1.250 46.702 20.252 1.00 13.05 C
+ATOM 177 OG1 THR A 26 -0.824 47.960 20.889 1.00 11.71 O
+ATOM 178 CG2 THR A 26 -2.752 46.752 19.973 1.00 15.35 C
+ATOM 179 N ILE A 27 1.487 45.176 20.498 1.00 10.83 N
+ATOM 180 CA ILE A 27 2.948 45.226 20.545 1.00 10.53 C
+ATOM 181 C ILE A 27 3.373 46.196 19.430 1.00 9.58 C
+ATOM 182 O ILE A 27 2.968 46.058 18.283 1.00 7.93 O
+ATOM 183 CB ILE A 27 3.631 43.828 20.356 1.00 12.73 C
+ATOM 184 CG1 ILE A 27 3.061 42.772 21.322 1.00 9.70 C
+ATOM 185 CG2 ILE A 27 5.170 44.038 20.518 1.00 20.43 C
+ATOM 186 CD1 ILE A 27 3.357 41.298 20.894 1.00 16.56 C
+ATOM 187 N THR A 28 4.130 47.187 19.784 1.00 8.69 N
+ATOM 188 CA THR A 28 4.614 48.231 18.848 1.00 13.66 C
+ATOM 189 C THR A 28 6.066 48.039 18.487 1.00 16.31 C
+ATOM 190 O THR A 28 6.709 47.194 19.149 1.00 14.73 O
+ATOM 191 CB THR A 28 4.397 49.407 19.926 1.00 8.84 C
+ATOM 192 OG1 THR A 28 3.328 50.261 19.465 1.00 23.63 O
+ATOM 193 CG2 THR A 28 5.697 49.759 20.563 1.00 4.75 C
+ATOM 194 N THR A 29 6.625 48.793 17.551 1.00 17.87 N
+ATOM 195 CA THR A 29 8.042 48.661 17.186 1.00 20.41 C
+ATOM 196 C THR A 29 8.972 48.898 18.370 1.00 20.52 C
+ATOM 197 O THR A 29 10.010 48.216 18.477 1.00 22.52 O
+ATOM 198 CB THR A 29 8.475 49.654 16.036 1.00 16.79 C
+ATOM 199 OG1 THR A 29 8.236 51.000 16.543 1.00 23.49 O
+ATOM 200 CG2 THR A 29 7.730 49.451 14.729 1.00 17.84 C
+ATOM 201 N LYS A 30 8.620 49.865 19.204 1.00 19.91 N
+ATOM 202 CA LYS A 30 9.395 50.247 20.386 1.00 17.77 C
+ATOM 203 C LYS A 30 9.359 49.163 21.449 1.00 16.00 C
+ATOM 204 O LYS A 30 10.371 48.918 22.116 1.00 21.31 O
+ATOM 205 CB LYS A 30 8.937 51.528 21.076 1.00 18.19 C
+ATOM 206 CG LYS A 30 8.271 52.555 20.162 1.00 24.44 C
+ATOM 207 CD LYS A 30 6.755 52.484 20.356 1.00 31.34 C
+ATOM 208 CE LYS A 30 6.009 52.925 19.112 1.00 33.74 C
+ATOM 209 NZ LYS A 30 6.597 52.282 17.907 1.00 34.76 N
+ATOM 210 N GLU A 31 8.220 48.516 21.601 1.00 15.72 N
+ATOM 211 CA GLU A 31 8.160 47.434 22.629 1.00 15.49 C
+ATOM 212 C GLU A 31 8.991 46.269 22.136 1.00 13.09 C
+ATOM 213 O GLU A 31 9.814 45.682 22.880 1.00 13.15 O
+ATOM 214 CB GLU A 31 6.723 47.039 22.947 1.00 8.61 C
+ATOM 215 CG GLU A 31 5.971 48.075 23.781 1.00 15.46 C
+ATOM 216 CD GLU A 31 4.517 47.919 23.975 1.00 10.77 C
+ATOM 217 OE1 GLU A 31 3.830 47.450 23.067 1.00 9.39 O
+ATOM 218 OE2 GLU A 31 3.900 48.247 24.996 1.00 17.00 O
+ATOM 219 N LEU A 32 8.798 45.896 20.886 1.00 11.34 N
+ATOM 220 CA LEU A 32 9.571 44.776 20.282 1.00 10.72 C
+ATOM 221 C LEU A 32 11.036 45.115 20.443 1.00 10.76 C
+ATOM 222 O LEU A 32 11.821 44.226 20.767 1.00 13.29 O
+ATOM 223 CB LEU A 32 9.120 44.561 18.821 1.00 11.99 C
+ATOM 224 CG LEU A 32 9.953 43.533 18.037 1.00 13.38 C
+ATOM 225 CD1 LEU A 32 9.856 42.168 18.694 1.00 21.91 C
+ATOM 226 CD2 LEU A 32 9.355 43.529 16.621 1.00 15.76 C
+ATOM 227 N GLY A 33 11.399 46.370 20.252 1.00 7.66 N
+ATOM 228 CA GLY A 33 12.770 46.883 20.366 1.00 16.31 C
+ATOM 229 C GLY A 33 13.356 46.657 21.755 1.00 16.66 C
+ATOM 230 O GLY A 33 14.485 46.150 21.904 1.00 16.41 O
+ATOM 231 N THR A 34 12.624 47.005 22.805 1.00 15.62 N
+ATOM 232 CA THR A 34 13.153 46.797 24.169 1.00 19.19 C
+ATOM 233 C THR A 34 13.268 45.312 24.446 1.00 15.87 C
+ATOM 234 O THR A 34 14.269 44.943 25.120 1.00 20.23 O
+ATOM 235 CB THR A 34 12.510 47.726 25.272 1.00 24.30 C
+ATOM 236 OG1 THR A 34 12.010 46.918 26.379 1.00 29.42 O
+ATOM 237 CG2 THR A 34 11.505 48.704 24.702 1.00 19.41 C
+ATOM 238 N VAL A 35 12.361 44.497 23.923 1.00 12.65 N
+ATOM 239 CA VAL A 35 12.557 43.050 24.184 1.00 19.28 C
+ATOM 240 C VAL A 35 13.859 42.548 23.547 1.00 21.94 C
+ATOM 241 O VAL A 35 14.644 41.851 24.241 1.00 21.37 O
+ATOM 242 CB VAL A 35 11.356 42.183 23.826 1.00 22.99 C
+ATOM 243 CG1 VAL A 35 11.666 40.694 23.973 1.00 23.97 C
+ATOM 244 CG2 VAL A 35 10.130 42.550 24.637 1.00 25.21 C
+ATOM 245 N MET A 36 14.089 42.856 22.295 1.00 22.58 N
+ATOM 246 CA MET A 36 15.291 42.403 21.571 1.00 24.04 C
+ATOM 247 C MET A 36 16.574 42.876 22.235 1.00 25.85 C
+ATOM 248 O MET A 36 17.509 42.058 22.382 1.00 30.54 O
+ATOM 249 CB MET A 36 15.271 42.783 20.095 1.00 24.39 C
+ATOM 250 CG MET A 36 14.010 42.360 19.406 1.00 27.42 C
+ATOM 251 SD MET A 36 13.933 40.545 19.279 1.00 37.60 S
+ATOM 252 CE MET A 36 14.898 40.274 17.785 1.00 37.79 C
+ATOM 253 N ARG A 37 16.621 44.134 22.599 1.00 22.30 N
+ATOM 254 CA ARG A 37 17.784 44.748 23.248 1.00 24.72 C
+ATOM 255 C ARG A 37 18.127 44.071 24.577 1.00 25.68 C
+ATOM 256 O ARG A 37 19.310 44.062 24.976 1.00 30.14 O
+ATOM 257 CB ARG A 37 17.570 46.244 23.418 1.00 21.50 C
+ATOM 258 CG ARG A 37 17.629 47.108 22.183 1.00 22.38 C
+ATOM 259 CD ARG A 37 17.810 48.548 22.459 1.00 29.01 C
+ATOM 260 NE ARG A 37 16.577 49.120 23.014 1.00 33.11 N
+ATOM 261 CZ ARG A 37 15.634 49.620 22.208 1.00 32.22 C
+ATOM 262 NH1 ARG A 37 15.800 49.648 20.889 1.00 30.61 N
+ATOM 263 NH2 ARG A 37 14.504 50.069 22.751 1.00 33.35 N
+ATOM 264 N SER A 38 17.130 43.532 25.237 1.00 24.69 N
+ATOM 265 CA SER A 38 17.351 42.851 26.531 1.00 30.18 C
+ATOM 266 C SER A 38 17.960 41.476 26.233 1.00 32.47 C
+ATOM 267 O SER A 38 18.483 40.814 27.143 1.00 36.66 O
+ATOM 268 CB SER A 38 16.109 42.734 27.380 1.00 28.75 C
+ATOM 269 OG SER A 38 15.277 41.685 26.924 1.00 30.47 O
+ATOM 270 N LEU A 39 17.885 41.105 24.961 1.00 32.02 N
+ATOM 271 CA LEU A 39 18.426 39.820 24.495 1.00 30.40 C
+ATOM 272 C LEU A 39 19.841 39.972 23.945 1.00 30.27 C
+ATOM 273 O LEU A 39 20.410 38.948 23.530 1.00 31.46 O
+ATOM 274 CB LEU A 39 17.456 39.202 23.487 1.00 29.34 C
+ATOM 275 CG LEU A 39 16.059 38.816 23.920 1.00 32.36 C
+ATOM 276 CD1 LEU A 39 15.269 38.185 22.783 1.00 34.54 C
+ATOM 277 CD2 LEU A 39 16.137 37.838 25.090 1.00 33.87 C
+ATOM 278 N GLY A 40 20.405 41.168 23.943 1.00 26.01 N
+ATOM 279 CA GLY A 40 21.774 41.366 23.425 1.00 28.44 C
+ATOM 280 C GLY A 40 21.797 41.652 21.924 1.00 25.97 C
+ATOM 281 O GLY A 40 22.816 41.594 21.213 1.00 26.68 O
+ATOM 282 N GLN A 41 20.638 42.015 21.427 1.00 26.26 N
+ATOM 283 CA GLN A 41 20.442 42.345 19.998 1.00 24.93 C
+ATOM 284 C GLN A 41 19.920 43.775 19.921 1.00 28.39 C
+ATOM 285 O GLN A 41 18.896 44.034 20.578 1.00 28.96 O
+ATOM 286 CB GLN A 41 19.403 41.374 19.495 1.00 28.97 C
+ATOM 287 CG GLN A 41 19.511 40.733 18.149 1.00 36.53 C
+ATOM 288 CD GLN A 41 19.014 39.301 18.263 1.00 38.83 C
+ATOM 289 OE1 GLN A 41 18.387 38.761 17.367 1.00 41.03 O
+ATOM 290 NE2 GLN A 41 19.300 38.714 19.428 1.00 42.41 N
+ATOM 291 N ASN A 42 20.600 44.625 19.179 1.00 27.74 N
+ATOM 292 CA ASN A 42 20.142 46.026 19.052 1.00 26.58 C
+ATOM 293 C ASN A 42 19.797 46.268 17.576 1.00 26.15 C
+ATOM 294 O ASN A 42 20.572 46.811 16.765 1.00 28.12 O
+ATOM 295 CB ASN A 42 21.138 46.955 19.722 1.00 20.72 C
+ATOM 296 CG ASN A 42 21.331 46.776 21.220 1.00 26.76 C
+ATOM 297 OD1 ASN A 42 21.697 45.729 21.775 1.00 22.91 O
+ATOM 298 ND2 ASN A 42 21.116 47.842 22.006 1.00 15.27 N
+ATOM 299 N PRO A 43 18.587 45.850 17.223 1.00 27.74 N
+ATOM 300 CA PRO A 43 18.069 46.009 15.859 1.00 27.47 C
+ATOM 301 C PRO A 43 17.816 47.480 15.568 1.00 28.41 C
+ATOM 302 O PRO A 43 17.657 48.313 16.486 1.00 27.47 O
+ATOM 303 CB PRO A 43 16.778 45.193 15.807 1.00 29.27 C
+ATOM 304 CG PRO A 43 16.311 45.200 17.250 1.00 29.04 C
+ATOM 305 CD PRO A 43 17.583 45.217 18.091 1.00 29.78 C
+ATOM 306 N THR A 44 17.786 47.780 14.276 1.00 27.75 N
+ATOM 307 CA THR A 44 17.541 49.173 13.853 1.00 25.78 C
+ATOM 308 C THR A 44 16.027 49.337 13.701 1.00 25.42 C
+ATOM 309 O THR A 44 15.334 48.317 13.644 1.00 24.39 O
+ATOM 310 CB THR A 44 18.321 49.490 12.526 1.00 23.72 C
+ATOM 311 OG1 THR A 44 17.668 48.675 11.496 1.00 24.67 O
+ATOM 312 CG2 THR A 44 19.820 49.177 12.561 1.00 24.35 C
+ATOM 313 N GLU A 45 15.558 50.570 13.614 1.00 27.78 N
+ATOM 314 CA GLU A 45 14.113 50.802 13.422 1.00 27.10 C
+ATOM 315 C GLU A 45 13.674 50.087 12.148 1.00 25.32 C
+ATOM 316 O GLU A 45 12.604 49.451 12.118 1.00 26.16 O
+ATOM 317 CB GLU A 45 13.777 52.287 13.415 1.00 31.88 C
+ATOM 318 CG GLU A 45 12.330 52.725 13.430 1.00 38.44 C
+ATOM 319 CD GLU A 45 11.457 52.597 14.634 1.00 42.72 C
+ATOM 320 OE1 GLU A 45 12.059 52.647 15.735 1.00 43.65 O
+ATOM 321 OE2 GLU A 45 10.234 52.468 14.557 1.00 43.30 O
+ATOM 322 N ALA A 46 14.472 50.099 11.093 1.00 24.71 N
+ATOM 323 CA ALA A 46 14.141 49.427 9.828 1.00 20.95 C
+ATOM 324 C ALA A 46 13.881 47.943 9.998 1.00 21.64 C
+ATOM 325 O ALA A 46 12.939 47.338 9.458 1.00 19.18 O
+ATOM 326 CB ALA A 46 15.248 49.641 8.791 1.00 23.64 C
+ATOM 327 N GLU A 47 14.771 47.307 10.752 1.00 19.51 N
+ATOM 328 CA GLU A 47 14.658 45.869 11.023 1.00 20.53 C
+ATOM 329 C GLU A 47 13.432 45.643 11.912 1.00 15.29 C
+ATOM 330 O GLU A 47 12.753 44.655 11.678 1.00 14.12 O
+ATOM 331 CB GLU A 47 15.904 45.297 11.693 1.00 23.05 C
+ATOM 332 CG GLU A 47 17.102 45.115 10.752 1.00 24.45 C
+ATOM 333 CD GLU A 47 18.461 45.177 11.384 1.00 28.74 C
+ATOM 334 OE1 GLU A 47 18.727 45.739 12.437 1.00 28.22 O
+ATOM 335 OE2 GLU A 47 19.328 44.616 10.672 1.00 23.62 O
+ATOM 336 N LEU A 48 13.181 46.544 12.845 1.00 13.15 N
+ATOM 337 CA LEU A 48 12.024 46.429 13.766 1.00 10.72 C
+ATOM 338 C LEU A 48 10.755 46.492 12.915 1.00 11.70 C
+ATOM 339 O LEU A 48 9.849 45.688 13.089 1.00 13.32 O
+ATOM 340 CB LEU A 48 12.125 47.492 14.846 1.00 19.61 C
+ATOM 341 CG LEU A 48 12.428 47.183 16.295 1.00 20.36 C
+ATOM 342 CD1 LEU A 48 13.007 45.806 16.543 1.00 23.93 C
+ATOM 343 CD2 LEU A 48 13.373 48.247 16.860 1.00 21.03 C
+ATOM 344 N GLN A 49 10.717 47.363 11.909 1.00 14.61 N
+ATOM 345 CA GLN A 49 9.529 47.460 11.046 1.00 14.47 C
+ATOM 346 C GLN A 49 9.283 46.208 10.224 1.00 13.88 C
+ATOM 347 O GLN A 49 8.121 45.751 10.085 1.00 11.99 O
+ATOM 348 CB GLN A 49 9.607 48.764 10.244 1.00 19.70 C
+ATOM 349 CG GLN A 49 8.265 49.056 9.587 1.00 28.77 C
+ATOM 350 CD GLN A 49 7.204 49.395 10.612 1.00 30.35 C
+ATOM 351 OE1 GLN A 49 6.141 48.787 10.645 1.00 33.82 O
+ATOM 352 NE2 GLN A 49 7.530 50.394 11.434 1.00 31.96 N
+ATOM 353 N ASP A 50 10.320 45.584 9.662 1.00 18.83 N
+ATOM 354 CA ASP A 50 10.179 44.341 8.880 1.00 14.32 C
+ATOM 355 C ASP A 50 9.629 43.199 9.746 1.00 11.08 C
+ATOM 356 O ASP A 50 8.795 42.418 9.293 1.00 13.15 O
+ATOM 357 CB ASP A 50 11.518 43.946 8.248 1.00 16.77 C
+ATOM 358 CG ASP A 50 11.792 44.763 6.994 1.00 21.73 C
+ATOM 359 OD1 ASP A 50 10.900 45.179 6.250 1.00 24.00 O
+ATOM 360 OD2 ASP A 50 13.003 44.962 6.817 1.00 22.73 O
+ATOM 361 N MET A 51 10.105 43.139 10.978 1.00 15.31 N
+ATOM 362 CA MET A 51 9.613 42.106 11.907 1.00 12.18 C
+ATOM 363 C MET A 51 8.117 42.253 12.128 1.00 9.57 C
+ATOM 364 O MET A 51 7.376 41.226 12.098 1.00 14.22 O
+ATOM 365 CB MET A 51 10.404 42.111 13.206 1.00 16.25 C
+ATOM 366 CG MET A 51 11.882 41.960 12.974 1.00 25.99 C
+ATOM 367 SD MET A 51 12.662 41.534 14.575 1.00 31.06 S
+ATOM 368 CE MET A 51 14.268 42.304 14.343 1.00 33.58 C
+ATOM 369 N ILE A 52 7.636 43.455 12.372 1.00 15.00 N
+ATOM 370 CA ILE A 52 6.206 43.697 12.614 1.00 9.92 C
+ATOM 371 C ILE A 52 5.402 43.465 11.344 1.00 9.44 C
+ATOM 372 O ILE A 52 4.348 42.828 11.327 1.00 11.75 O
+ATOM 373 CB ILE A 52 6.011 45.145 13.198 1.00 13.02 C
+ATOM 374 CG1 ILE A 52 6.451 45.096 14.682 1.00 22.03 C
+ATOM 375 CG2 ILE A 52 4.573 45.640 12.915 1.00 14.79 C
+ATOM 376 CD1 ILE A 52 5.499 45.757 15.695 1.00 26.23 C
+ATOM 377 N ASN A 53 5.949 43.935 10.232 1.00 13.88 N
+ATOM 378 CA ASN A 53 5.295 43.775 8.930 1.00 7.92 C
+ATOM 379 C ASN A 53 4.944 42.313 8.654 1.00 6.09 C
+ATOM 380 O ASN A 53 3.850 41.993 8.201 1.00 12.29 O
+ATOM 381 CB ASN A 53 6.131 44.298 7.750 1.00 18.24 C
+ATOM 382 CG ASN A 53 6.012 45.816 7.653 1.00 20.79 C
+ATOM 383 OD1 ASN A 53 6.704 46.424 6.834 1.00 23.91 O
+ATOM 384 ND2 ASN A 53 5.155 46.325 8.517 1.00 16.53 N
+ATOM 385 N GLU A 54 5.899 41.451 8.898 1.00 12.39 N
+ATOM 386 CA GLU A 54 5.680 40.017 8.679 1.00 17.61 C
+ATOM 387 C GLU A 54 4.520 39.397 9.443 1.00 21.44 C
+ATOM 388 O GLU A 54 3.896 38.441 8.950 1.00 22.19 O
+ATOM 389 CB GLU A 54 6.980 39.306 9.092 1.00 26.47 C
+ATOM 390 CG GLU A 54 7.091 37.803 8.955 1.00 37.65 C
+ATOM 391 CD GLU A 54 8.324 37.167 9.530 1.00 43.96 C
+ATOM 392 OE1 GLU A 54 9.213 38.003 9.794 1.00 48.31 O
+ATOM 393 OE2 GLU A 54 8.439 35.960 9.721 1.00 50.11 O
+ATOM 394 N VAL A 55 4.220 39.902 10.627 1.00 19.68 N
+ATOM 395 CA VAL A 55 3.156 39.398 11.506 1.00 18.90 C
+ATOM 396 C VAL A 55 1.880 40.207 11.501 1.00 10.90 C
+ATOM 397 O VAL A 55 0.810 39.722 11.892 1.00 14.51 O
+ATOM 398 CB VAL A 55 3.707 39.303 12.952 1.00 17.13 C
+ATOM 399 CG1 VAL A 55 5.122 38.766 12.957 1.00 14.61 C
+ATOM 400 CG2 VAL A 55 3.649 40.601 13.714 1.00 26.02 C
+ATOM 401 N ASP A 56 1.965 41.461 11.075 1.00 18.02 N
+ATOM 402 CA ASP A 56 0.738 42.329 11.068 1.00 14.93 C
+ATOM 403 C ASP A 56 -0.171 42.108 9.888 1.00 17.89 C
+ATOM 404 O ASP A 56 -0.065 42.685 8.791 1.00 17.87 O
+ATOM 405 CB ASP A 56 1.338 43.730 11.207 1.00 14.83 C
+ATOM 406 CG ASP A 56 0.256 44.800 11.247 1.00 14.70 C
+ATOM 407 OD1 ASP A 56 -0.834 44.378 11.658 1.00 9.18 O
+ATOM 408 OD2 ASP A 56 0.621 45.908 10.829 1.00 14.53 O
+ATOM 409 N ALA A 57 -1.135 41.207 10.062 1.00 15.88 N
+ATOM 410 CA ALA A 57 -2.114 40.819 9.062 1.00 20.86 C
+ATOM 411 C ALA A 57 -3.085 41.892 8.609 1.00 20.68 C
+ATOM 412 O ALA A 57 -3.364 41.876 7.392 1.00 26.17 O
+ATOM 413 CB ALA A 57 -2.829 39.552 9.532 1.00 19.58 C
+ATOM 414 N ASP A 58 -3.542 42.783 9.458 1.00 25.48 N
+ATOM 415 CA ASP A 58 -4.498 43.838 9.122 1.00 22.06 C
+ATOM 416 C ASP A 58 -3.865 45.184 8.763 1.00 23.59 C
+ATOM 417 O ASP A 58 -4.609 46.155 8.577 1.00 23.87 O
+ATOM 418 CB ASP A 58 -5.501 44.035 10.269 1.00 23.40 C
+ATOM 419 CG ASP A 58 -4.887 44.551 11.543 1.00 20.37 C
+ATOM 420 OD1 ASP A 58 -3.669 44.751 11.695 1.00 21.72 O
+ATOM 421 OD2 ASP A 58 -5.642 44.742 12.521 1.00 22.23 O
+ATOM 422 N GLY A 59 -2.563 45.224 8.731 1.00 21.04 N
+ATOM 423 CA GLY A 59 -1.733 46.342 8.405 1.00 17.64 C
+ATOM 424 C GLY A 59 -1.950 47.607 9.181 1.00 21.41 C
+ATOM 425 O GLY A 59 -1.666 48.677 8.614 1.00 22.08 O
+ATOM 426 N ASN A 60 -2.382 47.482 10.428 1.00 17.37 N
+ATOM 427 CA ASN A 60 -2.608 48.645 11.292 1.00 16.01 C
+ATOM 428 C ASN A 60 -1.325 49.102 11.956 1.00 18.56 C
+ATOM 429 O ASN A 60 -1.383 50.118 12.688 1.00 16.11 O
+ATOM 430 CB ASN A 60 -3.772 48.467 12.260 1.00 20.56 C
+ATOM 431 CG ASN A 60 -3.377 47.606 13.445 1.00 16.93 C
+ATOM 432 OD1 ASN A 60 -2.429 46.793 13.325 1.00 14.20 O
+ATOM 433 ND2 ASN A 60 -4.074 47.746 14.552 1.00 19.49 N
+ATOM 434 N GLY A 61 -0.224 48.406 11.780 1.00 19.98 N
+ATOM 435 CA GLY A 61 1.053 48.800 12.337 1.00 19.24 C
+ATOM 436 C GLY A 61 1.474 48.240 13.681 1.00 19.03 C
+ATOM 437 O GLY A 61 2.604 48.563 14.089 1.00 13.84 O
+ATOM 438 N THR A 62 0.599 47.451 14.306 1.00 12.39 N
+ATOM 439 CA THR A 62 0.964 46.893 15.618 1.00 7.64 C
+ATOM 440 C THR A 62 0.452 45.439 15.558 1.00 2.00 C
+ATOM 441 O THR A 62 -0.391 45.099 14.724 1.00 14.16 O
+ATOM 442 CB THR A 62 0.256 47.655 16.807 1.00 9.89 C
+ATOM 443 OG1 THR A 62 -1.157 47.624 16.526 1.00 10.49 O
+ATOM 444 CG2 THR A 62 0.663 49.129 16.976 1.00 11.10 C
+ATOM 445 N ILE A 63 0.994 44.734 16.558 1.00 13.11 N
+ATOM 446 CA ILE A 63 0.513 43.331 16.621 1.00 11.54 C
+ATOM 447 C ILE A 63 -0.367 43.200 17.872 1.00 12.43 C
+ATOM 448 O ILE A 63 0.015 43.642 18.955 1.00 12.62 O
+ATOM 449 CB ILE A 63 1.652 42.318 16.352 1.00 19.31 C
+ATOM 450 CG1 ILE A 63 1.563 41.066 17.280 1.00 9.32 C
+ATOM 451 CG2 ILE A 63 3.094 42.803 16.148 1.00 11.65 C
+ATOM 452 CD1 ILE A 63 0.556 40.040 16.713 1.00 22.67 C
+ATOM 453 N ASP A 64 -1.499 42.592 17.643 1.00 14.08 N
+ATOM 454 CA ASP A 64 -2.517 42.309 18.661 1.00 11.41 C
+ATOM 455 C ASP A 64 -2.365 40.817 19.055 1.00 14.01 C
+ATOM 456 O ASP A 64 -1.551 40.126 18.437 1.00 13.61 O
+ATOM 457 CB ASP A 64 -3.929 42.651 18.256 1.00 13.48 C
+ATOM 458 CG ASP A 64 -4.516 41.964 17.054 1.00 11.48 C
+ATOM 459 OD1 ASP A 64 -4.024 40.917 16.573 1.00 19.19 O
+ATOM 460 OD2 ASP A 64 -5.554 42.440 16.561 1.00 19.69 O
+ATOM 461 N PHE A 65 -3.115 40.401 20.058 1.00 10.75 N
+ATOM 462 CA PHE A 65 -3.021 38.984 20.513 1.00 16.47 C
+ATOM 463 C PHE A 65 -3.307 37.947 19.445 1.00 17.70 C
+ATOM 464 O PHE A 65 -2.552 36.961 19.256 1.00 16.73 O
+ATOM 465 CB PHE A 65 -3.862 38.793 21.787 1.00 20.98 C
+ATOM 466 CG PHE A 65 -3.661 37.402 22.350 1.00 13.65 C
+ATOM 467 CD1 PHE A 65 -2.395 36.996 22.758 1.00 15.54 C
+ATOM 468 CD2 PHE A 65 -4.758 36.545 22.427 1.00 19.27 C
+ATOM 469 CE1 PHE A 65 -2.232 35.691 23.248 1.00 19.09 C
+ATOM 470 CE2 PHE A 65 -4.623 35.246 22.905 1.00 20.56 C
+ATOM 471 CZ PHE A 65 -3.348 34.850 23.318 1.00 20.75 C
+ATOM 472 N PRO A 66 -4.426 38.042 18.763 1.00 15.37 N
+ATOM 473 CA PRO A 66 -4.815 37.106 17.708 1.00 20.60 C
+ATOM 474 C PRO A 66 -3.713 36.956 16.665 1.00 20.83 C
+ATOM 475 O PRO A 66 -3.427 35.825 16.235 1.00 17.65 O
+ATOM 476 CB PRO A 66 -6.121 37.648 17.173 1.00 21.18 C
+ATOM 477 CG PRO A 66 -6.618 38.590 18.221 1.00 17.65 C
+ATOM 478 CD PRO A 66 -5.408 39.130 18.945 1.00 16.35 C
+ATOM 479 N GLU A 67 -3.071 38.041 16.275 1.00 15.50 N
+ATOM 480 CA GLU A 67 -1.981 38.065 15.277 1.00 14.38 C
+ATOM 481 C GLU A 67 -0.747 37.351 15.814 1.00 17.23 C
+ATOM 482 O GLU A 67 -0.126 36.532 15.110 1.00 19.20 O
+ATOM 483 CB GLU A 67 -1.612 39.481 14.839 1.00 17.56 C
+ATOM 484 CG GLU A 67 -2.504 40.208 13.828 1.00 13.54 C
+ATOM 485 CD GLU A 67 -2.253 41.700 13.706 1.00 14.36 C
+ATOM 486 OE1 GLU A 67 -1.470 42.217 14.438 1.00 15.62 O
+ATOM 487 OE2 GLU A 67 -2.920 42.249 12.800 1.00 12.60 O
+ATOM 488 N PHE A 68 -0.387 37.612 17.061 1.00 11.17 N
+ATOM 489 CA PHE A 68 0.744 36.990 17.758 1.00 15.85 C
+ATOM 490 C PHE A 68 0.546 35.467 17.855 1.00 17.28 C
+ATOM 491 O PHE A 68 1.520 34.720 17.636 1.00 18.26 O
+ATOM 492 CB PHE A 68 0.930 37.563 19.154 1.00 18.11 C
+ATOM 493 CG PHE A 68 1.923 36.927 20.073 1.00 17.51 C
+ATOM 494 CD1 PHE A 68 1.536 35.888 20.929 1.00 17.02 C
+ATOM 495 CD2 PHE A 68 3.232 37.381 20.100 1.00 17.36 C
+ATOM 496 CE1 PHE A 68 2.478 35.310 21.785 1.00 18.58 C
+ATOM 497 CE2 PHE A 68 4.176 36.829 20.966 1.00 20.93 C
+ATOM 498 CZ PHE A 68 3.790 35.790 21.817 1.00 16.11 C
+ATOM 499 N LEU A 69 -0.650 35.101 18.231 1.00 21.02 N
+ATOM 500 CA LEU A 69 -1.099 33.706 18.420 1.00 23.90 C
+ATOM 501 C LEU A 69 -0.883 32.918 17.133 1.00 27.92 C
+ATOM 502 O LEU A 69 -0.170 31.897 17.173 1.00 28.73 O
+ATOM 503 CB LEU A 69 -2.533 33.804 18.915 1.00 27.45 C
+ATOM 504 CG LEU A 69 -3.406 32.705 19.438 1.00 31.75 C
+ATOM 505 CD1 LEU A 69 -3.700 31.657 18.375 1.00 32.19 C
+ATOM 506 CD2 LEU A 69 -2.745 32.062 20.657 1.00 31.64 C
+ATOM 507 N THR A 70 -1.458 33.393 16.043 1.00 28.87 N
+ATOM 508 CA THR A 70 -1.335 32.723 14.741 1.00 32.11 C
+ATOM 509 C THR A 70 0.117 32.585 14.291 1.00 33.13 C
+ATOM 510 O THR A 70 0.464 31.527 13.721 1.00 35.80 O
+ATOM 511 CB THR A 70 -2.165 33.364 13.562 1.00 31.35 C
+ATOM 512 OG1 THR A 70 -1.271 34.330 12.930 1.00 40.44 O
+ATOM 513 CG2 THR A 70 -3.504 33.972 13.953 1.00 32.27 C
+ATOM 514 N MET A 71 0.929 33.594 14.517 1.00 31.95 N
+ATOM 515 CA MET A 71 2.339 33.524 14.102 1.00 35.39 C
+ATOM 516 C MET A 71 3.116 32.557 14.998 1.00 35.93 C
+ATOM 517 O MET A 71 3.965 31.788 14.517 1.00 34.06 O
+ATOM 518 CB MET A 71 2.995 34.897 14.084 1.00 36.46 C
+ATOM 519 CG MET A 71 4.505 34.765 14.052 1.00 43.44 C
+ATOM 520 SD MET A 71 5.119 35.236 15.705 1.00 51.18 S
+ATOM 521 CE MET A 71 6.517 34.125 15.904 1.00 49.00 C
+ATOM 522 N MET A 72 2.813 32.644 16.275 1.00 34.29 N
+ATOM 523 CA MET A 72 3.445 31.850 17.332 1.00 35.38 C
+ATOM 524 C MET A 72 3.260 30.361 17.049 1.00 33.66 C
+ATOM 525 O MET A 72 4.182 29.553 17.200 1.00 31.68 O
+ATOM 526 CB MET A 72 2.866 32.226 18.694 1.00 40.65 C
+ATOM 527 CG MET A 72 3.797 31.783 19.791 1.00 46.00 C
+ATOM 528 SD MET A 72 5.374 32.645 19.468 1.00 55.43 S
+ATOM 529 CE MET A 72 6.306 32.163 20.936 1.00 52.35 C
+ATOM 530 N ALA A 73 2.041 30.069 16.660 1.00 33.28 N
+ATOM 531 CA ALA A 73 1.613 28.701 16.334 1.00 34.31 C
+ATOM 532 C ALA A 73 2.460 28.184 15.170 1.00 37.90 C
+ATOM 533 O ALA A 73 3.214 27.215 15.321 1.00 37.29 O
+ATOM 534 CB ALA A 73 0.122 28.661 16.028 1.00 32.80 C
+ATOM 535 N ARG A 74 2.315 28.864 14.047 1.00 38.05 N
+ATOM 536 CA ARG A 74 3.037 28.517 12.815 1.00 40.00 C
+ATOM 537 C ARG A 74 4.523 28.377 13.094 1.00 39.52 C
+ATOM 538 O ARG A 74 5.177 27.479 12.526 1.00 40.32 O
+ATOM 539 CB ARG A 74 2.755 29.504 11.680 1.00 41.12 C
+ATOM 540 CG ARG A 74 1.393 29.271 11.026 1.00 47.61 C
+ATOM 541 CD ARG A 74 1.353 29.771 9.624 1.00 55.76 C
+ATOM 542 NE ARG A 74 1.195 31.214 9.510 1.00 58.03 N
+ATOM 543 CZ ARG A 74 0.025 31.856 9.530 1.00 60.60 C
+ATOM 544 NH1 ARG A 74 -1.124 31.195 9.644 1.00 61.96 N
+ATOM 545 NH2 ARG A 74 -0.011 33.190 9.445 1.00 60.54 N
+ATOM 546 N LYS A 75 5.038 29.234 13.955 1.00 39.34 N
+ATOM 547 CA LYS A 75 6.459 29.181 14.306 1.00 41.79 C
+ATOM 548 C LYS A 75 6.750 27.884 15.073 1.00 43.90 C
+ATOM 549 O LYS A 75 7.796 27.257 14.814 1.00 42.38 O
+ATOM 550 CB LYS A 75 6.953 30.345 15.152 1.00 44.08 C
+ATOM 551 CG LYS A 75 8.476 30.366 15.329 1.00 43.84 C
+ATOM 552 CD LYS A 75 9.134 31.306 14.341 1.00 45.26 C
+ATOM 553 CE LYS A 75 8.430 31.404 13.012 1.00 45.01 C
+ATOM 554 NZ LYS A 75 8.563 30.151 12.230 1.00 45.66 N
+ATOM 555 N MET A 76 5.863 27.528 15.978 1.00 41.59 N
+ATOM 556 CA MET A 76 6.025 26.315 16.792 1.00 43.47 C
+ATOM 557 C MET A 76 6.191 25.107 15.871 1.00 41.68 C
+ATOM 558 O MET A 76 7.226 24.429 15.914 1.00 39.26 O
+ATOM 559 CB MET A 76 4.879 26.099 17.758 1.00 47.60 C
+ATOM 560 CG MET A 76 4.724 27.205 18.766 1.00 53.04 C
+ATOM 561 SD MET A 76 6.184 27.197 19.856 1.00 61.27 S
+ATOM 562 CE MET A 76 7.402 27.992 18.793 1.00 56.84 C
+ATOM 563 N LYS A 77 5.159 24.876 15.092 1.00 41.72 N
+ATOM 564 CA LYS A 77 5.102 23.767 14.134 1.00 44.13 C
+ATOM 565 C LYS A 77 6.445 23.576 13.420 1.00 44.14 C
+ATOM 566 O LYS A 77 6.942 22.450 13.256 1.00 45.25 O
+ATOM 567 CB LYS A 77 4.065 24.007 13.039 1.00 44.78 C
+ATOM 568 CG LYS A 77 2.658 24.359 13.492 1.00 49.08 C
+ATOM 569 CD LYS A 77 1.753 23.142 13.589 1.00 51.18 C
+ATOM 570 CE LYS A 77 0.916 22.930 12.345 1.00 54.27 C
+ATOM 571 NZ LYS A 77 -0.376 23.664 12.432 1.00 51.55 N
+ATOM 572 N ASP A 78 6.979 24.702 12.979 1.00 43.17 N
+ATOM 573 CA ASP A 78 8.249 24.759 12.235 1.00 42.10 C
+ATOM 574 C ASP A 78 9.459 24.411 13.091 1.00 41.13 C
+ATOM 575 O ASP A 78 10.384 23.757 12.574 1.00 43.13 O
+ATOM 576 CB ASP A 78 8.381 26.100 11.513 1.00 43.55 C
+ATOM 577 CG ASP A 78 7.501 26.198 10.284 1.00 42.36 C
+ATOM 578 OD1 ASP A 78 6.559 25.388 10.202 1.00 45.72 O
+ATOM 579 OD2 ASP A 78 7.744 27.050 9.425 1.00 45.57 O
+ATOM 580 N THR A 79 9.451 24.827 14.333 1.00 40.84 N
+ATOM 581 CA THR A 79 10.551 24.555 15.264 1.00 42.20 C
+ATOM 582 C THR A 79 10.605 23.052 15.565 1.00 43.34 C
+ATOM 583 O THR A 79 11.682 22.523 15.889 1.00 43.23 O
+ATOM 584 CB THR A 79 10.488 25.406 16.588 1.00 41.54 C
+ATOM 585 OG1 THR A 79 11.129 26.689 16.292 1.00 40.60 O
+ATOM 586 CG2 THR A 79 11.140 24.746 17.813 1.00 42.06 C
+ATOM 587 N ASP A 80 9.449 22.426 15.456 1.00 44.63 N
+ATOM 588 CA ASP A 80 9.281 20.990 15.705 1.00 46.06 C
+ATOM 589 C ASP A 80 9.852 20.206 14.522 1.00 45.97 C
+ATOM 590 O ASP A 80 10.441 19.123 14.702 1.00 45.31 O
+ATOM 591 CB ASP A 80 7.836 20.648 16.046 1.00 51.03 C
+ATOM 592 CG ASP A 80 7.400 21.131 17.415 1.00 53.74 C
+ATOM 593 OD1 ASP A 80 8.299 21.330 18.263 1.00 55.69 O
+ATOM 594 OD2 ASP A 80 6.204 21.324 17.681 1.00 56.11 O
+ATOM 595 N SER A 81 9.672 20.772 13.345 1.00 46.51 N
+ATOM 596 CA SER A 81 10.167 20.164 12.093 1.00 44.61 C
+ATOM 597 C SER A 81 11.690 20.064 12.138 1.00 44.58 C
+ATOM 598 O SER A 81 12.315 18.996 12.081 1.00 45.14 O
+ATOM 599 CB SER A 81 9.682 20.961 10.904 1.00 44.23 C
+ATOM 600 OG SER A 81 8.306 20.685 10.685 1.00 48.47 O
+ATOM 601 N GLU A 82 12.293 21.219 12.268 1.00 42.93 N
+ATOM 602 CA GLU A 82 13.731 21.407 12.350 1.00 42.96 C
+ATOM 603 C GLU A 82 14.450 20.484 13.323 1.00 43.40 C
+ATOM 604 O GLU A 82 15.501 19.921 12.987 1.00 40.45 O
+ATOM 605 CB GLU A 82 14.044 22.841 12.820 1.00 45.45 C
+ATOM 606 CG GLU A 82 15.500 23.272 12.696 1.00 48.19 C
+ATOM 607 CD GLU A 82 16.077 23.101 11.314 1.00 51.96 C
+ATOM 608 OE1 GLU A 82 15.188 22.973 10.441 1.00 53.84 O
+ATOM 609 OE2 GLU A 82 17.277 23.077 11.083 1.00 50.68 O
+ATOM 610 N GLU A 83 13.923 20.361 14.530 1.00 43.29 N
+ATOM 611 CA GLU A 83 14.526 19.525 15.575 1.00 43.44 C
+ATOM 612 C GLU A 83 14.374 18.042 15.279 1.00 41.00 C
+ATOM 613 O GLU A 83 15.187 17.245 15.787 1.00 38.42 O
+ATOM 614 CB GLU A 83 14.068 19.888 16.984 1.00 49.03 C
+ATOM 615 CG GLU A 83 14.818 21.059 17.624 1.00 56.26 C
+ATOM 616 CD GLU A 83 14.374 21.638 18.930 1.00 58.86 C
+ATOM 617 OE1 GLU A 83 13.217 21.836 19.266 1.00 60.26 O
+ATOM 618 OE2 GLU A 83 15.334 21.923 19.692 1.00 61.29 O
+ATOM 619 N GLU A 84 13.392 17.685 14.468 1.00 39.10 N
+ATOM 620 CA GLU A 84 13.190 16.277 14.094 1.00 41.57 C
+ATOM 621 C GLU A 84 14.283 15.889 13.091 1.00 41.27 C
+ATOM 622 O GLU A 84 14.923 14.825 13.233 1.00 42.46 O
+ATOM 623 CB GLU A 84 11.840 15.978 13.475 1.00 47.51 C
+ATOM 624 CG GLU A 84 10.590 16.031 14.346 1.00 52.07 C
+ATOM 625 CD GLU A 84 9.307 15.645 13.661 1.00 54.53 C
+ATOM 626 OE1 GLU A 84 9.369 14.471 13.233 1.00 57.32 O
+ATOM 627 OE2 GLU A 84 8.327 16.361 13.527 1.00 56.57 O
+ATOM 628 N ILE A 85 14.491 16.744 12.106 1.00 38.06 N
+ATOM 629 CA ILE A 85 15.497 16.557 11.055 1.00 32.72 C
+ATOM 630 C ILE A 85 16.899 16.637 11.663 1.00 29.37 C
+ATOM 631 O ILE A 85 17.793 15.879 11.262 1.00 31.84 O
+ATOM 632 CB ILE A 85 15.314 17.542 9.858 1.00 32.26 C
+ATOM 633 CG1 ILE A 85 13.910 17.425 9.234 1.00 32.00 C
+ATOM 634 CG2 ILE A 85 16.408 17.315 8.771 1.00 35.02 C
+ATOM 635 CD1 ILE A 85 13.697 18.369 8.009 1.00 36.33 C
+ATOM 636 N ARG A 86 17.105 17.527 12.606 1.00 28.13 N
+ATOM 637 CA ARG A 86 18.384 17.699 13.290 1.00 30.21 C
+ATOM 638 C ARG A 86 18.680 16.426 14.114 1.00 30.09 C
+ATOM 639 O ARG A 86 19.840 16.031 14.274 1.00 26.39 O
+ATOM 640 CB ARG A 86 18.434 18.906 14.221 1.00 36.19 C
+ATOM 641 CG ARG A 86 18.927 20.195 13.579 1.00 39.33 C
+ATOM 642 CD ARG A 86 19.075 21.296 14.572 1.00 44.30 C
+ATOM 643 NE ARG A 86 19.944 22.365 14.102 1.00 46.88 N
+ATOM 644 CZ ARG A 86 19.585 23.389 13.320 1.00 48.12 C
+ATOM 645 NH1 ARG A 86 18.343 23.540 12.880 1.00 45.08 N
+ATOM 646 NH2 ARG A 86 20.503 24.290 12.964 1.00 48.53 N
+ATOM 647 N GLU A 87 17.623 15.830 14.649 1.00 29.65 N
+ATOM 648 CA GLU A 87 17.769 14.618 15.451 1.00 28.95 C
+ATOM 649 C GLU A 87 18.315 13.488 14.565 1.00 26.09 C
+ATOM 650 O GLU A 87 19.297 12.840 14.901 1.00 24.72 O
+ATOM 651 CB GLU A 87 16.463 14.048 15.996 1.00 29.47 C
+ATOM 652 CG GLU A 87 15.920 14.676 17.273 1.00 39.81 C
+ATOM 653 CD GLU A 87 14.802 13.948 17.960 1.00 41.83 C
+ATOM 654 OE1 GLU A 87 14.324 12.991 17.317 1.00 43.69 O
+ATOM 655 OE2 GLU A 87 14.425 14.297 19.067 1.00 47.72 O
+ATOM 656 N ALA A 88 17.598 13.309 13.472 1.00 27.38 N
+ATOM 657 CA ALA A 88 17.940 12.266 12.492 1.00 24.53 C
+ATOM 658 C ALA A 88 19.318 12.516 11.912 1.00 25.16 C
+ATOM 659 O ALA A 88 19.913 11.526 11.456 1.00 20.92 O
+ATOM 660 CB ALA A 88 16.859 12.106 11.439 1.00 20.76 C
+ATOM 661 N PHE A 89 19.794 13.749 11.912 1.00 21.15 N
+ATOM 662 CA PHE A 89 21.128 14.041 11.349 1.00 21.69 C
+ATOM 663 C PHE A 89 22.191 13.489 12.297 1.00 24.27 C
+ATOM 664 O PHE A 89 23.225 12.941 11.889 1.00 23.21 O
+ATOM 665 CB PHE A 89 21.349 15.533 11.063 1.00 21.68 C
+ATOM 666 CG PHE A 89 22.709 15.856 10.513 1.00 23.58 C
+ATOM 667 CD1 PHE A 89 22.911 15.781 9.129 1.00 24.43 C
+ATOM 668 CD2 PHE A 89 23.759 16.218 11.337 1.00 23.55 C
+ATOM 669 CE1 PHE A 89 24.151 16.046 8.569 1.00 26.05 C
+ATOM 670 CE2 PHE A 89 25.024 16.487 10.794 1.00 29.52 C
+ATOM 671 CZ PHE A 89 25.215 16.402 9.403 1.00 26.27 C
+ATOM 672 N ARG A 90 21.908 13.650 13.592 1.00 22.01 N
+ATOM 673 CA ARG A 90 22.797 13.183 14.654 1.00 19.74 C
+ATOM 674 C ARG A 90 22.953 11.657 14.629 1.00 15.48 C
+ATOM 675 O ARG A 90 24.067 11.230 14.936 1.00 20.49 O
+ATOM 676 CB ARG A 90 22.284 13.650 16.013 1.00 27.21 C
+ATOM 677 CG ARG A 90 23.343 14.214 16.952 1.00 35.75 C
+ATOM 678 CD ARG A 90 22.694 14.981 18.062 1.00 39.34 C
+ATOM 679 NE ARG A 90 22.299 16.316 17.708 1.00 39.30 N
+ATOM 680 CZ ARG A 90 21.139 16.924 17.937 1.00 38.98 C
+ATOM 681 NH1 ARG A 90 20.078 16.358 18.500 1.00 34.23 N
+ATOM 682 NH2 ARG A 90 21.088 18.220 17.606 1.00 36.60 N
+ATOM 683 N VAL A 91 21.888 10.986 14.293 1.00 20.93 N
+ATOM 684 CA VAL A 91 21.923 9.511 14.231 1.00 23.12 C
+ATOM 685 C VAL A 91 22.783 9.031 13.059 1.00 25.01 C
+ATOM 686 O VAL A 91 23.493 8.007 13.248 1.00 19.16 O
+ATOM 687 CB VAL A 91 20.540 8.876 14.356 1.00 30.73 C
+ATOM 688 CG1 VAL A 91 19.483 9.494 13.467 1.00 36.19 C
+ATOM 689 CG2 VAL A 91 20.592 7.356 14.154 1.00 30.41 C
+ATOM 690 N PHE A 92 22.715 9.754 11.951 1.00 20.82 N
+ATOM 691 CA PHE A 92 23.519 9.409 10.767 1.00 20.32 C
+ATOM 692 C PHE A 92 24.985 9.744 10.991 1.00 17.27 C
+ATOM 693 O PHE A 92 25.888 8.980 10.593 1.00 21.58 O
+ATOM 694 CB PHE A 92 23.053 10.089 9.480 1.00 20.89 C
+ATOM 695 CG PHE A 92 21.903 9.475 8.753 1.00 23.31 C
+ATOM 696 CD1 PHE A 92 20.597 9.757 9.137 1.00 26.02 C
+ATOM 697 CD2 PHE A 92 22.129 8.603 7.683 1.00 29.61 C
+ATOM 698 CE1 PHE A 92 19.514 9.176 8.477 1.00 25.75 C
+ATOM 699 CE2 PHE A 92 21.071 8.029 6.996 1.00 30.44 C
+ATOM 700 CZ PHE A 92 19.766 8.321 7.394 1.00 29.21 C
+ATOM 701 N ASP A 93 25.219 10.909 11.563 1.00 16.35 N
+ATOM 702 CA ASP A 93 26.597 11.381 11.810 1.00 17.94 C
+ATOM 703 C ASP A 93 27.157 10.683 13.044 1.00 24.33 C
+ATOM 704 O ASP A 93 27.335 11.275 14.124 1.00 28.63 O
+ATOM 705 CB ASP A 93 26.607 12.911 11.857 1.00 22.19 C
+ATOM 706 CG ASP A 93 27.981 13.442 12.195 1.00 22.47 C
+ATOM 707 OD1 ASP A 93 28.910 12.650 11.917 1.00 28.58 O
+ATOM 708 OD2 ASP A 93 28.169 14.562 12.713 1.00 23.68 O
+ATOM 709 N LYS A 94 27.449 9.408 12.857 1.00 29.19 N
+ATOM 710 CA LYS A 94 27.969 8.523 13.903 1.00 30.21 C
+ATOM 711 C LYS A 94 29.149 9.088 14.654 1.00 32.04 C
+ATOM 712 O LYS A 94 29.280 8.745 15.859 1.00 34.49 O
+ATOM 713 CB LYS A 94 28.211 7.127 13.338 1.00 30.56 C
+ATOM 714 CG LYS A 94 28.552 6.027 14.323 1.00 37.50 C
+ATOM 715 CD LYS A 94 27.740 4.760 14.094 1.00 41.28 C
+ATOM 716 CE LYS A 94 28.384 3.546 14.749 1.00 42.61 C
+ATOM 717 NZ LYS A 94 28.653 3.789 16.190 1.00 44.18 N
+ATOM 718 N ASP A 95 30.002 9.917 14.069 1.00 31.76 N
+ATOM 719 CA ASP A 95 31.145 10.443 14.844 1.00 34.26 C
+ATOM 720 C ASP A 95 31.018 11.935 15.155 1.00 35.78 C
+ATOM 721 O ASP A 95 32.057 12.530 15.501 1.00 37.81 O
+ATOM 722 CB ASP A 95 32.481 10.168 14.179 1.00 32.88 C
+ATOM 723 CG ASP A 95 32.746 10.923 12.895 1.00 29.93 C
+ATOM 724 OD1 ASP A 95 31.951 11.793 12.509 1.00 30.52 O
+ATOM 725 OD2 ASP A 95 33.764 10.619 12.255 1.00 29.45 O
+ATOM 726 N GLY A 96 29.829 12.459 15.008 1.00 36.02 N
+ATOM 727 CA GLY A 96 29.543 13.869 15.254 1.00 37.43 C
+ATOM 728 C GLY A 96 30.671 14.806 14.841 1.00 38.02 C
+ATOM 729 O GLY A 96 31.108 15.640 15.650 1.00 40.57 O
+ATOM 730 N ASN A 97 31.125 14.678 13.612 1.00 37.14 N
+ATOM 731 CA ASN A 97 32.201 15.542 13.076 1.00 33.04 C
+ATOM 732 C ASN A 97 31.504 16.652 12.280 1.00 31.56 C
+ATOM 733 O ASN A 97 32.141 17.637 11.872 1.00 32.41 O
+ATOM 734 CB ASN A 97 33.301 14.765 12.382 1.00 35.73 C
+ATOM 735 CG ASN A 97 32.981 14.234 10.998 1.00 31.86 C
+ATOM 736 OD1 ASN A 97 31.841 13.851 10.695 1.00 33.10 O
+ATOM 737 ND2 ASN A 97 34.006 14.212 10.147 1.00 36.61 N
+ATOM 738 N GLY A 98 30.207 16.503 12.098 1.00 27.52 N
+ATOM 739 CA GLY A 98 29.345 17.442 11.389 1.00 26.51 C
+ATOM 740 C GLY A 98 29.068 17.043 9.945 1.00 24.98 C
+ATOM 741 O GLY A 98 28.473 17.800 9.159 1.00 26.16 O
+ATOM 742 N TYR A 99 29.481 15.839 9.575 1.00 25.86 N
+ATOM 743 CA TYR A 99 29.231 15.410 8.193 1.00 22.31 C
+ATOM 744 C TYR A 99 29.024 13.899 8.111 1.00 20.01 C
+ATOM 745 O TYR A 99 29.733 13.165 8.786 1.00 21.77 O
+ATOM 746 CB TYR A 99 30.397 15.735 7.272 1.00 31.25 C
+ATOM 747 CG TYR A 99 31.081 17.063 7.292 1.00 34.85 C
+ATOM 748 CD1 TYR A 99 32.158 17.321 8.149 1.00 35.91 C
+ATOM 749 CD2 TYR A 99 30.686 18.072 6.406 1.00 35.64 C
+ATOM 750 CE1 TYR A 99 32.811 18.554 8.139 1.00 36.59 C
+ATOM 751 CE2 TYR A 99 31.332 19.306 6.381 1.00 36.86 C
+ATOM 752 CZ TYR A 99 32.392 19.531 7.248 1.00 35.05 C
+ATOM 753 OH TYR A 99 33.005 20.751 7.193 1.00 38.23 O
+ATOM 754 N ILE A 100 28.104 13.572 7.240 1.00 19.00 N
+ATOM 755 CA ILE A 100 27.815 12.157 6.981 1.00 17.02 C
+ATOM 756 C ILE A 100 28.666 11.617 5.831 1.00 17.92 C
+ATOM 757 O ILE A 100 28.561 12.059 4.672 1.00 23.03 O
+ATOM 758 CB ILE A 100 26.313 12.020 6.680 1.00 11.61 C
+ATOM 759 CG1 ILE A 100 25.399 12.544 7.822 1.00 11.00 C
+ATOM 760 CG2 ILE A 100 25.891 10.572 6.349 1.00 12.51 C
+ATOM 761 CD1 ILE A 100 23.937 12.601 7.258 1.00 13.19 C
+ATOM 762 N SER A 101 29.499 10.655 6.145 1.00 20.33 N
+ATOM 763 CA SER A 101 30.367 9.981 5.172 1.00 19.64 C
+ATOM 764 C SER A 101 29.583 8.817 4.570 1.00 22.87 C
+ATOM 765 O SER A 101 28.454 8.425 4.933 1.00 18.75 O
+ATOM 766 CB SER A 101 31.656 9.511 5.824 1.00 20.95 C
+ATOM 767 OG SER A 101 31.360 8.533 6.827 1.00 14.46 O
+ATOM 768 N ALA A 102 30.237 8.242 3.562 1.00 17.36 N
+ATOM 769 CA ALA A 102 29.718 7.093 2.817 1.00 18.70 C
+ATOM 770 C ALA A 102 29.575 5.902 3.781 1.00 14.55 C
+ATOM 771 O ALA A 102 28.533 5.264 3.788 1.00 21.52 O
+ATOM 772 CB ALA A 102 30.695 6.745 1.690 1.00 18.13 C
+ATOM 773 N ALA A 103 30.647 5.685 4.527 1.00 16.08 N
+ATOM 774 CA ALA A 103 30.728 4.600 5.518 1.00 14.58 C
+ATOM 775 C ALA A 103 29.633 4.717 6.571 1.00 16.97 C
+ATOM 776 O ALA A 103 28.985 3.727 6.974 1.00 15.34 O
+ATOM 777 CB ALA A 103 32.114 4.598 6.147 1.00 13.81 C
+ATOM 778 N GLU A 104 29.373 5.939 6.996 1.00 11.60 N
+ATOM 779 CA GLU A 104 28.321 6.203 8.014 1.00 13.51 C
+ATOM 780 C GLU A 104 26.956 5.928 7.429 1.00 18.49 C
+ATOM 781 O GLU A 104 26.146 5.190 8.019 1.00 17.83 O
+ATOM 782 CB GLU A 104 28.448 7.624 8.527 1.00 15.44 C
+ATOM 783 CG GLU A 104 29.394 7.862 9.704 1.00 22.41 C
+ATOM 784 CD GLU A 104 29.639 9.306 10.008 1.00 23.25 C
+ATOM 785 OE1 GLU A 104 29.205 10.211 9.326 1.00 26.70 O
+ATOM 786 OE2 GLU A 104 30.346 9.430 11.028 1.00 20.68 O
+ATOM 787 N LEU A 105 26.686 6.473 6.247 1.00 15.75 N
+ATOM 788 CA LEU A 105 25.426 6.264 5.550 1.00 17.47 C
+ATOM 789 C LEU A 105 25.229 4.780 5.296 1.00 12.94 C
+ATOM 790 O LEU A 105 24.109 4.246 5.523 1.00 12.78 O
+ATOM 791 CB LEU A 105 25.396 7.210 4.306 1.00 11.48 C
+ATOM 792 CG LEU A 105 24.202 6.912 3.395 1.00 13.27 C
+ATOM 793 CD1 LEU A 105 22.904 7.265 4.102 1.00 20.40 C
+ATOM 794 CD2 LEU A 105 24.402 7.751 2.135 1.00 20.78 C
+ATOM 795 N ARG A 106 26.258 4.039 4.881 1.00 14.55 N
+ATOM 796 CA ARG A 106 26.136 2.598 4.602 1.00 13.48 C
+ATOM 797 C ARG A 106 25.799 1.745 5.826 1.00 12.65 C
+ATOM 798 O ARG A 106 25.024 0.770 5.739 1.00 17.09 O
+ATOM 799 CB ARG A 106 27.407 2.074 3.903 1.00 10.46 C
+ATOM 800 CG ARG A 106 27.201 0.668 3.323 1.00 15.55 C
+ATOM 801 CD ARG A 106 28.271 0.377 2.300 1.00 12.53 C
+ATOM 802 NE ARG A 106 29.532 0.117 2.867 1.00 21.07 N
+ATOM 803 CZ ARG A 106 30.717 0.423 3.288 1.00 31.60 C
+ATOM 804 NH1 ARG A 106 31.279 1.635 3.203 1.00 36.63 N
+ATOM 805 NH2 ARG A 106 31.420 -0.527 3.930 1.00 35.05 N
+ATOM 806 N HIS A 107 26.370 2.105 6.949 1.00 17.49 N
+ATOM 807 CA HIS A 107 26.112 1.398 8.231 1.00 18.44 C
+ATOM 808 C HIS A 107 24.680 1.661 8.659 1.00 20.32 C
+ATOM 809 O HIS A 107 23.923 0.708 8.898 1.00 17.09 O
+ATOM 810 CB HIS A 107 27.122 1.781 9.326 1.00 24.42 C
+ATOM 811 CG HIS A 107 26.949 0.984 10.590 1.00 30.66 C
+ATOM 812 ND1 HIS A 107 27.278 -0.348 10.724 1.00 33.01 N
+ATOM 813 CD2 HIS A 107 26.458 1.382 11.787 1.00 32.96 C
+ATOM 814 CE1 HIS A 107 26.994 -0.725 11.961 1.00 36.56 C
+ATOM 815 NE2 HIS A 107 26.511 0.301 12.626 1.00 35.22 N
+ATOM 816 N VAL A 108 24.174 2.897 8.699 1.00 17.89 N
+ATOM 817 CA VAL A 108 22.765 3.086 9.097 1.00 18.38 C
+ATOM 818 C VAL A 108 21.804 2.422 8.136 1.00 15.49 C
+ATOM 819 O VAL A 108 20.718 1.898 8.475 1.00 16.73 O
+ATOM 820 CB VAL A 108 22.442 4.569 9.388 1.00 20.05 C
+ATOM 821 CG1 VAL A 108 23.531 5.328 10.110 1.00 20.07 C
+ATOM 822 CG2 VAL A 108 22.010 5.321 8.151 1.00 24.53 C
+ATOM 823 N MET A 109 22.129 2.379 6.854 1.00 17.22 N
+ATOM 824 CA MET A 109 21.273 1.761 5.834 1.00 17.85 C
+ATOM 825 C MET A 109 21.113 0.266 6.093 1.00 10.47 C
+ATOM 826 O MET A 109 20.050 -0.359 5.886 1.00 14.11 O
+ATOM 827 CB MET A 109 21.909 2.144 4.505 1.00 22.24 C
+ATOM 828 CG MET A 109 20.979 2.621 3.457 1.00 29.60 C
+ATOM 829 SD MET A 109 19.894 3.984 4.029 1.00 32.18 S
+ATOM 830 CE MET A 109 18.527 3.674 2.904 1.00 33.27 C
+ATOM 831 N THR A 110 22.191 -0.363 6.558 1.00 17.98 N
+ATOM 832 CA THR A 110 22.121 -1.826 6.819 1.00 22.31 C
+ATOM 833 C THR A 110 21.151 -2.012 7.994 1.00 22.14 C
+ATOM 834 O THR A 110 20.346 -2.952 7.952 1.00 26.54 O
+ATOM 835 CB THR A 110 23.510 -2.540 6.922 1.00 21.86 C
+ATOM 836 OG1 THR A 110 23.953 -2.589 8.315 1.00 33.28 O
+ATOM 837 CG2 THR A 110 24.612 -1.981 6.033 1.00 19.63 C
+ATOM 838 N ASN A 111 21.248 -1.106 8.950 1.00 25.65 N
+ATOM 839 CA ASN A 111 20.368 -1.121 10.142 1.00 21.59 C
+ATOM 840 C ASN A 111 18.913 -0.904 9.751 1.00 25.07 C
+ATOM 841 O ASN A 111 18.005 -1.294 10.505 1.00 27.22 O
+ATOM 842 CB ASN A 111 20.877 -0.158 11.210 1.00 28.26 C
+ATOM 843 CG ASN A 111 22.088 -0.707 11.942 1.00 28.57 C
+ATOM 844 OD1 ASN A 111 22.764 0.053 12.638 1.00 34.57 O
+ATOM 845 ND2 ASN A 111 22.392 -1.990 11.802 1.00 28.88 N
+ATOM 846 N LEU A 112 18.684 -0.286 8.606 1.00 22.38 N
+ATOM 847 CA LEU A 112 17.353 -0.012 8.074 1.00 21.94 C
+ATOM 848 C LEU A 112 16.818 -1.139 7.223 1.00 20.89 C
+ATOM 849 O LEU A 112 15.662 -1.110 6.757 1.00 24.83 O
+ATOM 850 CB LEU A 112 17.409 1.361 7.367 1.00 28.40 C
+ATOM 851 CG LEU A 112 16.985 2.575 8.181 1.00 32.53 C
+ATOM 852 CD1 LEU A 112 17.316 2.403 9.662 1.00 33.72 C
+ATOM 853 CD2 LEU A 112 17.701 3.814 7.648 1.00 32.97 C
+ATOM 854 N GLY A 113 17.645 -2.143 6.991 1.00 13.38 N
+ATOM 855 CA GLY A 113 17.382 -3.345 6.242 1.00 13.85 C
+ATOM 856 C GLY A 113 17.808 -3.292 4.774 1.00 16.81 C
+ATOM 857 O GLY A 113 17.410 -4.213 4.074 1.00 15.55 O
+ATOM 858 N GLU A 114 18.545 -2.293 4.403 1.00 12.74 N
+ATOM 859 CA GLU A 114 19.055 -2.096 3.031 1.00 20.68 C
+ATOM 860 C GLU A 114 20.568 -2.255 3.002 1.00 16.21 C
+ATOM 861 O GLU A 114 21.318 -1.394 3.467 1.00 16.36 O
+ATOM 862 CB GLU A 114 18.749 -0.706 2.486 1.00 23.41 C
+ATOM 863 CG GLU A 114 17.321 -0.427 2.053 1.00 28.79 C
+ATOM 864 CD GLU A 114 16.762 -1.417 1.073 1.00 30.38 C
+ATOM 865 OE1 GLU A 114 17.447 -1.993 0.249 1.00 33.28 O
+ATOM 866 OE2 GLU A 114 15.536 -1.575 1.207 1.00 33.01 O
+ATOM 867 N LYS A 115 20.988 -3.354 2.402 1.00 17.64 N
+ATOM 868 CA LYS A 115 22.396 -3.713 2.225 1.00 16.35 C
+ATOM 869 C LYS A 115 22.814 -3.172 0.849 1.00 13.69 C
+ATOM 870 O LYS A 115 22.499 -3.789 -0.177 1.00 19.70 O
+ATOM 871 CB LYS A 115 22.588 -5.215 2.345 1.00 22.75 C
+ATOM 872 CG LYS A 115 22.512 -5.680 3.791 1.00 22.22 C
+ATOM 873 CD LYS A 115 22.410 -7.205 3.920 1.00 30.21 C
+ATOM 874 CE LYS A 115 23.004 -7.667 5.244 1.00 32.56 C
+ATOM 875 NZ LYS A 115 24.265 -6.921 5.490 1.00 34.87 N
+ATOM 876 N LEU A 116 23.479 -2.055 0.898 1.00 12.64 N
+ATOM 877 CA LEU A 116 23.950 -1.332 -0.301 1.00 11.47 C
+ATOM 878 C LEU A 116 25.439 -1.555 -0.505 1.00 8.92 C
+ATOM 879 O LEU A 116 26.210 -1.765 0.455 1.00 9.78 O
+ATOM 880 CB LEU A 116 23.631 0.143 0.022 1.00 18.42 C
+ATOM 881 CG LEU A 116 22.364 0.815 -0.443 1.00 22.89 C
+ATOM 882 CD1 LEU A 116 21.265 -0.159 -0.806 1.00 19.53 C
+ATOM 883 CD2 LEU A 116 21.929 1.798 0.645 1.00 24.21 C
+ATOM 884 N THR A 117 25.857 -1.493 -1.765 1.00 11.57 N
+ATOM 885 CA THR A 117 27.296 -1.646 -2.068 1.00 10.45 C
+ATOM 886 C THR A 117 27.863 -0.246 -1.906 1.00 12.44 C
+ATOM 887 O THR A 117 27.065 0.709 -1.760 1.00 15.68 O
+ATOM 888 CB THR A 117 27.507 -2.160 -3.544 1.00 6.20 C
+ATOM 889 OG1 THR A 117 27.009 -1.130 -4.423 1.00 14.05 O
+ATOM 890 CG2 THR A 117 26.816 -3.486 -3.858 1.00 9.07 C
+ATOM 891 N ASP A 118 29.174 -0.150 -1.906 1.00 10.98 N
+ATOM 892 CA ASP A 118 29.839 1.168 -1.812 1.00 10.40 C
+ATOM 893 C ASP A 118 29.437 2.041 -3.014 1.00 13.14 C
+ATOM 894 O ASP A 118 29.249 3.263 -2.842 1.00 16.62 O
+ATOM 895 CB ASP A 118 31.348 1.000 -1.697 1.00 16.46 C
+ATOM 896 CG ASP A 118 32.107 2.291 -1.516 0.50 13.30 C
+ATOM 897 OD1 ASP A 118 31.940 2.877 -0.421 0.50 16.97 O
+ATOM 898 OD2 ASP A 118 32.863 2.737 -2.402 0.50 16.23 O
+ATOM 899 N GLU A 119 29.352 1.460 -4.189 1.00 14.88 N
+ATOM 900 CA GLU A 119 28.982 2.220 -5.391 1.00 15.46 C
+ATOM 901 C GLU A 119 27.573 2.800 -5.229 1.00 15.37 C
+ATOM 902 O GLU A 119 27.378 3.966 -5.625 1.00 12.27 O
+ATOM 903 CB GLU A 119 29.080 1.382 -6.653 1.00 21.90 C
+ATOM 904 CG GLU A 119 28.234 1.799 -7.850 1.00 31.31 C
+ATOM 905 CD GLU A 119 28.533 1.058 -9.119 1.00 35.39 C
+ATOM 906 OE1 GLU A 119 29.696 1.312 -9.507 1.00 37.83 O
+ATOM 907 OE2 GLU A 119 27.759 0.316 -9.692 1.00 42.50 O
+ATOM 908 N GLU A 120 26.664 2.022 -4.691 1.00 12.34 N
+ATOM 909 CA GLU A 120 25.278 2.502 -4.482 1.00 13.81 C
+ATOM 910 C GLU A 120 25.279 3.634 -3.464 1.00 17.51 C
+ATOM 911 O GLU A 120 24.531 4.617 -3.684 1.00 20.47 O
+ATOM 912 CB GLU A 120 24.275 1.438 -4.102 1.00 11.80 C
+ATOM 913 CG GLU A 120 24.131 0.193 -4.933 1.00 19.49 C
+ATOM 914 CD GLU A 120 23.297 -0.974 -4.607 1.00 19.71 C
+ATOM 915 OE1 GLU A 120 23.591 -1.576 -3.547 1.00 23.54 O
+ATOM 916 OE2 GLU A 120 22.385 -1.363 -5.331 1.00 26.94 O
+ATOM 917 N VAL A 121 26.048 3.563 -2.404 1.00 14.00 N
+ATOM 918 CA VAL A 121 26.113 4.619 -1.379 1.00 20.56 C
+ATOM 919 C VAL A 121 26.760 5.882 -1.951 1.00 18.88 C
+ATOM 920 O VAL A 121 26.317 7.023 -1.682 1.00 15.07 O
+ATOM 921 CB VAL A 121 26.812 4.159 -0.092 1.00 20.95 C
+ATOM 922 CG1 VAL A 121 27.103 5.328 0.854 1.00 21.82 C
+ATOM 923 CG2 VAL A 121 26.052 3.073 0.657 1.00 27.91 C
+ATOM 924 N ASP A 122 27.794 5.712 -2.748 1.00 16.45 N
+ATOM 925 CA ASP A 122 28.518 6.833 -3.372 1.00 18.15 C
+ATOM 926 C ASP A 122 27.550 7.623 -4.263 1.00 17.09 C
+ATOM 927 O ASP A 122 27.649 8.855 -4.258 1.00 18.60 O
+ATOM 928 CB ASP A 122 29.775 6.375 -4.104 1.00 20.93 C
+ATOM 929 CG ASP A 122 30.974 6.132 -3.223 1.00 26.20 C
+ATOM 930 OD1 ASP A 122 31.122 6.680 -2.118 1.00 30.64 O
+ATOM 931 OD2 ASP A 122 31.830 5.341 -3.686 1.00 32.60 O
+ATOM 932 N GLU A 123 26.676 6.947 -4.958 1.00 17.41 N
+ATOM 933 CA GLU A 123 25.689 7.582 -5.856 1.00 17.64 C
+ATOM 934 C GLU A 123 24.688 8.388 -5.035 1.00 17.66 C
+ATOM 935 O GLU A 123 24.236 9.460 -5.458 1.00 15.21 O
+ATOM 936 CB GLU A 123 24.930 6.530 -6.620 1.00 24.75 C
+ATOM 937 CG GLU A 123 24.268 6.843 -7.949 1.00 31.70 C
+ATOM 938 CD GLU A 123 23.512 5.685 -8.539 1.00 36.02 C
+ATOM 939 OE1 GLU A 123 24.068 4.589 -8.248 1.00 41.52 O
+ATOM 940 OE2 GLU A 123 22.490 5.801 -9.201 1.00 37.82 O
+ATOM 941 N MET A 124 24.335 7.867 -3.883 1.00 18.88 N
+ATOM 942 CA MET A 124 23.383 8.529 -2.972 1.00 19.52 C
+ATOM 943 C MET A 124 24.019 9.826 -2.459 1.00 18.78 C
+ATOM 944 O MET A 124 23.299 10.839 -2.377 1.00 21.59 O
+ATOM 945 CB MET A 124 22.938 7.658 -1.804 1.00 22.22 C
+ATOM 946 CG MET A 124 22.070 6.484 -2.155 1.00 27.24 C
+ATOM 947 SD MET A 124 21.539 5.654 -0.595 1.00 33.21 S
+ATOM 948 CE MET A 124 21.621 7.041 0.533 1.00 28.08 C
+ATOM 949 N ILE A 125 25.282 9.782 -2.101 1.00 15.76 N
+ATOM 950 CA ILE A 125 26.016 10.923 -1.558 1.00 18.72 C
+ATOM 951 C ILE A 125 26.114 12.003 -2.648 1.00 22.84 C
+ATOM 952 O ILE A 125 25.806 13.161 -2.399 1.00 24.22 O
+ATOM 953 CB ILE A 125 27.428 10.567 -1.003 1.00 21.27 C
+ATOM 954 CG1 ILE A 125 27.331 9.576 0.187 1.00 19.99 C
+ATOM 955 CG2 ILE A 125 28.300 11.783 -0.560 1.00 14.28 C
+ATOM 956 CD1 ILE A 125 26.725 10.085 1.496 1.00 23.70 C
+ATOM 957 N ARG A 126 26.563 11.550 -3.808 1.00 24.18 N
+ATOM 958 CA ARG A 126 26.755 12.441 -4.958 1.00 24.45 C
+ATOM 959 C ARG A 126 25.526 13.269 -5.256 1.00 25.57 C
+ATOM 960 O ARG A 126 25.674 14.473 -5.500 1.00 25.35 O
+ATOM 961 CB ARG A 126 27.177 11.672 -6.225 1.00 21.84 C
+ATOM 962 CG ARG A 126 28.661 11.326 -6.167 1.00 24.22 C
+ATOM 963 CD ARG A 126 29.237 11.012 -7.504 1.00 28.33 C
+ATOM 964 NE ARG A 126 28.865 9.668 -7.957 1.00 32.06 N
+ATOM 965 CZ ARG A 126 27.901 9.520 -8.860 1.00 31.98 C
+ATOM 966 NH1 ARG A 126 27.295 10.614 -9.306 1.00 37.36 N
+ATOM 967 NH2 ARG A 126 27.577 8.328 -9.338 1.00 29.43 N
+ATOM 968 N GLU A 127 24.390 12.629 -5.224 1.00 24.18 N
+ATOM 969 CA GLU A 127 23.122 13.312 -5.518 1.00 26.34 C
+ATOM 970 C GLU A 127 22.833 14.487 -4.602 1.00 27.12 C
+ATOM 971 O GLU A 127 22.190 15.478 -5.013 1.00 26.79 O
+ATOM 972 CB GLU A 127 22.013 12.274 -5.386 1.00 29.28 C
+ATOM 973 CG GLU A 127 20.822 12.359 -6.327 1.00 39.60 C
+ATOM 974 CD GLU A 127 20.027 11.088 -6.386 1.00 42.87 C
+ATOM 975 OE1 GLU A 127 20.744 10.133 -6.727 1.00 46.47 O
+ATOM 976 OE2 GLU A 127 18.846 11.002 -6.125 1.00 49.38 O
+ATOM 977 N ALA A 128 23.292 14.421 -3.362 1.00 24.46 N
+ATOM 978 CA ALA A 128 23.050 15.486 -2.379 1.00 23.77 C
+ATOM 979 C ALA A 128 24.225 16.373 -2.083 1.00 23.91 C
+ATOM 980 O ALA A 128 24.025 17.409 -1.411 1.00 29.10 O
+ATOM 981 CB ALA A 128 22.580 14.790 -1.093 1.00 25.84 C
+ATOM 982 N ASP A 129 25.404 16.021 -2.541 1.00 25.22 N
+ATOM 983 CA ASP A 129 26.669 16.705 -2.327 1.00 26.68 C
+ATOM 984 C ASP A 129 26.828 17.969 -3.176 1.00 29.48 C
+ATOM 985 O ASP A 129 27.341 17.834 -4.298 1.00 28.32 O
+ATOM 986 CB ASP A 129 27.812 15.714 -2.601 1.00 25.33 C
+ATOM 987 CG ASP A 129 29.132 16.286 -2.148 1.00 26.32 C
+ATOM 988 OD1 ASP A 129 29.127 17.280 -1.406 1.00 28.49 O
+ATOM 989 OD2 ASP A 129 30.167 15.723 -2.566 1.00 28.27 O
+ATOM 990 N ILE A 130 26.440 19.103 -2.626 1.00 32.93 N
+ATOM 991 CA ILE A 130 26.497 20.404 -3.305 1.00 32.17 C
+ATOM 992 C ILE A 130 27.853 21.092 -3.333 1.00 34.02 C
+ATOM 993 O ILE A 130 28.127 21.801 -4.316 1.00 34.80 O
+ATOM 994 CB ILE A 130 25.450 21.406 -2.695 1.00 31.49 C
+ATOM 995 CG1 ILE A 130 24.014 20.836 -2.738 1.00 28.74 C
+ATOM 996 CG2 ILE A 130 25.497 22.795 -3.397 1.00 28.12 C
+ATOM 997 CD1 ILE A 130 23.101 21.543 -1.695 1.00 30.45 C
+ATOM 998 N ASP A 131 28.645 20.910 -2.302 1.00 35.99 N
+ATOM 999 CA ASP A 131 29.977 21.525 -2.190 1.00 36.40 C
+ATOM 1000 C ASP A 131 31.067 20.539 -2.618 1.00 37.81 C
+ATOM 1001 O ASP A 131 32.271 20.784 -2.429 1.00 39.78 O
+ATOM 1002 CB ASP A 131 30.180 22.103 -0.789 1.00 35.20 C
+ATOM 1003 CG ASP A 131 30.282 21.040 0.281 1.00 37.29 C
+ATOM 1004 OD1 ASP A 131 30.424 19.858 -0.114 1.00 35.06 O
+ATOM 1005 OD2 ASP A 131 30.250 21.330 1.488 1.00 39.90 O
+ATOM 1006 N GLY A 132 30.638 19.438 -3.191 1.00 37.47 N
+ATOM 1007 CA GLY A 132 31.471 18.349 -3.693 1.00 34.52 C
+ATOM 1008 C GLY A 132 32.682 18.039 -2.837 1.00 35.62 C
+ATOM 1009 O GLY A 132 33.821 18.092 -3.345 1.00 39.10 O
+ATOM 1010 N ASP A 133 32.462 17.709 -1.575 1.00 34.75 N
+ATOM 1011 CA ASP A 133 33.548 17.362 -0.645 1.00 28.46 C
+ATOM 1012 C ASP A 133 33.453 15.859 -0.353 1.00 28.01 C
+ATOM 1013 O ASP A 133 34.275 15.315 0.376 1.00 26.53 O
+ATOM 1014 CB ASP A 133 33.597 18.222 0.605 1.00 31.74 C
+ATOM 1015 CG ASP A 133 32.466 17.941 1.590 1.00 32.07 C
+ATOM 1016 OD1 ASP A 133 31.410 17.478 1.113 1.00 32.00 O
+ATOM 1017 OD2 ASP A 133 32.636 18.199 2.795 1.00 31.53 O
+ATOM 1018 N GLY A 134 32.473 15.226 -0.951 1.00 27.96 N
+ATOM 1019 CA GLY A 134 32.203 13.799 -0.846 1.00 29.38 C
+ATOM 1020 C GLY A 134 31.418 13.385 0.396 1.00 29.34 C
+ATOM 1021 O GLY A 134 31.260 12.176 0.617 1.00 31.75 O
+ATOM 1022 N GLN A 135 30.955 14.351 1.155 1.00 29.92 N
+ATOM 1023 CA GLN A 135 30.185 14.092 2.384 1.00 28.61 C
+ATOM 1024 C GLN A 135 28.912 14.918 2.382 1.00 26.53 C
+ATOM 1025 O GLN A 135 28.816 15.812 1.536 1.00 25.59 O
+ATOM 1026 CB GLN A 135 30.980 14.519 3.624 1.00 29.34 C
+ATOM 1027 CG GLN A 135 32.233 13.695 3.786 1.00 35.92 C
+ATOM 1028 CD GLN A 135 33.166 14.341 4.781 1.00 40.73 C
+ATOM 1029 OE1 GLN A 135 33.369 15.549 4.744 1.00 43.44 O
+ATOM 1030 NE2 GLN A 135 33.703 13.493 5.652 1.00 38.16 N
+ATOM 1031 N VAL A 136 27.995 14.620 3.290 1.00 27.00 N
+ATOM 1032 CA VAL A 136 26.768 15.445 3.308 1.00 26.02 C
+ATOM 1033 C VAL A 136 26.772 16.226 4.622 1.00 27.90 C
+ATOM 1034 O VAL A 136 26.897 15.634 5.704 1.00 25.44 O
+ATOM 1035 CB VAL A 136 25.479 14.693 2.989 1.00 27.97 C
+ATOM 1036 CG1 VAL A 136 25.705 13.495 2.076 1.00 30.03 C
+ATOM 1037 CG2 VAL A 136 24.669 14.349 4.216 1.00 32.46 C
+ATOM 1038 N ASN A 137 26.663 17.529 4.443 1.00 25.75 N
+ATOM 1039 CA ASN A 137 26.632 18.420 5.637 1.00 26.18 C
+ATOM 1040 C ASN A 137 25.155 18.560 5.973 1.00 22.55 C
+ATOM 1041 O ASN A 137 24.331 18.016 5.227 1.00 19.93 O
+ATOM 1042 CB ASN A 137 27.409 19.699 5.411 1.00 28.53 C
+ATOM 1043 CG ASN A 137 26.779 20.659 4.433 1.00 26.88 C
+ATOM 1044 OD1 ASN A 137 27.400 21.702 4.129 1.00 35.85 O
+ATOM 1045 ND2 ASN A 137 25.584 20.378 3.952 1.00 26.83 N
+ATOM 1046 N TYR A 138 24.850 19.270 7.048 1.00 24.78 N
+ATOM 1047 CA TYR A 138 23.454 19.448 7.469 1.00 23.50 C
+ATOM 1048 C TYR A 138 22.606 20.150 6.436 1.00 20.23 C
+ATOM 1049 O TYR A 138 21.456 19.754 6.155 1.00 20.32 O
+ATOM 1050 CB TYR A 138 23.390 20.117 8.873 1.00 28.35 C
+ATOM 1051 CG TYR A 138 21.944 20.343 9.283 1.00 27.38 C
+ATOM 1052 CD1 TYR A 138 21.108 19.250 9.542 1.00 26.39 C
+ATOM 1053 CD2 TYR A 138 21.414 21.628 9.398 1.00 27.44 C
+ATOM 1054 CE1 TYR A 138 19.776 19.426 9.906 1.00 31.51 C
+ATOM 1055 CE2 TYR A 138 20.077 21.809 9.751 1.00 28.63 C
+ATOM 1056 CZ TYR A 138 19.268 20.721 10.010 1.00 28.67 C
+ATOM 1057 OH TYR A 138 17.971 20.946 10.369 1.00 32.79 O
+ATOM 1058 N GLU A 139 23.178 21.224 5.879 1.00 22.97 N
+ATOM 1059 CA GLU A 139 22.463 21.984 4.853 1.00 24.26 C
+ATOM 1060 C GLU A 139 22.033 21.063 3.718 1.00 22.58 C
+ATOM 1061 O GLU A 139 20.863 21.061 3.315 1.00 22.14 O
+ATOM 1062 CB GLU A 139 23.281 23.145 4.276 1.00 27.79 C
+ATOM 1063 CG GLU A 139 22.625 23.737 3.029 1.00 35.74 C
+ATOM 1064 CD GLU A 139 23.085 25.080 2.549 1.00 38.18 C
+ATOM 1065 OE1 GLU A 139 24.243 25.347 2.914 1.00 38.14 O
+ATOM 1066 OE2 GLU A 139 22.347 25.771 1.862 1.00 38.80 O
+ATOM 1067 N GLU A 140 22.977 20.280 3.211 1.00 24.44 N
+ATOM 1068 CA GLU A 140 22.708 19.329 2.111 1.00 21.16 C
+ATOM 1069 C GLU A 140 21.702 18.264 2.524 1.00 22.90 C
+ATOM 1070 O GLU A 140 20.886 17.783 1.722 1.00 21.73 O
+ATOM 1071 CB GLU A 140 24.006 18.672 1.650 1.00 25.54 C
+ATOM 1072 CG GLU A 140 25.053 19.500 0.918 1.00 27.23 C
+ATOM 1073 CD GLU A 140 26.457 19.013 0.996 1.00 27.89 C
+ATOM 1074 OE1 GLU A 140 26.825 18.170 1.799 1.00 26.44 O
+ATOM 1075 OE2 GLU A 140 27.259 19.519 0.179 1.00 24.17 O
+ATOM 1076 N PHE A 141 21.754 17.901 3.800 1.00 24.94 N
+ATOM 1077 CA PHE A 141 20.845 16.890 4.380 1.00 23.65 C
+ATOM 1078 C PHE A 141 19.413 17.413 4.405 1.00 25.48 C
+ATOM 1079 O PHE A 141 18.481 16.674 4.057 1.00 26.26 O
+ATOM 1080 CB PHE A 141 21.309 16.408 5.752 1.00 25.31 C
+ATOM 1081 CG PHE A 141 20.487 15.368 6.444 1.00 24.55 C
+ATOM 1082 CD1 PHE A 141 20.674 14.013 6.172 1.00 26.37 C
+ATOM 1083 CD2 PHE A 141 19.532 15.738 7.399 1.00 27.96 C
+ATOM 1084 CE1 PHE A 141 19.910 13.040 6.824 1.00 25.57 C
+ATOM 1085 CE2 PHE A 141 18.776 14.786 8.061 1.00 27.08 C
+ATOM 1086 CZ PHE A 141 18.944 13.427 7.770 1.00 27.38 C
+ATOM 1087 N VAL A 142 19.253 18.663 4.828 1.00 27.54 N
+ATOM 1088 CA VAL A 142 17.874 19.223 4.871 1.00 32.91 C
+ATOM 1089 C VAL A 142 17.330 19.322 3.447 1.00 33.99 C
+ATOM 1090 O VAL A 142 16.149 19.034 3.166 1.00 32.31 O
+ATOM 1091 CB VAL A 142 17.844 20.506 5.707 1.00 35.90 C
+ATOM 1092 CG1 VAL A 142 18.725 20.418 6.951 1.00 37.48 C
+ATOM 1093 CG2 VAL A 142 18.157 21.770 4.928 1.00 37.47 C
+ATOM 1094 N GLN A 143 18.207 19.695 2.529 1.00 39.08 N
+ATOM 1095 CA GLN A 143 17.788 19.809 1.115 1.00 44.99 C
+ATOM 1096 C GLN A 143 17.223 18.466 0.642 1.00 46.83 C
+ATOM 1097 O GLN A 143 16.179 18.449 -0.027 1.00 47.28 O
+ATOM 1098 CB GLN A 143 18.886 20.301 0.179 1.00 48.44 C
+ATOM 1099 CG GLN A 143 19.513 21.602 0.640 1.00 53.90 C
+ATOM 1100 CD GLN A 143 19.498 22.650 -0.448 1.00 56.61 C
+ATOM 1101 OE1 GLN A 143 18.632 22.666 -1.319 1.00 58.44 O
+ATOM 1102 NE2 GLN A 143 20.479 23.551 -0.371 1.00 60.07 N
+ATOM 1103 N MET A 144 17.914 17.395 0.988 1.00 48.93 N
+ATOM 1104 CA MET A 144 17.507 16.036 0.595 1.00 51.20 C
+ATOM 1105 C MET A 144 16.268 15.586 1.366 1.00 52.52 C
+ATOM 1106 O MET A 144 15.403 14.875 0.826 1.00 51.30 O
+ATOM 1107 CB MET A 144 18.697 15.101 0.717 1.00 52.48 C
+ATOM 1108 CG MET A 144 18.692 13.996 -0.294 1.00 56.97 C
+ATOM 1109 SD MET A 144 18.478 14.621 -1.996 1.00 60.64 S
+ATOM 1110 CE MET A 144 19.621 16.005 -2.023 1.00 58.95 C
+ATOM 1111 N MET A 145 16.188 16.019 2.608 1.00 53.95 N
+ATOM 1112 CA MET A 145 15.081 15.705 3.519 1.00 56.65 C
+ATOM 1113 C MET A 145 13.765 16.338 3.076 1.00 59.15 C
+ATOM 1114 O MET A 145 12.816 15.644 2.680 1.00 60.32 O
+ATOM 1115 CB MET A 145 15.452 16.115 4.943 1.00 55.72 C
+ATOM 1116 CG MET A 145 15.940 14.930 5.739 1.00 57.44 C
+ATOM 1117 SD MET A 145 15.881 13.459 4.657 1.00 58.23 S
+ATOM 1118 CE MET A 145 17.490 12.736 4.995 1.00 58.02 C
+ATOM 1119 N THR A 146 13.727 17.651 3.166 1.00 62.18 N
+ATOM 1120 CA THR A 146 12.558 18.451 2.797 1.00 65.34 C
+ATOM 1121 C THR A 146 12.199 18.268 1.329 1.00 67.12 C
+ATOM 1122 O THR A 146 11.073 17.854 1.003 1.00 68.37 O
+ATOM 1123 CB THR A 146 12.781 19.972 3.163 1.00 66.92 C
+ATOM 1124 OG1 THR A 146 13.796 20.484 2.242 1.00 68.17 O
+ATOM 1125 CG2 THR A 146 13.179 20.186 4.629 1.00 67.78 C
+END
diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt
index f7864993746b1b5963af00133fa7a7cbbe870511..9fe3e144983a3f72791a1673eab5415579b4bfa3 100644
--- a/scripts/CMakeLists.txt
+++ b/scripts/CMakeLists.txt
@@ -1,5 +1,6 @@
-set(SUBST_DICT BUILD_TYPE=${CMAKE_BUILD_TYPE} PYTHON_BINARY=${PYTHON_BINARY}
-PYTHON_VERSION=${PYTHON_VERSION} LIBDIR=${LIB_DIR} LIBEXEC_PATH=${LIBEXEC_PATH})
+set(SUBST_DICT BUILD_TYPE=${CMAKE_BUILD_TYPE} Python_EXECUTABLE=${Python_EXECUTABLE}
+Python_VERSION=${Python_VERSION} LIBDIR=${LIB_DIR} LIBEXEC_PATH=${LIBEXEC_PATH}
+PYTHON_MODULE_PATH=${PYTHON_MODULE_PATH})
message("${BUILD_TYPE}")
add_custom_target(ost_scripts ALL)
@@ -30,11 +31,11 @@ if (NOT ENABLE_STATIC)
endif()
script(NAME ost_startup.py INPUT ost_startup.py.in SUBSTITUTE ${SUBST_DICT}
- TARGET ost_scripts OUTPUT_DIR "${LIB_DIR}/python${PYTHON_VERSION}/site-packages/ost" )
+ TARGET ost_scripts OUTPUT_DIR "${LIB_DIR}/${PYTHON_MODULE_PATH}/ost" )
set(INIT_SCRIPTS
)
- set(SPD "${LIB_DIR}/python${PYTHON_VERSION}/site-packages/ost")
+ set(SPD "${LIB_DIR}/${PYTHON_MODULE_PATH}/ost")
if (ENABLE_GUI)
list(APPEND INIT_SCRIPTS dng_startup.py)
endif()
diff --git a/scripts/bump-version.py b/scripts/bump-version.py
index 25873539b389ad80b481086c7f23e50751e637ce..8e28ebad174e442d5c7bab79c4fc344cb63fa2d8 100755
--- a/scripts/bump-version.py
+++ b/scripts/bump-version.py
@@ -42,6 +42,6 @@ lines = open(vfile).readlines()
for i, line in enumerate(lines):
if line.startswith("From: registry.scicore.unibas.ch/schwede/openstructure:"):
lines[i] = 'From: registry.scicore.unibas.ch/schwede/openstructure:'+\
- '%s' % version_string
+ '%s\n' % version_string
break
open(vfile, "w").writelines(lines)
diff --git a/scripts/ost-nightly-build.sh b/scripts/ost-nightly-build.sh
index 6f6cbddfe935c30af3beb5c1bfb13ead342c31bf..653b9142af8b80edae303a44c7f3de7d9147d808 100644
--- a/scripts/ost-nightly-build.sh
+++ b/scripts/ost-nightly-build.sh
@@ -138,7 +138,7 @@ configopts = " -DOPTIMIZE=1 -DCOMPILE_TMTOOLS=1 -DENABLE_GFX=OFF -DENABLE_GUI=OF
configopts += " -DCOMPOUND_LIB=/scicore/home/schwede/GROUP/OpenStructure/ChemLib/1.6/compounds.chemlib"
-configopts += " -DPYTHON_ROOT=\$EBROOTPYTHON -DEIGEN3_INCLUDE_DIR=\$EBROOTEIGEN -DFFTW_LIBRARY=\$EBROOTFFTW/lib/libfftw3f.a -DFFTW_INCLUDE_DIR=\$EBROOTFFTW/include -DBOOST_ROOT=\$EBROOTBOOST -DQT_QMAKE_EXECUTABLE=\$EBROOTQT/bin/qmake -DBoost_USE_MULTITHREADED=OFF"
+configopts += " -DPython_ROOT_DIR=\$EBROOTPYTHON -DEIGEN3_INCLUDE_DIR=\$EBROOTEIGEN -DFFTW_LIBRARY=\$EBROOTFFTW/lib/libfftw3f.a -DFFTW_INCLUDE_DIR=\$EBROOTFFTW/include -DBOOST_ROOT=\$EBROOTBOOST -DQT_QMAKE_EXECUTABLE=\$EBROOTQT/bin/qmake -DBoost_USE_MULTITHREADED=OFF"
configopts += " -DENABLE_MM=1 -DOPEN_MM_LIBRARY=\$EBROOTOPENMM/lib/libOpenMM.so -DOPEN_MM_PLUGIN_DIR=\$EBROOTOPENMM/lib/plugins -DOPEN_MM_INCLUDE_DIR=\$EBROOTOPENMM/include"
diff --git a/scripts/ost.in b/scripts/ost.in
index ee1f600a6c5ece646530c20ed434b7f7d2a4392f..b85886a39356514615d557e9533906deafa5b62f 100755
--- a/scripts/ost.in
+++ b/scripts/ost.in
@@ -47,7 +47,7 @@ if test -e "${OST_SCRIPT}" ; then
fi
done
IFS="#"
- $pyexec -c "exec(open('$DNG_ROOT/@LIBDIR@/python@PYTHON_VERSION@/site-packages/ost/ost_startup.py').read())" "${OST_SCRIPT}" $opts
+ $pyexec -c "exec(open('$DNG_ROOT/@LIBDIR@/@PYTHON_MODULE_PATH@/ost/ost_startup.py').read())" "${OST_SCRIPT}" $opts
RC=$?
else
opts=""
@@ -59,7 +59,7 @@ else
fi
done
IFS="#"
- $pyexec $interactive -c "exec(open('$DNG_ROOT/@LIBDIR@/python@PYTHON_VERSION@/site-packages/ost/ost_startup.py').read())" $opts
+ $pyexec $interactive -c "exec(open('$DNG_ROOT/@LIBDIR@/@PYTHON_MODULE_PATH@/ost/ost_startup.py').read())" $opts
RC=$?
fi
IFS=$OLDIFS
diff --git a/scripts/ost_config.in b/scripts/ost_config.in
index b3e253c5c5e24fe424851d9ab7a5e68cc73237d4..d0ba65da0123a8581c7cfd59ca81e12bca673534 100644
--- a/scripts/ost_config.in
+++ b/scripts/ost_config.in
@@ -24,7 +24,7 @@
export DNG_ROOT=`cd "$BIN_DIR/..";pwd`
export DNG_BINDIR="$DNG_ROOT/bin"
export DNG_LIBDIR="$DNG_ROOT/@LIBDIR@"
-export DNG_INITDIR="$DNG_LIBDIR/python@PYTHON_VERSION@/site-packages/ost/"
+export DNG_INITDIR="$DNG_LIBDIR/@PYTHON_MODULE_PATH@/ost/"
export PATH="$DNG_BINDIR:${PATH}"
export DYLD_FRAMEWORK_PATH="$DNG_LIBDIR:${DYLD_FRAMEWORK_PATH}"
@@ -37,7 +37,7 @@ export LD_LIBRARY_PATH="$DNG_LIBDIR:${LD_LIBRARY_PATH}"
# retrieve absolute path to python executable
-pyexec="@PYTHON_BINARY@"
+pyexec="@Python_EXECUTABLE@"
if [ ! -x "$pyexec" ]; then
echo "Error: Python executable '$pyexec' not found!"
diff --git a/singularity/Singularity b/singularity/Singularity
index 9aa5176634186bfea200cc4fb2efaa60b3700ad2..c36ec32d9f843842586c5415375a47a6d4118a21 100644
--- a/singularity/Singularity
+++ b/singularity/Singularity
@@ -1,5 +1,5 @@
BootStrap: docker
-From: registry.scicore.unibas.ch/schwede/openstructure:2.1.0-bionic
+From: registry.scicore.unibas.ch/schwede/openstructure:2.2.0-focal
%post
##############################################################################
# POST
@@ -54,7 +54,7 @@ cat > $JUPYTER_PATH/kernels/ost-kernel/kernel.json <<EOF
"-m", "ipykernel",
"-f", "{connection_file}",
"--InteractiveShellApp.exec_PYTHONSTARTUP=False",
- "--InteractiveShellApp.exec_files=['/usr/local/lib64/python3.6/site-packages/ost/ost_startup.py']"
+ "--InteractiveShellApp.exec_files=['/usr/local/lib64/python3.8/site-packages/ost/ost_startup.py']"
],
"env": {
}
@@ -176,7 +176,7 @@ goes to CWD. Thus this sould work as expected out of the box.
# NOTEBOOK ENV
##############################################################################
export DNG_ROOT=$OST_ROOT
-export DNG_INITDIR=${DNG_ROOT}/lib64/python3.6/site-packages/ost
+export DNG_INITDIR=${DNG_ROOT}/lib64/python3.8/site-packages/ost
%apprun IPython