diff --git a/database/scoring/weights/hrf_gbm.wts b/database/scoring/weights/hrf_gbm.wts new file mode 100644 index 00000000000..1702da6f7ff --- /dev/null +++ b/database/scoring/weights/hrf_gbm.wts @@ -0,0 +1 @@ +hrf_gbm 9.0 diff --git a/source/src/basic/options/options_rosetta.py b/source/src/basic/options/options_rosetta.py index 6a11697e848..e24fd1f3990 100755 --- a/source/src/basic/options/options_rosetta.py +++ b/source/src/basic/options/options_rosetta.py @@ -1533,6 +1533,7 @@ Option( 'covalent_labeling_input', 'File', desc='Input covalent labeling data in the form of neighbor counts'), Option( 'hrf_dynamics_input', 'File', desc='Input covalent labeling data in the form of protection factors for FA'), + Option( 'hrf_gbm_input', 'File', desc='File that contains expected residue neighbor counts used for hrf_gbm scoring'), Option( 'covalent_labeling_fa_input', 'File', desc='Input covalent labeling data in the form of neighbor counts for FA'), Option( 'depc_ms_input', 'File', desc='Input DEPC covalent labeling MS data in the form of His/Lys/Ser/Thr/Tyr residue numbers and labeling status of labeled (L) or unlabeled (U)'), Option( 'elec_min_dis', 'Real', desc='changes the minimum distance cut-off for hack-elec energy', default='1.6'), diff --git a/source/src/core.4.src.settings b/source/src/core.4.src.settings index 330e5336a54..760364ae5da 100644 --- a/source/src/core.4.src.settings +++ b/source/src/core.4.src.settings @@ -111,6 +111,7 @@ sources = { "GenBornEnergy", "GenericBondedEnergy", "HRFDynamicsEnergy", + "HRF_GBM_Energy", "HRF_MSLabelingEnergy", "CCS_IMMSEnergy", "MultipoleElecEnergy", diff --git a/source/src/core/energy_methods/HRF_GBM_Energy.cc b/source/src/core/energy_methods/HRF_GBM_Energy.cc new file mode 100644 index 00000000000..259b0ba0cbd --- /dev/null +++ b/source/src/core/energy_methods/HRF_GBM_Energy.cc @@ -0,0 +1,154 @@ +// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*- +// vi: set ts=2 noet: +// +// (c) Copyright Rosetta Commons Member Institutions. +// (c) This file is part of the Rosetta software suite and is made available under license. +// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons. +// (c) For more information, see http://www.rosettacommons.org. Questions about this can be +// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu. + +/// @file core/energy_methods/HRF_GBM_Energy.cc +/// @brief Score term assesses neighbor count agreement between decoy and expected value generated from external lightGBM model. Model uses experimental HRF data as input feature. Detailed in manuscript published in 2025. +/// @author Elijah Day (ehday@ucla.edu) + +#include +#include +#include +#include +#include +#include +#include + + +#include +#include +#include + +#include // AUTO IWYU For OptionKeys, + +namespace core { +namespace energy_methods { + + +/// @details Returns fresh instance of the HRF_GBM_Energy class. +core::scoring::methods::EnergyMethodOP +HRF_GBM_EnergyCreator::create_energy_method( + core::scoring::methods::EnergyMethodOptions const & options +) const { + return utility::pointer::make_shared< HRF_GBM_Energy >( options ); +} + +core::scoring::ScoreTypes +HRF_GBM_EnergyCreator::score_types_for_method() const { + using namespace core::scoring; + ScoreTypes sts; + sts.push_back(hrf_gbm); + return sts; +} + +void +HRF_GBM_Energy::setup_for_scoring( + pose::Pose & pose, core::scoring::ScoreFunction const & +) const { + pose.update_residue_neighbors(); + +} + +// constructor +HRF_GBM_Energy::HRF_GBM_Energy( core::scoring::methods::EnergyMethodOptions const & options ) : + parent( utility::pointer::make_shared< HRF_GBM_EnergyCreator >() ), + hrf_gbm_input_file_( options.hrf_gbm_input() ) +{ + init_from_file(); +} + +/// clone +core::scoring::methods::EnergyMethodOP +HRF_GBM_Energy::clone() const { + return utility::pointer::make_shared< HRF_GBM_Energy >( *this ); +} + +///////////////////////////////////////////////////////////////////////////// +// scoring +///////////////////////////////////////////////////////////////////////////// + +void +HRF_GBM_Energy::residue_energy( + core::conformation::Residue const & residue, + core::pose::Pose const & pose, + core::scoring::EnergyMap & emap +) const { + + core::Size const number_residues (pose.total_residue()); + core::Real pose_neighbor_count (0.0); + core::Real nc_from_file (0.0); + core::Real distance (0.0); + core::Real angle (0.0); + + + for ( core::Size j=1; j <= input_nc_.size(); j++ ) { + if ( input_nc_[j].first == residue.seqpos() ) { + nc_from_file = input_nc_[j].second; // Predicted neighbor count values were obtained from the external lightGBM model described in the Day 2025 manuscript. Briefly, the model takes in sequence derived features (PSSM profile, predicted SSE, etc.) and experimental mass spec data to generated an expected neighbor count for the residue. Those neighbor counts are passed as an input for the hrf_gbm score term. + std::string target_atom ("CB"); + if ( residue.type().name1() == 'G' ) { + target_atom = "1HA"; + } + for ( core::Size res_count_neighbor = 1; res_count_neighbor <= number_residues; res_count_neighbor++ ) { + if ( residue.seqpos() != pose.residue(res_count_neighbor).seqpos() ) { + std::string neighbor_atom ("CB"); + if ( pose.residue(res_count_neighbor).type().name1() == 'G' ) { + neighbor_atom = "1HA"; + } + distance = residue.xyz("CA").distance(pose.residue(res_count_neighbor).xyz(neighbor_atom)); + numeric::xyzVector norm_CA_target_vector = (residue.xyz(target_atom) - residue.xyz("CA")).normalize()/(residue.xyz(target_atom).distance(residue.xyz("CA"))); + numeric::xyzVector norm_neighbor_vector = (pose.residue(res_count_neighbor).xyz(neighbor_atom)-residue.xyz("CA"))/(pose.residue(res_count_neighbor).xyz(neighbor_atom).distance(residue.xyz("CA"))); + angle = std::acos(norm_CA_target_vector.dot(norm_neighbor_vector)); + pose_neighbor_count += 1.0/(1.0 + std::exp(1.0*(distance-9.0)))*1.0/(1.0 + std::exp(numeric::NumericTraits< float >::pi()*2.0*(angle-numeric::NumericTraits< float >::pi()/2.0))); + } + } + emap[ core::scoring::hrf_gbm] += -1.0/(1.0 + std::exp(2.9*(std::abs(pose_neighbor_count - nc_from_file)-2.1))); //2.9 and 2.1 were optimized in the Day 2025 manuscript + } + } +} + +void +HRF_GBM_Energy::indicate_required_context_graphs( utility::vector1< bool > & context_graphs_required ) const +{ + context_graphs_required[ core::scoring::twelve_A_neighbor_graph ] = false; +} + + +core::Size +HRF_GBM_Energy::version() const +{ + return 1; +} + +void HRF_GBM_Energy::init_from_file() { + using namespace basic::options; + using namespace basic::options::OptionKeys; + + utility::io::izstream input(hrf_gbm_input_file_); + if ( !input.good() ) { + std::string const msg( "Error opening file: " + hrf_gbm_input_file_ ); + utility_exit_with_message( msg ); + } + + std::string line; + + while ( getline(input,line) ) { + if ( line.substr(0,1) == "#" ) continue; + std::istringstream ss(line); + core::Size resi; + core::Real nc; + + ss >> resi >> nc; + + runtime_assert_string_msg( !(ss.fail() || ss.bad()), "Error in HRF_GBM_Energy::init_from_file(): Could not parse line \"" + line + "\"." ); + input_nc_.push_back( std::pair< core::Size, core::Real >(resi, nc) ); + } + +} + +} // scoring +} // core diff --git a/source/src/core/energy_methods/HRF_GBM_Energy.fwd.hh b/source/src/core/energy_methods/HRF_GBM_Energy.fwd.hh new file mode 100644 index 00000000000..15943624d48 --- /dev/null +++ b/source/src/core/energy_methods/HRF_GBM_Energy.fwd.hh @@ -0,0 +1,32 @@ +// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*- +// vi: set ts=2 noet: +// +// (c) Copyright Rosetta Commons Member Institutions. +// (c) This file is part of the Rosetta software suite and is made available under license. +// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons. +// (c) For more information, see http://www.rosettacommons.org. Questions about this can be +// (c) addressed to University of Washington CoMotion, email: license@uw.edu. + +/// @file core/energy_methods/HRF_GBM_Energy.hh +/// @brief Score term using predicted neighbor counts from experimentally derived HRF-MS data +/// @author Elijah Day (ehday@ucla.edu) + + +#ifndef INCLUDED_core_energy_methods_HRF_GBM_Energy_fwd_hh +#define INCLUDED_core_energy_methods_HRF_GBM_Energy_fwd_hh + +// Unit Headers + +// Package headers + +// Project headers + +// Utility headers + + +namespace core { +namespace energy_methods { +class HRF_GBM_Energy; +} +} +#endif // INCLUDED_core_energy_methods_HRF_GBM_Energy_fwd_hh diff --git a/source/src/core/energy_methods/HRF_GBM_Energy.hh b/source/src/core/energy_methods/HRF_GBM_Energy.hh new file mode 100644 index 00000000000..033ac92be05 --- /dev/null +++ b/source/src/core/energy_methods/HRF_GBM_Energy.hh @@ -0,0 +1,79 @@ +// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*- +// vi: set ts=2 noet: +// +// (c) Copyright Rosetta Commons Member Institutions. +// (c) This file is part of the Rosetta software suite and is made available under license. +// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons. +// (c) For more information, see http://www.rosettacommons.org. Questions about this can be +// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu. + +/// @file core/energy_methods/HRF_GBM_Energy.hh +/// @brief Energy term used for scoring HRF_GBM_Energy +/// @author Elijah Day (ehday@ucla.edu) + +#ifndef INCLUDED_core_energy_methods_HRF_GBM_Energy_hh +#define INCLUDED_core_energy_methods_HRF_GBM_Energy_hh + +#include +#include +#include +#include + +#include // AUTO IWYU For EnergyMethodOptions + + +namespace core { +namespace energy_methods { + + + +class HRF_GBM_Energy : public core::scoring::methods::ContextDependentOneBodyEnergy { +public: + + typedef core::scoring::methods::ContextDependentOneBodyEnergy parent; + HRF_GBM_Energy( core::scoring::methods::EnergyMethodOptions const & options ); + + /// clone + core::scoring::methods::EnergyMethodOP + clone() const override; + + ///////////////////////////////////////////////////////////////////////////// + // scoring + ///////////////////////////////////////////////////////////////////////////// + + void + residue_energy( + conformation::Residue const & rsd, + pose::Pose const & pose, + core::scoring::EnergyMap & emap + ) const override; + + void + setup_for_scoring( + pose::Pose & pose, core::scoring::ScoreFunction const & + ) const override; + + void + finalize_total_energy( + pose::Pose &, + core::scoring::ScoreFunction const &, + core::scoring::EnergyMap & + ) const override {} + + core::Size version() const override; + + void + indicate_required_context_graphs( + utility::vector1< bool > & /*context_graphs_required*/ + ) const override; + +private: + std::string hrf_gbm_input_file_; + void init_from_file(); + utility::vector1< std::pair< core::Size, core::Real > > input_nc_; +}; + +} +} + +#endif // INCLUDED_core_energy_methods_HRF_GBM_Energy_hh diff --git a/source/src/core/energy_methods/HRF_GBM_EnergyCreator.hh b/source/src/core/energy_methods/HRF_GBM_EnergyCreator.hh new file mode 100644 index 00000000000..10ac2af66df --- /dev/null +++ b/source/src/core/energy_methods/HRF_GBM_EnergyCreator.hh @@ -0,0 +1,42 @@ +// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*- +// vi: set ts=2 noet: +// +// (c) Copyright Rosetta Commons Member Institutions. +// (c) This file is part of the Rosetta software suite and is made available under license. +// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons. +// (c) For more information, see http://www.rosettacommons.org. Questions about this can be +// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu. + +/// @file src/core/energy_methods/HRF_GBM_EnergyCreator.hh +/// @brief Declaration of class that connects HRF_GBM_Energy with the ScoringManager +/// @author Elijah Day (ehday@ucla.edu) + +#ifndef INCLUDED_core_energy_methods_HRF_GBM_EnergyCreator_hh +#define INCLUDED_core_energy_methods_HRF_GBM_EnergyCreator_hh + +#include + +namespace core { +namespace energy_methods { + + +class HRF_GBM_EnergyCreator : public core::scoring::methods::EnergyMethodCreator +{ +public: + /// @brief Instantiate a new HRF_GBM_Energy + core::scoring::methods::EnergyMethodOP + create_energy_method( + core::scoring::methods::EnergyMethodOptions const & + ) const override; + + /// @brief Return the set of score types claimed by the EnergyMethod + /// this EnergyMethodCreator creates in its create_energy_method() function + core::scoring::ScoreTypes + score_types_for_method() const override; + +}; + +} +} + +#endif // INCLUDED_core_energy_methods_HRF_GBM_EnergyCreator_hh diff --git a/source/src/core/init/init.cc b/source/src/core/init/init.cc index b351237fdbf..c117dd6c76c 100644 --- a/source/src/core/init/init.cc +++ b/source/src/core/init/init.cc @@ -86,6 +86,7 @@ #include #include #include +#include #include #include #include @@ -487,6 +488,7 @@ static EnergyMethodRegistrator< energy_methods::CovalentLabelingEnergyCreator> C static EnergyMethodRegistrator< energy_methods::CovalentLabelingFAEnergyCreator> CovalentLabelingFAEnergyCreator_registrator; static EnergyMethodRegistrator< energy_methods::DEPC_MS_EnergyCreator > DEPC_MS_EnergyCreator_registrator; static EnergyMethodRegistrator< energy_methods::HRFDynamicsEnergyCreator > HRFDynamicsEnergyCreator_registrator; +static EnergyMethodRegistrator< energy_methods::HRF_GBM_EnergyCreator > HRF_GBM_EnergyCreator_registrator; static EnergyMethodRegistrator< energy_methods::HRF_MSLabelingEnergyCreator > HRF_MSLabelingEnergyCreator_registrator; static EnergyMethodRegistrator< energy_methods::CCS_IMMSEnergyCreator > CCS_IMMSEnergyCreator_registrator; static EnergyMethodRegistrator< energy_methods::CCS_IMMSComplexEnergyCreator > CCS_IMMSComplexEnergyCreator_registrator; diff --git a/source/src/core/scoring/ScoreType.hh b/source/src/core/scoring/ScoreType.hh index 707eb5f7e7c..48fe34e948c 100644 --- a/source/src/core/scoring/ScoreType.hh +++ b/source/src/core/scoring/ScoreType.hh @@ -477,6 +477,7 @@ enum ScoreType { covalent_labeling_fa, //FA form of covalent labeling hrf_ms_labeling, hrf_dynamics, + hrf_gbm, ccs_imms, ccs_imms_complex, ccs_imms_cryoem, diff --git a/source/src/core/scoring/ScoreTypeManager.cc b/source/src/core/scoring/ScoreTypeManager.cc index c2754552682..f4cff438fd2 100644 --- a/source/src/core/scoring/ScoreTypeManager.cc +++ b/source/src/core/scoring/ScoreTypeManager.cc @@ -337,6 +337,7 @@ ScoreTypeManager::setup_score_type_names() name2score_type_[ "covalent_labeling_fa" ] = covalent_labeling_fa; name2score_type_[ "hrf_ms_labeling" ] = hrf_ms_labeling; name2score_type_[ "hrf_dynamics" ] = hrf_dynamics; + name2score_type_[" hrf_gbm" ] = hrf_gbm; name2score_type_[ "ccs_imms" ] = ccs_imms; name2score_type_[ "ccs_imms_complex" ] = ccs_imms_complex; name2score_type_[ "ccs_imms_cryoem" ] = ccs_imms_cryoem; diff --git a/source/src/core/scoring/methods/EnergyMethodOptions.cc b/source/src/core/scoring/methods/EnergyMethodOptions.cc index f4dad1bc75c..57b16b55622 100644 --- a/source/src/core/scoring/methods/EnergyMethodOptions.cc +++ b/source/src/core/scoring/methods/EnergyMethodOptions.cc @@ -89,6 +89,7 @@ EnergyMethodOptions::EnergyMethodOptions( utility::options::OptionCollection con covalent_labeling_input_( "" ), covalent_labeling_fa_input_( "" ), hrf_dynamics_input_( "" ), + hrf_gbm_input_( "" ), depc_ms_input_( "" ), exclude_protein_protein_fa_elec_(false), // rosetta++ defaulted to true! exclude_RNA_RNA_fa_elec_(false), @@ -230,6 +231,7 @@ EnergyMethodOptions::operator = (EnergyMethodOptions const & src) { covalent_labeling_input_ = src.covalent_labeling_input_; covalent_labeling_fa_input_ = src.covalent_labeling_fa_input_; hrf_dynamics_input_ = src.hrf_dynamics_input_; + hrf_gbm_input_ = src.hrf_gbm_input_; depc_ms_input_ = src.depc_ms_input_; exclude_protein_protein_fa_elec_ = src.exclude_protein_protein_fa_elec_; exclude_RNA_RNA_fa_elec_ = src.exclude_RNA_RNA_fa_elec_; @@ -363,6 +365,7 @@ void EnergyMethodOptions::initialize_from_options( utility::options::OptionColle covalent_labeling_input_ = ( options[ basic::options::OptionKeys::score::covalent_labeling_input ].user() ? std::string(options[ basic::options::OptionKeys::score::covalent_labeling_input ]()) : std::string("") ); covalent_labeling_fa_input_ = ( options[ basic::options::OptionKeys::score::covalent_labeling_fa_input ].user() ? std::string(options[ basic::options::OptionKeys::score::covalent_labeling_fa_input ]()) : std::string("") ); hrf_dynamics_input_ = ( options[ basic::options::OptionKeys::score::hrf_dynamics_input ].user() ? std::string(options[ basic::options::OptionKeys::score::hrf_dynamics_input ]()) : std::string("") ); + hrf_gbm_input_ = ( options[ basic::options::OptionKeys::score::hrf_gbm_input ].user() ? std::string(options[ basic::options::OptionKeys::score::hrf_gbm_input ]()) : std::string("") ); depc_ms_input_ = ( options [ basic::options::OptionKeys::score::depc_ms_input ].user() ? std::string(options[ basic::options::OptionKeys::score::depc_ms_input ]()) : std::string("") ); elec_max_dis_ = options[basic::options::OptionKeys::score::elec_max_dis ](); elec_min_dis_ = options[basic::options::OptionKeys::score::elec_min_dis ](); @@ -516,6 +519,7 @@ EnergyMethodOptions::list_options_read( utility::options::OptionKeyList & read_o + basic::options::OptionKeys::score::grpelec_fade_param2 + basic::options::OptionKeys::score::grpelec_fade_type + basic::options::OptionKeys::score::hrf_dynamics_input + + basic::options::OptionKeys::score::hrf_gbm_input + basic::options::OptionKeys::score::include_intra_res_protein + basic::options::OptionKeys::score::mhc_epitope_setup_file + basic::options::OptionKeys::score::netcharge_setup_file @@ -660,6 +664,16 @@ EnergyMethodOptions::hrf_dynamics_input( std::string const & setting ) { hrf_dynamics_input_ = setting; } +std::string +EnergyMethodOptions::hrf_gbm_input() const { + return hrf_gbm_input_; +} + +void +EnergyMethodOptions::hrf_gbm_input( std::string const & setting ) { + hrf_gbm_input_ = setting; +} + std::string EnergyMethodOptions::depc_ms_input() const { return depc_ms_input_; @@ -1843,6 +1857,7 @@ operator==( EnergyMethodOptions const & a, EnergyMethodOptions const & b ) { ( a.covalent_labeling_input_ == b.covalent_labeling_input_ ) && ( a.covalent_labeling_fa_input_ == b.covalent_labeling_fa_input_ ) && ( a.hrf_dynamics_input_ == b.hrf_dynamics_input_ ) && + ( a.hrf_gbm_input_ == b.hrf_gbm_input_ ) && ( a.depc_ms_input_ == b.depc_ms_input_ ) && ( a.exclude_protein_protein_fa_elec_ == b.exclude_protein_protein_fa_elec_ ) && ( a.exclude_RNA_RNA_fa_elec_ == b.exclude_RNA_RNA_fa_elec_ ) && @@ -1998,6 +2013,7 @@ EnergyMethodOptions::show( std::ostream & out ) const { out << "EnergyMethodOptions::show: covalent_labeling_input: " << covalent_labeling_input_ << std::endl; out << "EnergyMethodOptions::show: covalent_labeling_fa_input: " << covalent_labeling_fa_input_ << std::endl; out << "EnergyMethodOptions::show: hrf_dynamics_input: " << hrf_dynamics_input_ << std::endl; + out << "EnergyMethodOptions::show: hrf_gbm_input: " << hrf_gbm_input_ << std::endl; out << "EnergyMethodOptions::show: depc_ms_input: " << depc_ms_input_ << std::endl; out << "EnergyMethodOptions::show: exclude_protein_protein_fa_elec: " << (exclude_protein_protein_fa_elec_ ? "true" : "false") << std::endl; @@ -2200,6 +2216,9 @@ EnergyMethodOptions::insert_score_function_method_options_rows( option_keys.push_back("hrf_dynamics_input"); option_values.push_back(hrf_dynamics_input_); + option_keys.push_back("hrf_gbm_input"); + option_values.push_back(hrf_gbm_input_); + option_keys.push_back("depc_ms_input"); option_values.push_back(depc_ms_input_); @@ -2365,6 +2384,7 @@ core::scoring::methods::EnergyMethodOptions::save( Archive & arc ) const { arc( CEREAL_NVP( covalent_labeling_input_ ) ); // std::string arc( CEREAL_NVP( covalent_labeling_fa_input_ ) ); // std::string arc( CEREAL_NVP( hrf_dynamics_input_ ) ); //std::string + arc( CEREAL_NVP( hrf_gbm_input_ ) ); //std::string arc( CEREAL_NVP( depc_ms_input_ ) ); // std::string arc( CEREAL_NVP( exclude_protein_protein_fa_elec_ ) ); // _Bool arc( CEREAL_NVP( exclude_RNA_RNA_fa_elec_ ) ); // _Bool @@ -2493,6 +2513,7 @@ core::scoring::methods::EnergyMethodOptions::load( Archive & arc ) { arc( covalent_labeling_input_ ); // std::string arc( covalent_labeling_fa_input_ ); // std::string arc( hrf_dynamics_input_ ); //std::string + arc( hrf_gbm_input_ ); //std::string arc( depc_ms_input_ ); // std::string arc( exclude_protein_protein_fa_elec_ ); // _Bool arc( exclude_RNA_RNA_fa_elec_ ); // _Bool diff --git a/source/src/core/scoring/methods/EnergyMethodOptions.hh b/source/src/core/scoring/methods/EnergyMethodOptions.hh index dd60836a461..93d2860418d 100644 --- a/source/src/core/scoring/methods/EnergyMethodOptions.hh +++ b/source/src/core/scoring/methods/EnergyMethodOptions.hh @@ -269,6 +269,12 @@ public: void hrf_dynamics_input( std::string const & setting ); + std::string + hrf_gbm_input() const; + + void + hrf_gbm_input( std::string const & setting ); + std::string depc_ms_input() const; @@ -1103,6 +1109,7 @@ private: std::string covalent_labeling_input_; std::string covalent_labeling_fa_input_; std::string hrf_dynamics_input_; + std::string hrf_gbm_input_; std::string depc_ms_input_; bool exclude_protein_protein_fa_elec_; bool exclude_RNA_RNA_fa_elec_; diff --git a/source/test/core.test.settings b/source/test/core.test.settings index 9f010c6173e..9d29028d0c8 100644 --- a/source/test/core.test.settings +++ b/source/test/core.test.settings @@ -345,6 +345,7 @@ sources = { "EnvPairPotential", #"FA_Stack", "HRFDynamicsEnergy", + "HRF_GBM_Energy", "CCS_IMMSEnergy", "IsopeptideBondTests", "lddt", @@ -1286,6 +1287,8 @@ testinputfiles = [ "scoring/hbonds/read_polynomials_from_database.u", "scoring/hrf_test.txt", "scoring/hrf_dyn_test.pdb", + "scoring/hrf_gbm_test.txt", + "scoring/hrf_gbm_test.pdb", "scoring/membrane/1afo_A.pdb", "scoring/membrane/1afo_A.span", "scoring/membrane/1afo_A.embed", diff --git a/source/test/core/scoring/HRF_GBM_Energy.cxxtest.hh b/source/test/core/scoring/HRF_GBM_Energy.cxxtest.hh new file mode 100644 index 00000000000..1feb405225b --- /dev/null +++ b/source/test/core/scoring/HRF_GBM_Energy.cxxtest.hh @@ -0,0 +1,71 @@ +// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*- +// // vi: set ts=2 noet: +// +// // (c) Copyright Rosetta Commons Member Institutions. +// // (c) This file is part of the Rosetta software suite and is made available under license. +// // (c) The Rosetta software is developed by the contributing members of the Rosetta Commons. +// // (c) For more information, see http://www.rosettacommons.org. Questions about this can be +// // (c) addressed to University of Washington CoMotion, email: license@uw.edu. +// /// @file test/core/scoring/HRF_GBM_Energy.cxxtest.hh +// /// @brief Unit tests for HRF_GBM score term. +// /// @details This is a unit test for the HRF_GBM score function to ensure it's working as intended and that it isn't disrupted by future updates to Rosetta. +// /// @author Elijah Day (ehday@ucla.edu) + +// // Test headers +#include +#include + +// Package headers +#include + +//Project headers +#include +#include +#include +#include +#include + +//Utility headers +#include + +static basic::Tracer TR("core.scoring.HRF_GBM_EnergyTests.cxxtest"); + +using namespace core; + +class HRF_GBM_EnergyTests : public CxxTest::TestSuite { + +public: + + HRF_GBM_EnergyTests() {}; + + //Shared initialization + void setUp() { + core_init(); + } + + //Shared finalization + void tearDown() { + } + + //test score term + void test_hrf_gbm() { + + using namespace core; + using namespace core::pose; + using namespace core::scoring; + + TR << "Beginning HRF_GBM_EnergyTests::test_hrf_gbm() ..." << std::endl; + + core::scoring::methods::EnergyMethodOptions options; + options.hrf_gbm_input( "core/scoring/hrf_gbm_test.txt" ); //input sample HRF_GBM data to EMO options + core::pose::Pose pose; //initialize pose + core::import_pose::pose_from_file( pose, "core/scoring/hrf_gbm_test.pdb", core::import_pose::PDB_file ); //import PDB that corresponds to sample data + ScoreFunction sfxn; + sfxn.set_energy_method_options( options ); //pass the input file to the score function + sfxn.set_weight( hrf_gbm, 9.0 ); //rescore with hrf_gbm + TR << sfxn( pose ) << std::endl; + TR << "\t" << pose.energies().total_energies()[ hrf_gbm ] << std::endl; + TS_ASSERT_DELTA( sfxn( pose ), -74.818, 1e-1 ); //assess difference in scores + TS_ASSERT_DELTA( pose.energies().total_energies()[ hrf_gbm ], -8.313, 1e-1 ); + } +}; diff --git a/source/test/core/scoring/hrf_gbm_test.pdb b/source/test/core/scoring/hrf_gbm_test.pdb new file mode 100644 index 00000000000..e234a631301 --- /dev/null +++ b/source/test/core/scoring/hrf_gbm_test.pdb @@ -0,0 +1,2424 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 CA ALA A 1 1.458 0.000 0.000 1.00 0.00 C +ATOM 3 C ALA A 1 2.009 1.420 0.000 1.00 0.00 C +ATOM 4 O ALA A 1 1.968 2.112 -1.017 1.00 0.00 O +ATOM 5 CB ALA A 1 1.988 -0.773 -1.199 1.00 0.00 C +ATOM 6 1H ALA A 1 -0.334 -0.943 -0.000 1.00 0.00 H +ATOM 7 2H ALA A 1 -0.334 0.471 0.816 1.00 0.00 H +ATOM 8 3H ALA A 1 -0.334 0.471 -0.816 1.00 0.00 H +ATOM 9 HA ALA A 1 1.797 -0.490 0.913 1.00 0.00 H +ATOM 10 1HB ALA A 1 3.078 -0.764 -1.185 1.00 0.00 H +ATOM 11 2HB ALA A 1 1.633 -1.802 -1.154 1.00 0.00 H +ATOM 12 3HB ALA A 1 1.633 -0.307 -2.117 1.00 0.00 H +ATOM 13 N ASP A 2 2.524 1.850 1.147 1.00 0.00 N +ATOM 14 CA ASP A 2 3.043 3.204 1.294 1.00 0.00 C +ATOM 15 C ASP A 2 4.188 3.464 0.323 1.00 0.00 C +ATOM 16 O ASP A 2 5.042 2.603 0.110 1.00 0.00 O +ATOM 17 CB ASP A 2 3.520 3.443 2.729 1.00 0.00 C +ATOM 18 CG ASP A 2 2.377 3.481 3.735 1.00 0.00 C +ATOM 19 OD1 ASP A 2 1.244 3.512 3.316 1.00 0.00 O +ATOM 20 OD2 ASP A 2 2.648 3.480 4.912 1.00 0.00 O +ATOM 21 H ASP A 2 2.557 1.222 1.937 1.00 0.00 H +ATOM 22 HA ASP A 2 2.241 3.908 1.072 1.00 0.00 H +ATOM 23 1HB ASP A 2 4.213 2.652 3.019 1.00 0.00 H +ATOM 24 2HB ASP A 2 4.062 4.388 2.780 1.00 0.00 H +ATOM 25 N GLN A 3 4.199 4.655 -0.265 1.00 0.00 N +ATOM 26 CA GLN A 3 5.253 5.040 -1.196 1.00 0.00 C +ATOM 27 C GLN A 3 6.577 5.253 -0.473 1.00 0.00 C +ATOM 28 O GLN A 3 6.637 5.952 0.538 1.00 0.00 O +ATOM 29 CB GLN A 3 4.861 6.312 -1.953 1.00 0.00 C +ATOM 30 CG GLN A 3 5.941 6.842 -2.880 1.00 0.00 C +ATOM 31 CD GLN A 3 6.170 5.940 -4.078 1.00 0.00 C +ATOM 32 OE1 GLN A 3 5.229 5.585 -4.794 1.00 0.00 O +ATOM 33 NE2 GLN A 3 7.423 5.562 -4.302 1.00 0.00 N +ATOM 34 H GLN A 3 3.459 5.312 -0.061 1.00 0.00 H +ATOM 35 HA GLN A 3 5.389 4.234 -1.917 1.00 0.00 H +ATOM 36 1HB GLN A 3 3.969 6.120 -2.550 1.00 0.00 H +ATOM 37 2HB GLN A 3 4.614 7.099 -1.240 1.00 0.00 H +ATOM 38 1HG GLN A 3 5.642 7.825 -3.245 1.00 0.00 H +ATOM 39 2HG GLN A 3 6.877 6.918 -2.326 1.00 0.00 H +ATOM 40 1HE2 GLN A 3 7.635 4.966 -5.078 1.00 0.00 H +ATOM 41 2HE2 GLN A 3 8.155 5.872 -3.697 1.00 0.00 H +ATOM 42 N LEU A 4 7.635 4.645 -0.997 1.00 0.00 N +ATOM 43 CA LEU A 4 8.972 4.822 -0.443 1.00 0.00 C +ATOM 44 C LEU A 4 9.683 6.006 -1.086 1.00 0.00 C +ATOM 45 O LEU A 4 9.406 6.361 -2.231 1.00 0.00 O +ATOM 46 CB LEU A 4 9.803 3.548 -0.645 1.00 0.00 C +ATOM 47 CG LEU A 4 9.270 2.289 0.051 1.00 0.00 C +ATOM 48 CD1 LEU A 4 10.145 1.097 -0.315 1.00 0.00 C +ATOM 49 CD2 LEU A 4 9.251 2.511 1.556 1.00 0.00 C +ATOM 50 H LEU A 4 7.511 4.044 -1.799 1.00 0.00 H +ATOM 51 HA LEU A 4 8.881 5.014 0.626 1.00 0.00 H +ATOM 52 1HB LEU A 4 9.861 3.337 -1.712 1.00 0.00 H +ATOM 53 2HB LEU A 4 10.812 3.729 -0.276 1.00 0.00 H +ATOM 54 HG LEU A 4 8.259 2.080 -0.298 1.00 0.00 H +ATOM 55 1HD1 LEU A 4 9.766 0.203 0.179 1.00 0.00 H +ATOM 56 2HD1 LEU A 4 10.125 0.950 -1.395 1.00 0.00 H +ATOM 57 3HD1 LEU A 4 11.168 1.284 0.008 1.00 0.00 H +ATOM 58 1HD2 LEU A 4 8.871 1.616 2.051 1.00 0.00 H +ATOM 59 2HD2 LEU A 4 10.262 2.718 1.907 1.00 0.00 H +ATOM 60 3HD2 LEU A 4 8.604 3.357 1.791 1.00 0.00 H +ATOM 61 N THR A 5 10.600 6.614 -0.341 1.00 0.00 N +ATOM 62 CA THR A 5 11.490 7.626 -0.898 1.00 0.00 C +ATOM 63 C THR A 5 12.648 6.987 -1.653 1.00 0.00 C +ATOM 64 O THR A 5 12.879 5.782 -1.551 1.00 0.00 O +ATOM 65 CB THR A 5 12.039 8.549 0.206 1.00 0.00 C +ATOM 66 OG1 THR A 5 12.897 7.799 1.076 1.00 0.00 O +ATOM 67 CG2 THR A 5 10.900 9.147 1.017 1.00 0.00 C +ATOM 68 H THR A 5 10.684 6.369 0.635 1.00 0.00 H +ATOM 69 HA THR A 5 10.923 8.235 -1.603 1.00 0.00 H +ATOM 70 HB THR A 5 12.617 9.354 -0.247 1.00 0.00 H +ATOM 71 HG1 THR A 5 12.642 7.955 1.989 1.00 0.00 H +ATOM 72 1HG2 THR A 5 11.306 9.797 1.792 1.00 0.00 H +ATOM 73 2HG2 THR A 5 10.252 9.728 0.360 1.00 0.00 H +ATOM 74 3HG2 THR A 5 10.323 8.347 1.480 1.00 0.00 H +ATOM 75 N GLU A 6 13.374 7.801 -2.412 1.00 0.00 N +ATOM 76 CA GLU A 6 14.540 7.326 -3.147 1.00 0.00 C +ATOM 77 C GLU A 6 15.586 6.745 -2.205 1.00 0.00 C +ATOM 78 O GLU A 6 16.251 5.762 -2.531 1.00 0.00 O +ATOM 79 CB GLU A 6 15.154 8.464 -3.966 1.00 0.00 C +ATOM 80 CG GLU A 6 14.306 8.917 -5.147 1.00 0.00 C +ATOM 81 CD GLU A 6 14.907 10.080 -5.886 1.00 0.00 C +ATOM 82 OE1 GLU A 6 15.883 10.616 -5.420 1.00 0.00 O +ATOM 83 OE2 GLU A 6 14.389 10.432 -6.920 1.00 0.00 O +ATOM 84 H GLU A 6 13.111 8.774 -2.481 1.00 0.00 H +ATOM 85 HA GLU A 6 14.221 6.537 -3.829 1.00 0.00 H +ATOM 86 1HB GLU A 6 15.319 9.328 -3.322 1.00 0.00 H +ATOM 87 2HB GLU A 6 16.124 8.152 -4.352 1.00 0.00 H +ATOM 88 1HG GLU A 6 14.189 8.083 -5.838 1.00 0.00 H +ATOM 89 2HG GLU A 6 13.317 9.195 -4.785 1.00 0.00 H +ATOM 90 N GLU A 7 15.727 7.358 -1.034 1.00 0.00 N +ATOM 91 CA GLU A 7 16.685 6.896 -0.038 1.00 0.00 C +ATOM 92 C GLU A 7 16.286 5.536 0.522 1.00 0.00 C +ATOM 93 O GLU A 7 17.124 4.648 0.679 1.00 0.00 O +ATOM 94 CB GLU A 7 16.803 7.912 1.101 1.00 0.00 C +ATOM 95 CG GLU A 7 17.473 9.221 0.708 1.00 0.00 C +ATOM 96 CD GLU A 7 17.523 10.214 1.836 1.00 0.00 C +ATOM 97 OE1 GLU A 7 16.964 9.938 2.870 1.00 0.00 O +ATOM 98 OE2 GLU A 7 18.120 11.250 1.663 1.00 0.00 O +ATOM 99 H GLU A 7 15.155 8.165 -0.830 1.00 0.00 H +ATOM 100 HA GLU A 7 17.660 6.793 -0.516 1.00 0.00 H +ATOM 101 1HB GLU A 7 15.810 8.146 1.484 1.00 0.00 H +ATOM 102 2HB GLU A 7 17.375 7.475 1.920 1.00 0.00 H +ATOM 103 1HG GLU A 7 18.491 9.011 0.379 1.00 0.00 H +ATOM 104 2HG GLU A 7 16.932 9.657 -0.130 1.00 0.00 H +ATOM 105 N GLN A 8 15.001 5.379 0.820 1.00 0.00 N +ATOM 106 CA GLN A 8 14.486 4.125 1.357 1.00 0.00 C +ATOM 107 C GLN A 8 14.652 2.989 0.356 1.00 0.00 C +ATOM 108 O GLN A 8 15.033 1.877 0.721 1.00 0.00 O +ATOM 109 CB GLN A 8 13.012 4.272 1.742 1.00 0.00 C +ATOM 110 CG GLN A 8 12.774 5.109 2.987 1.00 0.00 C +ATOM 111 CD GLN A 8 11.299 5.351 3.249 1.00 0.00 C +ATOM 112 OE1 GLN A 8 10.554 5.756 2.352 1.00 0.00 O +ATOM 113 NE2 GLN A 8 10.870 5.105 4.481 1.00 0.00 N +ATOM 114 H GLN A 8 14.364 6.149 0.672 1.00 0.00 H +ATOM 115 HA GLN A 8 15.056 3.871 2.250 1.00 0.00 H +ATOM 116 1HB GLN A 8 12.464 4.730 0.919 1.00 0.00 H +ATOM 117 2HB GLN A 8 12.580 3.285 1.913 1.00 0.00 H +ATOM 118 1HG GLN A 8 13.193 4.588 3.848 1.00 0.00 H +ATOM 119 2HG GLN A 8 13.262 6.075 2.861 1.00 0.00 H +ATOM 120 1HE2 GLN A 8 9.906 5.246 4.713 1.00 0.00 H +ATOM 121 2HE2 GLN A 8 11.508 4.778 5.178 1.00 0.00 H +ATOM 122 N ILE A 9 14.362 3.275 -0.909 1.00 0.00 N +ATOM 123 CA ILE A 9 14.511 2.287 -1.971 1.00 0.00 C +ATOM 124 C ILE A 9 15.971 1.893 -2.157 1.00 0.00 C +ATOM 125 O ILE A 9 16.289 0.716 -2.324 1.00 0.00 O +ATOM 126 CB ILE A 9 13.950 2.822 -3.301 1.00 0.00 C +ATOM 127 CG1 ILE A 9 12.429 2.978 -3.215 1.00 0.00 C +ATOM 128 CG2 ILE A 9 14.329 1.898 -4.449 1.00 0.00 C +ATOM 129 CD1 ILE A 9 11.832 3.775 -4.352 1.00 0.00 C +ATOM 130 H ILE A 9 14.031 4.200 -1.141 1.00 0.00 H +ATOM 131 HA ILE A 9 13.950 1.395 -1.695 1.00 0.00 H +ATOM 132 HB ILE A 9 14.358 3.813 -3.496 1.00 0.00 H +ATOM 133 1HG1 ILE A 9 11.963 1.994 -3.206 1.00 0.00 H +ATOM 134 2HG1 ILE A 9 12.167 3.472 -2.279 1.00 0.00 H +ATOM 135 1HG2 ILE A 9 13.924 2.291 -5.381 1.00 0.00 H +ATOM 136 2HG2 ILE A 9 15.414 1.836 -4.522 1.00 0.00 H +ATOM 137 3HG2 ILE A 9 13.921 0.904 -4.266 1.00 0.00 H +ATOM 138 1HD1 ILE A 9 10.751 3.842 -4.221 1.00 0.00 H +ATOM 139 2HD1 ILE A 9 12.260 4.778 -4.359 1.00 0.00 H +ATOM 140 3HD1 ILE A 9 12.052 3.280 -5.298 1.00 0.00 H +ATOM 141 N ALA A 10 16.854 2.885 -2.126 1.00 0.00 N +ATOM 142 CA ALA A 10 18.287 2.638 -2.241 1.00 0.00 C +ATOM 143 C ALA A 10 18.775 1.705 -1.140 1.00 0.00 C +ATOM 144 O ALA A 10 19.569 0.798 -1.389 1.00 0.00 O +ATOM 145 CB ALA A 10 19.055 3.951 -2.201 1.00 0.00 C +ATOM 146 H ALA A 10 16.525 3.834 -2.021 1.00 0.00 H +ATOM 147 HA ALA A 10 18.471 2.150 -3.198 1.00 0.00 H +ATOM 148 1HB ALA A 10 20.123 3.750 -2.288 1.00 0.00 H +ATOM 149 2HB ALA A 10 18.736 4.584 -3.029 1.00 0.00 H +ATOM 150 3HB ALA A 10 18.857 4.460 -1.259 1.00 0.00 H +ATOM 151 N GLU A 11 18.296 1.934 0.078 1.00 0.00 N +ATOM 152 CA GLU A 11 18.659 1.095 1.214 1.00 0.00 C +ATOM 153 C GLU A 11 18.184 -0.338 1.014 1.00 0.00 C +ATOM 154 O GLU A 11 18.887 -1.289 1.357 1.00 0.00 O +ATOM 155 CB GLU A 11 18.069 1.663 2.506 1.00 0.00 C +ATOM 156 CG GLU A 11 18.759 2.921 3.013 1.00 0.00 C +ATOM 157 CD GLU A 11 20.141 2.657 3.543 1.00 0.00 C +ATOM 158 OE1 GLU A 11 20.281 1.803 4.384 1.00 0.00 O +ATOM 159 OE2 GLU A 11 21.058 3.312 3.105 1.00 0.00 O +ATOM 160 H GLU A 11 17.665 2.709 0.221 1.00 0.00 H +ATOM 161 HA GLU A 11 19.746 1.083 1.302 1.00 0.00 H +ATOM 162 1HB GLU A 11 17.015 1.897 2.353 1.00 0.00 H +ATOM 163 2HB GLU A 11 18.125 0.910 3.293 1.00 0.00 H +ATOM 164 1HG GLU A 11 18.826 3.640 2.197 1.00 0.00 H +ATOM 165 2HG GLU A 11 18.151 3.364 3.801 1.00 0.00 H +ATOM 166 N PHE A 12 16.987 -0.487 0.456 1.00 0.00 N +ATOM 167 CA PHE A 12 16.455 -1.804 0.125 1.00 0.00 C +ATOM 168 C PHE A 12 17.296 -2.484 -0.948 1.00 0.00 C +ATOM 169 O PHE A 12 17.554 -3.686 -0.878 1.00 0.00 O +ATOM 170 CB PHE A 12 15.006 -1.689 -0.353 1.00 0.00 C +ATOM 171 CG PHE A 12 13.998 -1.702 0.761 1.00 0.00 C +ATOM 172 CD1 PHE A 12 13.176 -0.608 0.984 1.00 0.00 C +ATOM 173 CD2 PHE A 12 13.871 -2.807 1.589 1.00 0.00 C +ATOM 174 CE1 PHE A 12 12.248 -0.618 2.009 1.00 0.00 C +ATOM 175 CE2 PHE A 12 12.944 -2.821 2.612 1.00 0.00 C +ATOM 176 CZ PHE A 12 12.132 -1.725 2.823 1.00 0.00 C +ATOM 177 H PHE A 12 16.432 0.332 0.256 1.00 0.00 H +ATOM 178 HA PHE A 12 16.479 -2.423 1.023 1.00 0.00 H +ATOM 179 1HB PHE A 12 14.880 -0.765 -0.915 1.00 0.00 H +ATOM 180 2HB PHE A 12 14.779 -2.515 -1.026 1.00 0.00 H +ATOM 181 HD1 PHE A 12 13.267 0.267 0.339 1.00 0.00 H +ATOM 182 HD2 PHE A 12 14.512 -3.673 1.423 1.00 0.00 H +ATOM 183 HE1 PHE A 12 11.609 0.249 2.173 1.00 0.00 H +ATOM 184 HE2 PHE A 12 12.853 -3.697 3.255 1.00 0.00 H +ATOM 185 HZ PHE A 12 11.402 -1.733 3.631 1.00 0.00 H +ATOM 186 N LYS A 13 17.721 -1.709 -1.939 1.00 0.00 N +ATOM 187 CA LYS A 13 18.482 -2.247 -3.061 1.00 0.00 C +ATOM 188 C LYS A 13 19.803 -2.845 -2.594 1.00 0.00 C +ATOM 189 O LYS A 13 20.225 -3.896 -3.077 1.00 0.00 O +ATOM 190 CB LYS A 13 18.737 -1.161 -4.106 1.00 0.00 C +ATOM 191 CG LYS A 13 19.471 -1.644 -5.350 1.00 0.00 C +ATOM 192 CD LYS A 13 18.668 -2.702 -6.090 1.00 0.00 C +ATOM 193 CE LYS A 13 19.344 -3.101 -7.394 1.00 0.00 C +ATOM 194 NZ LYS A 13 18.711 -4.300 -8.005 1.00 0.00 N +ATOM 195 H LYS A 13 17.512 -0.721 -1.916 1.00 0.00 H +ATOM 196 HA LYS A 13 17.899 -3.046 -3.522 1.00 0.00 H +ATOM 197 1HB LYS A 13 17.786 -0.732 -4.425 1.00 0.00 H +ATOM 198 2HB LYS A 13 19.325 -0.358 -3.661 1.00 0.00 H +ATOM 199 1HG LYS A 13 19.649 -0.801 -6.018 1.00 0.00 H +ATOM 200 2HG LYS A 13 20.434 -2.066 -5.062 1.00 0.00 H +ATOM 201 1HD LYS A 13 18.562 -3.586 -5.460 1.00 0.00 H +ATOM 202 2HD LYS A 13 17.673 -2.315 -6.312 1.00 0.00 H +ATOM 203 1HE LYS A 13 19.286 -2.274 -8.101 1.00 0.00 H +ATOM 204 2HE LYS A 13 20.396 -3.317 -7.207 1.00 0.00 H +ATOM 205 1HZ LYS A 13 19.187 -4.532 -8.865 1.00 0.00 H +ATOM 206 2HZ LYS A 13 18.775 -5.079 -7.365 1.00 0.00 H +ATOM 207 3HZ LYS A 13 17.739 -4.106 -8.201 1.00 0.00 H +ATOM 208 N GLU A 14 20.452 -2.170 -1.651 1.00 0.00 N +ATOM 209 CA GLU A 14 21.694 -2.665 -1.071 1.00 0.00 C +ATOM 210 C GLU A 14 21.430 -3.803 -0.093 1.00 0.00 C +ATOM 211 O GLU A 14 22.128 -4.817 -0.101 1.00 0.00 O +ATOM 212 CB GLU A 14 22.441 -1.533 -0.363 1.00 0.00 C +ATOM 213 CG GLU A 14 23.013 -0.476 -1.297 1.00 0.00 C +ATOM 214 CD GLU A 14 23.863 0.537 -0.583 1.00 0.00 C +ATOM 215 OE1 GLU A 14 23.984 0.445 0.615 1.00 0.00 O +ATOM 216 OE2 GLU A 14 24.393 1.405 -1.236 1.00 0.00 O +ATOM 217 H GLU A 14 20.075 -1.290 -1.329 1.00 0.00 H +ATOM 218 HA GLU A 14 22.323 -3.049 -1.876 1.00 0.00 H +ATOM 219 1HB GLU A 14 21.769 -1.034 0.335 1.00 0.00 H +ATOM 220 2HB GLU A 14 23.265 -1.948 0.217 1.00 0.00 H +ATOM 221 1HG GLU A 14 23.618 -0.968 -2.059 1.00 0.00 H +ATOM 222 2HG GLU A 14 22.192 0.034 -1.798 1.00 0.00 H +ATOM 223 N ALA A 15 20.418 -3.628 0.750 1.00 0.00 N +ATOM 224 CA ALA A 15 20.103 -4.608 1.782 1.00 0.00 C +ATOM 225 C ALA A 15 19.780 -5.966 1.173 1.00 0.00 C +ATOM 226 O ALA A 15 20.193 -7.004 1.690 1.00 0.00 O +ATOM 227 CB ALA A 15 18.941 -4.122 2.637 1.00 0.00 C +ATOM 228 H ALA A 15 19.852 -2.795 0.674 1.00 0.00 H +ATOM 229 HA ALA A 15 20.982 -4.727 2.416 1.00 0.00 H +ATOM 230 1HB ALA A 15 18.718 -4.865 3.403 1.00 0.00 H +ATOM 231 2HB ALA A 15 19.209 -3.179 3.113 1.00 0.00 H +ATOM 232 3HB ALA A 15 18.064 -3.975 2.009 1.00 0.00 H +ATOM 233 N PHE A 16 19.039 -5.952 0.070 1.00 0.00 N +ATOM 234 CA PHE A 16 18.541 -7.183 -0.534 1.00 0.00 C +ATOM 235 C PHE A 16 19.601 -7.831 -1.416 1.00 0.00 C +ATOM 236 O PHE A 16 19.339 -8.832 -2.083 1.00 0.00 O +ATOM 237 CB PHE A 16 17.285 -6.903 -1.360 1.00 0.00 C +ATOM 238 CG PHE A 16 16.037 -6.759 -0.536 1.00 0.00 C +ATOM 239 CD1 PHE A 16 16.085 -6.868 0.846 1.00 0.00 C +ATOM 240 CD2 PHE A 16 14.813 -6.517 -1.140 1.00 0.00 C +ATOM 241 CE1 PHE A 16 14.938 -6.737 1.606 1.00 0.00 C +ATOM 242 CE2 PHE A 16 13.665 -6.384 -0.384 1.00 0.00 C +ATOM 243 CZ PHE A 16 13.728 -6.494 0.991 1.00 0.00 C +ATOM 244 H PHE A 16 18.814 -5.067 -0.361 1.00 0.00 H +ATOM 245 HA PHE A 16 18.286 -7.881 0.264 1.00 0.00 H +ATOM 246 1HB PHE A 16 17.422 -5.985 -1.931 1.00 0.00 H +ATOM 247 2HB PHE A 16 17.130 -7.711 -2.073 1.00 0.00 H +ATOM 248 HD1 PHE A 16 17.043 -7.058 1.332 1.00 0.00 H +ATOM 249 HD2 PHE A 16 14.763 -6.430 -2.226 1.00 0.00 H +ATOM 250 HE1 PHE A 16 14.990 -6.824 2.690 1.00 0.00 H +ATOM 251 HE2 PHE A 16 12.709 -6.193 -0.871 1.00 0.00 H +ATOM 252 HZ PHE A 16 12.823 -6.392 1.589 1.00 0.00 H +ATOM 253 N SER A 17 20.798 -7.254 -1.415 1.00 0.00 N +ATOM 254 CA SER A 17 21.934 -7.846 -2.110 1.00 0.00 C +ATOM 255 C SER A 17 22.313 -9.190 -1.501 1.00 0.00 C +ATOM 256 O SER A 17 22.985 -10.003 -2.136 1.00 0.00 O +ATOM 257 CB SER A 17 23.123 -6.906 -2.063 1.00 0.00 C +ATOM 258 OG SER A 17 23.638 -6.813 -0.763 1.00 0.00 O +ATOM 259 H SER A 17 20.924 -6.383 -0.920 1.00 0.00 H +ATOM 260 HA SER A 17 21.656 -8.009 -3.152 1.00 0.00 H +ATOM 261 1HB SER A 17 23.898 -7.266 -2.739 1.00 0.00 H +ATOM 262 2HB SER A 17 22.820 -5.919 -2.408 1.00 0.00 H +ATOM 263 HG SER A 17 23.197 -6.063 -0.357 1.00 0.00 H +ATOM 264 N LEU A 18 21.878 -9.418 -0.266 1.00 0.00 N +ATOM 265 CA LEU A 18 22.049 -10.714 0.379 1.00 0.00 C +ATOM 266 C LEU A 18 21.301 -11.807 -0.373 1.00 0.00 C +ATOM 267 O LEU A 18 21.715 -12.967 -0.376 1.00 0.00 O +ATOM 268 CB LEU A 18 21.554 -10.653 1.830 1.00 0.00 C +ATOM 269 CG LEU A 18 21.908 -11.862 2.705 1.00 0.00 C +ATOM 270 CD1 LEU A 18 23.421 -11.988 2.811 1.00 0.00 C +ATOM 271 CD2 LEU A 18 21.275 -11.698 4.079 1.00 0.00 C +ATOM 272 H LEU A 18 21.417 -8.674 0.238 1.00 0.00 H +ATOM 273 HA LEU A 18 23.110 -10.962 0.381 1.00 0.00 H +ATOM 274 1HB LEU A 18 21.975 -9.767 2.303 1.00 0.00 H +ATOM 275 2HB LEU A 18 20.469 -10.555 1.823 1.00 0.00 H +ATOM 276 HG LEU A 18 21.530 -12.772 2.238 1.00 0.00 H +ATOM 277 1HD1 LEU A 18 23.673 -12.847 3.433 1.00 0.00 H +ATOM 278 2HD1 LEU A 18 23.846 -12.124 1.816 1.00 0.00 H +ATOM 279 3HD1 LEU A 18 23.831 -11.084 3.260 1.00 0.00 H +ATOM 280 1HD2 LEU A 18 21.525 -12.558 4.700 1.00 0.00 H +ATOM 281 2HD2 LEU A 18 21.653 -10.789 4.547 1.00 0.00 H +ATOM 282 3HD2 LEU A 18 20.192 -11.628 3.975 1.00 0.00 H +ATOM 283 N PHE A 19 20.198 -11.431 -1.011 1.00 0.00 N +ATOM 284 CA PHE A 19 19.299 -12.401 -1.625 1.00 0.00 C +ATOM 285 C PHE A 19 19.515 -12.476 -3.131 1.00 0.00 C +ATOM 286 O PHE A 19 19.560 -13.563 -3.707 1.00 0.00 O +ATOM 287 CB PHE A 19 17.842 -12.040 -1.331 1.00 0.00 C +ATOM 288 CG PHE A 19 17.501 -12.039 0.132 1.00 0.00 C +ATOM 289 CD1 PHE A 19 17.646 -10.888 0.892 1.00 0.00 C +ATOM 290 CD2 PHE A 19 17.035 -13.189 0.751 1.00 0.00 C +ATOM 291 CE1 PHE A 19 17.332 -10.887 2.238 1.00 0.00 C +ATOM 292 CE2 PHE A 19 16.719 -13.190 2.096 1.00 0.00 C +ATOM 293 CZ PHE A 19 16.869 -12.037 2.840 1.00 0.00 C +ATOM 294 H PHE A 19 19.976 -10.447 -1.072 1.00 0.00 H +ATOM 295 HA PHE A 19 19.508 -13.384 -1.199 1.00 0.00 H +ATOM 296 1HB PHE A 19 17.625 -11.050 -1.731 1.00 0.00 H +ATOM 297 2HB PHE A 19 17.184 -12.747 -1.833 1.00 0.00 H +ATOM 298 HD1 PHE A 19 18.011 -9.978 0.416 1.00 0.00 H +ATOM 299 HD2 PHE A 19 16.917 -14.100 0.163 1.00 0.00 H +ATOM 300 HE1 PHE A 19 17.452 -9.976 2.824 1.00 0.00 H +ATOM 301 HE2 PHE A 19 16.353 -14.101 2.570 1.00 0.00 H +ATOM 302 HZ PHE A 19 16.623 -12.037 3.901 1.00 0.00 H +ATOM 303 N ASP A 20 19.649 -11.316 -3.763 1.00 0.00 N +ATOM 304 CA ASP A 20 19.728 -11.240 -5.217 1.00 0.00 C +ATOM 305 C ASP A 20 21.149 -11.486 -5.705 1.00 0.00 C +ATOM 306 O ASP A 20 21.797 -10.586 -6.240 1.00 0.00 O +ATOM 307 CB ASP A 20 19.242 -9.874 -5.710 1.00 0.00 C +ATOM 308 CG ASP A 20 19.072 -9.816 -7.222 1.00 0.00 C +ATOM 309 OD1 ASP A 20 19.126 -10.850 -7.846 1.00 0.00 O +ATOM 310 OD2 ASP A 20 18.889 -8.740 -7.738 1.00 0.00 O +ATOM 311 H ASP A 20 19.698 -10.464 -3.222 1.00 0.00 H +ATOM 312 HA ASP A 20 19.084 -12.012 -5.639 1.00 0.00 H +ATOM 313 1HB ASP A 20 18.286 -9.637 -5.242 1.00 0.00 H +ATOM 314 2HB ASP A 20 19.954 -9.105 -5.409 1.00 0.00 H +ATOM 315 N LYS A 21 21.630 -12.711 -5.518 1.00 0.00 N +ATOM 316 CA LYS A 21 23.002 -13.057 -5.868 1.00 0.00 C +ATOM 317 C LYS A 21 23.254 -12.871 -7.359 1.00 0.00 C +ATOM 318 O LYS A 21 24.393 -12.685 -7.787 1.00 0.00 O +ATOM 319 CB LYS A 21 23.313 -14.497 -5.457 1.00 0.00 C +ATOM 320 CG LYS A 21 22.618 -15.556 -6.303 1.00 0.00 C +ATOM 321 CD LYS A 21 22.969 -16.959 -5.830 1.00 0.00 C +ATOM 322 CE LYS A 21 22.232 -18.017 -6.639 1.00 0.00 C +ATOM 323 NZ LYS A 21 22.666 -18.031 -8.062 1.00 0.00 N +ATOM 324 H LYS A 21 21.029 -13.420 -5.123 1.00 0.00 H +ATOM 325 HA LYS A 21 23.676 -12.388 -5.330 1.00 0.00 H +ATOM 326 1HB LYS A 21 24.387 -14.670 -5.521 1.00 0.00 H +ATOM 327 2HB LYS A 21 23.017 -14.651 -4.419 1.00 0.00 H +ATOM 328 1HG LYS A 21 21.538 -15.420 -6.241 1.00 0.00 H +ATOM 329 2HG LYS A 21 22.921 -15.446 -7.344 1.00 0.00 H +ATOM 330 1HD LYS A 21 24.043 -17.119 -5.931 1.00 0.00 H +ATOM 331 2HD LYS A 21 22.700 -17.066 -4.780 1.00 0.00 H +ATOM 332 1HE LYS A 21 22.416 -18.999 -6.206 1.00 0.00 H +ATOM 333 2HE LYS A 21 21.160 -17.823 -6.601 1.00 0.00 H +ATOM 334 1HZ LYS A 21 22.155 -18.744 -8.563 1.00 0.00 H +ATOM 335 2HZ LYS A 21 22.483 -17.130 -8.480 1.00 0.00 H +ATOM 336 3HZ LYS A 21 23.655 -18.229 -8.111 1.00 0.00 H +ATOM 337 N ASP A 22 22.185 -12.923 -8.145 1.00 0.00 N +ATOM 338 CA ASP A 22 22.298 -12.860 -9.597 1.00 0.00 C +ATOM 339 C ASP A 22 22.232 -11.421 -10.093 1.00 0.00 C +ATOM 340 O ASP A 22 22.670 -11.116 -11.202 1.00 0.00 O +ATOM 341 CB ASP A 22 21.190 -13.684 -10.258 1.00 0.00 C +ATOM 342 CG ASP A 22 21.262 -15.164 -9.905 1.00 0.00 C +ATOM 343 OD1 ASP A 22 22.330 -15.626 -9.582 1.00 0.00 O +ATOM 344 OD2 ASP A 22 20.247 -15.817 -9.961 1.00 0.00 O +ATOM 345 H ASP A 22 21.269 -13.008 -7.726 1.00 0.00 H +ATOM 346 HA ASP A 22 23.262 -13.277 -9.888 1.00 0.00 H +ATOM 347 1HB ASP A 22 20.217 -13.299 -9.951 1.00 0.00 H +ATOM 348 2HB ASP A 22 21.256 -13.581 -11.342 1.00 0.00 H +ATOM 349 N GLY A 23 21.682 -10.540 -9.264 1.00 0.00 N +ATOM 350 CA GLY A 23 21.506 -9.142 -9.640 1.00 0.00 C +ATOM 351 C GLY A 23 20.393 -8.984 -10.668 1.00 0.00 C +ATOM 352 O GLY A 23 20.451 -8.108 -11.530 1.00 0.00 O +ATOM 353 H GLY A 23 21.379 -10.846 -8.351 1.00 0.00 H +ATOM 354 1HA GLY A 23 21.272 -8.553 -8.752 1.00 0.00 H +ATOM 355 2HA GLY A 23 22.439 -8.754 -10.046 1.00 0.00 H +ATOM 356 N ASP A 24 19.379 -9.837 -10.571 1.00 0.00 N +ATOM 357 CA ASP A 24 18.280 -9.834 -11.529 1.00 0.00 C +ATOM 358 C ASP A 24 17.066 -9.101 -10.972 1.00 0.00 C +ATOM 359 O ASP A 24 16.148 -8.749 -11.713 1.00 0.00 O +ATOM 360 CB ASP A 24 17.891 -11.266 -11.905 1.00 0.00 C +ATOM 361 CG ASP A 24 18.924 -11.947 -12.793 1.00 0.00 C +ATOM 362 OD1 ASP A 24 19.468 -11.290 -13.648 1.00 0.00 O +ATOM 363 OD2 ASP A 24 19.158 -13.117 -12.608 1.00 0.00 O +ATOM 364 H ASP A 24 19.369 -10.506 -9.814 1.00 0.00 H +ATOM 365 HA ASP A 24 18.608 -9.314 -12.430 1.00 0.00 H +ATOM 366 1HB ASP A 24 17.766 -11.859 -10.998 1.00 0.00 H +ATOM 367 2HB ASP A 24 16.933 -11.258 -12.426 1.00 0.00 H +ATOM 368 N GLY A 25 17.068 -8.874 -9.663 1.00 0.00 N +ATOM 369 CA GLY A 25 15.920 -8.282 -8.987 1.00 0.00 C +ATOM 370 C GLY A 25 14.856 -9.330 -8.688 1.00 0.00 C +ATOM 371 O GLY A 25 13.777 -9.009 -8.189 1.00 0.00 O +ATOM 372 H GLY A 25 17.885 -9.117 -9.122 1.00 0.00 H +ATOM 373 1HA GLY A 25 16.246 -7.814 -8.058 1.00 0.00 H +ATOM 374 2HA GLY A 25 15.495 -7.496 -9.611 1.00 0.00 H +ATOM 375 N THR A 26 15.166 -10.585 -8.995 1.00 0.00 N +ATOM 376 CA THR A 26 14.218 -11.677 -8.809 1.00 0.00 C +ATOM 377 C THR A 26 14.815 -12.786 -7.952 1.00 0.00 C +ATOM 378 O THR A 26 15.868 -13.335 -8.277 1.00 0.00 O +ATOM 379 CB THR A 26 13.766 -12.255 -10.162 1.00 0.00 C +ATOM 380 OG1 THR A 26 13.143 -11.225 -10.941 1.00 0.00 O +ATOM 381 CG2 THR A 26 12.779 -13.394 -9.953 1.00 0.00 C +ATOM 382 H THR A 26 16.083 -10.788 -9.366 1.00 0.00 H +ATOM 383 HA THR A 26 13.340 -11.288 -8.291 1.00 0.00 H +ATOM 384 HB THR A 26 14.633 -12.628 -10.706 1.00 0.00 H +ATOM 385 HG1 THR A 26 12.471 -10.787 -10.412 1.00 0.00 H +ATOM 386 1HG2 THR A 26 12.471 -13.790 -10.920 1.00 0.00 H +ATOM 387 2HG2 THR A 26 13.254 -14.184 -9.371 1.00 0.00 H +ATOM 388 3HG2 THR A 26 11.905 -13.024 -9.418 1.00 0.00 H +ATOM 389 N ILE A 27 14.137 -13.111 -6.857 1.00 0.00 N +ATOM 390 CA ILE A 27 14.537 -14.230 -6.012 1.00 0.00 C +ATOM 391 C ILE A 27 13.376 -15.190 -5.784 1.00 0.00 C +ATOM 392 O ILE A 27 12.284 -14.777 -5.396 1.00 0.00 O +ATOM 393 CB ILE A 27 15.067 -13.732 -4.655 1.00 0.00 C +ATOM 394 CG1 ILE A 27 16.122 -12.643 -4.862 1.00 0.00 C +ATOM 395 CG2 ILE A 27 15.641 -14.888 -3.851 1.00 0.00 C +ATOM 396 CD1 ILE A 27 15.578 -11.236 -4.753 1.00 0.00 C +ATOM 397 H ILE A 27 13.323 -12.570 -6.604 1.00 0.00 H +ATOM 398 HA ILE A 27 15.335 -14.775 -6.515 1.00 0.00 H +ATOM 399 HB ILE A 27 14.252 -13.278 -4.091 1.00 0.00 H +ATOM 400 1HG1 ILE A 27 16.915 -12.760 -4.124 1.00 0.00 H +ATOM 401 2HG1 ILE A 27 16.575 -12.757 -5.847 1.00 0.00 H +ATOM 402 1HG2 ILE A 27 16.011 -14.518 -2.896 1.00 0.00 H +ATOM 403 2HG2 ILE A 27 14.863 -15.631 -3.676 1.00 0.00 H +ATOM 404 3HG2 ILE A 27 16.460 -15.345 -4.406 1.00 0.00 H +ATOM 405 1HD1 ILE A 27 16.385 -10.521 -4.912 1.00 0.00 H +ATOM 406 2HD1 ILE A 27 14.806 -11.086 -5.508 1.00 0.00 H +ATOM 407 3HD1 ILE A 27 15.151 -11.087 -3.762 1.00 0.00 H +ATOM 408 N THR A 28 13.620 -16.474 -6.027 1.00 0.00 N +ATOM 409 CA THR A 28 12.568 -17.481 -5.953 1.00 0.00 C +ATOM 410 C THR A 28 12.257 -17.848 -4.508 1.00 0.00 C +ATOM 411 O THR A 28 13.012 -17.512 -3.596 1.00 0.00 O +ATOM 412 CB THR A 28 12.959 -18.748 -6.736 1.00 0.00 C +ATOM 413 OG1 THR A 28 14.121 -19.340 -6.143 1.00 0.00 O +ATOM 414 CG2 THR A 28 13.253 -18.408 -8.189 1.00 0.00 C +ATOM 415 H THR A 28 14.559 -16.759 -6.268 1.00 0.00 H +ATOM 416 HA THR A 28 11.663 -17.068 -6.398 1.00 0.00 H +ATOM 417 HB THR A 28 12.141 -19.467 -6.696 1.00 0.00 H +ATOM 418 HG1 THR A 28 14.892 -18.803 -6.344 1.00 0.00 H +ATOM 419 1HG2 THR A 28 13.527 -19.315 -8.727 1.00 0.00 H +ATOM 420 2HG2 THR A 28 12.367 -17.968 -8.647 1.00 0.00 H +ATOM 421 3HG2 THR A 28 14.077 -17.697 -8.236 1.00 0.00 H +ATOM 422 N THR A 29 11.140 -18.539 -4.306 1.00 0.00 N +ATOM 423 CA THR A 29 10.729 -18.957 -2.972 1.00 0.00 C +ATOM 424 C THR A 29 11.821 -19.770 -2.288 1.00 0.00 C +ATOM 425 O THR A 29 12.130 -19.551 -1.117 1.00 0.00 O +ATOM 426 CB THR A 29 9.429 -19.780 -3.025 1.00 0.00 C +ATOM 427 OG1 THR A 29 8.399 -19.012 -3.662 1.00 0.00 O +ATOM 428 CG2 THR A 29 8.979 -20.158 -1.622 1.00 0.00 C +ATOM 429 H THR A 29 10.561 -18.780 -5.098 1.00 0.00 H +ATOM 430 HA THR A 29 10.547 -18.066 -2.370 1.00 0.00 H +ATOM 431 HB THR A 29 9.596 -20.688 -3.603 1.00 0.00 H +ATOM 432 HG1 THR A 29 7.596 -19.535 -3.713 1.00 0.00 H +ATOM 433 1HG2 THR A 29 8.059 -20.740 -1.679 1.00 0.00 H +ATOM 434 2HG2 THR A 29 9.755 -20.752 -1.139 1.00 0.00 H +ATOM 435 3HG2 THR A 29 8.801 -19.254 -1.041 1.00 0.00 H +ATOM 436 N LYS A 30 12.403 -20.709 -3.027 1.00 0.00 N +ATOM 437 CA LYS A 30 13.415 -21.601 -2.474 1.00 0.00 C +ATOM 438 C LYS A 30 14.703 -20.849 -2.166 1.00 0.00 C +ATOM 439 O LYS A 30 15.340 -21.084 -1.139 1.00 0.00 O +ATOM 440 CB LYS A 30 13.697 -22.754 -3.439 1.00 0.00 C +ATOM 441 CG LYS A 30 12.572 -23.775 -3.545 1.00 0.00 C +ATOM 442 CD LYS A 30 12.944 -24.910 -4.487 1.00 0.00 C +ATOM 443 CE LYS A 30 11.829 -25.941 -4.580 1.00 0.00 C +ATOM 444 NZ LYS A 30 11.678 -26.714 -3.317 1.00 0.00 N +ATOM 445 H LYS A 30 12.137 -20.807 -3.996 1.00 0.00 H +ATOM 446 HA LYS A 30 13.038 -22.014 -1.538 1.00 0.00 H +ATOM 447 1HB LYS A 30 13.883 -22.356 -4.437 1.00 0.00 H +ATOM 448 2HB LYS A 30 14.598 -23.280 -3.123 1.00 0.00 H +ATOM 449 1HG LYS A 30 12.361 -24.188 -2.558 1.00 0.00 H +ATOM 450 2HG LYS A 30 11.672 -23.287 -3.916 1.00 0.00 H +ATOM 451 1HD LYS A 30 13.140 -24.509 -5.482 1.00 0.00 H +ATOM 452 2HD LYS A 30 13.849 -25.400 -4.128 1.00 0.00 H +ATOM 453 1HE LYS A 30 10.887 -25.440 -4.799 1.00 0.00 H +ATOM 454 2HE LYS A 30 12.042 -26.636 -5.392 1.00 0.00 H +ATOM 455 1HZ LYS A 30 10.931 -27.385 -3.419 1.00 0.00 H +ATOM 456 2HZ LYS A 30 12.541 -27.199 -3.113 1.00 0.00 H +ATOM 457 3HZ LYS A 30 11.461 -26.082 -2.559 1.00 0.00 H +ATOM 458 N GLU A 31 15.082 -19.943 -3.061 1.00 0.00 N +ATOM 459 CA GLU A 31 16.287 -19.142 -2.877 1.00 0.00 C +ATOM 460 C GLU A 31 16.181 -18.264 -1.637 1.00 0.00 C +ATOM 461 O GLU A 31 17.150 -18.103 -0.894 1.00 0.00 O +ATOM 462 CB GLU A 31 16.541 -18.271 -4.110 1.00 0.00 C +ATOM 463 CG GLU A 31 17.099 -19.026 -5.308 1.00 0.00 C +ATOM 464 CD GLU A 31 17.131 -18.194 -6.560 1.00 0.00 C +ATOM 465 OE1 GLU A 31 16.174 -17.504 -6.817 1.00 0.00 O +ATOM 466 OE2 GLU A 31 18.115 -18.248 -7.260 1.00 0.00 O +ATOM 467 H GLU A 31 14.522 -19.806 -3.889 1.00 0.00 H +ATOM 468 HA GLU A 31 17.134 -19.816 -2.745 1.00 0.00 H +ATOM 469 1HB GLU A 31 15.610 -17.796 -4.418 1.00 0.00 H +ATOM 470 2HB GLU A 31 17.245 -17.479 -3.856 1.00 0.00 H +ATOM 471 1HG GLU A 31 18.113 -19.354 -5.078 1.00 0.00 H +ATOM 472 2HG GLU A 31 16.491 -19.912 -5.482 1.00 0.00 H +ATOM 473 N LEU A 32 14.999 -17.699 -1.417 1.00 0.00 N +ATOM 474 CA LEU A 32 14.739 -16.906 -0.222 1.00 0.00 C +ATOM 475 C LEU A 32 14.966 -17.724 1.043 1.00 0.00 C +ATOM 476 O LEU A 32 15.657 -17.285 1.962 1.00 0.00 O +ATOM 477 CB LEU A 32 13.301 -16.373 -0.241 1.00 0.00 C +ATOM 478 CG LEU A 32 13.030 -15.225 -1.222 1.00 0.00 C +ATOM 479 CD1 LEU A 32 11.534 -14.950 -1.283 1.00 0.00 C +ATOM 480 CD2 LEU A 32 13.796 -13.987 -0.778 1.00 0.00 C +ATOM 481 H LEU A 32 14.261 -17.822 -2.096 1.00 0.00 H +ATOM 482 HA LEU A 32 15.426 -16.060 -0.212 1.00 0.00 H +ATOM 483 1HB LEU A 32 12.630 -17.192 -0.497 1.00 0.00 H +ATOM 484 2HB LEU A 32 13.047 -16.022 0.759 1.00 0.00 H +ATOM 485 HG LEU A 32 13.357 -15.514 -2.221 1.00 0.00 H +ATOM 486 1HD1 LEU A 32 11.342 -14.134 -1.980 1.00 0.00 H +ATOM 487 2HD1 LEU A 32 11.013 -15.846 -1.622 1.00 0.00 H +ATOM 488 3HD1 LEU A 32 11.174 -14.673 -0.293 1.00 0.00 H +ATOM 489 1HD2 LEU A 32 13.604 -13.171 -1.476 1.00 0.00 H +ATOM 490 2HD2 LEU A 32 13.468 -13.695 0.220 1.00 0.00 H +ATOM 491 3HD2 LEU A 32 14.863 -14.206 -0.761 1.00 0.00 H +ATOM 492 N GLY A 33 14.382 -18.917 1.083 1.00 0.00 N +ATOM 493 CA GLY A 33 14.526 -19.803 2.232 1.00 0.00 C +ATOM 494 C GLY A 33 15.988 -20.157 2.474 1.00 0.00 C +ATOM 495 O GLY A 33 16.429 -20.263 3.618 1.00 0.00 O +ATOM 496 H GLY A 33 13.823 -19.217 0.297 1.00 0.00 H +ATOM 497 1HA GLY A 33 14.113 -19.320 3.118 1.00 0.00 H +ATOM 498 2HA GLY A 33 13.951 -20.712 2.064 1.00 0.00 H +ATOM 499 N THR A 34 16.735 -20.339 1.390 1.00 0.00 N +ATOM 500 CA THR A 34 18.151 -20.670 1.483 1.00 0.00 C +ATOM 501 C THR A 34 18.944 -19.528 2.106 1.00 0.00 C +ATOM 502 O THR A 34 19.793 -19.748 2.970 1.00 0.00 O +ATOM 503 CB THR A 34 18.734 -21.008 0.098 1.00 0.00 C +ATOM 504 OG1 THR A 34 18.051 -22.146 -0.445 1.00 0.00 O +ATOM 505 CG2 THR A 34 20.219 -21.316 0.204 1.00 0.00 C +ATOM 506 H THR A 34 16.310 -20.245 0.479 1.00 0.00 H +ATOM 507 HA THR A 34 18.261 -21.545 2.124 1.00 0.00 H +ATOM 508 HB THR A 34 18.591 -20.162 -0.573 1.00 0.00 H +ATOM 509 HG1 THR A 34 17.125 -21.930 -0.578 1.00 0.00 H +ATOM 510 1HG2 THR A 34 20.614 -21.552 -0.784 1.00 0.00 H +ATOM 511 2HG2 THR A 34 20.743 -20.448 0.606 1.00 0.00 H +ATOM 512 3HG2 THR A 34 20.368 -22.168 0.867 1.00 0.00 H +ATOM 513 N VAL A 35 18.662 -18.308 1.663 1.00 0.00 N +ATOM 514 CA VAL A 35 19.440 -17.145 2.073 1.00 0.00 C +ATOM 515 C VAL A 35 19.072 -16.707 3.485 1.00 0.00 C +ATOM 516 O VAL A 35 19.931 -16.277 4.256 1.00 0.00 O +ATOM 517 CB VAL A 35 19.207 -15.975 1.099 1.00 0.00 C +ATOM 518 CG1 VAL A 35 19.851 -14.703 1.630 1.00 0.00 C +ATOM 519 CG2 VAL A 35 19.760 -16.327 -0.274 1.00 0.00 C +ATOM 520 H VAL A 35 17.889 -18.182 1.025 1.00 0.00 H +ATOM 521 HA VAL A 35 20.497 -17.411 2.054 1.00 0.00 H +ATOM 522 HB VAL A 35 18.137 -15.785 1.022 1.00 0.00 H +ATOM 523 1HG1 VAL A 35 19.677 -13.887 0.929 1.00 0.00 H +ATOM 524 2HG1 VAL A 35 19.415 -14.450 2.596 1.00 0.00 H +ATOM 525 3HG1 VAL A 35 20.924 -14.859 1.745 1.00 0.00 H +ATOM 526 1HG2 VAL A 35 19.592 -15.496 -0.958 1.00 0.00 H +ATOM 527 2HG2 VAL A 35 20.830 -16.522 -0.196 1.00 0.00 H +ATOM 528 3HG2 VAL A 35 19.256 -17.216 -0.652 1.00 0.00 H +ATOM 529 N MET A 36 17.791 -16.817 3.819 1.00 0.00 N +ATOM 530 CA MET A 36 17.300 -16.397 5.126 1.00 0.00 C +ATOM 531 C MET A 36 18.074 -17.074 6.249 1.00 0.00 C +ATOM 532 O MET A 36 18.129 -16.569 7.371 1.00 0.00 O +ATOM 533 CB MET A 36 15.808 -16.697 5.251 1.00 0.00 C +ATOM 534 CG MET A 36 14.905 -15.721 4.509 1.00 0.00 C +ATOM 535 SD MET A 36 14.967 -14.055 5.199 1.00 0.00 S +ATOM 536 CE MET A 36 14.139 -14.306 6.766 1.00 0.00 C +ATOM 537 H MET A 36 17.140 -17.203 3.150 1.00 0.00 H +ATOM 538 HA MET A 36 17.451 -15.322 5.222 1.00 0.00 H +ATOM 539 1HB MET A 36 15.605 -17.696 4.868 1.00 0.00 H +ATOM 540 2HB MET A 36 15.521 -16.684 6.303 1.00 0.00 H +ATOM 541 1HG MET A 36 15.204 -15.672 3.463 1.00 0.00 H +ATOM 542 2HG MET A 36 13.875 -16.073 4.553 1.00 0.00 H +ATOM 543 1HE MET A 36 14.098 -13.363 7.311 1.00 0.00 H +ATOM 544 2HE MET A 36 13.125 -14.668 6.588 1.00 0.00 H +ATOM 545 3HE MET A 36 14.688 -15.042 7.354 1.00 0.00 H +ATOM 546 N ARG A 37 18.673 -18.220 5.941 1.00 0.00 N +ATOM 547 CA ARG A 37 19.470 -18.954 6.917 1.00 0.00 C +ATOM 548 C ARG A 37 20.622 -18.105 7.438 1.00 0.00 C +ATOM 549 O ARG A 37 21.080 -18.288 8.566 1.00 0.00 O +ATOM 550 CB ARG A 37 20.022 -20.232 6.303 1.00 0.00 C +ATOM 551 CG ARG A 37 18.973 -21.268 5.931 1.00 0.00 C +ATOM 552 CD ARG A 37 19.593 -22.549 5.506 1.00 0.00 C +ATOM 553 NE ARG A 37 20.434 -22.382 4.333 1.00 0.00 N +ATOM 554 CZ ARG A 37 21.332 -23.288 3.899 1.00 0.00 C +ATOM 555 NH1 ARG A 37 21.492 -24.418 4.551 1.00 0.00 N +ATOM 556 NH2 ARG A 37 22.051 -23.041 2.818 1.00 0.00 N +ATOM 557 H ARG A 37 18.573 -18.591 5.007 1.00 0.00 H +ATOM 558 HA ARG A 37 18.828 -19.221 7.757 1.00 0.00 H +ATOM 559 1HB ARG A 37 20.581 -19.991 5.401 1.00 0.00 H +ATOM 560 2HB ARG A 37 20.715 -20.701 7.002 1.00 0.00 H +ATOM 561 1HG ARG A 37 18.334 -21.465 6.793 1.00 0.00 H +ATOM 562 2HG ARG A 37 18.365 -20.891 5.108 1.00 0.00 H +ATOM 563 1HD ARG A 37 20.209 -22.941 6.315 1.00 0.00 H +ATOM 564 2HD ARG A 37 18.811 -23.269 5.265 1.00 0.00 H +ATOM 565 HE ARG A 37 20.340 -21.524 3.805 1.00 0.00 H +ATOM 566 1HH1 ARG A 37 20.942 -24.607 5.377 1.00 0.00 H +ATOM 567 2HH1 ARG A 37 22.165 -25.098 4.226 1.00 0.00 H +ATOM 568 1HH2 ARG A 37 21.928 -22.172 2.317 1.00 0.00 H +ATOM 569 2HH2 ARG A 37 22.723 -23.720 2.493 1.00 0.00 H +ATOM 570 N SER A 38 21.088 -17.176 6.609 1.00 0.00 N +ATOM 571 CA SER A 38 22.220 -16.330 6.966 1.00 0.00 C +ATOM 572 C SER A 38 21.811 -15.252 7.961 1.00 0.00 C +ATOM 573 O SER A 38 22.653 -14.515 8.474 1.00 0.00 O +ATOM 574 CB SER A 38 22.803 -15.688 5.722 1.00 0.00 C +ATOM 575 OG SER A 38 23.398 -16.648 4.893 1.00 0.00 O +ATOM 576 H SER A 38 20.645 -17.053 5.710 1.00 0.00 H +ATOM 577 HA SER A 38 22.985 -16.954 7.431 1.00 0.00 H +ATOM 578 1HB SER A 38 22.015 -15.169 5.177 1.00 0.00 H +ATOM 579 2HB SER A 38 23.545 -14.944 6.011 1.00 0.00 H +ATOM 580 HG SER A 38 24.305 -16.733 5.195 1.00 0.00 H +ATOM 581 N LEU A 39 20.513 -15.165 8.231 1.00 0.00 N +ATOM 582 CA LEU A 39 20.001 -14.254 9.247 1.00 0.00 C +ATOM 583 C LEU A 39 19.652 -14.999 10.529 1.00 0.00 C +ATOM 584 O LEU A 39 19.119 -14.415 11.473 1.00 0.00 O +ATOM 585 CB LEU A 39 18.762 -13.518 8.723 1.00 0.00 C +ATOM 586 CG LEU A 39 18.976 -12.666 7.466 1.00 0.00 C +ATOM 587 CD1 LEU A 39 17.655 -12.035 7.047 1.00 0.00 C +ATOM 588 CD2 LEU A 39 20.026 -11.601 7.747 1.00 0.00 C +ATOM 589 H LEU A 39 19.864 -15.745 7.718 1.00 0.00 H +ATOM 590 HA LEU A 39 20.774 -13.521 9.476 1.00 0.00 H +ATOM 591 1HB LEU A 39 17.990 -14.252 8.498 1.00 0.00 H +ATOM 592 2HB LEU A 39 18.390 -12.861 9.509 1.00 0.00 H +ATOM 593 HG LEU A 39 19.316 -13.303 6.648 1.00 0.00 H +ATOM 594 1HD1 LEU A 39 17.808 -11.430 6.154 1.00 0.00 H +ATOM 595 2HD1 LEU A 39 16.929 -12.820 6.834 1.00 0.00 H +ATOM 596 3HD1 LEU A 39 17.282 -11.404 7.853 1.00 0.00 H +ATOM 597 1HD2 LEU A 39 20.179 -10.996 6.853 1.00 0.00 H +ATOM 598 2HD2 LEU A 39 19.687 -10.962 8.564 1.00 0.00 H +ATOM 599 3HD2 LEU A 39 20.964 -12.079 8.027 1.00 0.00 H +ATOM 600 N GLY A 40 19.955 -16.293 10.557 1.00 0.00 N +ATOM 601 CA GLY A 40 19.623 -17.133 11.702 1.00 0.00 C +ATOM 602 C GLY A 40 18.161 -17.556 11.668 1.00 0.00 C +ATOM 603 O GLY A 40 17.638 -18.096 12.644 1.00 0.00 O +ATOM 604 H GLY A 40 20.428 -16.704 9.765 1.00 0.00 H +ATOM 605 1HA GLY A 40 20.262 -18.017 11.702 1.00 0.00 H +ATOM 606 2HA GLY A 40 19.828 -16.589 12.623 1.00 0.00 H +ATOM 607 N GLN A 41 17.504 -17.308 10.540 1.00 0.00 N +ATOM 608 CA GLN A 41 16.072 -17.554 10.418 1.00 0.00 C +ATOM 609 C GLN A 41 15.788 -18.688 9.441 1.00 0.00 C +ATOM 610 O GLN A 41 16.516 -18.876 8.466 1.00 0.00 O +ATOM 611 CB GLN A 41 15.347 -16.283 9.967 1.00 0.00 C +ATOM 612 CG GLN A 41 15.401 -15.145 10.973 1.00 0.00 C +ATOM 613 CD GLN A 41 14.982 -13.818 10.369 1.00 0.00 C +ATOM 614 OE1 GLN A 41 15.814 -13.060 9.863 1.00 0.00 O +ATOM 615 NE2 GLN A 41 13.687 -13.530 10.418 1.00 0.00 N +ATOM 616 H GLN A 41 18.009 -16.941 9.747 1.00 0.00 H +ATOM 617 HA GLN A 41 15.686 -17.847 11.394 1.00 0.00 H +ATOM 618 1HB GLN A 41 15.783 -15.927 9.033 1.00 0.00 H +ATOM 619 2HB GLN A 41 14.299 -16.511 9.773 1.00 0.00 H +ATOM 620 1HG GLN A 41 14.728 -15.372 11.799 1.00 0.00 H +ATOM 621 2HG GLN A 41 16.423 -15.047 11.340 1.00 0.00 H +ATOM 622 1HE2 GLN A 41 13.351 -12.668 10.035 1.00 0.00 H +ATOM 623 2HE2 GLN A 41 13.046 -14.173 10.837 1.00 0.00 H +ATOM 624 N ASN A 42 14.727 -19.441 9.709 1.00 0.00 N +ATOM 625 CA ASN A 42 14.389 -20.605 8.898 1.00 0.00 C +ATOM 626 C ASN A 42 12.900 -20.641 8.579 1.00 0.00 C +ATOM 627 O ASN A 42 12.181 -21.532 9.029 1.00 0.00 O +ATOM 628 CB ASN A 42 14.817 -21.883 9.595 1.00 0.00 C +ATOM 629 CG ASN A 42 16.305 -21.960 9.800 1.00 0.00 C +ATOM 630 OD1 ASN A 42 17.053 -22.316 8.882 1.00 0.00 O +ATOM 631 ND2 ASN A 42 16.748 -21.632 10.987 1.00 0.00 N +ATOM 632 H ASN A 42 14.139 -19.201 10.494 1.00 0.00 H +ATOM 633 HA ASN A 42 14.922 -20.531 7.949 1.00 0.00 H +ATOM 634 1HB ASN A 42 14.324 -21.951 10.566 1.00 0.00 H +ATOM 635 2HB ASN A 42 14.499 -22.743 9.005 1.00 0.00 H +ATOM 636 1HD2 ASN A 42 17.729 -21.665 11.180 1.00 0.00 H +ATOM 637 2HD2 ASN A 42 16.107 -21.350 11.699 1.00 0.00 H +ATOM 638 N PRO A 43 12.444 -19.666 7.800 1.00 0.00 N +ATOM 639 CA PRO A 43 11.052 -19.617 7.370 1.00 0.00 C +ATOM 640 C PRO A 43 10.742 -20.733 6.381 1.00 0.00 C +ATOM 641 O PRO A 43 11.629 -21.218 5.679 1.00 0.00 O +ATOM 642 CB PRO A 43 10.941 -18.236 6.716 1.00 0.00 C +ATOM 643 CG PRO A 43 12.318 -17.955 6.219 1.00 0.00 C +ATOM 644 CD PRO A 43 13.222 -18.521 7.281 1.00 0.00 C +ATOM 645 HA PRO A 43 10.398 -19.689 8.252 1.00 0.00 H +ATOM 646 1HB PRO A 43 10.192 -18.260 5.911 1.00 0.00 H +ATOM 647 2HB PRO A 43 10.595 -17.497 7.455 1.00 0.00 H +ATOM 648 1HG PRO A 43 12.470 -18.427 5.237 1.00 0.00 H +ATOM 649 2HG PRO A 43 12.457 -16.873 6.077 1.00 0.00 H +ATOM 650 1HD PRO A 43 14.168 -18.846 6.823 1.00 0.00 H +ATOM 651 2HD PRO A 43 13.406 -17.758 8.051 1.00 0.00 H +ATOM 652 N THR A 44 9.477 -21.137 6.329 1.00 0.00 N +ATOM 653 CA THR A 44 9.046 -22.195 5.423 1.00 0.00 C +ATOM 654 C THR A 44 8.759 -21.645 4.031 1.00 0.00 C +ATOM 655 O THR A 44 8.599 -20.438 3.851 1.00 0.00 O +ATOM 656 CB THR A 44 7.797 -22.914 5.963 1.00 0.00 C +ATOM 657 OG1 THR A 44 6.696 -21.996 6.009 1.00 0.00 O +ATOM 658 CG2 THR A 44 8.056 -23.457 7.360 1.00 0.00 C +ATOM 659 H THR A 44 8.796 -20.699 6.933 1.00 0.00 H +ATOM 660 HA THR A 44 9.852 -22.925 5.336 1.00 0.00 H +ATOM 661 HB THR A 44 7.536 -23.739 5.301 1.00 0.00 H +ATOM 662 HG1 THR A 44 6.603 -21.654 6.901 1.00 0.00 H +ATOM 663 1HG2 THR A 44 7.163 -23.962 7.726 1.00 0.00 H +ATOM 664 2HG2 THR A 44 8.885 -24.164 7.326 1.00 0.00 H +ATOM 665 3HG2 THR A 44 8.308 -22.636 8.029 1.00 0.00 H +ATOM 666 N GLU A 45 8.694 -22.538 3.050 1.00 0.00 N +ATOM 667 CA GLU A 45 8.294 -22.164 1.699 1.00 0.00 C +ATOM 668 C GLU A 45 6.873 -21.616 1.677 1.00 0.00 C +ATOM 669 O GLU A 45 6.559 -20.706 0.909 1.00 0.00 O +ATOM 670 CB GLU A 45 8.401 -23.366 0.758 1.00 0.00 C +ATOM 671 CG GLU A 45 9.828 -23.798 0.450 1.00 0.00 C +ATOM 672 CD GLU A 45 9.895 -24.950 -0.514 1.00 0.00 C +ATOM 673 OE1 GLU A 45 8.867 -25.502 -0.823 1.00 0.00 O +ATOM 674 OE2 GLU A 45 10.977 -25.278 -0.941 1.00 0.00 O +ATOM 675 H GLU A 45 8.929 -23.501 3.244 1.00 0.00 H +ATOM 676 HA GLU A 45 8.965 -21.381 1.343 1.00 0.00 H +ATOM 677 1HB GLU A 45 7.881 -24.218 1.196 1.00 0.00 H +ATOM 678 2HB GLU A 45 7.911 -23.134 -0.187 1.00 0.00 H +ATOM 679 1HG GLU A 45 10.369 -22.953 0.026 1.00 0.00 H +ATOM 680 2HG GLU A 45 10.320 -24.080 1.380 1.00 0.00 H +ATOM 681 N ALA A 46 6.016 -22.175 2.525 1.00 0.00 N +ATOM 682 CA ALA A 46 4.633 -21.722 2.627 1.00 0.00 C +ATOM 683 C ALA A 46 4.560 -20.274 3.092 1.00 0.00 C +ATOM 684 O ALA A 46 3.795 -19.476 2.550 1.00 0.00 O +ATOM 685 CB ALA A 46 3.850 -22.621 3.572 1.00 0.00 C +ATOM 686 H ALA A 46 6.330 -22.932 3.115 1.00 0.00 H +ATOM 687 HA ALA A 46 4.185 -21.778 1.635 1.00 0.00 H +ATOM 688 1HB ALA A 46 2.820 -22.271 3.638 1.00 0.00 H +ATOM 689 2HB ALA A 46 3.862 -23.644 3.195 1.00 0.00 H +ATOM 690 3HB ALA A 46 4.305 -22.594 4.561 1.00 0.00 H +ATOM 691 N GLU A 47 5.361 -19.940 4.098 1.00 0.00 N +ATOM 692 CA GLU A 47 5.407 -18.580 4.622 1.00 0.00 C +ATOM 693 C GLU A 47 5.950 -17.607 3.583 1.00 0.00 C +ATOM 694 O GLU A 47 5.432 -16.503 3.421 1.00 0.00 O +ATOM 695 CB GLU A 47 6.266 -18.524 5.887 1.00 0.00 C +ATOM 696 CG GLU A 47 5.619 -19.147 7.115 1.00 0.00 C +ATOM 697 CD GLU A 47 6.562 -19.258 8.280 1.00 0.00 C +ATOM 698 OE1 GLU A 47 7.660 -19.724 8.089 1.00 0.00 O +ATOM 699 OE2 GLU A 47 6.185 -18.877 9.363 1.00 0.00 O +ATOM 700 H GLU A 47 5.953 -20.646 4.511 1.00 0.00 H +ATOM 701 HA GLU A 47 4.391 -18.272 4.876 1.00 0.00 H +ATOM 702 1HB GLU A 47 7.210 -19.039 5.708 1.00 0.00 H +ATOM 703 2HB GLU A 47 6.500 -17.485 6.122 1.00 0.00 H +ATOM 704 1HG GLU A 47 4.765 -18.538 7.411 1.00 0.00 H +ATOM 705 2HG GLU A 47 5.251 -20.138 6.855 1.00 0.00 H +ATOM 706 N LEU A 48 6.999 -18.025 2.881 1.00 0.00 N +ATOM 707 CA LEU A 48 7.630 -17.182 1.872 1.00 0.00 C +ATOM 708 C LEU A 48 6.736 -17.025 0.649 1.00 0.00 C +ATOM 709 O LEU A 48 6.633 -15.938 0.079 1.00 0.00 O +ATOM 710 CB LEU A 48 8.980 -17.777 1.454 1.00 0.00 C +ATOM 711 CG LEU A 48 10.082 -17.742 2.521 1.00 0.00 C +ATOM 712 CD1 LEU A 48 11.239 -18.630 2.086 1.00 0.00 C +ATOM 713 CD2 LEU A 48 10.541 -16.307 2.729 1.00 0.00 C +ATOM 714 H LEU A 48 7.368 -18.949 3.051 1.00 0.00 H +ATOM 715 HA LEU A 48 7.799 -16.196 2.303 1.00 0.00 H +ATOM 716 1HB LEU A 48 8.828 -18.817 1.169 1.00 0.00 H +ATOM 717 2HB LEU A 48 9.345 -17.233 0.583 1.00 0.00 H +ATOM 718 HG LEU A 48 9.692 -18.139 3.459 1.00 0.00 H +ATOM 719 1HD1 LEU A 48 12.022 -18.606 2.844 1.00 0.00 H +ATOM 720 2HD1 LEU A 48 10.887 -19.654 1.963 1.00 0.00 H +ATOM 721 3HD1 LEU A 48 11.640 -18.268 1.139 1.00 0.00 H +ATOM 722 1HD2 LEU A 48 11.324 -16.282 3.489 1.00 0.00 H +ATOM 723 2HD2 LEU A 48 10.932 -15.911 1.792 1.00 0.00 H +ATOM 724 3HD2 LEU A 48 9.698 -15.699 3.057 1.00 0.00 H +ATOM 725 N GLN A 49 6.092 -18.116 0.248 1.00 0.00 N +ATOM 726 CA GLN A 49 5.200 -18.099 -0.904 1.00 0.00 C +ATOM 727 C GLN A 49 3.984 -17.218 -0.647 1.00 0.00 C +ATOM 728 O GLN A 49 3.516 -16.513 -1.541 1.00 0.00 O +ATOM 729 CB GLN A 49 4.751 -19.520 -1.255 1.00 0.00 C +ATOM 730 CG GLN A 49 3.989 -19.627 -2.565 1.00 0.00 C +ATOM 731 CD GLN A 49 4.853 -19.292 -3.766 1.00 0.00 C +ATOM 732 OE1 GLN A 49 5.928 -19.869 -3.955 1.00 0.00 O +ATOM 733 NE2 GLN A 49 4.389 -18.356 -4.586 1.00 0.00 N +ATOM 734 H GLN A 49 6.224 -18.979 0.756 1.00 0.00 H +ATOM 735 HA GLN A 49 5.741 -17.685 -1.755 1.00 0.00 H +ATOM 736 1HB GLN A 49 5.622 -20.172 -1.319 1.00 0.00 H +ATOM 737 2HB GLN A 49 4.111 -19.906 -0.462 1.00 0.00 H +ATOM 738 1HG GLN A 49 3.625 -20.647 -2.680 1.00 0.00 H +ATOM 739 2HG GLN A 49 3.150 -18.931 -2.544 1.00 0.00 H +ATOM 740 1HE2 GLN A 49 4.915 -18.094 -5.396 1.00 0.00 H +ATOM 741 2HE2 GLN A 49 3.512 -17.914 -4.396 1.00 0.00 H +ATOM 742 N ASP A 50 3.476 -17.263 0.580 1.00 0.00 N +ATOM 743 CA ASP A 50 2.397 -16.376 0.995 1.00 0.00 C +ATOM 744 C ASP A 50 2.798 -14.914 0.849 1.00 0.00 C +ATOM 745 O ASP A 50 2.042 -14.103 0.315 1.00 0.00 O +ATOM 746 CB ASP A 50 1.998 -16.658 2.446 1.00 0.00 C +ATOM 747 CG ASP A 50 0.799 -15.837 2.902 1.00 0.00 C +ATOM 748 OD1 ASP A 50 -0.263 -16.019 2.355 1.00 0.00 O +ATOM 749 OD2 ASP A 50 0.957 -15.036 3.791 1.00 0.00 O +ATOM 750 H ASP A 50 3.847 -17.930 1.242 1.00 0.00 H +ATOM 751 HA ASP A 50 1.533 -16.558 0.355 1.00 0.00 H +ATOM 752 1HB ASP A 50 1.759 -17.716 2.558 1.00 0.00 H +ATOM 753 2HB ASP A 50 2.840 -16.441 3.104 1.00 0.00 H +ATOM 754 N MET A 51 3.994 -14.583 1.326 1.00 0.00 N +ATOM 755 CA MET A 51 4.540 -13.241 1.162 1.00 0.00 C +ATOM 756 C MET A 51 4.600 -12.847 -0.308 1.00 0.00 C +ATOM 757 O MET A 51 4.180 -11.753 -0.685 1.00 0.00 O +ATOM 758 CB MET A 51 5.927 -13.155 1.795 1.00 0.00 C +ATOM 759 CG MET A 51 6.611 -11.805 1.631 1.00 0.00 C +ATOM 760 SD MET A 51 7.478 -11.651 0.057 1.00 0.00 S +ATOM 761 CE MET A 51 8.813 -12.821 0.290 1.00 0.00 C +ATOM 762 H MET A 51 4.538 -15.280 1.814 1.00 0.00 H +ATOM 763 HA MET A 51 3.880 -12.536 1.666 1.00 0.00 H +ATOM 764 1HB MET A 51 5.854 -13.366 2.861 1.00 0.00 H +ATOM 765 2HB MET A 51 6.576 -13.914 1.355 1.00 0.00 H +ATOM 766 1HG MET A 51 5.868 -11.011 1.695 1.00 0.00 H +ATOM 767 2HG MET A 51 7.331 -11.662 2.437 1.00 0.00 H +ATOM 768 1HE MET A 51 9.440 -12.841 -0.601 1.00 0.00 H +ATOM 769 2HE MET A 51 9.413 -12.523 1.151 1.00 0.00 H +ATOM 770 3HE MET A 51 8.399 -13.815 0.464 1.00 0.00 H +ATOM 771 N ILE A 52 5.125 -13.744 -1.135 1.00 0.00 N +ATOM 772 CA ILE A 52 5.241 -13.491 -2.566 1.00 0.00 C +ATOM 773 C ILE A 52 3.874 -13.261 -3.197 1.00 0.00 C +ATOM 774 O ILE A 52 3.689 -12.327 -3.977 1.00 0.00 O +ATOM 775 CB ILE A 52 5.944 -14.663 -3.276 1.00 0.00 C +ATOM 776 CG1 ILE A 52 7.418 -14.728 -2.867 1.00 0.00 C +ATOM 777 CG2 ILE A 52 5.812 -14.528 -4.785 1.00 0.00 C +ATOM 778 CD1 ILE A 52 8.103 -16.019 -3.254 1.00 0.00 C +ATOM 779 H ILE A 52 5.453 -14.624 -0.763 1.00 0.00 H +ATOM 780 HA ILE A 52 5.839 -12.592 -2.712 1.00 0.00 H +ATOM 781 HB ILE A 52 5.489 -15.603 -2.964 1.00 0.00 H +ATOM 782 1HG1 ILE A 52 7.960 -13.903 -3.328 1.00 0.00 H +ATOM 783 2HG1 ILE A 52 7.502 -14.610 -1.787 1.00 0.00 H +ATOM 784 1HG2 ILE A 52 6.315 -15.363 -5.271 1.00 0.00 H +ATOM 785 2HG2 ILE A 52 4.758 -14.529 -5.059 1.00 0.00 H +ATOM 786 3HG2 ILE A 52 6.270 -13.592 -5.108 1.00 0.00 H +ATOM 787 1HD1 ILE A 52 9.144 -15.990 -2.931 1.00 0.00 H +ATOM 788 2HD1 ILE A 52 7.597 -16.858 -2.774 1.00 0.00 H +ATOM 789 3HD1 ILE A 52 8.063 -16.142 -4.336 1.00 0.00 H +ATOM 790 N ASN A 53 2.918 -14.119 -2.856 1.00 0.00 N +ATOM 791 CA ASN A 53 1.580 -14.043 -3.430 1.00 0.00 C +ATOM 792 C ASN A 53 0.898 -12.730 -3.067 1.00 0.00 C +ATOM 793 O ASN A 53 0.233 -12.114 -3.900 1.00 0.00 O +ATOM 794 CB ASN A 53 0.739 -15.224 -2.980 1.00 0.00 C +ATOM 795 CG ASN A 53 1.218 -16.527 -3.556 1.00 0.00 C +ATOM 796 OD1 ASN A 53 1.981 -16.547 -4.529 1.00 0.00 O +ATOM 797 ND2 ASN A 53 0.786 -17.617 -2.974 1.00 0.00 N +ATOM 798 H ASN A 53 3.124 -14.841 -2.181 1.00 0.00 H +ATOM 799 HA ASN A 53 1.668 -14.073 -4.517 1.00 0.00 H +ATOM 800 1HB ASN A 53 0.759 -15.292 -1.891 1.00 0.00 H +ATOM 801 2HB ASN A 53 -0.297 -15.067 -3.279 1.00 0.00 H +ATOM 802 1HD2 ASN A 53 1.072 -18.513 -3.314 1.00 0.00 H +ATOM 803 2HD2 ASN A 53 0.170 -17.554 -2.189 1.00 0.00 H +ATOM 804 N GLU A 54 1.067 -12.307 -1.819 1.00 0.00 N +ATOM 805 CA GLU A 54 0.430 -11.090 -1.330 1.00 0.00 C +ATOM 806 C GLU A 54 1.124 -9.848 -1.873 1.00 0.00 C +ATOM 807 O GLU A 54 0.473 -8.923 -2.359 1.00 0.00 O +ATOM 808 CB GLU A 54 0.437 -11.062 0.200 1.00 0.00 C +ATOM 809 CG GLU A 54 -0.227 -9.835 0.809 1.00 0.00 C +ATOM 810 CD GLU A 54 -0.248 -9.868 2.312 1.00 0.00 C +ATOM 811 OE1 GLU A 54 -0.646 -10.868 2.860 1.00 0.00 O +ATOM 812 OE2 GLU A 54 0.133 -8.891 2.913 1.00 0.00 O +ATOM 813 H GLU A 54 1.653 -12.841 -1.193 1.00 0.00 H +ATOM 814 HA GLU A 54 -0.605 -11.079 -1.675 1.00 0.00 H +ATOM 815 1HB GLU A 54 -0.077 -11.944 0.582 1.00 0.00 H +ATOM 816 2HB GLU A 54 1.465 -11.100 0.560 1.00 0.00 H +ATOM 817 1HG GLU A 54 0.312 -8.945 0.485 1.00 0.00 H +ATOM 818 2HG GLU A 54 -1.248 -9.765 0.437 1.00 0.00 H +ATOM 819 N VAL A 55 2.450 -9.832 -1.788 1.00 0.00 N +ATOM 820 CA VAL A 55 3.225 -8.644 -2.123 1.00 0.00 C +ATOM 821 C VAL A 55 3.178 -8.359 -3.619 1.00 0.00 C +ATOM 822 O VAL A 55 2.785 -7.272 -4.041 1.00 0.00 O +ATOM 823 CB VAL A 55 4.691 -8.820 -1.683 1.00 0.00 C +ATOM 824 CG1 VAL A 55 5.552 -7.694 -2.236 1.00 0.00 C +ATOM 825 CG2 VAL A 55 4.773 -8.867 -0.165 1.00 0.00 C +ATOM 826 H VAL A 55 2.933 -10.665 -1.483 1.00 0.00 H +ATOM 827 HA VAL A 55 2.800 -7.792 -1.591 1.00 0.00 H +ATOM 828 HB VAL A 55 5.075 -9.752 -2.097 1.00 0.00 H +ATOM 829 1HG1 VAL A 55 6.585 -7.835 -1.915 1.00 0.00 H +ATOM 830 2HG1 VAL A 55 5.507 -7.703 -3.325 1.00 0.00 H +ATOM 831 3HG1 VAL A 55 5.185 -6.738 -1.863 1.00 0.00 H +ATOM 832 1HG2 VAL A 55 5.812 -8.992 0.139 1.00 0.00 H +ATOM 833 2HG2 VAL A 55 4.384 -7.937 0.250 1.00 0.00 H +ATOM 834 3HG2 VAL A 55 4.183 -9.705 0.206 1.00 0.00 H +ATOM 835 N ASP A 56 3.581 -9.342 -4.416 1.00 0.00 N +ATOM 836 CA ASP A 56 3.748 -9.146 -5.851 1.00 0.00 C +ATOM 837 C ASP A 56 2.421 -9.287 -6.585 1.00 0.00 C +ATOM 838 O ASP A 56 2.214 -10.241 -7.335 1.00 0.00 O +ATOM 839 CB ASP A 56 4.760 -10.146 -6.416 1.00 0.00 C +ATOM 840 CG ASP A 56 5.187 -9.817 -7.840 1.00 0.00 C +ATOM 841 OD1 ASP A 56 4.552 -8.993 -8.454 1.00 0.00 O +ATOM 842 OD2 ASP A 56 6.143 -10.394 -8.300 1.00 0.00 O +ATOM 843 H ASP A 56 3.777 -10.250 -4.018 1.00 0.00 H +ATOM 844 HA ASP A 56 4.125 -8.136 -6.020 1.00 0.00 H +ATOM 845 1HB ASP A 56 5.646 -10.165 -5.781 1.00 0.00 H +ATOM 846 2HB ASP A 56 4.327 -11.147 -6.403 1.00 0.00 H +ATOM 847 N ALA A 57 1.524 -8.333 -6.364 1.00 0.00 N +ATOM 848 CA ALA A 57 0.166 -8.421 -6.887 1.00 0.00 C +ATOM 849 C ALA A 57 0.166 -8.509 -8.408 1.00 0.00 C +ATOM 850 O ALA A 57 -0.740 -9.088 -9.006 1.00 0.00 O +ATOM 851 CB ALA A 57 -0.659 -7.229 -6.426 1.00 0.00 C +ATOM 852 H ALA A 57 1.789 -7.524 -5.819 1.00 0.00 H +ATOM 853 HA ALA A 57 -0.287 -9.334 -6.500 1.00 0.00 H +ATOM 854 1HB ALA A 57 -1.670 -7.309 -6.825 1.00 0.00 H +ATOM 855 2HB ALA A 57 -0.698 -7.213 -5.337 1.00 0.00 H +ATOM 856 3HB ALA A 57 -0.200 -6.309 -6.785 1.00 0.00 H +ATOM 857 N ASP A 58 1.189 -7.930 -9.029 1.00 0.00 N +ATOM 858 CA ASP A 58 1.252 -7.843 -10.483 1.00 0.00 C +ATOM 859 C ASP A 58 1.908 -9.081 -11.080 1.00 0.00 C +ATOM 860 O ASP A 58 1.767 -9.356 -12.272 1.00 0.00 O +ATOM 861 CB ASP A 58 2.023 -6.592 -10.912 1.00 0.00 C +ATOM 862 CG ASP A 58 1.331 -5.299 -10.502 1.00 0.00 C +ATOM 863 OD1 ASP A 58 0.131 -5.227 -10.623 1.00 0.00 O +ATOM 864 OD2 ASP A 58 2.008 -4.397 -10.072 1.00 0.00 O +ATOM 865 H ASP A 58 1.941 -7.540 -8.479 1.00 0.00 H +ATOM 866 HA ASP A 58 0.236 -7.775 -10.870 1.00 0.00 H +ATOM 867 1HB ASP A 58 3.020 -6.609 -10.470 1.00 0.00 H +ATOM 868 2HB ASP A 58 2.146 -6.594 -11.995 1.00 0.00 H +ATOM 869 N GLY A 59 2.626 -9.825 -10.246 1.00 0.00 N +ATOM 870 CA GLY A 59 3.387 -10.979 -10.709 1.00 0.00 C +ATOM 871 C GLY A 59 4.595 -10.549 -11.531 1.00 0.00 C +ATOM 872 O GLY A 59 4.994 -11.235 -12.473 1.00 0.00 O +ATOM 873 H GLY A 59 2.646 -9.585 -9.265 1.00 0.00 H +ATOM 874 1HA GLY A 59 3.716 -11.567 -9.852 1.00 0.00 H +ATOM 875 2HA GLY A 59 2.743 -11.621 -11.311 1.00 0.00 H +ATOM 876 N ASN A 60 5.175 -9.409 -11.169 1.00 0.00 N +ATOM 877 CA ASN A 60 6.279 -8.837 -11.930 1.00 0.00 C +ATOM 878 C ASN A 60 7.570 -9.609 -11.692 1.00 0.00 C +ATOM 879 O ASN A 60 8.387 -9.766 -12.599 1.00 0.00 O +ATOM 880 CB ASN A 60 6.462 -7.370 -11.583 1.00 0.00 C +ATOM 881 CG ASN A 60 5.391 -6.498 -12.177 1.00 0.00 C +ATOM 882 OD1 ASN A 60 4.734 -6.878 -13.153 1.00 0.00 O +ATOM 883 ND2 ASN A 60 5.202 -5.336 -11.606 1.00 0.00 N +ATOM 884 H ASN A 60 4.841 -8.927 -10.347 1.00 0.00 H +ATOM 885 HA ASN A 60 6.046 -8.916 -12.993 1.00 0.00 H +ATOM 886 1HB ASN A 60 6.454 -7.249 -10.499 1.00 0.00 H +ATOM 887 2HB ASN A 60 7.433 -7.030 -11.943 1.00 0.00 H +ATOM 888 1HD2 ASN A 60 4.502 -4.713 -11.959 1.00 0.00 H +ATOM 889 2HD2 ASN A 60 5.756 -5.070 -10.818 1.00 0.00 H +ATOM 890 N GLY A 61 7.749 -10.090 -10.466 1.00 0.00 N +ATOM 891 CA GLY A 61 8.985 -10.760 -10.079 1.00 0.00 C +ATOM 892 C GLY A 61 10.074 -9.752 -9.735 1.00 0.00 C +ATOM 893 O GLY A 61 11.220 -10.124 -9.485 1.00 0.00 O +ATOM 894 H GLY A 61 7.010 -9.988 -9.785 1.00 0.00 H +ATOM 895 1HA GLY A 61 8.795 -11.404 -9.220 1.00 0.00 H +ATOM 896 2HA GLY A 61 9.321 -11.401 -10.893 1.00 0.00 H +ATOM 897 N THR A 62 9.709 -8.475 -9.725 1.00 0.00 N +ATOM 898 CA THR A 62 10.670 -7.405 -9.484 1.00 0.00 C +ATOM 899 C THR A 62 10.640 -6.954 -8.030 1.00 0.00 C +ATOM 900 O THR A 62 9.725 -6.247 -7.608 1.00 0.00 O +ATOM 901 CB THR A 62 10.401 -6.200 -10.405 1.00 0.00 C +ATOM 902 OG1 THR A 62 10.539 -6.601 -11.774 1.00 0.00 O +ATOM 903 CG2 THR A 62 11.379 -5.074 -10.109 1.00 0.00 C +ATOM 904 H THR A 62 8.740 -8.238 -9.888 1.00 0.00 H +ATOM 905 HA THR A 62 11.670 -7.784 -9.698 1.00 0.00 H +ATOM 906 HB THR A 62 9.384 -5.842 -10.247 1.00 0.00 H +ATOM 907 HG1 THR A 62 10.947 -7.470 -11.813 1.00 0.00 H +ATOM 908 1HG2 THR A 62 11.173 -4.231 -10.768 1.00 0.00 H +ATOM 909 2HG2 THR A 62 11.268 -4.759 -9.071 1.00 0.00 H +ATOM 910 3HG2 THR A 62 12.397 -5.423 -10.275 1.00 0.00 H +ATOM 911 N ILE A 63 11.646 -7.368 -7.266 1.00 0.00 N +ATOM 912 CA ILE A 63 11.683 -7.096 -5.834 1.00 0.00 C +ATOM 913 C ILE A 63 11.898 -5.613 -5.560 1.00 0.00 C +ATOM 914 O ILE A 63 11.572 -5.118 -4.481 1.00 0.00 O +ATOM 915 CB ILE A 63 12.795 -7.912 -5.149 1.00 0.00 C +ATOM 916 CG1 ILE A 63 12.538 -8.003 -3.643 1.00 0.00 C +ATOM 917 CG2 ILE A 63 14.156 -7.291 -5.424 1.00 0.00 C +ATOM 918 CD1 ILE A 63 13.418 -9.008 -2.934 1.00 0.00 C +ATOM 919 H ILE A 63 12.404 -7.883 -7.689 1.00 0.00 H +ATOM 920 HA ILE A 63 10.726 -7.387 -5.403 1.00 0.00 H +ATOM 921 HB ILE A 63 12.787 -8.931 -5.533 1.00 0.00 H +ATOM 922 1HG1 ILE A 63 12.699 -7.027 -3.186 1.00 0.00 H +ATOM 923 2HG1 ILE A 63 11.498 -8.278 -3.467 1.00 0.00 H +ATOM 924 1HG2 ILE A 63 14.930 -7.880 -4.932 1.00 0.00 H +ATOM 925 2HG2 ILE A 63 14.339 -7.277 -6.498 1.00 0.00 H +ATOM 926 3HG2 ILE A 63 14.175 -6.272 -5.039 1.00 0.00 H +ATOM 927 1HD1 ILE A 63 13.177 -9.016 -1.870 1.00 0.00 H +ATOM 928 2HD1 ILE A 63 13.246 -10.001 -3.352 1.00 0.00 H +ATOM 929 3HD1 ILE A 63 14.463 -8.734 -3.066 1.00 0.00 H +ATOM 930 N ASP A 64 12.448 -4.909 -6.543 1.00 0.00 N +ATOM 931 CA ASP A 64 12.905 -3.539 -6.341 1.00 0.00 C +ATOM 932 C ASP A 64 11.745 -2.554 -6.414 1.00 0.00 C +ATOM 933 O ASP A 64 11.912 -1.363 -6.154 1.00 0.00 O +ATOM 934 CB ASP A 64 13.964 -3.168 -7.383 1.00 0.00 C +ATOM 935 CG ASP A 64 15.259 -3.950 -7.216 1.00 0.00 C +ATOM 936 OD1 ASP A 64 15.525 -4.396 -6.125 1.00 0.00 O +ATOM 937 OD2 ASP A 64 15.970 -4.096 -8.181 1.00 0.00 O +ATOM 938 H ASP A 64 12.552 -5.333 -7.454 1.00 0.00 H +ATOM 939 HA ASP A 64 13.352 -3.466 -5.349 1.00 0.00 H +ATOM 940 1HB ASP A 64 13.571 -3.352 -8.383 1.00 0.00 H +ATOM 941 2HB ASP A 64 14.188 -2.103 -7.310 1.00 0.00 H +ATOM 942 N PHE A 65 10.569 -3.059 -6.770 1.00 0.00 N +ATOM 943 CA PHE A 65 9.389 -2.217 -6.925 1.00 0.00 C +ATOM 944 C PHE A 65 9.017 -1.542 -5.611 1.00 0.00 C +ATOM 945 O PHE A 65 8.945 -2.191 -4.568 1.00 0.00 O +ATOM 946 CB PHE A 65 8.206 -3.043 -7.433 1.00 0.00 C +ATOM 947 CG PHE A 65 7.092 -2.216 -8.010 1.00 0.00 C +ATOM 948 CD1 PHE A 65 7.225 -1.621 -9.256 1.00 0.00 C +ATOM 949 CD2 PHE A 65 5.910 -2.031 -7.309 1.00 0.00 C +ATOM 950 CE1 PHE A 65 6.201 -0.859 -9.787 1.00 0.00 C +ATOM 951 CE2 PHE A 65 4.885 -1.272 -7.838 1.00 0.00 C +ATOM 952 CZ PHE A 65 5.031 -0.685 -9.079 1.00 0.00 C +ATOM 953 H PHE A 65 10.490 -4.052 -6.937 1.00 0.00 H +ATOM 954 HA PHE A 65 9.612 -1.440 -7.658 1.00 0.00 H +ATOM 955 1HB PHE A 65 8.548 -3.735 -8.201 1.00 0.00 H +ATOM 956 2HB PHE A 65 7.799 -3.637 -6.615 1.00 0.00 H +ATOM 957 HD1 PHE A 65 8.150 -1.759 -9.816 1.00 0.00 H +ATOM 958 HD2 PHE A 65 5.795 -2.494 -6.328 1.00 0.00 H +ATOM 959 HE1 PHE A 65 6.319 -0.397 -10.767 1.00 0.00 H +ATOM 960 HE2 PHE A 65 3.961 -1.135 -7.277 1.00 0.00 H +ATOM 961 HZ PHE A 65 4.225 -0.084 -9.497 1.00 0.00 H +ATOM 962 N PRO A 66 8.781 -0.236 -5.669 1.00 0.00 N +ATOM 963 CA PRO A 66 8.534 0.551 -4.467 1.00 0.00 C +ATOM 964 C PRO A 66 7.474 -0.101 -3.589 1.00 0.00 C +ATOM 965 O PRO A 66 7.721 -0.403 -2.422 1.00 0.00 O +ATOM 966 CB PRO A 66 8.055 1.894 -5.027 1.00 0.00 C +ATOM 967 CG PRO A 66 8.827 2.059 -6.292 1.00 0.00 C +ATOM 968 CD PRO A 66 8.875 0.676 -6.884 1.00 0.00 C +ATOM 969 HA PRO A 66 9.476 0.670 -3.912 1.00 0.00 H +ATOM 970 1HB PRO A 66 6.968 1.867 -5.192 1.00 0.00 H +ATOM 971 2HB PRO A 66 8.250 2.697 -4.300 1.00 0.00 H +ATOM 972 1HG PRO A 66 8.327 2.785 -6.950 1.00 0.00 H +ATOM 973 2HG PRO A 66 9.827 2.463 -6.076 1.00 0.00 H +ATOM 974 1HD PRO A 66 8.011 0.531 -7.550 1.00 0.00 H +ATOM 975 2HD PRO A 66 9.817 0.546 -7.437 1.00 0.00 H +ATOM 976 N GLU A 67 6.292 -0.316 -4.157 1.00 0.00 N +ATOM 977 CA GLU A 67 5.150 -0.800 -3.391 1.00 0.00 C +ATOM 978 C GLU A 67 5.434 -2.167 -2.784 1.00 0.00 C +ATOM 979 O GLU A 67 4.998 -2.466 -1.672 1.00 0.00 O +ATOM 980 CB GLU A 67 3.905 -0.874 -4.279 1.00 0.00 C +ATOM 981 CG GLU A 67 3.376 0.479 -4.733 1.00 0.00 C +ATOM 982 CD GLU A 67 2.176 0.365 -5.632 1.00 0.00 C +ATOM 983 OE1 GLU A 67 1.813 -0.736 -5.971 1.00 0.00 O +ATOM 984 OE2 GLU A 67 1.621 1.381 -5.980 1.00 0.00 O +ATOM 985 H GLU A 67 6.182 -0.139 -5.146 1.00 0.00 H +ATOM 986 HA GLU A 67 4.958 -0.100 -2.577 1.00 0.00 H +ATOM 987 1HB GLU A 67 4.128 -1.462 -5.169 1.00 0.00 H +ATOM 988 2HB GLU A 67 3.105 -1.383 -3.741 1.00 0.00 H +ATOM 989 1HG GLU A 67 3.103 1.064 -3.855 1.00 0.00 H +ATOM 990 2HG GLU A 67 4.168 1.010 -5.258 1.00 0.00 H +ATOM 991 N PHE A 68 6.169 -2.995 -3.519 1.00 0.00 N +ATOM 992 CA PHE A 68 6.456 -4.357 -3.085 1.00 0.00 C +ATOM 993 C PHE A 68 7.456 -4.369 -1.936 1.00 0.00 C +ATOM 994 O PHE A 68 7.363 -5.195 -1.028 1.00 0.00 O +ATOM 995 CB PHE A 68 6.999 -5.186 -4.249 1.00 0.00 C +ATOM 996 CG PHE A 68 6.019 -5.369 -5.373 1.00 0.00 C +ATOM 997 CD1 PHE A 68 4.707 -4.938 -5.245 1.00 0.00 C +ATOM 998 CD2 PHE A 68 6.406 -5.972 -6.560 1.00 0.00 C +ATOM 999 CE1 PHE A 68 3.804 -5.105 -6.278 1.00 0.00 C +ATOM 1000 CE2 PHE A 68 5.507 -6.140 -7.595 1.00 0.00 C +ATOM 1001 CZ PHE A 68 4.204 -5.706 -7.453 1.00 0.00 C +ATOM 1002 H PHE A 68 6.537 -2.673 -4.403 1.00 0.00 H +ATOM 1003 HA PHE A 68 5.528 -4.812 -2.736 1.00 0.00 H +ATOM 1004 1HB PHE A 68 7.892 -4.708 -4.651 1.00 0.00 H +ATOM 1005 2HB PHE A 68 7.291 -6.172 -3.889 1.00 0.00 H +ATOM 1006 HD1 PHE A 68 4.392 -4.462 -4.316 1.00 0.00 H +ATOM 1007 HD2 PHE A 68 7.435 -6.315 -6.672 1.00 0.00 H +ATOM 1008 HE1 PHE A 68 2.776 -4.762 -6.163 1.00 0.00 H +ATOM 1009 HE2 PHE A 68 5.824 -6.615 -8.523 1.00 0.00 H +ATOM 1010 HZ PHE A 68 3.493 -5.839 -8.267 1.00 0.00 H +ATOM 1011 N LEU A 69 8.412 -3.448 -1.981 1.00 0.00 N +ATOM 1012 CA LEU A 69 9.406 -3.322 -0.921 1.00 0.00 C +ATOM 1013 C LEU A 69 8.749 -2.996 0.414 1.00 0.00 C +ATOM 1014 O LEU A 69 9.123 -3.545 1.451 1.00 0.00 O +ATOM 1015 CB LEU A 69 10.425 -2.233 -1.277 1.00 0.00 C +ATOM 1016 CG LEU A 69 11.390 -2.572 -2.420 1.00 0.00 C +ATOM 1017 CD1 LEU A 69 12.210 -1.339 -2.776 1.00 0.00 C +ATOM 1018 CD2 LEU A 69 12.290 -3.724 -2.000 1.00 0.00 C +ATOM 1019 H LEU A 69 8.453 -2.819 -2.770 1.00 0.00 H +ATOM 1020 HA LEU A 69 9.929 -4.273 -0.823 1.00 0.00 H +ATOM 1021 1HB LEU A 69 9.885 -1.330 -1.556 1.00 0.00 H +ATOM 1022 2HB LEU A 69 11.023 -2.014 -0.392 1.00 0.00 H +ATOM 1023 HG LEU A 69 10.820 -2.860 -3.304 1.00 0.00 H +ATOM 1024 1HD1 LEU A 69 12.895 -1.579 -3.588 1.00 0.00 H +ATOM 1025 2HD1 LEU A 69 11.542 -0.537 -3.091 1.00 0.00 H +ATOM 1026 3HD1 LEU A 69 12.779 -1.017 -1.904 1.00 0.00 H +ATOM 1027 1HD2 LEU A 69 12.976 -3.966 -2.813 1.00 0.00 H +ATOM 1028 2HD2 LEU A 69 12.861 -3.437 -1.117 1.00 0.00 H +ATOM 1029 3HD2 LEU A 69 11.680 -4.597 -1.769 1.00 0.00 H +ATOM 1030 N THR A 70 7.769 -2.100 0.382 1.00 0.00 N +ATOM 1031 CA THR A 70 7.020 -1.740 1.580 1.00 0.00 C +ATOM 1032 C THR A 70 6.286 -2.946 2.154 1.00 0.00 C +ATOM 1033 O THR A 70 6.385 -3.234 3.346 1.00 0.00 O +ATOM 1034 CB THR A 70 6.012 -0.613 1.286 1.00 0.00 C +ATOM 1035 OG1 THR A 70 6.717 0.570 0.889 1.00 0.00 O +ATOM 1036 CG2 THR A 70 5.176 -0.311 2.521 1.00 0.00 C +ATOM 1037 H THR A 70 7.536 -1.657 -0.495 1.00 0.00 H +ATOM 1038 HA THR A 70 7.723 -1.384 2.333 1.00 0.00 H +ATOM 1039 HB THR A 70 5.353 -0.917 0.474 1.00 0.00 H +ATOM 1040 HG1 THR A 70 6.088 1.231 0.590 1.00 0.00 H +ATOM 1041 1HG2 THR A 70 4.470 0.488 2.294 1.00 0.00 H +ATOM 1042 2HG2 THR A 70 4.630 -1.206 2.819 1.00 0.00 H +ATOM 1043 3HG2 THR A 70 5.829 0.003 3.334 1.00 0.00 H +ATOM 1044 N MET A 71 5.551 -3.647 1.298 1.00 0.00 N +ATOM 1045 CA MET A 71 4.706 -4.751 1.739 1.00 0.00 C +ATOM 1046 C MET A 71 5.544 -5.933 2.209 1.00 0.00 C +ATOM 1047 O MET A 71 5.225 -6.572 3.211 1.00 0.00 O +ATOM 1048 CB MET A 71 3.766 -5.178 0.613 1.00 0.00 C +ATOM 1049 CG MET A 71 2.674 -4.169 0.288 1.00 0.00 C +ATOM 1050 SD MET A 71 1.474 -4.803 -0.901 1.00 0.00 S +ATOM 1051 CE MET A 71 2.414 -4.696 -2.421 1.00 0.00 C +ATOM 1052 H MET A 71 5.579 -3.410 0.316 1.00 0.00 H +ATOM 1053 HA MET A 71 4.109 -4.412 2.585 1.00 0.00 H +ATOM 1054 1HB MET A 71 4.342 -5.351 -0.295 1.00 0.00 H +ATOM 1055 2HB MET A 71 3.284 -6.119 0.879 1.00 0.00 H +ATOM 1056 1HG MET A 71 2.145 -3.899 1.201 1.00 0.00 H +ATOM 1057 2HG MET A 71 3.123 -3.267 -0.125 1.00 0.00 H +ATOM 1058 1HE MET A 71 1.805 -5.053 -3.252 1.00 0.00 H +ATOM 1059 2HE MET A 71 2.700 -3.658 -2.600 1.00 0.00 H +ATOM 1060 3HE MET A 71 3.312 -5.310 -2.338 1.00 0.00 H +ATOM 1061 N MET A 72 6.617 -6.218 1.480 1.00 0.00 N +ATOM 1062 CA MET A 72 7.491 -7.338 1.809 1.00 0.00 C +ATOM 1063 C MET A 72 8.116 -7.163 3.187 1.00 0.00 C +ATOM 1064 O MET A 72 8.100 -8.080 4.008 1.00 0.00 O +ATOM 1065 CB MET A 72 8.578 -7.489 0.746 1.00 0.00 C +ATOM 1066 CG MET A 72 9.580 -8.600 1.024 1.00 0.00 C +ATOM 1067 SD MET A 72 10.699 -8.889 -0.361 1.00 0.00 S +ATOM 1068 CE MET A 72 11.748 -10.175 0.313 1.00 0.00 C +ATOM 1069 H MET A 72 6.833 -5.645 0.677 1.00 0.00 H +ATOM 1070 HA MET A 72 6.893 -8.249 1.831 1.00 0.00 H +ATOM 1071 1HB MET A 72 8.117 -7.689 -0.220 1.00 0.00 H +ATOM 1072 2HB MET A 72 9.132 -6.553 0.657 1.00 0.00 H +ATOM 1073 1HG MET A 72 10.175 -8.343 1.900 1.00 0.00 H +ATOM 1074 2HG MET A 72 9.047 -9.527 1.235 1.00 0.00 H +ATOM 1075 1HE MET A 72 12.494 -10.462 -0.428 1.00 0.00 H +ATOM 1076 2HE MET A 72 12.248 -9.804 1.209 1.00 0.00 H +ATOM 1077 3HE MET A 72 11.140 -11.043 0.571 1.00 0.00 H +ATOM 1078 N ALA A 73 8.667 -5.979 3.435 1.00 0.00 N +ATOM 1079 CA ALA A 73 9.319 -5.689 4.707 1.00 0.00 C +ATOM 1080 C ALA A 73 8.361 -5.884 5.875 1.00 0.00 C +ATOM 1081 O ALA A 73 8.714 -6.493 6.884 1.00 0.00 O +ATOM 1082 CB ALA A 73 9.871 -4.271 4.707 1.00 0.00 C +ATOM 1083 H ALA A 73 8.632 -5.262 2.725 1.00 0.00 H +ATOM 1084 HA ALA A 73 10.144 -6.390 4.831 1.00 0.00 H +ATOM 1085 1HB ALA A 73 10.355 -4.070 5.663 1.00 0.00 H +ATOM 1086 2HB ALA A 73 10.599 -4.164 3.903 1.00 0.00 H +ATOM 1087 3HB ALA A 73 9.057 -3.564 4.557 1.00 0.00 H +ATOM 1088 N ARG A 74 7.146 -5.364 5.731 1.00 0.00 N +ATOM 1089 CA ARG A 74 6.154 -5.429 6.797 1.00 0.00 C +ATOM 1090 C ARG A 74 5.576 -6.832 6.927 1.00 0.00 C +ATOM 1091 O ARG A 74 5.306 -7.303 8.032 1.00 0.00 O +ATOM 1092 CB ARG A 74 5.026 -4.441 6.538 1.00 0.00 C +ATOM 1093 CG ARG A 74 5.418 -2.977 6.653 1.00 0.00 C +ATOM 1094 CD ARG A 74 4.301 -2.077 6.267 1.00 0.00 C +ATOM 1095 NE ARG A 74 4.682 -0.676 6.347 1.00 0.00 N +ATOM 1096 CZ ARG A 74 3.900 0.352 5.964 1.00 0.00 C +ATOM 1097 NH1 ARG A 74 2.701 0.120 5.478 1.00 0.00 N +ATOM 1098 NH2 ARG A 74 4.339 1.594 6.077 1.00 0.00 N +ATOM 1099 H ARG A 74 6.905 -4.912 4.860 1.00 0.00 H +ATOM 1100 HA ARG A 74 6.638 -5.165 7.737 1.00 0.00 H +ATOM 1101 1HB ARG A 74 4.628 -4.598 5.537 1.00 0.00 H +ATOM 1102 2HB ARG A 74 4.215 -4.622 7.244 1.00 0.00 H +ATOM 1103 1HG ARG A 74 5.697 -2.755 7.684 1.00 0.00 H +ATOM 1104 2HG ARG A 74 6.265 -2.774 5.997 1.00 0.00 H +ATOM 1105 1HD ARG A 74 4.000 -2.291 5.242 1.00 0.00 H +ATOM 1106 2HD ARG A 74 3.456 -2.239 6.935 1.00 0.00 H +ATOM 1107 HE ARG A 74 5.598 -0.458 6.716 1.00 0.00 H +ATOM 1108 1HH1 ARG A 74 2.365 -0.829 5.392 1.00 0.00 H +ATOM 1109 2HH1 ARG A 74 2.115 0.891 5.191 1.00 0.00 H +ATOM 1110 1HH2 ARG A 74 5.261 1.772 6.450 1.00 0.00 H +ATOM 1111 2HH2 ARG A 74 3.753 2.364 5.790 1.00 0.00 H +ATOM 1112 N LYS A 75 5.390 -7.498 5.792 1.00 0.00 N +ATOM 1113 CA LYS A 75 4.836 -8.847 5.777 1.00 0.00 C +ATOM 1114 C LYS A 75 5.760 -9.829 6.486 1.00 0.00 C +ATOM 1115 O LYS A 75 5.329 -10.577 7.364 1.00 0.00 O +ATOM 1116 CB LYS A 75 4.584 -9.306 4.340 1.00 0.00 C +ATOM 1117 CG LYS A 75 4.126 -10.753 4.213 1.00 0.00 C +ATOM 1118 CD LYS A 75 2.698 -10.926 4.709 1.00 0.00 C +ATOM 1119 CE LYS A 75 2.175 -12.324 4.414 1.00 0.00 C +ATOM 1120 NZ LYS A 75 0.735 -12.464 4.763 1.00 0.00 N +ATOM 1121 H LYS A 75 5.637 -7.058 4.917 1.00 0.00 H +ATOM 1122 HA LYS A 75 3.886 -8.837 6.311 1.00 0.00 H +ATOM 1123 1HB LYS A 75 3.823 -8.673 3.884 1.00 0.00 H +ATOM 1124 2HB LYS A 75 5.498 -9.192 3.756 1.00 0.00 H +ATOM 1125 1HG LYS A 75 4.180 -11.061 3.169 1.00 0.00 H +ATOM 1126 2HG LYS A 75 4.785 -11.395 4.797 1.00 0.00 H +ATOM 1127 1HD LYS A 75 2.663 -10.752 5.785 1.00 0.00 H +ATOM 1128 2HD LYS A 75 2.053 -10.197 4.219 1.00 0.00 H +ATOM 1129 1HE LYS A 75 2.303 -12.545 3.356 1.00 0.00 H +ATOM 1130 2HE LYS A 75 2.747 -13.054 4.987 1.00 0.00 H +ATOM 1131 1HZ LYS A 75 0.427 -13.403 4.554 1.00 0.00 H +ATOM 1132 2HZ LYS A 75 0.607 -12.280 5.748 1.00 0.00 H +ATOM 1133 3HZ LYS A 75 0.192 -11.805 4.224 1.00 0.00 H +ATOM 1134 N MET A 76 7.031 -9.821 6.101 1.00 0.00 N +ATOM 1135 CA MET A 76 8.010 -10.741 6.670 1.00 0.00 C +ATOM 1136 C MET A 76 8.226 -10.466 8.153 1.00 0.00 C +ATOM 1137 O MET A 76 8.393 -11.392 8.947 1.00 0.00 O +ATOM 1138 CB MET A 76 9.331 -10.641 5.911 1.00 0.00 C +ATOM 1139 CG MET A 76 9.273 -11.144 4.475 1.00 0.00 C +ATOM 1140 SD MET A 76 10.844 -10.959 3.609 1.00 0.00 S +ATOM 1141 CE MET A 76 11.806 -12.263 4.372 1.00 0.00 C +ATOM 1142 H MET A 76 7.328 -9.162 5.396 1.00 0.00 H +ATOM 1143 HA MET A 76 7.626 -11.756 6.574 1.00 0.00 H +ATOM 1144 1HB MET A 76 9.660 -9.603 5.888 1.00 0.00 H +ATOM 1145 2HB MET A 76 10.096 -11.215 6.435 1.00 0.00 H +ATOM 1146 1HG MET A 76 8.998 -12.198 4.470 1.00 0.00 H +ATOM 1147 2HG MET A 76 8.510 -10.591 3.927 1.00 0.00 H +ATOM 1148 1HE MET A 76 12.807 -12.277 3.940 1.00 0.00 H +ATOM 1149 2HE MET A 76 11.875 -12.083 5.445 1.00 0.00 H +ATOM 1150 3HE MET A 76 11.321 -13.224 4.195 1.00 0.00 H +ATOM 1151 N LYS A 77 8.222 -9.189 8.520 1.00 0.00 N +ATOM 1152 CA LYS A 77 8.395 -8.792 9.912 1.00 0.00 C +ATOM 1153 C LYS A 77 7.323 -9.412 10.799 1.00 0.00 C +ATOM 1154 O LYS A 77 7.625 -9.976 11.851 1.00 0.00 O +ATOM 1155 CB LYS A 77 8.368 -7.268 10.041 1.00 0.00 C +ATOM 1156 CG LYS A 77 8.653 -6.751 11.445 1.00 0.00 C +ATOM 1157 CD LYS A 77 7.365 -6.413 12.181 1.00 0.00 C +ATOM 1158 CE LYS A 77 6.667 -5.215 11.555 1.00 0.00 C +ATOM 1159 NZ LYS A 77 5.377 -4.907 12.232 1.00 0.00 N +ATOM 1160 H LYS A 77 8.096 -8.476 7.816 1.00 0.00 H +ATOM 1161 HA LYS A 77 9.364 -9.154 10.257 1.00 0.00 H +ATOM 1162 1HB LYS A 77 9.107 -6.833 9.367 1.00 0.00 H +ATOM 1163 2HB LYS A 77 7.390 -6.894 9.739 1.00 0.00 H +ATOM 1164 1HG LYS A 77 9.196 -7.509 12.009 1.00 0.00 H +ATOM 1165 2HG LYS A 77 9.272 -5.856 11.384 1.00 0.00 H +ATOM 1166 1HD LYS A 77 6.693 -7.272 12.151 1.00 0.00 H +ATOM 1167 2HD LYS A 77 7.591 -6.186 13.223 1.00 0.00 H +ATOM 1168 1HE LYS A 77 7.314 -4.342 11.619 1.00 0.00 H +ATOM 1169 2HE LYS A 77 6.470 -5.417 10.502 1.00 0.00 H +ATOM 1170 1HZ LYS A 77 4.946 -4.108 11.788 1.00 0.00 H +ATOM 1171 2HZ LYS A 77 4.761 -5.704 12.162 1.00 0.00 H +ATOM 1172 3HZ LYS A 77 5.549 -4.698 13.205 1.00 0.00 H +ATOM 1173 N ASP A 78 6.071 -9.303 10.369 1.00 0.00 N +ATOM 1174 CA ASP A 78 4.947 -9.815 11.145 1.00 0.00 C +ATOM 1175 C ASP A 78 4.863 -11.333 11.055 1.00 0.00 C +ATOM 1176 O ASP A 78 4.469 -12.000 12.012 1.00 0.00 O +ATOM 1177 CB ASP A 78 3.634 -9.196 10.660 1.00 0.00 C +ATOM 1178 CG ASP A 78 3.485 -7.734 11.062 1.00 0.00 C +ATOM 1179 OD1 ASP A 78 4.094 -7.339 12.028 1.00 0.00 O +ATOM 1180 OD2 ASP A 78 2.763 -7.028 10.400 1.00 0.00 O +ATOM 1181 H ASP A 78 5.892 -8.854 9.482 1.00 0.00 H +ATOM 1182 HA ASP A 78 5.096 -9.543 12.190 1.00 0.00 H +ATOM 1183 1HB ASP A 78 3.578 -9.266 9.574 1.00 0.00 H +ATOM 1184 2HB ASP A 78 2.794 -9.758 11.069 1.00 0.00 H +ATOM 1185 N THR A 79 5.235 -11.875 9.900 1.00 0.00 N +ATOM 1186 CA THR A 79 5.188 -13.315 9.679 1.00 0.00 C +ATOM 1187 C THR A 79 6.149 -14.047 10.606 1.00 0.00 C +ATOM 1188 O THR A 79 5.809 -15.084 11.175 1.00 0.00 O +ATOM 1189 CB THR A 79 5.517 -13.662 8.215 1.00 0.00 C +ATOM 1190 OG1 THR A 79 4.550 -13.055 7.348 1.00 0.00 O +ATOM 1191 CG2 THR A 79 5.503 -15.169 8.008 1.00 0.00 C +ATOM 1192 H THR A 79 5.559 -11.273 9.157 1.00 0.00 H +ATOM 1193 HA THR A 79 4.178 -13.665 9.896 1.00 0.00 H +ATOM 1194 HB THR A 79 6.504 -13.275 7.963 1.00 0.00 H +ATOM 1195 HG1 THR A 79 4.621 -12.099 7.410 1.00 0.00 H +ATOM 1196 1HG2 THR A 79 5.738 -15.395 6.968 1.00 0.00 H +ATOM 1197 2HG2 THR A 79 6.246 -15.632 8.657 1.00 0.00 H +ATOM 1198 3HG2 THR A 79 4.516 -15.560 8.249 1.00 0.00 H +ATOM 1199 N ASP A 80 7.351 -13.500 10.755 1.00 0.00 N +ATOM 1200 CA ASP A 80 8.379 -14.123 11.581 1.00 0.00 C +ATOM 1201 C ASP A 80 7.864 -14.396 12.989 1.00 0.00 C +ATOM 1202 O ASP A 80 7.497 -13.473 13.716 1.00 0.00 O +ATOM 1203 CB ASP A 80 9.623 -13.234 11.650 1.00 0.00 C +ATOM 1204 CG ASP A 80 10.855 -13.978 12.148 1.00 0.00 C +ATOM 1205 OD1 ASP A 80 11.371 -14.790 11.417 1.00 0.00 O +ATOM 1206 OD2 ASP A 80 11.269 -13.726 13.255 1.00 0.00 O +ATOM 1207 H ASP A 80 7.558 -12.631 10.285 1.00 0.00 H +ATOM 1208 HA ASP A 80 8.656 -15.076 11.129 1.00 0.00 H +ATOM 1209 1HB ASP A 80 9.836 -12.830 10.660 1.00 0.00 H +ATOM 1210 2HB ASP A 80 9.432 -12.391 12.315 1.00 0.00 H +ATOM 1211 N SER A 81 7.839 -15.669 13.367 1.00 0.00 N +ATOM 1212 CA SER A 81 7.188 -16.089 14.603 1.00 0.00 C +ATOM 1213 C SER A 81 8.040 -15.745 15.818 1.00 0.00 C +ATOM 1214 O SER A 81 9.231 -15.460 15.693 1.00 0.00 O +ATOM 1215 CB SER A 81 6.917 -17.580 14.570 1.00 0.00 C +ATOM 1216 OG SER A 81 8.113 -18.309 14.613 1.00 0.00 O +ATOM 1217 H SER A 81 8.282 -16.365 12.785 1.00 0.00 H +ATOM 1218 HA SER A 81 6.238 -15.560 14.690 1.00 0.00 H +ATOM 1219 1HB SER A 81 6.290 -17.855 15.418 1.00 0.00 H +ATOM 1220 2HB SER A 81 6.368 -17.830 13.663 1.00 0.00 H +ATOM 1221 HG SER A 81 8.226 -18.683 13.736 1.00 0.00 H +ATOM 1222 N GLU A 82 7.422 -15.774 16.994 1.00 0.00 N +ATOM 1223 CA GLU A 82 8.133 -15.510 18.240 1.00 0.00 C +ATOM 1224 C GLU A 82 9.288 -16.484 18.432 1.00 0.00 C +ATOM 1225 O GLU A 82 10.369 -16.100 18.879 1.00 0.00 O +ATOM 1226 CB GLU A 82 7.175 -15.598 19.430 1.00 0.00 C +ATOM 1227 CG GLU A 82 7.828 -15.347 20.782 1.00 0.00 C +ATOM 1228 CD GLU A 82 8.295 -13.928 20.951 1.00 0.00 C +ATOM 1229 OE1 GLU A 82 7.794 -13.072 20.263 1.00 0.00 O +ATOM 1230 OE2 GLU A 82 9.154 -13.700 21.770 1.00 0.00 O +ATOM 1231 H GLU A 82 6.435 -15.984 17.027 1.00 0.00 H +ATOM 1232 HA GLU A 82 8.544 -14.500 18.196 1.00 0.00 H +ATOM 1233 1HB GLU A 82 6.372 -14.871 19.306 1.00 0.00 H +ATOM 1234 2HB GLU A 82 6.720 -16.588 19.457 1.00 0.00 H +ATOM 1235 1HG GLU A 82 7.110 -15.577 21.569 1.00 0.00 H +ATOM 1236 2HG GLU A 82 8.676 -16.020 20.895 1.00 0.00 H +ATOM 1237 N GLU A 83 9.054 -17.746 18.091 1.00 0.00 N +ATOM 1238 CA GLU A 83 10.081 -18.775 18.207 1.00 0.00 C +ATOM 1239 C GLU A 83 11.246 -18.499 17.266 1.00 0.00 C +ATOM 1240 O GLU A 83 12.408 -18.675 17.633 1.00 0.00 O +ATOM 1241 CB GLU A 83 9.489 -20.155 17.912 1.00 0.00 C +ATOM 1242 CG GLU A 83 8.537 -20.673 18.980 1.00 0.00 C +ATOM 1243 CD GLU A 83 7.980 -22.031 18.658 1.00 0.00 C +ATOM 1244 OE1 GLU A 83 8.244 -22.522 17.587 1.00 0.00 O +ATOM 1245 OE2 GLU A 83 7.289 -22.579 19.485 1.00 0.00 O +ATOM 1246 H GLU A 83 8.141 -18.000 17.742 1.00 0.00 H +ATOM 1247 HA GLU A 83 10.461 -18.769 19.229 1.00 0.00 H +ATOM 1248 1HB GLU A 83 8.947 -20.124 16.967 1.00 0.00 H +ATOM 1249 2HB GLU A 83 10.296 -20.880 17.802 1.00 0.00 H +ATOM 1250 1HG GLU A 83 9.068 -20.726 19.930 1.00 0.00 H +ATOM 1251 2HG GLU A 83 7.716 -19.966 19.093 1.00 0.00 H +ATOM 1252 N GLU A 84 10.929 -18.065 16.051 1.00 0.00 N +ATOM 1253 CA GLU A 84 11.950 -17.685 15.082 1.00 0.00 C +ATOM 1254 C GLU A 84 12.749 -16.482 15.566 1.00 0.00 C +ATOM 1255 O GLU A 84 13.965 -16.418 15.386 1.00 0.00 O +ATOM 1256 CB GLU A 84 11.310 -17.373 13.727 1.00 0.00 C +ATOM 1257 CG GLU A 84 10.848 -18.599 12.953 1.00 0.00 C +ATOM 1258 CD GLU A 84 11.986 -19.367 12.340 1.00 0.00 C +ATOM 1259 OE1 GLU A 84 12.738 -18.785 11.595 1.00 0.00 O +ATOM 1260 OE2 GLU A 84 12.104 -20.538 12.618 1.00 0.00 O +ATOM 1261 H GLU A 84 9.955 -17.997 15.792 1.00 0.00 H +ATOM 1262 HA GLU A 84 12.638 -18.522 14.959 1.00 0.00 H +ATOM 1263 1HB GLU A 84 10.446 -16.725 13.874 1.00 0.00 H +ATOM 1264 2HB GLU A 84 12.023 -16.833 13.104 1.00 0.00 H +ATOM 1265 1HG GLU A 84 10.302 -19.258 13.627 1.00 0.00 H +ATOM 1266 2HG GLU A 84 10.165 -18.283 12.166 1.00 0.00 H +ATOM 1267 N ILE A 85 12.058 -15.529 16.183 1.00 0.00 N +ATOM 1268 CA ILE A 85 12.711 -14.358 16.755 1.00 0.00 C +ATOM 1269 C ILE A 85 13.661 -14.750 17.879 1.00 0.00 C +ATOM 1270 O ILE A 85 14.800 -14.286 17.933 1.00 0.00 O +ATOM 1271 CB ILE A 85 11.671 -13.355 17.287 1.00 0.00 C +ATOM 1272 CG1 ILE A 85 10.899 -12.720 16.128 1.00 0.00 C +ATOM 1273 CG2 ILE A 85 12.348 -12.284 18.129 1.00 0.00 C +ATOM 1274 CD1 ILE A 85 9.686 -11.928 16.562 1.00 0.00 C +ATOM 1275 H ILE A 85 11.055 -15.619 16.257 1.00 0.00 H +ATOM 1276 HA ILE A 85 13.291 -13.870 15.973 1.00 0.00 H +ATOM 1277 HB ILE A 85 10.941 -13.880 17.902 1.00 0.00 H +ATOM 1278 1HG1 ILE A 85 11.559 -12.056 15.571 1.00 0.00 H +ATOM 1279 2HG1 ILE A 85 10.567 -13.500 15.441 1.00 0.00 H +ATOM 1280 1HG2 ILE A 85 11.598 -11.583 18.497 1.00 0.00 H +ATOM 1281 2HG2 ILE A 85 12.853 -12.751 18.974 1.00 0.00 H +ATOM 1282 3HG2 ILE A 85 13.077 -11.749 17.521 1.00 0.00 H +ATOM 1283 1HD1 ILE A 85 9.191 -11.510 15.685 1.00 0.00 H +ATOM 1284 2HD1 ILE A 85 8.994 -12.584 17.092 1.00 0.00 H +ATOM 1285 3HD1 ILE A 85 9.998 -11.120 17.222 1.00 0.00 H +ATOM 1286 N ARG A 86 13.186 -15.608 18.775 1.00 0.00 N +ATOM 1287 CA ARG A 86 14.009 -16.103 19.873 1.00 0.00 C +ATOM 1288 C ARG A 86 15.302 -16.720 19.356 1.00 0.00 C +ATOM 1289 O ARG A 86 16.393 -16.355 19.794 1.00 0.00 O +ATOM 1290 CB ARG A 86 13.247 -17.138 20.688 1.00 0.00 C +ATOM 1291 CG ARG A 86 14.006 -17.696 21.882 1.00 0.00 C +ATOM 1292 CD ARG A 86 13.306 -18.860 22.482 1.00 0.00 C +ATOM 1293 NE ARG A 86 13.361 -20.030 21.619 1.00 0.00 N +ATOM 1294 CZ ARG A 86 12.359 -20.917 21.469 1.00 0.00 C +ATOM 1295 NH1 ARG A 86 11.233 -20.755 22.128 1.00 0.00 N +ATOM 1296 NH2 ARG A 86 12.507 -21.951 20.659 1.00 0.00 N +ATOM 1297 H ARG A 86 12.231 -15.925 18.695 1.00 0.00 H +ATOM 1298 HA ARG A 86 14.260 -15.265 20.523 1.00 0.00 H +ATOM 1299 1HB ARG A 86 12.323 -16.698 21.061 1.00 0.00 H +ATOM 1300 2HB ARG A 86 12.975 -17.977 20.048 1.00 0.00 H +ATOM 1301 1HG ARG A 86 14.998 -18.019 21.564 1.00 0.00 H +ATOM 1302 2HG ARG A 86 14.103 -16.923 22.645 1.00 0.00 H +ATOM 1303 1HD ARG A 86 13.773 -19.116 23.432 1.00 0.00 H +ATOM 1304 2HD ARG A 86 12.259 -18.609 22.648 1.00 0.00 H +ATOM 1305 HE ARG A 86 14.212 -20.188 21.096 1.00 0.00 H +ATOM 1306 1HH1 ARG A 86 11.119 -19.965 22.747 1.00 0.00 H +ATOM 1307 2HH1 ARG A 86 10.481 -21.420 22.015 1.00 0.00 H +ATOM 1308 1HH2 ARG A 86 13.373 -22.076 20.152 1.00 0.00 H +ATOM 1309 2HH2 ARG A 86 11.756 -22.616 20.546 1.00 0.00 H +ATOM 1310 N GLU A 87 15.174 -17.656 18.423 1.00 0.00 N +ATOM 1311 CA GLU A 87 16.320 -18.414 17.934 1.00 0.00 C +ATOM 1312 C GLU A 87 17.229 -17.544 17.075 1.00 0.00 C +ATOM 1313 O GLU A 87 18.453 -17.603 17.193 1.00 0.00 O +ATOM 1314 CB GLU A 87 15.853 -19.630 17.131 1.00 0.00 C +ATOM 1315 CG GLU A 87 15.160 -20.702 17.960 1.00 0.00 C +ATOM 1316 CD GLU A 87 16.044 -21.273 19.034 1.00 0.00 C +ATOM 1317 OE1 GLU A 87 17.223 -21.396 18.804 1.00 0.00 O +ATOM 1318 OE2 GLU A 87 15.539 -21.588 20.085 1.00 0.00 O +ATOM 1319 H GLU A 87 14.259 -17.849 18.041 1.00 0.00 H +ATOM 1320 HA GLU A 87 16.896 -18.762 18.793 1.00 0.00 H +ATOM 1321 1HB GLU A 87 15.160 -19.308 16.354 1.00 0.00 H +ATOM 1322 2HB GLU A 87 16.709 -20.090 16.637 1.00 0.00 H +ATOM 1323 1HG GLU A 87 14.274 -20.271 18.425 1.00 0.00 H +ATOM 1324 2HG GLU A 87 14.836 -21.504 17.298 1.00 0.00 H +ATOM 1325 N ALA A 88 16.624 -16.737 16.211 1.00 0.00 N +ATOM 1326 CA ALA A 88 17.379 -15.898 15.288 1.00 0.00 C +ATOM 1327 C ALA A 88 18.297 -14.942 16.038 1.00 0.00 C +ATOM 1328 O ALA A 88 19.425 -14.690 15.614 1.00 0.00 O +ATOM 1329 CB ALA A 88 16.433 -15.122 14.383 1.00 0.00 C +ATOM 1330 H ALA A 88 15.615 -16.704 16.193 1.00 0.00 H +ATOM 1331 HA ALA A 88 18.002 -16.547 14.673 1.00 0.00 H +ATOM 1332 1HB ALA A 88 17.011 -14.500 13.700 1.00 0.00 H +ATOM 1333 2HB ALA A 88 15.823 -15.820 13.810 1.00 0.00 H +ATOM 1334 3HB ALA A 88 15.787 -14.490 14.990 1.00 0.00 H +ATOM 1335 N PHE A 89 17.808 -14.413 17.154 1.00 0.00 N +ATOM 1336 CA PHE A 89 18.612 -13.546 18.007 1.00 0.00 C +ATOM 1337 C PHE A 89 19.710 -14.331 18.713 1.00 0.00 C +ATOM 1338 O PHE A 89 20.857 -13.891 18.778 1.00 0.00 O +ATOM 1339 CB PHE A 89 17.729 -12.850 19.045 1.00 0.00 C +ATOM 1340 CG PHE A 89 18.447 -11.803 19.847 1.00 0.00 C +ATOM 1341 CD1 PHE A 89 18.813 -10.596 19.270 1.00 0.00 C +ATOM 1342 CD2 PHE A 89 18.760 -12.023 21.180 1.00 0.00 C +ATOM 1343 CE1 PHE A 89 19.474 -9.632 20.008 1.00 0.00 C +ATOM 1344 CE2 PHE A 89 19.420 -11.061 21.920 1.00 0.00 C +ATOM 1345 CZ PHE A 89 19.777 -9.864 21.332 1.00 0.00 C +ATOM 1346 H PHE A 89 16.855 -14.617 17.419 1.00 0.00 H +ATOM 1347 HA PHE A 89 19.082 -12.785 17.383 1.00 0.00 H +ATOM 1348 1HB PHE A 89 16.885 -12.376 18.545 1.00 0.00 H +ATOM 1349 2HB PHE A 89 17.326 -13.590 19.735 1.00 0.00 H +ATOM 1350 HD1 PHE A 89 18.572 -10.412 18.223 1.00 0.00 H +ATOM 1351 HD2 PHE A 89 18.478 -12.969 21.644 1.00 0.00 H +ATOM 1352 HE1 PHE A 89 19.755 -8.688 19.542 1.00 0.00 H +ATOM 1353 HE2 PHE A 89 19.659 -11.246 22.967 1.00 0.00 H +ATOM 1354 HZ PHE A 89 20.299 -9.105 21.914 1.00 0.00 H +ATOM 1355 N ARG A 90 19.351 -15.497 19.240 1.00 0.00 N +ATOM 1356 CA ARG A 90 20.299 -16.334 19.966 1.00 0.00 C +ATOM 1357 C ARG A 90 21.531 -16.632 19.122 1.00 0.00 C +ATOM 1358 O ARG A 90 22.646 -16.707 19.638 1.00 0.00 O +ATOM 1359 CB ARG A 90 19.646 -17.643 20.385 1.00 0.00 C +ATOM 1360 CG ARG A 90 20.497 -18.522 21.288 1.00 0.00 C +ATOM 1361 CD ARG A 90 19.743 -19.706 21.771 1.00 0.00 C +ATOM 1362 NE ARG A 90 19.462 -20.645 20.698 1.00 0.00 N +ATOM 1363 CZ ARG A 90 20.338 -21.554 20.227 1.00 0.00 C +ATOM 1364 NH1 ARG A 90 21.544 -21.634 20.745 1.00 0.00 N +ATOM 1365 NH2 ARG A 90 19.985 -22.366 19.245 1.00 0.00 N +ATOM 1366 H ARG A 90 18.397 -15.812 19.135 1.00 0.00 H +ATOM 1367 HA ARG A 90 20.614 -15.800 20.863 1.00 0.00 H +ATOM 1368 1HB ARG A 90 18.716 -17.433 20.911 1.00 0.00 H +ATOM 1369 2HB ARG A 90 19.397 -18.225 19.498 1.00 0.00 H +ATOM 1370 1HG ARG A 90 21.370 -18.873 20.737 1.00 0.00 H +ATOM 1371 2HG ARG A 90 20.823 -17.945 22.155 1.00 0.00 H +ATOM 1372 1HD ARG A 90 20.326 -20.223 22.533 1.00 0.00 H +ATOM 1373 2HD ARG A 90 18.794 -19.383 22.199 1.00 0.00 H +ATOM 1374 HE ARG A 90 18.544 -20.614 20.274 1.00 0.00 H +ATOM 1375 1HH1 ARG A 90 21.813 -21.014 21.496 1.00 0.00 H +ATOM 1376 2HH1 ARG A 90 22.200 -22.315 20.393 1.00 0.00 H +ATOM 1377 1HH2 ARG A 90 19.058 -22.304 18.847 1.00 0.00 H +ATOM 1378 2HH2 ARG A 90 20.642 -23.046 18.893 1.00 0.00 H +ATOM 1379 N VAL A 91 21.323 -16.800 17.820 1.00 0.00 N +ATOM 1380 CA VAL A 91 22.422 -17.053 16.895 1.00 0.00 C +ATOM 1381 C VAL A 91 23.501 -15.986 17.017 1.00 0.00 C +ATOM 1382 O VAL A 91 24.694 -16.285 16.955 1.00 0.00 O +ATOM 1383 CB VAL A 91 21.902 -17.090 15.446 1.00 0.00 C +ATOM 1384 CG1 VAL A 91 23.063 -17.060 14.463 1.00 0.00 C +ATOM 1385 CG2 VAL A 91 21.048 -18.331 15.234 1.00 0.00 C +ATOM 1386 H VAL A 91 20.380 -16.751 17.462 1.00 0.00 H +ATOM 1387 HA VAL A 91 22.859 -18.022 17.135 1.00 0.00 H +ATOM 1388 HB VAL A 91 21.302 -16.199 15.262 1.00 0.00 H +ATOM 1389 1HG1 VAL A 91 22.677 -17.086 13.443 1.00 0.00 H +ATOM 1390 2HG1 VAL A 91 23.639 -16.146 14.609 1.00 0.00 H +ATOM 1391 3HG1 VAL A 91 23.704 -17.925 14.630 1.00 0.00 H +ATOM 1392 1HG2 VAL A 91 20.683 -18.350 14.207 1.00 0.00 H +ATOM 1393 2HG2 VAL A 91 21.647 -19.222 15.423 1.00 0.00 H +ATOM 1394 3HG2 VAL A 91 20.200 -18.311 15.919 1.00 0.00 H +ATOM 1395 N PHE A 92 23.077 -14.739 17.191 1.00 0.00 N +ATOM 1396 CA PHE A 92 23.999 -13.609 17.199 1.00 0.00 C +ATOM 1397 C PHE A 92 24.443 -13.270 18.616 1.00 0.00 C +ATOM 1398 O PHE A 92 25.576 -12.843 18.837 1.00 0.00 O +ATOM 1399 CB PHE A 92 23.348 -12.383 16.556 1.00 0.00 C +ATOM 1400 CG PHE A 92 23.028 -12.561 15.099 1.00 0.00 C +ATOM 1401 CD1 PHE A 92 21.750 -12.920 14.694 1.00 0.00 C +ATOM 1402 CD2 PHE A 92 24.002 -12.372 14.131 1.00 0.00 C +ATOM 1403 CE1 PHE A 92 21.455 -13.084 13.354 1.00 0.00 C +ATOM 1404 CE2 PHE A 92 23.709 -12.534 12.791 1.00 0.00 C +ATOM 1405 CZ PHE A 92 22.433 -12.891 12.402 1.00 0.00 C +ATOM 1406 H PHE A 92 22.090 -14.569 17.321 1.00 0.00 H +ATOM 1407 HA PHE A 92 24.882 -13.880 16.619 1.00 0.00 H +ATOM 1408 1HB PHE A 92 22.424 -12.145 17.081 1.00 0.00 H +ATOM 1409 2HB PHE A 92 24.011 -11.525 16.656 1.00 0.00 H +ATOM 1410 HD1 PHE A 92 20.976 -13.071 15.446 1.00 0.00 H +ATOM 1411 HD2 PHE A 92 25.010 -12.090 14.438 1.00 0.00 H +ATOM 1412 HE1 PHE A 92 20.447 -13.366 13.049 1.00 0.00 H +ATOM 1413 HE2 PHE A 92 24.484 -12.382 12.040 1.00 0.00 H +ATOM 1414 HZ PHE A 92 22.202 -13.021 11.346 1.00 0.00 H +ATOM 1415 N ASP A 93 23.543 -13.463 19.574 1.00 0.00 N +ATOM 1416 CA ASP A 93 23.809 -13.096 20.960 1.00 0.00 C +ATOM 1417 C ASP A 93 24.627 -14.170 21.667 1.00 0.00 C +ATOM 1418 O ASP A 93 24.118 -14.883 22.532 1.00 0.00 O +ATOM 1419 CB ASP A 93 22.498 -12.866 21.716 1.00 0.00 C +ATOM 1420 CG ASP A 93 22.707 -12.243 23.090 1.00 0.00 C +ATOM 1421 OD1 ASP A 93 23.827 -11.923 23.411 1.00 0.00 O +ATOM 1422 OD2 ASP A 93 21.745 -12.095 23.805 1.00 0.00 O +ATOM 1423 H ASP A 93 22.651 -13.874 19.337 1.00 0.00 H +ATOM 1424 HA ASP A 93 24.383 -12.170 20.969 1.00 0.00 H +ATOM 1425 1HB ASP A 93 21.851 -12.212 21.131 1.00 0.00 H +ATOM 1426 2HB ASP A 93 21.977 -13.816 21.839 1.00 0.00 H +ATOM 1427 N LYS A 94 25.897 -14.280 21.293 1.00 0.00 N +ATOM 1428 CA LYS A 94 26.746 -15.365 21.772 1.00 0.00 C +ATOM 1429 C LYS A 94 26.633 -15.525 23.283 1.00 0.00 C +ATOM 1430 O LYS A 94 26.488 -16.638 23.789 1.00 0.00 O +ATOM 1431 CB LYS A 94 28.203 -15.120 21.376 1.00 0.00 C +ATOM 1432 CG LYS A 94 29.184 -16.150 21.920 1.00 0.00 C +ATOM 1433 CD LYS A 94 30.572 -15.956 21.330 1.00 0.00 C +ATOM 1434 CE LYS A 94 31.199 -14.653 21.804 1.00 0.00 C +ATOM 1435 NZ LYS A 94 31.645 -14.733 23.221 1.00 0.00 N +ATOM 1436 H LYS A 94 26.285 -13.595 20.660 1.00 0.00 H +ATOM 1437 HA LYS A 94 26.411 -16.295 21.312 1.00 0.00 H +ATOM 1438 1HB LYS A 94 28.289 -15.118 20.289 1.00 0.00 H +ATOM 1439 2HB LYS A 94 28.517 -14.139 21.732 1.00 0.00 H +ATOM 1440 1HG LYS A 94 29.243 -16.059 23.005 1.00 0.00 H +ATOM 1441 2HG LYS A 94 28.831 -17.152 21.677 1.00 0.00 H +ATOM 1442 1HD LYS A 94 31.214 -16.787 21.627 1.00 0.00 H +ATOM 1443 2HD LYS A 94 30.507 -15.942 20.242 1.00 0.00 H +ATOM 1444 1HE LYS A 94 32.058 -14.415 21.179 1.00 0.00 H +ATOM 1445 2HE LYS A 94 30.473 -13.845 21.710 1.00 0.00 H +ATOM 1446 1HZ LYS A 94 32.053 -13.851 23.496 1.00 0.00 H +ATOM 1447 2HZ LYS A 94 30.851 -14.936 23.814 1.00 0.00 H +ATOM 1448 3HZ LYS A 94 32.332 -15.466 23.318 1.00 0.00 H +ATOM 1449 N ASP A 95 26.701 -14.408 23.998 1.00 0.00 N +ATOM 1450 CA ASP A 95 26.887 -14.434 25.444 1.00 0.00 C +ATOM 1451 C ASP A 95 25.557 -14.290 26.173 1.00 0.00 C +ATOM 1452 O ASP A 95 25.512 -14.267 27.403 1.00 0.00 O +ATOM 1453 CB ASP A 95 27.839 -13.318 25.883 1.00 0.00 C +ATOM 1454 CG ASP A 95 29.251 -13.498 25.343 1.00 0.00 C +ATOM 1455 OD1 ASP A 95 29.621 -14.613 25.062 1.00 0.00 O +ATOM 1456 OD2 ASP A 95 29.947 -12.519 25.218 1.00 0.00 O +ATOM 1457 H ASP A 95 26.622 -13.517 23.528 1.00 0.00 H +ATOM 1458 HA ASP A 95 27.325 -15.393 25.719 1.00 0.00 H +ATOM 1459 1HB ASP A 95 27.455 -12.357 25.541 1.00 0.00 H +ATOM 1460 2HB ASP A 95 27.883 -13.284 26.972 1.00 0.00 H +ATOM 1461 N GLY A 96 24.476 -14.194 25.407 1.00 0.00 N +ATOM 1462 CA GLY A 96 23.141 -14.061 25.978 1.00 0.00 C +ATOM 1463 C GLY A 96 22.980 -12.728 26.697 1.00 0.00 C +ATOM 1464 O GLY A 96 22.329 -12.648 27.739 1.00 0.00 O +ATOM 1465 H GLY A 96 24.581 -14.214 24.402 1.00 0.00 H +ATOM 1466 1HA GLY A 96 22.396 -14.144 25.187 1.00 0.00 H +ATOM 1467 2HA GLY A 96 22.961 -14.879 26.676 1.00 0.00 H +ATOM 1468 N ASN A 97 23.577 -11.683 26.135 1.00 0.00 N +ATOM 1469 CA ASN A 97 23.605 -10.377 26.783 1.00 0.00 C +ATOM 1470 C ASN A 97 22.243 -9.698 26.714 1.00 0.00 C +ATOM 1471 O ASN A 97 21.883 -8.918 27.595 1.00 0.00 O +ATOM 1472 CB ASN A 97 24.673 -9.495 26.161 1.00 0.00 C +ATOM 1473 CG ASN A 97 26.063 -9.892 26.575 1.00 0.00 C +ATOM 1474 OD1 ASN A 97 26.259 -10.501 27.634 1.00 0.00 O +ATOM 1475 ND2 ASN A 97 27.032 -9.560 25.761 1.00 0.00 N +ATOM 1476 H ASN A 97 24.023 -11.796 25.236 1.00 0.00 H +ATOM 1477 HA ASN A 97 23.843 -10.519 27.838 1.00 0.00 H +ATOM 1478 1HB ASN A 97 24.602 -9.548 25.074 1.00 0.00 H +ATOM 1479 2HB ASN A 97 24.503 -8.458 26.451 1.00 0.00 H +ATOM 1480 1HD2 ASN A 97 27.978 -9.799 25.986 1.00 0.00 H +ATOM 1481 2HD2 ASN A 97 26.828 -9.068 24.915 1.00 0.00 H +ATOM 1482 N GLY A 98 21.490 -10.000 25.661 1.00 0.00 N +ATOM 1483 CA GLY A 98 20.232 -9.312 25.397 1.00 0.00 C +ATOM 1484 C GLY A 98 20.440 -8.116 24.478 1.00 0.00 C +ATOM 1485 O GLY A 98 19.482 -7.552 23.950 1.00 0.00 O +ATOM 1486 H GLY A 98 21.797 -10.725 25.028 1.00 0.00 H +ATOM 1487 1HA GLY A 98 19.526 -10.007 24.942 1.00 0.00 H +ATOM 1488 2HA GLY A 98 19.794 -8.981 26.338 1.00 0.00 H +ATOM 1489 N TYR A 99 21.699 -7.732 24.292 1.00 0.00 N +ATOM 1490 CA TYR A 99 22.038 -6.619 23.413 1.00 0.00 C +ATOM 1491 C TYR A 99 23.412 -6.812 22.784 1.00 0.00 C +ATOM 1492 O TYR A 99 24.402 -7.023 23.485 1.00 0.00 O +ATOM 1493 CB TYR A 99 21.987 -5.296 24.180 1.00 0.00 C +ATOM 1494 CG TYR A 99 22.312 -4.086 23.332 1.00 0.00 C +ATOM 1495 CD1 TYR A 99 21.801 -3.982 22.047 1.00 0.00 C +ATOM 1496 CD2 TYR A 99 23.122 -3.081 23.840 1.00 0.00 C +ATOM 1497 CE1 TYR A 99 22.099 -2.877 21.273 1.00 0.00 C +ATOM 1498 CE2 TYR A 99 23.419 -1.976 23.066 1.00 0.00 C +ATOM 1499 CZ TYR A 99 22.911 -1.872 21.787 1.00 0.00 C +ATOM 1500 OH TYR A 99 23.207 -0.772 21.016 1.00 0.00 O +ATOM 1501 H TYR A 99 22.439 -8.223 24.771 1.00 0.00 H +ATOM 1502 HA TYR A 99 21.307 -6.582 22.604 1.00 0.00 H +ATOM 1503 1HB TYR A 99 20.990 -5.158 24.602 1.00 0.00 H +ATOM 1504 2HB TYR A 99 22.692 -5.329 25.010 1.00 0.00 H +ATOM 1505 HD1 TYR A 99 21.165 -4.772 21.647 1.00 0.00 H +ATOM 1506 HD2 TYR A 99 23.524 -3.163 24.850 1.00 0.00 H +ATOM 1507 HE1 TYR A 99 21.697 -2.795 20.263 1.00 0.00 H +ATOM 1508 HE2 TYR A 99 24.056 -1.186 23.465 1.00 0.00 H +ATOM 1509 HH TYR A 99 23.675 -0.125 21.550 1.00 0.00 H +ATOM 1510 N ILE A 100 23.466 -6.739 21.459 1.00 0.00 N +ATOM 1511 CA ILE A 100 24.646 -7.166 20.716 1.00 0.00 C +ATOM 1512 C ILE A 100 25.373 -5.975 20.105 1.00 0.00 C +ATOM 1513 O ILE A 100 24.759 -5.124 19.462 1.00 0.00 O +ATOM 1514 CB ILE A 100 24.265 -8.161 19.604 1.00 0.00 C +ATOM 1515 CG1 ILE A 100 23.350 -9.256 20.158 1.00 0.00 C +ATOM 1516 CG2 ILE A 100 25.513 -8.769 18.983 1.00 0.00 C +ATOM 1517 CD1 ILE A 100 22.702 -10.108 19.091 1.00 0.00 C +ATOM 1518 H ILE A 100 22.670 -6.379 20.953 1.00 0.00 H +ATOM 1519 HA ILE A 100 25.327 -7.664 21.405 1.00 0.00 H +ATOM 1520 HB ILE A 100 23.701 -7.642 18.829 1.00 0.00 H +ATOM 1521 1HG1 ILE A 100 23.922 -9.909 20.816 1.00 0.00 H +ATOM 1522 2HG1 ILE A 100 22.560 -8.802 20.756 1.00 0.00 H +ATOM 1523 1HG2 ILE A 100 25.226 -9.469 18.200 1.00 0.00 H +ATOM 1524 2HG2 ILE A 100 26.128 -7.978 18.555 1.00 0.00 H +ATOM 1525 3HG2 ILE A 100 26.082 -9.295 19.750 1.00 0.00 H +ATOM 1526 1HD1 ILE A 100 22.069 -10.861 19.561 1.00 0.00 H +ATOM 1527 2HD1 ILE A 100 22.095 -9.478 18.440 1.00 0.00 H +ATOM 1528 3HD1 ILE A 100 23.474 -10.601 18.501 1.00 0.00 H +ATOM 1529 N SER A 101 26.685 -5.920 20.311 1.00 0.00 N +ATOM 1530 CA SER A 101 27.508 -4.867 19.728 1.00 0.00 C +ATOM 1531 C SER A 101 27.711 -5.090 18.235 1.00 0.00 C +ATOM 1532 O SER A 101 27.524 -6.198 17.731 1.00 0.00 O +ATOM 1533 CB SER A 101 28.852 -4.808 20.427 1.00 0.00 C +ATOM 1534 OG SER A 101 29.605 -5.960 20.165 1.00 0.00 O +ATOM 1535 H SER A 101 27.123 -6.626 20.885 1.00 0.00 H +ATOM 1536 HA SER A 101 26.998 -3.913 19.865 1.00 0.00 H +ATOM 1537 1HB SER A 101 29.399 -3.928 20.090 1.00 0.00 H +ATOM 1538 2HB SER A 101 28.699 -4.707 21.501 1.00 0.00 H +ATOM 1539 HG SER A 101 29.220 -6.657 20.702 1.00 0.00 H +ATOM 1540 N ALA A 102 28.096 -4.031 17.531 1.00 0.00 N +ATOM 1541 CA ALA A 102 28.372 -4.120 16.102 1.00 0.00 C +ATOM 1542 C ALA A 102 29.480 -5.126 15.817 1.00 0.00 C +ATOM 1543 O ALA A 102 29.412 -5.880 14.846 1.00 0.00 O +ATOM 1544 CB ALA A 102 28.744 -2.752 15.548 1.00 0.00 C +ATOM 1545 H ALA A 102 28.199 -3.141 17.997 1.00 0.00 H +ATOM 1546 HA ALA A 102 27.468 -4.468 15.603 1.00 0.00 H +ATOM 1547 1HB ALA A 102 28.948 -2.835 14.480 1.00 0.00 H +ATOM 1548 2HB ALA A 102 27.919 -2.058 15.707 1.00 0.00 H +ATOM 1549 3HB ALA A 102 29.632 -2.383 16.059 1.00 0.00 H +ATOM 1550 N ALA A 103 30.500 -5.132 16.668 1.00 0.00 N +ATOM 1551 CA ALA A 103 31.630 -6.038 16.502 1.00 0.00 C +ATOM 1552 C ALA A 103 31.190 -7.493 16.604 1.00 0.00 C +ATOM 1553 O ALA A 103 31.607 -8.335 15.809 1.00 0.00 O +ATOM 1554 CB ALA A 103 32.706 -5.737 17.536 1.00 0.00 C +ATOM 1555 H ALA A 103 30.492 -4.493 17.450 1.00 0.00 H +ATOM 1556 HA ALA A 103 32.045 -5.884 15.506 1.00 0.00 H +ATOM 1557 1HB ALA A 103 33.543 -6.422 17.399 1.00 0.00 H +ATOM 1558 2HB ALA A 103 33.052 -4.711 17.412 1.00 0.00 H +ATOM 1559 3HB ALA A 103 32.294 -5.863 18.536 1.00 0.00 H +ATOM 1560 N GLU A 104 30.345 -7.783 17.588 1.00 0.00 N +ATOM 1561 CA GLU A 104 29.829 -9.132 17.782 1.00 0.00 C +ATOM 1562 C GLU A 104 29.005 -9.584 16.583 1.00 0.00 C +ATOM 1563 O GLU A 104 29.094 -10.734 16.154 1.00 0.00 O +ATOM 1564 CB GLU A 104 28.979 -9.201 19.053 1.00 0.00 C +ATOM 1565 CG GLU A 104 29.778 -9.163 20.347 1.00 0.00 C +ATOM 1566 CD GLU A 104 28.915 -8.965 21.562 1.00 0.00 C +ATOM 1567 OE1 GLU A 104 28.319 -7.922 21.680 1.00 0.00 O +ATOM 1568 OE2 GLU A 104 28.853 -9.859 22.373 1.00 0.00 O +ATOM 1569 H GLU A 104 30.054 -7.049 18.218 1.00 0.00 H +ATOM 1570 HA GLU A 104 30.673 -9.814 17.890 1.00 0.00 H +ATOM 1571 1HB GLU A 104 28.278 -8.365 19.067 1.00 0.00 H +ATOM 1572 2HB GLU A 104 28.392 -10.119 19.049 1.00 0.00 H +ATOM 1573 1HG GLU A 104 30.325 -10.100 20.452 1.00 0.00 H +ATOM 1574 2HG GLU A 104 30.506 -8.354 20.289 1.00 0.00 H +ATOM 1575 N LEU A 105 28.202 -8.672 16.046 1.00 0.00 N +ATOM 1576 CA LEU A 105 27.359 -8.975 14.896 1.00 0.00 C +ATOM 1577 C LEU A 105 28.199 -9.316 13.672 1.00 0.00 C +ATOM 1578 O LEU A 105 27.904 -10.268 12.950 1.00 0.00 O +ATOM 1579 CB LEU A 105 26.443 -7.786 14.581 1.00 0.00 C +ATOM 1580 CG LEU A 105 25.308 -7.537 15.582 1.00 0.00 C +ATOM 1581 CD1 LEU A 105 24.554 -6.273 15.191 1.00 0.00 C +ATOM 1582 CD2 LEU A 105 24.380 -8.742 15.608 1.00 0.00 C +ATOM 1583 H LEU A 105 28.175 -7.744 16.445 1.00 0.00 H +ATOM 1584 HA LEU A 105 26.740 -9.839 15.139 1.00 0.00 H +ATOM 1585 1HB LEU A 105 27.050 -6.883 14.537 1.00 0.00 H +ATOM 1586 2HB LEU A 105 25.992 -7.944 13.601 1.00 0.00 H +ATOM 1587 HG LEU A 105 25.727 -7.380 16.577 1.00 0.00 H +ATOM 1588 1HD1 LEU A 105 23.747 -6.096 15.903 1.00 0.00 H +ATOM 1589 2HD1 LEU A 105 25.237 -5.424 15.200 1.00 0.00 H +ATOM 1590 3HD1 LEU A 105 24.136 -6.393 14.193 1.00 0.00 H +ATOM 1591 1HD2 LEU A 105 23.573 -8.565 16.320 1.00 0.00 H +ATOM 1592 2HD2 LEU A 105 23.959 -8.898 14.614 1.00 0.00 H +ATOM 1593 3HD2 LEU A 105 24.941 -9.627 15.907 1.00 0.00 H +ATOM 1594 N ARG A 106 29.246 -8.531 13.442 1.00 0.00 N +ATOM 1595 CA ARG A 106 30.127 -8.744 12.300 1.00 0.00 C +ATOM 1596 C ARG A 106 30.772 -10.122 12.352 1.00 0.00 C +ATOM 1597 O ARG A 106 30.905 -10.795 11.329 1.00 0.00 O +ATOM 1598 CB ARG A 106 31.214 -7.680 12.258 1.00 0.00 C +ATOM 1599 CG ARG A 106 30.754 -6.314 11.772 1.00 0.00 C +ATOM 1600 CD ARG A 106 31.900 -5.397 11.544 1.00 0.00 C +ATOM 1601 NE ARG A 106 32.673 -5.776 10.373 1.00 0.00 N +ATOM 1602 CZ ARG A 106 33.974 -5.478 10.185 1.00 0.00 C +ATOM 1603 NH1 ARG A 106 34.631 -4.798 11.099 1.00 0.00 N +ATOM 1604 NH2 ARG A 106 34.589 -5.869 9.083 1.00 0.00 N +ATOM 1605 H ARG A 106 29.437 -7.768 14.076 1.00 0.00 H +ATOM 1606 HA ARG A 106 29.535 -8.672 11.388 1.00 0.00 H +ATOM 1607 1HB ARG A 106 31.636 -7.550 13.253 1.00 0.00 H +ATOM 1608 2HB ARG A 106 32.020 -8.009 11.601 1.00 0.00 H +ATOM 1609 1HG ARG A 106 30.212 -6.426 10.833 1.00 0.00 H +ATOM 1610 2HG ARG A 106 30.098 -5.865 12.519 1.00 0.00 H +ATOM 1611 1HD ARG A 106 31.530 -4.383 11.395 1.00 0.00 H +ATOM 1612 2HD ARG A 106 32.561 -5.419 12.410 1.00 0.00 H +ATOM 1613 HE ARG A 106 32.202 -6.301 9.648 1.00 0.00 H +ATOM 1614 1HH1 ARG A 106 34.160 -4.499 11.941 1.00 0.00 H +ATOM 1615 2HH1 ARG A 106 35.605 -4.575 10.958 1.00 0.00 H +ATOM 1616 1HH2 ARG A 106 34.084 -6.392 8.380 1.00 0.00 H +ATOM 1617 2HH2 ARG A 106 35.563 -5.646 8.942 1.00 0.00 H +ATOM 1618 N HIS A 107 31.172 -10.539 13.548 1.00 0.00 N +ATOM 1619 CA HIS A 107 31.768 -11.856 13.741 1.00 0.00 C +ATOM 1620 C HIS A 107 30.825 -12.960 13.281 1.00 0.00 C +ATOM 1621 O HIS A 107 31.194 -13.803 12.462 1.00 0.00 O +ATOM 1622 CB HIS A 107 32.137 -12.072 15.213 1.00 0.00 C +ATOM 1623 CG HIS A 107 32.698 -13.431 15.498 1.00 0.00 C +ATOM 1624 ND1 HIS A 107 33.997 -13.778 15.193 1.00 0.00 N +ATOM 1625 CD2 HIS A 107 32.137 -14.527 16.060 1.00 0.00 C +ATOM 1626 CE1 HIS A 107 34.211 -15.031 15.556 1.00 0.00 C +ATOM 1627 NE2 HIS A 107 33.099 -15.507 16.084 1.00 0.00 N +ATOM 1628 H HIS A 107 31.061 -9.928 14.344 1.00 0.00 H +ATOM 1629 HA HIS A 107 32.680 -11.933 13.150 1.00 0.00 H +ATOM 1630 1HB HIS A 107 32.873 -11.328 15.517 1.00 0.00 H +ATOM 1631 2HB HIS A 107 31.253 -11.931 15.834 1.00 0.00 H +ATOM 1632 HD1 HIS A 107 34.703 -13.168 14.833 1.00 0.00 H +ATOM 1633 HD2 HIS A 107 31.141 -14.729 16.455 1.00 0.00 H +ATOM 1634 HE1 HIS A 107 35.184 -15.496 15.399 1.00 0.00 H +ATOM 1635 N VAL A 108 29.607 -12.950 13.810 1.00 0.00 N +ATOM 1636 CA VAL A 108 28.632 -13.992 13.509 1.00 0.00 C +ATOM 1637 C VAL A 108 28.131 -13.879 12.076 1.00 0.00 C +ATOM 1638 O VAL A 108 28.051 -14.875 11.356 1.00 0.00 O +ATOM 1639 CB VAL A 108 27.437 -13.901 14.477 1.00 0.00 C +ATOM 1640 CG1 VAL A 108 26.349 -14.885 14.073 1.00 0.00 C +ATOM 1641 CG2 VAL A 108 27.902 -14.165 15.901 1.00 0.00 C +ATOM 1642 H VAL A 108 29.349 -12.202 14.438 1.00 0.00 H +ATOM 1643 HA VAL A 108 29.113 -14.962 13.637 1.00 0.00 H +ATOM 1644 HB VAL A 108 27.006 -12.902 14.414 1.00 0.00 H +ATOM 1645 1HG1 VAL A 108 25.512 -14.807 14.768 1.00 0.00 H +ATOM 1646 2HG1 VAL A 108 26.006 -14.654 13.065 1.00 0.00 H +ATOM 1647 3HG1 VAL A 108 26.748 -15.899 14.099 1.00 0.00 H +ATOM 1648 1HG2 VAL A 108 27.053 -14.099 16.579 1.00 0.00 H +ATOM 1649 2HG2 VAL A 108 28.339 -15.163 15.962 1.00 0.00 H +ATOM 1650 3HG2 VAL A 108 28.650 -13.424 16.183 1.00 0.00 H +ATOM 1651 N MET A 109 27.793 -12.661 11.666 1.00 0.00 N +ATOM 1652 CA MET A 109 27.302 -12.416 10.315 1.00 0.00 C +ATOM 1653 C MET A 109 28.284 -12.929 9.270 1.00 0.00 C +ATOM 1654 O MET A 109 27.889 -13.559 8.289 1.00 0.00 O +ATOM 1655 CB MET A 109 27.038 -10.925 10.113 1.00 0.00 C +ATOM 1656 CG MET A 109 25.808 -10.399 10.838 1.00 0.00 C +ATOM 1657 SD MET A 109 25.634 -8.608 10.703 1.00 0.00 S +ATOM 1658 CE MET A 109 24.004 -8.373 11.407 1.00 0.00 C +ATOM 1659 H MET A 109 27.879 -11.885 12.307 1.00 0.00 H +ATOM 1660 HA MET A 109 26.366 -12.958 10.184 1.00 0.00 H +ATOM 1661 1HB MET A 109 27.899 -10.353 10.458 1.00 0.00 H +ATOM 1662 2HB MET A 109 26.913 -10.719 9.049 1.00 0.00 H +ATOM 1663 1HG MET A 109 24.914 -10.864 10.422 1.00 0.00 H +ATOM 1664 2HG MET A 109 25.868 -10.660 11.894 1.00 0.00 H +ATOM 1665 1HE MET A 109 23.752 -7.312 11.394 1.00 0.00 H +ATOM 1666 2HE MET A 109 23.271 -8.928 10.821 1.00 0.00 H +ATOM 1667 3HE MET A 109 23.997 -8.735 12.436 1.00 0.00 H +ATOM 1668 N THR A 110 29.566 -12.655 9.486 1.00 0.00 N +ATOM 1669 CA THR A 110 30.612 -13.121 8.582 1.00 0.00 C +ATOM 1670 C THR A 110 30.556 -14.633 8.408 1.00 0.00 C +ATOM 1671 O THR A 110 30.598 -15.140 7.287 1.00 0.00 O +ATOM 1672 CB THR A 110 32.006 -12.709 9.089 1.00 0.00 C +ATOM 1673 OG1 THR A 110 32.110 -11.279 9.102 1.00 0.00 O +ATOM 1674 CG2 THR A 110 33.091 -13.285 8.192 1.00 0.00 C +ATOM 1675 H THR A 110 29.824 -12.111 10.297 1.00 0.00 H +ATOM 1676 HA THR A 110 30.453 -12.664 7.605 1.00 0.00 H +ATOM 1677 HB THR A 110 32.148 -13.079 10.104 1.00 0.00 H +ATOM 1678 HG1 THR A 110 31.600 -10.928 9.836 1.00 0.00 H +ATOM 1679 1HG2 THR A 110 34.070 -12.984 8.565 1.00 0.00 H +ATOM 1680 2HG2 THR A 110 33.022 -14.372 8.189 1.00 0.00 H +ATOM 1681 3HG2 THR A 110 32.960 -12.911 7.177 1.00 0.00 H +ATOM 1682 N ASN A 111 30.462 -15.349 9.524 1.00 0.00 N +ATOM 1683 CA ASN A 111 30.386 -16.805 9.495 1.00 0.00 C +ATOM 1684 C ASN A 111 29.114 -17.277 8.803 1.00 0.00 C +ATOM 1685 O ASN A 111 29.069 -18.375 8.249 1.00 0.00 O +ATOM 1686 CB ASN A 111 30.471 -17.371 10.901 1.00 0.00 C +ATOM 1687 CG ASN A 111 31.859 -17.291 11.474 1.00 0.00 C +ATOM 1688 OD1 ASN A 111 32.844 -17.193 10.734 1.00 0.00 O +ATOM 1689 ND2 ASN A 111 31.955 -17.330 12.778 1.00 0.00 N +ATOM 1690 H ASN A 111 30.442 -14.872 10.414 1.00 0.00 H +ATOM 1691 HA ASN A 111 31.230 -17.184 8.916 1.00 0.00 H +ATOM 1692 1HB ASN A 111 29.789 -16.826 11.555 1.00 0.00 H +ATOM 1693 2HB ASN A 111 30.154 -18.414 10.893 1.00 0.00 H +ATOM 1694 1HD2 ASN A 111 32.854 -17.281 13.215 1.00 0.00 H +ATOM 1695 2HD2 ASN A 111 31.131 -17.410 13.338 1.00 0.00 H +ATOM 1696 N LEU A 112 28.082 -16.441 8.838 1.00 0.00 N +ATOM 1697 CA LEU A 112 26.805 -16.774 8.218 1.00 0.00 C +ATOM 1698 C LEU A 112 26.801 -16.414 6.738 1.00 0.00 C +ATOM 1699 O LEU A 112 25.819 -16.652 6.034 1.00 0.00 O +ATOM 1700 CB LEU A 112 25.663 -16.041 8.932 1.00 0.00 C +ATOM 1701 CG LEU A 112 25.391 -16.479 10.377 1.00 0.00 C +ATOM 1702 CD1 LEU A 112 24.352 -15.558 11.001 1.00 0.00 C +ATOM 1703 CD2 LEU A 112 24.918 -17.925 10.389 1.00 0.00 C +ATOM 1704 H LEU A 112 28.185 -15.552 9.306 1.00 0.00 H +ATOM 1705 HA LEU A 112 26.645 -17.848 8.311 1.00 0.00 H +ATOM 1706 1HB LEU A 112 25.888 -14.976 8.946 1.00 0.00 H +ATOM 1707 2HB LEU A 112 24.745 -16.190 8.363 1.00 0.00 H +ATOM 1708 HG LEU A 112 26.308 -16.393 10.962 1.00 0.00 H +ATOM 1709 1HD1 LEU A 112 24.159 -15.870 12.028 1.00 0.00 H +ATOM 1710 2HD1 LEU A 112 24.725 -14.534 10.997 1.00 0.00 H +ATOM 1711 3HD1 LEU A 112 23.428 -15.611 10.427 1.00 0.00 H +ATOM 1712 1HD2 LEU A 112 24.726 -18.237 11.416 1.00 0.00 H +ATOM 1713 2HD2 LEU A 112 24.001 -18.013 9.806 1.00 0.00 H +ATOM 1714 3HD2 LEU A 112 25.687 -18.564 9.954 1.00 0.00 H +ATOM 1715 N GLY A 113 27.904 -15.839 6.271 1.00 0.00 N +ATOM 1716 CA GLY A 113 28.061 -15.518 4.857 1.00 0.00 C +ATOM 1717 C GLY A 113 27.615 -14.092 4.563 1.00 0.00 C +ATOM 1718 O GLY A 113 27.502 -13.693 3.404 1.00 0.00 O +ATOM 1719 H GLY A 113 28.653 -15.619 6.911 1.00 0.00 H +ATOM 1720 1HA GLY A 113 29.105 -15.644 4.569 1.00 0.00 H +ATOM 1721 2HA GLY A 113 27.476 -16.216 4.259 1.00 0.00 H +ATOM 1722 N GLU A 114 27.363 -13.327 5.620 1.00 0.00 N +ATOM 1723 CA GLU A 114 26.962 -11.932 5.478 1.00 0.00 C +ATOM 1724 C GLU A 114 28.051 -10.992 5.980 1.00 0.00 C +ATOM 1725 O GLU A 114 28.191 -10.776 7.184 1.00 0.00 O +ATOM 1726 CB GLU A 114 25.660 -11.671 6.237 1.00 0.00 C +ATOM 1727 CG GLU A 114 25.112 -10.260 6.080 1.00 0.00 C +ATOM 1728 CD GLU A 114 23.849 -10.032 6.864 1.00 0.00 C +ATOM 1729 OE1 GLU A 114 23.535 -10.847 7.697 1.00 0.00 O +ATOM 1730 OE2 GLU A 114 23.199 -9.041 6.629 1.00 0.00 O +ATOM 1731 H GLU A 114 27.452 -13.721 6.546 1.00 0.00 H +ATOM 1732 HA GLU A 114 26.797 -11.726 4.420 1.00 0.00 H +ATOM 1733 1HB GLU A 114 24.894 -12.368 5.895 1.00 0.00 H +ATOM 1734 2HB GLU A 114 25.816 -11.853 7.301 1.00 0.00 H +ATOM 1735 1HG GLU A 114 25.867 -9.549 6.414 1.00 0.00 H +ATOM 1736 2HG GLU A 114 24.917 -10.073 5.025 1.00 0.00 H +ATOM 1737 N LYS A 115 28.819 -10.435 5.051 1.00 0.00 N +ATOM 1738 CA LYS A 115 30.017 -9.679 5.398 1.00 0.00 C +ATOM 1739 C LYS A 115 29.753 -8.180 5.362 1.00 0.00 C +ATOM 1740 O LYS A 115 29.755 -7.565 4.295 1.00 0.00 O +ATOM 1741 CB LYS A 115 31.167 -10.034 4.454 1.00 0.00 C +ATOM 1742 CG LYS A 115 31.645 -11.476 4.559 1.00 0.00 C +ATOM 1743 CD LYS A 115 32.793 -11.749 3.599 1.00 0.00 C +ATOM 1744 CE LYS A 115 33.273 -13.189 3.704 1.00 0.00 C +ATOM 1745 NZ LYS A 115 34.380 -13.478 2.752 1.00 0.00 N +ATOM 1746 H LYS A 115 28.567 -10.537 4.078 1.00 0.00 H +ATOM 1747 HA LYS A 115 30.308 -9.942 6.416 1.00 0.00 H +ATOM 1748 1HB LYS A 115 30.859 -9.858 3.423 1.00 0.00 H +ATOM 1749 2HB LYS A 115 32.018 -9.384 4.658 1.00 0.00 H +ATOM 1750 1HG LYS A 115 31.979 -11.676 5.578 1.00 0.00 H +ATOM 1751 2HG LYS A 115 30.821 -12.150 4.327 1.00 0.00 H +ATOM 1752 1HD LYS A 115 32.466 -11.557 2.577 1.00 0.00 H +ATOM 1753 2HD LYS A 115 33.624 -11.082 3.828 1.00 0.00 H +ATOM 1754 1HE LYS A 115 33.622 -13.383 4.718 1.00 0.00 H +ATOM 1755 2HE LYS A 115 32.445 -13.865 3.493 1.00 0.00 H +ATOM 1756 1HZ LYS A 115 34.669 -14.440 2.853 1.00 0.00 H +ATOM 1757 2HZ LYS A 115 34.062 -13.319 1.807 1.00 0.00 H +ATOM 1758 3HZ LYS A 115 35.162 -12.870 2.951 1.00 0.00 H +ATOM 1759 N LEU A 116 29.525 -7.595 6.533 1.00 0.00 N +ATOM 1760 CA LEU A 116 29.231 -6.171 6.634 1.00 0.00 C +ATOM 1761 C LEU A 116 30.354 -5.426 7.343 1.00 0.00 C +ATOM 1762 O LEU A 116 31.087 -6.005 8.145 1.00 0.00 O +ATOM 1763 CB LEU A 116 27.911 -5.954 7.385 1.00 0.00 C +ATOM 1764 CG LEU A 116 26.673 -6.610 6.758 1.00 0.00 C +ATOM 1765 CD1 LEU A 116 25.457 -6.340 7.634 1.00 0.00 C +ATOM 1766 CD2 LEU A 116 26.467 -6.065 5.353 1.00 0.00 C +ATOM 1767 H LEU A 116 29.556 -8.152 7.375 1.00 0.00 H +ATOM 1768 HA LEU A 116 29.132 -5.766 5.628 1.00 0.00 H +ATOM 1769 1HB LEU A 116 28.017 -6.346 8.395 1.00 0.00 H +ATOM 1770 2HB LEU A 116 27.720 -4.883 7.452 1.00 0.00 H +ATOM 1771 HG LEU A 116 26.818 -7.690 6.712 1.00 0.00 H +ATOM 1772 1HD1 LEU A 116 24.578 -6.806 7.188 1.00 0.00 H +ATOM 1773 2HD1 LEU A 116 25.624 -6.757 8.627 1.00 0.00 H +ATOM 1774 3HD1 LEU A 116 25.297 -5.265 7.713 1.00 0.00 H +ATOM 1775 1HD2 LEU A 116 25.588 -6.532 4.907 1.00 0.00 H +ATOM 1776 2HD2 LEU A 116 26.321 -4.986 5.398 1.00 0.00 H +ATOM 1777 3HD2 LEU A 116 27.344 -6.288 4.744 1.00 0.00 H +ATOM 1778 N THR A 117 30.484 -4.138 7.044 1.00 0.00 N +ATOM 1779 CA THR A 117 31.463 -3.290 7.714 1.00 0.00 C +ATOM 1780 C THR A 117 30.926 -2.770 9.041 1.00 0.00 C +ATOM 1781 O THR A 117 29.738 -2.905 9.336 1.00 0.00 O +ATOM 1782 CB THR A 117 31.873 -2.104 6.821 1.00 0.00 C +ATOM 1783 OG1 THR A 117 30.723 -1.294 6.541 1.00 0.00 O +ATOM 1784 CG2 THR A 117 32.469 -2.602 5.513 1.00 0.00 C +ATOM 1785 H THR A 117 29.889 -3.735 6.334 1.00 0.00 H +ATOM 1786 HA THR A 117 32.352 -3.887 7.921 1.00 0.00 H +ATOM 1787 HB THR A 117 32.611 -1.495 7.342 1.00 0.00 H +ATOM 1788 HG1 THR A 117 30.131 -1.773 5.956 1.00 0.00 H +ATOM 1789 1HG2 THR A 117 32.753 -1.750 4.896 1.00 0.00 H +ATOM 1790 2HG2 THR A 117 33.350 -3.208 5.723 1.00 0.00 H +ATOM 1791 3HG2 THR A 117 31.732 -3.204 4.984 1.00 0.00 H +ATOM 1792 N ASP A 118 31.807 -2.176 9.838 1.00 0.00 N +ATOM 1793 CA ASP A 118 31.408 -1.567 11.101 1.00 0.00 C +ATOM 1794 C ASP A 118 30.313 -0.529 10.890 1.00 0.00 C +ATOM 1795 O ASP A 118 29.346 -0.469 11.650 1.00 0.00 O +ATOM 1796 CB ASP A 118 32.612 -0.915 11.786 1.00 0.00 C +ATOM 1797 CG ASP A 118 33.587 -1.932 12.364 1.00 0.00 C +ATOM 1798 OD1 ASP A 118 33.205 -3.067 12.525 1.00 0.00 O +ATOM 1799 OD2 ASP A 118 34.704 -1.564 12.638 1.00 0.00 O +ATOM 1800 H ASP A 118 32.778 -2.146 9.563 1.00 0.00 H +ATOM 1801 HA ASP A 118 31.016 -2.347 11.754 1.00 0.00 H +ATOM 1802 1HB ASP A 118 33.144 -0.290 11.069 1.00 0.00 H +ATOM 1803 2HB ASP A 118 32.265 -0.267 12.592 1.00 0.00 H +ATOM 1804 N GLU A 119 30.470 0.288 9.854 1.00 0.00 N +ATOM 1805 CA GLU A 119 29.537 1.375 9.587 1.00 0.00 C +ATOM 1806 C GLU A 119 28.165 0.841 9.197 1.00 0.00 C +ATOM 1807 O GLU A 119 27.139 1.351 9.645 1.00 0.00 O +ATOM 1808 CB GLU A 119 30.077 2.281 8.478 1.00 0.00 C +ATOM 1809 CG GLU A 119 31.297 3.101 8.873 1.00 0.00 C +ATOM 1810 CD GLU A 119 31.813 3.960 7.752 1.00 0.00 C +ATOM 1811 OE1 GLU A 119 31.298 3.856 6.665 1.00 0.00 O +ATOM 1812 OE2 GLU A 119 32.723 4.720 7.984 1.00 0.00 O +ATOM 1813 H GLU A 119 31.257 0.151 9.235 1.00 0.00 H +ATOM 1814 HA GLU A 119 29.425 1.966 10.497 1.00 0.00 H +ATOM 1815 1HB GLU A 119 30.347 1.675 7.612 1.00 0.00 H +ATOM 1816 2HB GLU A 119 29.296 2.974 8.162 1.00 0.00 H +ATOM 1817 1HG GLU A 119 31.034 3.742 9.715 1.00 0.00 H +ATOM 1818 2HG GLU A 119 32.085 2.425 9.199 1.00 0.00 H +ATOM 1819 N GLU A 120 28.154 -0.190 8.359 1.00 0.00 N +ATOM 1820 CA GLU A 120 26.907 -0.780 7.886 1.00 0.00 C +ATOM 1821 C GLU A 120 26.121 -1.400 9.034 1.00 0.00 C +ATOM 1822 O GLU A 120 24.901 -1.255 9.113 1.00 0.00 O +ATOM 1823 CB GLU A 120 27.189 -1.839 6.818 1.00 0.00 C +ATOM 1824 CG GLU A 120 27.597 -1.274 5.464 1.00 0.00 C +ATOM 1825 CD GLU A 120 28.157 -2.317 4.539 1.00 0.00 C +ATOM 1826 OE1 GLU A 120 29.015 -3.057 4.959 1.00 0.00 O +ATOM 1827 OE2 GLU A 120 27.728 -2.376 3.411 1.00 0.00 O +ATOM 1828 H GLU A 120 29.032 -0.576 8.041 1.00 0.00 H +ATOM 1829 HA GLU A 120 26.297 0.008 7.444 1.00 0.00 H +ATOM 1830 1HB GLU A 120 27.988 -2.497 7.159 1.00 0.00 H +ATOM 1831 2HB GLU A 120 26.301 -2.453 6.670 1.00 0.00 H +ATOM 1832 1HG GLU A 120 26.724 -0.819 4.995 1.00 0.00 H +ATOM 1833 2HG GLU A 120 28.340 -0.493 5.617 1.00 0.00 H +ATOM 1834 N VAL A 121 26.827 -2.092 9.922 1.00 0.00 N +ATOM 1835 CA VAL A 121 26.194 -2.746 11.061 1.00 0.00 C +ATOM 1836 C VAL A 121 25.755 -1.729 12.106 1.00 0.00 C +ATOM 1837 O VAL A 121 24.669 -1.839 12.676 1.00 0.00 O +ATOM 1838 CB VAL A 121 27.165 -3.753 11.706 1.00 0.00 C +ATOM 1839 CG1 VAL A 121 26.577 -4.310 12.994 1.00 0.00 C +ATOM 1840 CG2 VAL A 121 27.474 -4.875 10.725 1.00 0.00 C +ATOM 1841 H VAL A 121 27.827 -2.167 9.805 1.00 0.00 H +ATOM 1842 HA VAL A 121 25.315 -3.285 10.706 1.00 0.00 H +ATOM 1843 HB VAL A 121 28.088 -3.237 11.970 1.00 0.00 H +ATOM 1844 1HG1 VAL A 121 27.277 -5.020 13.436 1.00 0.00 H +ATOM 1845 2HG1 VAL A 121 26.398 -3.494 13.694 1.00 0.00 H +ATOM 1846 3HG1 VAL A 121 25.637 -4.816 12.776 1.00 0.00 H +ATOM 1847 1HG2 VAL A 121 28.162 -5.583 11.187 1.00 0.00 H +ATOM 1848 2HG2 VAL A 121 26.551 -5.388 10.456 1.00 0.00 H +ATOM 1849 3HG2 VAL A 121 27.932 -4.458 9.828 1.00 0.00 H +ATOM 1850 N ASP A 122 26.605 -0.738 12.354 1.00 0.00 N +ATOM 1851 CA ASP A 122 26.287 0.325 13.300 1.00 0.00 C +ATOM 1852 C ASP A 122 25.023 1.069 12.887 1.00 0.00 C +ATOM 1853 O ASP A 122 24.219 1.463 13.733 1.00 0.00 O +ATOM 1854 CB ASP A 122 27.453 1.310 13.411 1.00 0.00 C +ATOM 1855 CG ASP A 122 27.267 2.324 14.532 1.00 0.00 C +ATOM 1856 OD1 ASP A 122 27.144 1.915 15.662 1.00 0.00 O +ATOM 1857 OD2 ASP A 122 27.250 3.498 14.247 1.00 0.00 O +ATOM 1858 H ASP A 122 27.494 -0.721 11.876 1.00 0.00 H +ATOM 1859 HA ASP A 122 26.115 -0.122 14.279 1.00 0.00 H +ATOM 1860 1HB ASP A 122 28.378 0.761 13.587 1.00 0.00 H +ATOM 1861 2HB ASP A 122 27.566 1.848 12.469 1.00 0.00 H +ATOM 1862 N GLU A 123 24.853 1.259 11.583 1.00 0.00 N +ATOM 1863 CA GLU A 123 23.661 1.909 11.053 1.00 0.00 C +ATOM 1864 C GLU A 123 22.420 1.057 11.285 1.00 0.00 C +ATOM 1865 O GLU A 123 21.361 1.571 11.648 1.00 0.00 O +ATOM 1866 CB GLU A 123 23.827 2.189 9.558 1.00 0.00 C +ATOM 1867 CG GLU A 123 22.672 2.957 8.930 1.00 0.00 C +ATOM 1868 CD GLU A 123 22.548 4.360 9.456 1.00 0.00 C +ATOM 1869 OE1 GLU A 123 23.497 4.848 10.021 1.00 0.00 O +ATOM 1870 OE2 GLU A 123 21.503 4.944 9.292 1.00 0.00 O +ATOM 1871 H GLU A 123 25.569 0.945 10.943 1.00 0.00 H +ATOM 1872 HA GLU A 123 23.524 2.858 11.573 1.00 0.00 H +ATOM 1873 1HB GLU A 123 24.739 2.763 9.394 1.00 0.00 H +ATOM 1874 2HB GLU A 123 23.932 1.246 9.020 1.00 0.00 H +ATOM 1875 1HG GLU A 123 22.820 2.998 7.851 1.00 0.00 H +ATOM 1876 2HG GLU A 123 21.745 2.419 9.122 1.00 0.00 H +ATOM 1877 N MET A 124 22.555 -0.247 11.075 1.00 0.00 N +ATOM 1878 CA MET A 124 21.459 -1.180 11.309 1.00 0.00 C +ATOM 1879 C MET A 124 20.980 -1.114 12.754 1.00 0.00 C +ATOM 1880 O MET A 124 19.778 -1.140 13.021 1.00 0.00 O +ATOM 1881 CB MET A 124 21.891 -2.601 10.955 1.00 0.00 C +ATOM 1882 CG MET A 124 22.060 -2.855 9.463 1.00 0.00 C +ATOM 1883 SD MET A 124 22.791 -4.466 9.110 1.00 0.00 S +ATOM 1884 CE MET A 124 21.462 -5.557 9.608 1.00 0.00 C +ATOM 1885 H MET A 124 23.441 -0.603 10.743 1.00 0.00 H +ATOM 1886 HA MET A 124 20.623 -0.897 10.670 1.00 0.00 H +ATOM 1887 1HB MET A 124 22.839 -2.825 11.441 1.00 0.00 H +ATOM 1888 2HB MET A 124 21.153 -3.310 11.333 1.00 0.00 H +ATOM 1889 1HG MET A 124 21.089 -2.802 8.973 1.00 0.00 H +ATOM 1890 2HG MET A 124 22.700 -2.085 9.034 1.00 0.00 H +ATOM 1891 1HE MET A 124 21.762 -6.593 9.450 1.00 0.00 H +ATOM 1892 2HE MET A 124 21.239 -5.400 10.664 1.00 0.00 H +ATOM 1893 3HE MET A 124 20.573 -5.342 9.014 1.00 0.00 H +ATOM 1894 N ILE A 125 21.926 -1.029 13.682 1.00 0.00 N +ATOM 1895 CA ILE A 125 21.601 -0.914 15.099 1.00 0.00 C +ATOM 1896 C ILE A 125 20.874 0.391 15.394 1.00 0.00 C +ATOM 1897 O ILE A 125 19.856 0.404 16.086 1.00 0.00 O +ATOM 1898 CB ILE A 125 22.872 -1.001 15.963 1.00 0.00 C +ATOM 1899 CG1 ILE A 125 23.480 -2.404 15.879 1.00 0.00 C +ATOM 1900 CG2 ILE A 125 22.560 -0.639 17.407 1.00 0.00 C +ATOM 1901 CD1 ILE A 125 24.869 -2.503 16.467 1.00 0.00 C +ATOM 1902 H ILE A 125 22.896 -1.044 13.400 1.00 0.00 H +ATOM 1903 HA ILE A 125 20.943 -1.739 15.370 1.00 0.00 H +ATOM 1904 HB ILE A 125 23.621 -0.309 15.579 1.00 0.00 H +ATOM 1905 1HG1 ILE A 125 22.837 -3.111 16.401 1.00 0.00 H +ATOM 1906 2HG1 ILE A 125 23.530 -2.717 14.836 1.00 0.00 H +ATOM 1907 1HG2 ILE A 125 23.469 -0.706 18.004 1.00 0.00 H +ATOM 1908 2HG2 ILE A 125 22.172 0.378 17.451 1.00 0.00 H +ATOM 1909 3HG2 ILE A 125 21.815 -1.329 17.802 1.00 0.00 H +ATOM 1910 1HD1 ILE A 125 25.233 -3.527 16.370 1.00 0.00 H +ATOM 1911 2HD1 ILE A 125 25.540 -1.828 15.935 1.00 0.00 H +ATOM 1912 3HD1 ILE A 125 24.838 -2.229 17.520 1.00 0.00 H +ATOM 1913 N ARG A 126 21.403 1.490 14.865 1.00 0.00 N +ATOM 1914 CA ARG A 126 20.804 2.803 15.069 1.00 0.00 C +ATOM 1915 C ARG A 126 19.396 2.862 14.491 1.00 0.00 C +ATOM 1916 O ARG A 126 18.493 3.447 15.091 1.00 0.00 O +ATOM 1917 CB ARG A 126 21.658 3.886 14.426 1.00 0.00 C +ATOM 1918 CG ARG A 126 22.985 4.150 15.121 1.00 0.00 C +ATOM 1919 CD ARG A 126 23.821 5.114 14.360 1.00 0.00 C +ATOM 1920 NE ARG A 126 25.185 5.163 14.861 1.00 0.00 N +ATOM 1921 CZ ARG A 126 25.610 5.981 15.844 1.00 0.00 C +ATOM 1922 NH1 ARG A 126 24.768 6.810 16.419 1.00 0.00 N +ATOM 1923 NH2 ARG A 126 26.874 5.949 16.229 1.00 0.00 N +ATOM 1924 H ARG A 126 22.241 1.412 14.306 1.00 0.00 H +ATOM 1925 HA ARG A 126 20.748 2.995 16.141 1.00 0.00 H +ATOM 1926 1HB ARG A 126 21.875 3.614 13.394 1.00 0.00 H +ATOM 1927 2HB ARG A 126 21.103 4.824 14.408 1.00 0.00 H +ATOM 1928 1HG ARG A 126 22.801 4.564 16.112 1.00 0.00 H +ATOM 1929 2HG ARG A 126 23.539 3.216 15.215 1.00 0.00 H +ATOM 1930 1HD ARG A 126 23.853 4.820 13.312 1.00 0.00 H +ATOM 1931 2HD ARG A 126 23.392 6.112 14.443 1.00 0.00 H +ATOM 1932 HE ARG A 126 25.862 4.539 14.443 1.00 0.00 H +ATOM 1933 1HH1 ARG A 126 23.802 6.834 16.125 1.00 0.00 H +ATOM 1934 2HH1 ARG A 126 25.087 7.423 17.156 1.00 0.00 H +ATOM 1935 1HH2 ARG A 126 27.522 5.311 15.786 1.00 0.00 H +ATOM 1936 2HH2 ARG A 126 27.193 6.561 16.965 1.00 0.00 H +ATOM 1937 N GLU A 127 19.214 2.254 13.324 1.00 0.00 N +ATOM 1938 CA GLU A 127 17.902 2.184 12.693 1.00 0.00 C +ATOM 1939 C GLU A 127 16.939 1.339 13.516 1.00 0.00 C +ATOM 1940 O GLU A 127 15.786 1.717 13.722 1.00 0.00 O +ATOM 1941 CB GLU A 127 18.020 1.610 11.279 1.00 0.00 C +ATOM 1942 CG GLU A 127 16.704 1.539 10.517 1.00 0.00 C +ATOM 1943 CD GLU A 127 16.879 1.111 9.087 1.00 0.00 C +ATOM 1944 OE1 GLU A 127 17.998 0.911 8.679 1.00 0.00 O +ATOM 1945 OE2 GLU A 127 15.892 0.985 8.401 1.00 0.00 O +ATOM 1946 H GLU A 127 20.006 1.830 12.862 1.00 0.00 H +ATOM 1947 HA GLU A 127 17.495 3.194 12.626 1.00 0.00 H +ATOM 1948 1HB GLU A 127 18.712 2.218 10.696 1.00 0.00 H +ATOM 1949 2HB GLU A 127 18.432 0.602 11.329 1.00 0.00 H +ATOM 1950 1HG GLU A 127 16.044 0.831 11.018 1.00 0.00 H +ATOM 1951 2HG GLU A 127 16.228 2.518 10.543 1.00 0.00 H +ATOM 1952 N ALA A 128 17.419 0.192 13.985 1.00 0.00 N +ATOM 1953 CA ALA A 128 16.608 -0.700 14.805 1.00 0.00 C +ATOM 1954 C ALA A 128 16.155 -0.011 16.085 1.00 0.00 C +ATOM 1955 O ALA A 128 15.035 -0.221 16.552 1.00 0.00 O +ATOM 1956 CB ALA A 128 17.382 -1.969 15.132 1.00 0.00 C +ATOM 1957 H ALA A 128 18.370 -0.069 13.767 1.00 0.00 H +ATOM 1958 HA ALA A 128 15.717 -0.967 14.236 1.00 0.00 H +ATOM 1959 1HB ALA A 128 16.763 -2.624 15.745 1.00 0.00 H +ATOM 1960 2HB ALA A 128 17.648 -2.481 14.208 1.00 0.00 H +ATOM 1961 3HB ALA A 128 18.288 -1.711 15.678 1.00 0.00 H +ATOM 1962 N ASP A 129 17.032 0.813 16.650 1.00 0.00 N +ATOM 1963 CA ASP A 129 16.713 1.556 17.863 1.00 0.00 C +ATOM 1964 C ASP A 129 15.826 2.756 17.557 1.00 0.00 C +ATOM 1965 O ASP A 129 16.244 3.904 17.709 1.00 0.00 O +ATOM 1966 CB ASP A 129 17.994 2.025 18.557 1.00 0.00 C +ATOM 1967 CG ASP A 129 17.729 2.707 19.892 1.00 0.00 C +ATOM 1968 OD1 ASP A 129 16.634 2.593 20.389 1.00 0.00 O +ATOM 1969 OD2 ASP A 129 18.625 3.336 20.403 1.00 0.00 O +ATOM 1970 H ASP A 129 17.942 0.927 16.228 1.00 0.00 H +ATOM 1971 HA ASP A 129 16.172 0.896 18.541 1.00 0.00 H +ATOM 1972 1HB ASP A 129 18.651 1.171 18.725 1.00 0.00 H +ATOM 1973 2HB ASP A 129 18.525 2.723 17.908 1.00 0.00 H +ATOM 1974 N ILE A 130 14.600 2.484 17.124 1.00 0.00 N +ATOM 1975 CA ILE A 130 13.707 3.531 16.643 1.00 0.00 C +ATOM 1976 C ILE A 130 13.279 4.454 17.777 1.00 0.00 C +ATOM 1977 O ILE A 130 12.840 5.580 17.542 1.00 0.00 O +ATOM 1978 CB ILE A 130 12.459 2.925 15.976 1.00 0.00 C +ATOM 1979 CG1 ILE A 130 11.639 2.132 16.997 1.00 0.00 C +ATOM 1980 CG2 ILE A 130 12.859 2.039 14.806 1.00 0.00 C +ATOM 1981 CD1 ILE A 130 10.310 1.644 16.466 1.00 0.00 C +ATOM 1982 H ILE A 130 14.278 1.526 17.129 1.00 0.00 H +ATOM 1983 HA ILE A 130 14.239 4.126 15.902 1.00 0.00 H +ATOM 1984 HB ILE A 130 11.817 3.725 15.610 1.00 0.00 H +ATOM 1985 1HG1 ILE A 130 12.211 1.267 17.331 1.00 0.00 H +ATOM 1986 2HG1 ILE A 130 11.448 2.754 17.872 1.00 0.00 H +ATOM 1987 1HG2 ILE A 130 11.965 1.618 14.346 1.00 0.00 H +ATOM 1988 2HG2 ILE A 130 13.401 2.631 14.070 1.00 0.00 H +ATOM 1989 3HG2 ILE A 130 13.497 1.231 15.163 1.00 0.00 H +ATOM 1990 1HD1 ILE A 130 9.787 1.091 17.248 1.00 0.00 H +ATOM 1991 2HD1 ILE A 130 9.705 2.497 16.159 1.00 0.00 H +ATOM 1992 3HD1 ILE A 130 10.478 0.991 15.611 1.00 0.00 H +ATOM 1993 N ASP A 131 13.410 3.971 19.008 1.00 0.00 N +ATOM 1994 CA ASP A 131 13.034 4.751 20.181 1.00 0.00 C +ATOM 1995 C ASP A 131 14.183 5.639 20.643 1.00 0.00 C +ATOM 1996 O ASP A 131 13.983 6.579 21.413 1.00 0.00 O +ATOM 1997 CB ASP A 131 12.603 3.828 21.323 1.00 0.00 C +ATOM 1998 CG ASP A 131 11.302 3.092 21.032 1.00 0.00 C +ATOM 1999 OD1 ASP A 131 10.526 3.586 20.249 1.00 0.00 O +ATOM 2000 OD2 ASP A 131 11.098 2.044 21.596 1.00 0.00 O +ATOM 2001 H ASP A 131 13.779 3.039 19.134 1.00 0.00 H +ATOM 2002 HA ASP A 131 12.193 5.392 19.915 1.00 0.00 H +ATOM 2003 1HB ASP A 131 13.385 3.093 21.512 1.00 0.00 H +ATOM 2004 2HB ASP A 131 12.477 4.413 22.235 1.00 0.00 H +ATOM 2005 N GLY A 132 15.386 5.336 20.169 1.00 0.00 N +ATOM 2006 CA GLY A 132 16.573 6.089 20.553 1.00 0.00 C +ATOM 2007 C GLY A 132 16.946 5.826 22.006 1.00 0.00 C +ATOM 2008 O GLY A 132 17.431 6.717 22.704 1.00 0.00 O +ATOM 2009 H GLY A 132 15.481 4.563 19.525 1.00 0.00 H +ATOM 2010 1HA GLY A 132 17.405 5.814 19.905 1.00 0.00 H +ATOM 2011 2HA GLY A 132 16.392 7.153 20.408 1.00 0.00 H +ATOM 2012 N ASP A 133 16.717 4.597 22.458 1.00 0.00 N +ATOM 2013 CA ASP A 133 16.959 4.234 23.849 1.00 0.00 C +ATOM 2014 C ASP A 133 18.414 3.842 24.070 1.00 0.00 C +ATOM 2015 O ASP A 133 18.863 3.700 25.208 1.00 0.00 O +ATOM 2016 CB ASP A 133 16.044 3.082 24.270 1.00 0.00 C +ATOM 2017 CG ASP A 133 14.593 3.511 24.444 1.00 0.00 C +ATOM 2018 OD1 ASP A 133 14.363 4.671 24.689 1.00 0.00 O +ATOM 2019 OD2 ASP A 133 13.730 2.674 24.330 1.00 0.00 O +ATOM 2020 H ASP A 133 16.366 3.897 21.820 1.00 0.00 H +ATOM 2021 HA ASP A 133 16.741 5.099 24.475 1.00 0.00 H +ATOM 2022 1HB ASP A 133 16.086 2.291 23.520 1.00 0.00 H +ATOM 2023 2HB ASP A 133 16.399 2.661 25.211 1.00 0.00 H +ATOM 2024 N GLY A 134 19.148 3.667 22.976 1.00 0.00 N +ATOM 2025 CA GLY A 134 20.545 3.255 23.048 1.00 0.00 C +ATOM 2026 C GLY A 134 20.666 1.741 23.165 1.00 0.00 C +ATOM 2027 O GLY A 134 21.747 1.213 23.426 1.00 0.00 O +ATOM 2028 H GLY A 134 18.727 3.825 22.071 1.00 0.00 H +ATOM 2029 1HA GLY A 134 21.072 3.598 22.157 1.00 0.00 H +ATOM 2030 2HA GLY A 134 21.020 3.729 23.905 1.00 0.00 H +ATOM 2031 N GLN A 135 19.550 1.046 22.970 1.00 0.00 N +ATOM 2032 CA GLN A 135 19.522 -0.407 23.090 1.00 0.00 C +ATOM 2033 C GLN A 135 18.526 -1.021 22.114 1.00 0.00 C +ATOM 2034 O GLN A 135 17.421 -0.509 21.935 1.00 0.00 O +ATOM 2035 CB GLN A 135 19.172 -0.820 24.522 1.00 0.00 C +ATOM 2036 CG GLN A 135 19.102 -2.322 24.738 1.00 0.00 C +ATOM 2037 CD GLN A 135 18.889 -2.688 26.194 1.00 0.00 C +ATOM 2038 OE1 GLN A 135 19.724 -2.391 27.052 1.00 0.00 O +ATOM 2039 NE2 GLN A 135 17.766 -3.338 26.481 1.00 0.00 N +ATOM 2040 H GLN A 135 18.700 1.537 22.733 1.00 0.00 H +ATOM 2041 HA GLN A 135 20.512 -0.793 22.848 1.00 0.00 H +ATOM 2042 1HB GLN A 135 19.916 -0.416 25.209 1.00 0.00 H +ATOM 2043 2HB GLN A 135 18.207 -0.395 24.798 1.00 0.00 H +ATOM 2044 1HG GLN A 135 18.270 -2.723 24.159 1.00 0.00 H +ATOM 2045 2HG GLN A 135 20.038 -2.770 24.406 1.00 0.00 H +ATOM 2046 1HE2 GLN A 135 17.570 -3.606 27.426 1.00 0.00 H +ATOM 2047 2HE2 GLN A 135 17.116 -3.559 25.755 1.00 0.00 H +ATOM 2048 N VAL A 136 18.924 -2.121 21.485 1.00 0.00 N +ATOM 2049 CA VAL A 136 18.023 -2.882 20.627 1.00 0.00 C +ATOM 2050 C VAL A 136 17.685 -4.233 21.244 1.00 0.00 C +ATOM 2051 O VAL A 136 18.573 -5.038 21.523 1.00 0.00 O +ATOM 2052 CB VAL A 136 18.659 -3.098 19.242 1.00 0.00 C +ATOM 2053 CG1 VAL A 136 17.732 -3.911 18.351 1.00 0.00 C +ATOM 2054 CG2 VAL A 136 18.981 -1.756 18.604 1.00 0.00 C +ATOM 2055 H VAL A 136 19.875 -2.439 21.603 1.00 0.00 H +ATOM 2056 HA VAL A 136 17.100 -2.313 20.504 1.00 0.00 H +ATOM 2057 HB VAL A 136 19.577 -3.674 19.360 1.00 0.00 H +ATOM 2058 1HG1 VAL A 136 18.198 -4.055 17.375 1.00 0.00 H +ATOM 2059 2HG1 VAL A 136 17.545 -4.882 18.809 1.00 0.00 H +ATOM 2060 3HG1 VAL A 136 16.789 -3.379 18.226 1.00 0.00 H +ATOM 2061 1HG2 VAL A 136 19.431 -1.916 17.625 1.00 0.00 H +ATOM 2062 2HG2 VAL A 136 18.063 -1.178 18.491 1.00 0.00 H +ATOM 2063 3HG2 VAL A 136 19.678 -1.209 19.238 1.00 0.00 H +ATOM 2064 N ASN A 137 16.395 -4.475 21.455 1.00 0.00 N +ATOM 2065 CA ASN A 137 15.945 -5.678 22.145 1.00 0.00 C +ATOM 2066 C ASN A 137 15.898 -6.871 21.199 1.00 0.00 C +ATOM 2067 O ASN A 137 15.925 -6.709 19.979 1.00 0.00 O +ATOM 2068 CB ASN A 137 14.587 -5.450 22.784 1.00 0.00 C +ATOM 2069 CG ASN A 137 14.635 -4.444 23.900 1.00 0.00 C +ATOM 2070 OD1 ASN A 137 15.641 -4.335 24.611 1.00 0.00 O +ATOM 2071 ND2 ASN A 137 13.567 -3.706 24.067 1.00 0.00 N +ATOM 2072 H ASN A 137 15.710 -3.809 21.129 1.00 0.00 H +ATOM 2073 HA ASN A 137 16.663 -5.916 22.931 1.00 0.00 H +ATOM 2074 1HB ASN A 137 13.882 -5.103 22.027 1.00 0.00 H +ATOM 2075 2HB ASN A 137 14.207 -6.393 23.177 1.00 0.00 H +ATOM 2076 1HD2 ASN A 137 13.542 -3.019 24.795 1.00 0.00 H +ATOM 2077 2HD2 ASN A 137 12.776 -3.828 23.469 1.00 0.00 H +ATOM 2078 N TYR A 138 15.829 -8.069 21.769 1.00 0.00 N +ATOM 2079 CA TYR A 138 15.858 -9.295 20.980 1.00 0.00 C +ATOM 2080 C TYR A 138 14.776 -9.285 19.908 1.00 0.00 C +ATOM 2081 O TYR A 138 14.989 -9.763 18.794 1.00 0.00 O +ATOM 2082 CB TYR A 138 15.695 -10.518 21.886 1.00 0.00 C +ATOM 2083 CG TYR A 138 14.257 -10.834 22.234 1.00 0.00 C +ATOM 2084 CD1 TYR A 138 13.559 -11.782 21.501 1.00 0.00 C +ATOM 2085 CD2 TYR A 138 13.637 -10.175 23.285 1.00 0.00 C +ATOM 2086 CE1 TYR A 138 12.245 -12.070 21.818 1.00 0.00 C +ATOM 2087 CE2 TYR A 138 12.324 -10.463 23.602 1.00 0.00 C +ATOM 2088 CZ TYR A 138 11.629 -11.407 22.873 1.00 0.00 C +ATOM 2089 OH TYR A 138 10.321 -11.694 23.189 1.00 0.00 O +ATOM 2090 H TYR A 138 15.756 -8.132 22.774 1.00 0.00 H +ATOM 2091 HA TYR A 138 16.822 -9.360 20.476 1.00 0.00 H +ATOM 2092 1HB TYR A 138 16.128 -11.393 21.398 1.00 0.00 H +ATOM 2093 2HB TYR A 138 16.242 -10.358 22.815 1.00 0.00 H +ATOM 2094 HD1 TYR A 138 14.046 -12.300 20.674 1.00 0.00 H +ATOM 2095 HD2 TYR A 138 14.186 -9.429 23.860 1.00 0.00 H +ATOM 2096 HE1 TYR A 138 11.697 -12.815 21.242 1.00 0.00 H +ATOM 2097 HE2 TYR A 138 11.836 -9.945 24.428 1.00 0.00 H +ATOM 2098 HH TYR A 138 9.976 -12.337 22.564 1.00 0.00 H +ATOM 2099 N GLU A 139 13.615 -8.738 20.251 1.00 0.00 N +ATOM 2100 CA GLU A 139 12.502 -8.653 19.313 1.00 0.00 C +ATOM 2101 C GLU A 139 12.773 -7.618 18.229 1.00 0.00 C +ATOM 2102 O GLU A 139 12.575 -7.881 17.042 1.00 0.00 O +ATOM 2103 CB GLU A 139 11.207 -8.304 20.052 1.00 0.00 C +ATOM 2104 CG GLU A 139 9.979 -8.210 19.158 1.00 0.00 C +ATOM 2105 CD GLU A 139 8.720 -7.915 19.924 1.00 0.00 C +ATOM 2106 OE1 GLU A 139 8.793 -7.779 21.121 1.00 0.00 O +ATOM 2107 OE2 GLU A 139 7.682 -7.827 19.310 1.00 0.00 O +ATOM 2108 H GLU A 139 13.500 -8.372 21.185 1.00 0.00 H +ATOM 2109 HA GLU A 139 12.379 -9.624 18.832 1.00 0.00 H +ATOM 2110 1HB GLU A 139 11.009 -9.058 20.814 1.00 0.00 H +ATOM 2111 2HB GLU A 139 11.325 -7.347 20.560 1.00 0.00 H +ATOM 2112 1HG GLU A 139 10.137 -7.421 18.423 1.00 0.00 H +ATOM 2113 2HG GLU A 139 9.861 -9.150 18.621 1.00 0.00 H +ATOM 2114 N GLU A 140 13.227 -6.440 18.642 1.00 0.00 N +ATOM 2115 CA GLU A 140 13.481 -5.347 17.712 1.00 0.00 C +ATOM 2116 C GLU A 140 14.564 -5.719 16.707 1.00 0.00 C +ATOM 2117 O GLU A 140 14.473 -5.381 15.527 1.00 0.00 O +ATOM 2118 CB GLU A 140 13.890 -4.083 18.472 1.00 0.00 C +ATOM 2119 CG GLU A 140 12.777 -3.464 19.306 1.00 0.00 C +ATOM 2120 CD GLU A 140 13.274 -2.407 20.252 1.00 0.00 C +ATOM 2121 OE1 GLU A 140 14.398 -2.504 20.685 1.00 0.00 O +ATOM 2122 OE2 GLU A 140 12.530 -1.500 20.542 1.00 0.00 O +ATOM 2123 H GLU A 140 13.401 -6.298 19.627 1.00 0.00 H +ATOM 2124 HA GLU A 140 12.563 -5.141 17.160 1.00 0.00 H +ATOM 2125 1HB GLU A 140 14.721 -4.312 19.139 1.00 0.00 H +ATOM 2126 2HB GLU A 140 14.236 -3.329 17.765 1.00 0.00 H +ATOM 2127 1HG GLU A 140 12.040 -3.020 18.638 1.00 0.00 H +ATOM 2128 2HG GLU A 140 12.284 -4.251 19.875 1.00 0.00 H +ATOM 2129 N PHE A 141 15.590 -6.417 17.183 1.00 0.00 N +ATOM 2130 CA PHE A 141 16.708 -6.811 16.334 1.00 0.00 C +ATOM 2131 C PHE A 141 16.230 -7.603 15.124 1.00 0.00 C +ATOM 2132 O PHE A 141 16.500 -7.234 13.981 1.00 0.00 O +ATOM 2133 CB PHE A 141 17.716 -7.643 17.129 1.00 0.00 C +ATOM 2134 CG PHE A 141 18.840 -8.191 16.297 1.00 0.00 C +ATOM 2135 CD1 PHE A 141 19.938 -7.404 15.984 1.00 0.00 C +ATOM 2136 CD2 PHE A 141 18.801 -9.494 15.824 1.00 0.00 C +ATOM 2137 CE1 PHE A 141 20.973 -7.907 15.218 1.00 0.00 C +ATOM 2138 CE2 PHE A 141 19.834 -10.000 15.060 1.00 0.00 C +ATOM 2139 CZ PHE A 141 20.921 -9.205 14.756 1.00 0.00 C +ATOM 2140 H PHE A 141 15.595 -6.683 18.157 1.00 0.00 H +ATOM 2141 HA PHE A 141 17.206 -5.908 15.977 1.00 0.00 H +ATOM 2142 1HB PHE A 141 18.146 -7.032 17.922 1.00 0.00 H +ATOM 2143 2HB PHE A 141 17.204 -8.479 17.602 1.00 0.00 H +ATOM 2144 HD1 PHE A 141 19.980 -6.378 16.350 1.00 0.00 H +ATOM 2145 HD2 PHE A 141 17.942 -10.122 16.064 1.00 0.00 H +ATOM 2146 HE1 PHE A 141 21.830 -7.278 14.979 1.00 0.00 H +ATOM 2147 HE2 PHE A 141 19.792 -11.027 14.695 1.00 0.00 H +ATOM 2148 HZ PHE A 141 21.735 -9.603 14.152 1.00 0.00 H +ATOM 2149 N VAL A 142 15.517 -8.695 15.383 1.00 0.00 N +ATOM 2150 CA VAL A 142 15.127 -9.622 14.328 1.00 0.00 C +ATOM 2151 C VAL A 142 14.095 -8.996 13.398 1.00 0.00 C +ATOM 2152 O VAL A 142 14.191 -9.118 12.177 1.00 0.00 O +ATOM 2153 CB VAL A 142 14.547 -10.912 14.938 1.00 0.00 C +ATOM 2154 CG1 VAL A 142 14.014 -11.826 13.844 1.00 0.00 C +ATOM 2155 CG2 VAL A 142 15.613 -11.620 15.760 1.00 0.00 C +ATOM 2156 H VAL A 142 15.240 -8.887 16.334 1.00 0.00 H +ATOM 2157 HA VAL A 142 16.013 -9.877 13.745 1.00 0.00 H +ATOM 2158 HB VAL A 142 13.705 -10.653 15.579 1.00 0.00 H +ATOM 2159 1HG1 VAL A 142 13.608 -12.733 14.293 1.00 0.00 H +ATOM 2160 2HG1 VAL A 142 13.228 -11.312 13.292 1.00 0.00 H +ATOM 2161 3HG1 VAL A 142 14.824 -12.090 13.164 1.00 0.00 H +ATOM 2162 1HG2 VAL A 142 15.197 -12.531 16.189 1.00 0.00 H +ATOM 2163 2HG2 VAL A 142 16.458 -11.874 15.119 1.00 0.00 H +ATOM 2164 3HG2 VAL A 142 15.951 -10.963 16.562 1.00 0.00 H +ATOM 2165 N GLN A 143 13.109 -8.325 13.983 1.00 0.00 N +ATOM 2166 CA GLN A 143 12.030 -7.720 13.211 1.00 0.00 C +ATOM 2167 C GLN A 143 12.564 -6.660 12.256 1.00 0.00 C +ATOM 2168 O GLN A 143 12.146 -6.584 11.101 1.00 0.00 O +ATOM 2169 CB GLN A 143 10.984 -7.103 14.143 1.00 0.00 C +ATOM 2170 CG GLN A 143 10.109 -8.120 14.856 1.00 0.00 C +ATOM 2171 CD GLN A 143 9.163 -7.474 15.850 1.00 0.00 C +ATOM 2172 OE1 GLN A 143 9.193 -6.258 16.056 1.00 0.00 O +ATOM 2173 NE2 GLN A 143 8.316 -8.286 16.472 1.00 0.00 N +ATOM 2174 H GLN A 143 13.106 -8.232 14.989 1.00 0.00 H +ATOM 2175 HA GLN A 143 11.552 -8.498 12.616 1.00 0.00 H +ATOM 2176 1HB GLN A 143 11.483 -6.499 14.901 1.00 0.00 H +ATOM 2177 2HB GLN A 143 10.333 -6.441 13.573 1.00 0.00 H +ATOM 2178 1HG GLN A 143 9.514 -8.655 14.115 1.00 0.00 H +ATOM 2179 2HG GLN A 143 10.748 -8.818 15.396 1.00 0.00 H +ATOM 2180 1HE2 GLN A 143 7.667 -7.916 17.139 1.00 0.00 H +ATOM 2181 2HE2 GLN A 143 8.325 -9.266 16.275 1.00 0.00 H +ATOM 2182 N MET A 144 13.491 -5.843 12.745 1.00 0.00 N +ATOM 2183 CA MET A 144 14.043 -4.750 11.954 1.00 0.00 C +ATOM 2184 C MET A 144 15.079 -5.258 10.959 1.00 0.00 C +ATOM 2185 O MET A 144 15.165 -4.768 9.833 1.00 0.00 O +ATOM 2186 CB MET A 144 14.657 -3.693 12.870 1.00 0.00 C +ATOM 2187 CG MET A 144 13.649 -2.938 13.725 1.00 0.00 C +ATOM 2188 SD MET A 144 12.510 -1.944 12.741 1.00 0.00 S +ATOM 2189 CE MET A 144 13.621 -0.698 12.093 1.00 0.00 C +ATOM 2190 H MET A 144 13.822 -5.983 13.689 1.00 0.00 H +ATOM 2191 HA MET A 144 13.235 -4.293 11.384 1.00 0.00 H +ATOM 2192 1HB MET A 144 15.375 -4.165 13.539 1.00 0.00 H +ATOM 2193 2HB MET A 144 15.201 -2.962 12.270 1.00 0.00 H +ATOM 2194 1HG MET A 144 13.067 -3.647 14.313 1.00 0.00 H +ATOM 2195 2HG MET A 144 14.177 -2.277 14.412 1.00 0.00 H +ATOM 2196 1HE MET A 144 13.063 -0.006 11.462 1.00 0.00 H +ATOM 2197 2HE MET A 144 14.076 -0.151 12.919 1.00 0.00 H +ATOM 2198 3HE MET A 144 14.402 -1.179 11.502 1.00 0.00 H +ATOM 2199 N MET A 145 15.865 -6.242 11.382 1.00 0.00 N +ATOM 2200 CA MET A 145 16.804 -6.910 10.489 1.00 0.00 C +ATOM 2201 C MET A 145 16.079 -7.587 9.334 1.00 0.00 C +ATOM 2202 O MET A 145 16.519 -7.518 8.186 1.00 0.00 O +ATOM 2203 CB MET A 145 17.637 -7.929 11.266 1.00 0.00 C +ATOM 2204 CG MET A 145 18.626 -8.713 10.415 1.00 0.00 C +ATOM 2205 SD MET A 145 19.593 -9.891 11.380 1.00 0.00 S +ATOM 2206 CE MET A 145 18.314 -11.030 11.903 1.00 0.00 C +ATOM 2207 H MET A 145 15.810 -6.535 12.347 1.00 0.00 H +ATOM 2208 HA MET A 145 17.472 -6.161 10.066 1.00 0.00 H +ATOM 2209 1HB MET A 145 18.200 -7.419 12.046 1.00 0.00 H +ATOM 2210 2HB MET A 145 16.974 -8.645 11.754 1.00 0.00 H +ATOM 2211 1HG MET A 145 18.086 -9.261 9.643 1.00 0.00 H +ATOM 2212 2HG MET A 145 19.313 -8.023 9.926 1.00 0.00 H +ATOM 2213 1HE MET A 145 18.757 -11.819 12.512 1.00 0.00 H +ATOM 2214 2HE MET A 145 17.567 -10.494 12.490 1.00 0.00 H +ATOM 2215 3HE MET A 145 17.839 -11.472 11.027 1.00 0.00 H +ATOM 2216 N THR A 146 14.965 -8.242 9.643 1.00 0.00 N +ATOM 2217 CA THR A 146 14.151 -8.895 8.624 1.00 0.00 C +ATOM 2218 C THR A 146 13.513 -7.874 7.691 1.00 0.00 C +ATOM 2219 O THR A 146 13.517 -8.045 6.472 1.00 0.00 O +ATOM 2220 CB THR A 146 13.055 -9.766 9.264 1.00 0.00 C +ATOM 2221 OG1 THR A 146 13.660 -10.767 10.094 1.00 0.00 O +ATOM 2222 CG2 THR A 146 12.217 -10.443 8.191 1.00 0.00 C +ATOM 2223 H THR A 146 14.674 -8.289 10.609 1.00 0.00 H +ATOM 2224 HA THR A 146 14.797 -9.539 8.027 1.00 0.00 H +ATOM 2225 HB THR A 146 12.409 -9.143 9.882 1.00 0.00 H +ATOM 2226 HG1 THR A 146 14.008 -10.355 10.889 1.00 0.00 H +ATOM 2227 1HG2 THR A 146 11.447 -11.054 8.662 1.00 0.00 H +ATOM 2228 2HG2 THR A 146 11.746 -9.685 7.565 1.00 0.00 H +ATOM 2229 3HG2 THR A 146 12.855 -11.075 7.575 1.00 0.00 H +ATOM 2230 N ALA A 147 12.966 -6.811 8.271 1.00 0.00 N +ATOM 2231 CA ALA A 147 12.257 -5.798 7.499 1.00 0.00 C +ATOM 2232 C ALA A 147 13.181 -5.124 6.493 1.00 0.00 C +ATOM 2233 O ALA A 147 12.784 -4.842 5.362 1.00 0.00 O +ATOM 2234 CB ALA A 147 11.639 -4.761 8.426 1.00 0.00 C +ATOM 2235 H ALA A 147 13.044 -6.702 9.272 1.00 0.00 H +ATOM 2236 HA ALA A 147 11.460 -6.292 6.942 1.00 0.00 H +ATOM 2237 1HB ALA A 147 11.113 -4.011 7.835 1.00 0.00 H +ATOM 2238 2HB ALA A 147 10.937 -5.250 9.102 1.00 0.00 H +ATOM 2239 3HB ALA A 147 12.424 -4.279 9.007 1.00 0.00 H +ATOM 2240 N LYS A 148 14.416 -4.869 6.911 1.00 0.00 N +ATOM 2241 CA LYS A 148 15.372 -4.145 6.080 1.00 0.00 C +ATOM 2242 C LYS A 148 15.803 -4.981 4.882 1.00 0.00 C +ATOM 2243 O LYS A 148 15.603 -4.581 3.768 1.00 0.00 O +ATOM 2244 OXT LYS A 148 16.343 -6.039 5.051 1.00 0.00 O +ATOM 2245 CB LYS A 148 16.594 -3.735 6.903 1.00 0.00 C +ATOM 2246 CG LYS A 148 17.573 -2.830 6.167 1.00 0.00 C +ATOM 2247 CD LYS A 148 18.689 -2.359 7.087 1.00 0.00 C +ATOM 2248 CE LYS A 148 19.590 -1.348 6.394 1.00 0.00 C +ATOM 2249 NZ LYS A 148 18.879 -0.072 6.110 1.00 0.00 N +ATOM 2250 H LYS A 148 14.701 -5.184 7.827 1.00 0.00 H +ATOM 2251 HA LYS A 148 14.888 -3.244 5.702 1.00 0.00 H +ATOM 2252 1HB LYS A 148 16.268 -3.214 7.803 1.00 0.00 H +ATOM 2253 2HB LYS A 148 17.136 -4.627 7.219 1.00 0.00 H +ATOM 2254 1HG LYS A 148 18.010 -3.373 5.328 1.00 0.00 H +ATOM 2255 2HG LYS A 148 17.043 -1.961 5.779 1.00 0.00 H +ATOM 2256 1HD LYS A 148 18.258 -1.899 7.977 1.00 0.00 H +ATOM 2257 2HD LYS A 148 19.290 -3.214 7.397 1.00 0.00 H +ATOM 2258 1HE LYS A 148 20.452 -1.137 7.025 1.00 0.00 H +ATOM 2259 2HE LYS A 148 19.949 -1.765 5.453 1.00 0.00 H +ATOM 2260 1HZ LYS A 148 19.509 0.570 5.651 1.00 0.00 H +ATOM 2261 2HZ LYS A 148 18.087 -0.253 5.510 1.00 0.00 H +ATOM 2262 3HZ LYS A 148 18.557 0.335 6.977 1.00 0.00 H +TER +# All scores below are weighted scores, not raw scores. +#BEGIN_POSE_ENERGIES_TABLE .//S_00009649.pdb +label fa_atr fa_rep fa_sol fa_intra_rep fa_intra_sol_xover4 lk_ball_wtd fa_elec pro_close hbond_sr_bb hbond_lr_bb hbond_bb_sc hbond_sc dslf_fa13 omega fa_dun p_aa_pp yhh_planarity ref rama_prepro total +weights 1 0.55 1 0.005 1 1 1 1.25 1 1 1 1 1.25 0.4 0.7 0.6 0.625 1 0.45 NA +pose -812.434 85.7414 594.175 1.57767 33.0966 -20.7569 -297.378 0.50437 -78.5551 -2.52311 -41.6563 -29.8709 0 8.76556 210.492 -32.4411 0.01174 -6.58973 -25.4462 -413.287 +ALA:NtermProteinFull_1 -2.76784 0.27549 0.50071 0.00193 0 -0.13136 -0.57965 0 0 0 0 0 0 -0.08288 0 0 0 1.32468 0 -1.45892 +ASP_2 -2.80572 0.19424 3.46845 0.00398 0.28397 0.18973 -3.21298 0 0 0 -0.46278 -0.5392 0 -0.05803 1.59081 0.01639 0 -2.14574 -0.26906 -3.74593 +GLN_3 -2.49016 0.11419 2.37712 0.01301 0.46904 0.13526 -0.76373 0 0 0 -0.88258 0 0 0.02079 2.13878 0.07666 0 -1.45095 -0.3999 -0.64249 +LEU_4 -7.62277 0.82564 2.18653 0.01721 0.04505 0.01722 -1.28411 0 0 0 -0.88258 0 0 0.20613 0.07034 -0.33172 0 1.66147 -0.28517 -5.37675 +THR_5 -4.75714 0.29394 5.03532 0.00746 0.07698 -0.04459 -2.59831 0 0 0 -1.89682 0 0 -0.02068 0.09583 -0.42612 0 1.15175 -0.39552 -3.4779 +GLU_6 -2.65968 0.0779 2.29148 0.00601 0.26815 -0.09536 -0.61604 0 0 0 0 0 0 -0.01635 2.53022 -0.29431 0 -2.72453 -0.53946 -1.77197 +GLU_7 -3.39368 0.26843 3.341 0.00601 0.26036 -0.08921 -0.4906 0 0 0 0 0 0 0.01168 2.63591 -0.15971 0 -2.72453 -0.41777 -0.75213 +GLN_8 -6.91505 0.46637 5.37909 0.00632 0.18626 -0.20036 -1.99697 0 0 0 -1.89682 0 0 0.05205 2.44776 -0.03325 0 -1.45095 -0.20067 -4.15619 +ILE_9 -7.39665 0.4553 3.90101 0.02802 0.07413 -0.21146 -1.8175 0 0 0 0 0 0 0.0156 0.12421 -0.36922 0 2.30374 -0.11868 -3.0115 +ALA_10 -4.30885 0.22087 3.77656 0.00136 0 -0.08299 -1.54717 0 0 0 0 0 0 0.03437 0 -0.22076 0 1.32468 -0.17317 -0.97509 +GLU_11 -4.86693 0.311 5.72168 0.00652 0.71478 0.05236 -3.41541 0 0 0 0 -0.60733 0 0.23487 3.13184 -0.25647 0 -2.72453 -0.39413 -2.09175 +PHE_12 -9.49907 1.14612 3.28812 0.02379 0.17663 -0.06705 -2.04577 0 0 0 0 0 0 -0.03497 2.94911 0.02873 0 1.21829 -0.34942 -3.1655 +LYS_13 -4.36687 0.15968 5.73945 0.01582 0.6028 0.01795 -4.7155 0 0 0 0 -0.60213 0 0.12937 2.31384 -0.00932 0 -0.71458 -0.29662 -1.72612 +GLU_14 -3.69657 0.2677 4.08498 0.0059 0.24831 -0.20228 -1.67766 0 0 0 0 0 0 -0.03083 2.84146 -0.1716 0 -2.72453 -0.23287 -1.28799 +ALA_15 -4.19278 0.3955 2.80339 0.00136 0 -0.1316 -1.33472 0 0 0 0 0 0 0.10699 0 -0.2679 0 1.32468 -0.22047 -1.51554 +PHE_16 -8.23319 1.09511 2.96555 0.05379 0.22362 -0.07121 -3.17381 0 0 0 0 0 0 0.24914 3.91546 0.10016 0 1.21829 -0.28205 -1.93914 +SER_17 -3.18566 0.4847 3.83346 0.00183 0.055 -0.23475 -1.25211 0 0 0 0 0 0 0.38271 0.12124 -0.22535 0 -0.28969 -0.40476 -0.71338 +LEU_18 -5.20996 0.70367 1.1792 0.02051 0.18669 -0.30505 0.02883 0 0 0 0 0 0 0.22092 1.37717 -0.28631 0 1.66147 -0.49494 -0.9178 +PHE_19 -8.43514 1.48941 0.98622 0.02192 0.25516 -0.24401 -1.10331 0 0 0 0 0 0 0.02824 2.14026 0.00224 0 1.21829 0.13409 -3.50663 +ASP_20 -5.86462 0.71306 7.75121 0.00848 0.83278 -0.16019 -6.46172 0 0 0 -1.43075 0 0 0.01245 1.62009 -0.59271 0 -2.14574 0.29271 -5.42496 +LYS_21 -2.63764 0.34075 4.43006 0.01313 0.32473 0.12597 -3.59864 0 0 0 0 -0.77939 0 0.01017 2.33056 -0.02637 0 -0.71458 -0.31625 -0.49749 +ASP_22 -3.4517 0.58172 5.38532 0.00375 0.31513 -0.30677 -2.53429 0 0 0 0 -0.77939 0 -0.03741 2.03008 -0.31529 0 -2.14574 -0.40257 -1.65715 +GLY_23 -2.21771 0.15888 3.07505 0.00011 0 -0.29292 -0.8909 0 0 0 0 0 0 -0.10863 0 -1.0642 0 0.79816 -0.33604 -0.87821 +ASP_24 -3.03275 0.32136 4.31468 0.00389 0.31746 -0.28797 -0.07364 0 0 0 -0.84418 0 0 -0.01047 2.1176 -0.09646 0 -2.14574 -0.26702 0.31677 +GLY_25 -3.14706 0.29354 3.36483 5e-05 0 0.04526 -2.90433 0 0 0 -0.58657 0 0 -0.15025 0 -1.4067 0 0.79816 -0.54485 -4.23794 +THR_26 -3.36995 0.40081 2.99979 0.00938 0.05803 -0.24407 -0.81056 0 0 0 -0.42506 0 0 0.22987 0.05025 -0.0281 0 1.15175 -0.40329 -0.38113 +ILE_27 -6.7241 1.0843 0.43947 0.02206 0.1133 -0.42864 -0.51534 0 0 0 0 0 0 0.14437 2.93586 -0.64346 0 2.30374 -0.04066 -1.30909 +THR_28 -4.84974 0.46361 5.31354 0.00638 0.076 0.08654 -3.45765 0 0 0 -1.487 -0.3907 0 0.00368 0.01386 -0.37009 0 1.15175 -0.38394 -3.82373 +THR_29 -5.76326 0.42841 2.8758 0.00871 0.06266 0.04567 -1.29795 0 0 0 0 -0.38366 0 -0.0126 0.14014 0.05456 0 1.15175 -0.17832 -2.86809 +LYS_30 -3.76506 0.24524 4.90635 0.00842 0.1698 0.02712 -3.44216 0 0 0 0 -0.7323 0 0.03133 1.97404 -0.04988 0 -0.71458 -0.07333 -1.41502 +GLU_31 -6.37519 0.70542 6.60839 0.00551 0.26795 -0.09481 -3.46637 0 0 0 -1.487 -0.3907 0 0.20415 3.41188 -0.2383 0 -2.72453 -0.38554 -3.95914 +LEU_32 -8.83246 1.29782 2.75077 0.01731 0.07115 -0.24829 -2.18113 0 0 0 0 0 0 0.01516 0.87115 -0.18696 0 1.66147 -0.20957 -4.97357 +GLY_33 -3.63399 0.3795 3.39289 0.00012 0 -0.26998 -1.15905 0 0 0 0 0 0 -0.04095 0 0.47485 0 0.79816 0.21485 0.15638 +THR_34 -4.76378 0.28211 4.49802 0.0105 0.06431 -0.01948 -2.39363 0 0 0 -0.82649 0 0 0.09036 -0.00438 -0.01593 0 1.15175 0.20832 -1.71831 +VAL_35 -6.9232 1.7626 2.75902 0.02073 0.0558 -0.06526 -1.93209 0 0 0 0 0 0 -0.03865 0.27253 -0.1612 0 2.64269 0.01423 -1.59282 +MET_36 -9.13588 1.32429 4.22482 0.01173 0.10497 -0.29563 -2.39984 0 0 0 0 0 0 -0.06765 1.39309 0.09383 0 1.65735 -0.03639 -3.1253 +ARG_37 -5.46589 0.98682 5.28884 0.01395 0.41448 -0.05323 -2.58604 0 0 0 -0.82649 0 0 -0.08696 2.32605 -0.16355 0 -0.09474 -0.24471 -0.49148 +SER_38 -4.71777 0.74086 3.85348 0.00184 0.02931 -0.12973 -1.7866 0 0 0 -0.36825 0 0 0.23498 1.27634 -0.33478 0 -0.28969 -0.45648 -1.94649 +LEU_39 -7.65516 0.95074 2.23382 0.01824 0.09964 -0.14735 -1.02191 0 0 0 0 0 0 -0.03167 0.05062 -0.07441 0 1.66147 -0.43092 -4.34688 +GLY_40 -3.33312 0.15632 2.20128 6e-05 0 -0.34132 -0.734 0 0 0 0 0 0 0.06686 0 -1.36984 0 0.79816 -0.67147 -3.22707 +GLN_41 -8.32479 0.77551 6.20051 0.00643 0.21687 -0.40061 -2.19998 0 0 0 0 -1.08386 0 0.21365 3.49874 0.07688 0 -1.45095 -0.52489 -2.99649 +ASN_42 -2.75945 0.36208 3.36074 0.00648 0.33148 -0.35166 -1.12627 0.00026 0 0 -1.01404 0 0 0.19104 1.3601 -0.63888 0 -1.34026 -0.26244 -1.88081 +PRO_43 -4.41558 0.5934 1.74233 0.00357 0.11084 -0.2605 -0.84147 0.00355 0 0 0 0 0 0.05314 0.31237 -0.95363 0 -1.64321 -0.44423 -5.73944 +THR_44 -4.53115 0.25203 5.1006 0.00683 0.07962 0.10411 -2.85745 0 0 0 -1.78157 0 0 0.06531 0.02985 -0.31009 0 1.15175 -0.45046 -3.14062 +GLU_45 -4.28415 0.30712 4.26453 0.00578 0.26133 0.12415 -3.12978 0 0 0 0 -0.7323 0 0.02562 2.56891 -0.32945 0 -2.72453 -0.5208 -4.16358 +ALA_46 -3.10391 0.19413 2.97874 0.00136 0 -0.19264 -0.90806 0 0 0 0 0 0 0.03459 0 -0.10233 0 1.32468 -0.37894 -0.15237 +GLU_47 -5.70498 0.22705 5.77515 0.00535 0.26653 -0.1185 -2.99206 0 0 0 -1.78157 0 0 -0.02651 3.4211 -0.18579 0 -2.72453 -0.24439 -4.08315 +LEU_48 -8.92568 0.88482 3.31011 0.01428 0.07225 -0.04483 -1.68248 0 0 0 0 0 0 0.01753 0.47601 -0.24577 0 1.66147 -0.24546 -4.70774 +GLN_49 -7.09114 0.46533 6.41597 0.0099 0.83559 -0.19578 -3.02913 0 0 0 0 -1.13617 0 0.42992 2.30832 -0.16635 0 -1.45095 -0.20801 -2.8125 +ASP_50 -5.04512 0.25773 6.48842 0.00324 0.66528 -0.12248 -4.07498 0 0 0 0 -0.31872 0 0.22429 2.60136 0.2942 0 -2.14574 -0.067 -1.23951 +MET_51 -9.85672 1.4334 4.34449 0.02159 0.232 -0.05456 -1.66281 0 0 0 0 0 0 0.00116 2.15193 0.0691 0 1.65735 0.23588 -1.42718 +ILE_52 -7.69831 0.63428 4.28074 0.028 0.07283 -0.31656 -1.44255 0 0 0 0 0 0 -0.0176 0.10328 -0.39758 0 2.30374 0.18719 -2.26255 +ASN_53 -4.50664 0.21312 4.59319 0.00576 0.25702 -0.22194 -1.22378 0 0 0 0 -0.75251 0 -0.03861 1.17612 0.50542 0 -1.34026 0.10155 -1.23155 +GLU_54 -4.00749 0.11237 5.04169 0.00731 0.31762 -0.17401 -2.33657 0 0 0 0 -0.5659 0 0.11367 3.45326 -0.11755 0 -2.72453 0.12375 -0.75639 +VAL_55 -8.19798 1.5216 1.88051 0.01975 0.04838 0.17891 -1.53215 0 0 0 0 0 0 0.31019 0.13363 -0.37704 0 2.64269 0.24893 -3.12258 +ASP_56 -6.24065 0.57046 7.39075 0.00944 0.88161 -0.02549 -6.63129 0 0 0 -1.89494 0 0 0.07725 2.44374 -0.61203 0 -2.14574 0.16522 -6.01167 +ALA_57 -2.07042 0.17203 2.25125 0.00137 0 -0.13094 -0.32694 0 0 0 0 0 0 0.02654 0 -0.2463 0 1.32468 -0.38921 0.61207 +ASP_58 -3.32268 0.40777 3.40112 0.00344 0.30875 -0.47695 -0.51617 0 0 0 0 0 0 -0.01489 1.89651 -0.29065 0 -2.14574 -0.47688 -1.22637 +GLY_59 -2.28213 0.14328 2.93229 0.00011 0 -0.26382 -1.0038 0 0 0 0 0 0 -0.01044 0 -0.99972 0 0.79816 -0.36601 -1.05208 +ASN_60 -3.9233 0.42326 4.29823 0.00641 0.26205 -0.19555 -0.56977 0 0 0 -0.91831 0 0 -0.01624 1.24359 0.22094 0 -1.34026 -0.17139 -0.68032 +GLY_61 -2.29739 0.11105 2.91809 5e-05 0 0.20414 -2.47056 0 0 0 -1.40169 0 0 -0.11571 0 -1.39601 0 0.79816 -0.43315 -4.08302 +THR_62 -3.9832 0.43589 2.87251 0.01152 0.07013 -0.35591 -0.26955 0 0 0 0 0 0 -0.05353 0.06898 0.47586 0 1.15175 -0.1583 0.26614 +ILE_63 -6.11359 1.21696 1.50024 0.02899 0.14142 0.02402 -0.80895 0 0 0 0 0 0 0.61056 1.01714 0.3802 0 2.30374 0.22785 0.52857 +ASP_64 -4.40795 0.41279 3.85366 0.00424 0.32858 -0.12849 -3.72444 0 0 0 0 -0.60213 0 -0.05134 1.87667 -0.22879 0 -2.14574 -0.39852 -5.21146 +PHE_65 -7.75038 1.6367 4.00152 0.02166 0.02908 -0.41107 -1.31355 0.05734 0 0 0 0 0 0.19484 2.57304 0.12753 0 1.21829 -0.41095 -0.02596 +PRO_66 -5.52177 0.89679 2.57289 0.00226 0.03416 0.11059 -0.19332 0.44322 0 0 0 0 0 0.137 0.57477 0.50328 0 -1.64321 0.61049 -1.47285 +GLU_67 -5.82126 0.65188 3.13583 0.00606 0.26949 -0.26628 -1.37639 0 0 0 0 0 0 -0.04545 2.54455 -0.31853 0 -2.72453 0.43001 -3.51464 +PHE_68 -11.2308 1.31049 4.26376 0.04676 0.25171 -0.13052 -1.6614 0 0 0 0 0 0 0.10998 3.40958 0.04762 0 1.21829 -0.3368 -2.70133 +LEU_69 -9.64331 1.46526 2.55205 0.01744 0.07477 -0.33151 -2.10095 0 0 0 0 0 0 0.10168 0.35015 -0.24791 0 1.66147 -0.14954 -6.2504 +THR_70 -6.75174 0.42504 5.10836 0.01122 0.06221 -0.27133 -2.41975 0 0 0 -0.46278 0 0 0.07326 0.02836 -0.00725 0 1.15175 0.01491 -3.03773 +MET_71 -7.98967 0.80868 3.13795 0.00612 0.06749 -0.15448 -1.85416 0 0 0 0 0 0 -0.02362 1.38788 0.07121 0 1.65735 0.16311 -2.72214 +MET_72 -8.91448 0.98925 3.28662 0.00627 0.08754 -0.10709 -2.13925 0 0 0 0 0 0 -0.00963 2.48914 0.08979 0 1.65735 0.19584 -2.36864 +ALA_73 -5.05437 0.36348 2.88475 0.00136 0 -0.03522 -1.71763 0 0 0 0 0 0 -0.0175 0 -0.1019 0 1.32468 0.12875 -2.2236 +ARG_74 -5.80731 0.14474 6.0346 0.01077 0.20228 -0.17571 -2.78297 0 0 0 0 -0.5392 0 -0.001 1.38757 -0.1282 0 -0.09474 -0.12562 -1.87479 +LYS_75 -7.58225 0.65998 9.0788 0.01596 0.44126 0.05394 -7.8633 0 0 0 0 -0.88462 0 -0.00576 2.41605 0.0783 0 -0.71458 -0.04485 -4.35107 +MET_76 -7.56683 0.58091 3.51707 0.00721 0.01262 -0.31375 -1.83487 0 0 0 0 0 0 0.02791 1.2528 -0.02919 0 1.65735 -0.02015 -2.70891 +LYS_77 -6.77251 0.55791 6.70057 0.03104 0.6024 -0.05336 -3.72153 0 0 0 0 -0.63133 0 -0.01445 4.0823 0.05991 0 -0.71458 -0.1062 0.02016 +ASP_78 -3.7701 0.19113 5.62525 0.00423 0.30478 -0.26374 -3.01926 0 0 0 0 -0.63133 0 -0.01144 1.95416 -0.16945 0 -2.14574 -0.17137 -2.10289 +THR_79 -4.02235 0.18253 4.17143 0.01071 0.06506 -0.34477 -1.71186 0 0 0 0 0 0 -0.03262 0.0146 0.00793 0 1.15175 -0.12443 -0.63202 +ASP_80 -5.01941 0.31803 6.43607 0.00342 0.47033 -0.25792 -1.43666 0 0 0 0 -0.45189 0 0.39092 3.41505 -0.62575 0 -2.14574 0.08812 1.18457 +SER_81 -4.26814 0.369 5.2854 0.00163 0.07109 -0.08906 -1.1217 0 0 0 -0.80132 0 0 -0.01905 0.09813 -0.40056 0 -0.28969 -0.19521 -1.35947 +GLU_82 -3.76083 0.21943 3.79393 0.01147 1.06456 -0.02015 -2.08463 0 0 0 0 -0.7081 0 0.0053 3.10705 -0.21178 0 -2.72453 -0.52542 -1.8337 +GLU_83 -4.25642 0.23801 4.38109 0.00585 0.25771 -0.3784 -0.86811 0 0 0 0 0 0 0.20332 2.56319 -0.22139 0 -2.72453 -0.4575 -1.25718 +GLU_84 -6.69005 0.39734 7.53508 0.00615 0.67621 -0.14597 -3.10395 0 0 0 -1.81536 0 0 0.14834 3.42701 -0.25699 0 -2.72453 -0.45966 -3.00638 +ILE_85 -9.33453 1.41096 4.39657 0.02891 0.07222 -0.03813 -1.62682 0 0 0 0 0 0 0.02098 0.11033 -0.44042 0 2.30374 -0.22748 -3.32366 +ARG_86 -6.01044 0.15802 6.16147 0.02234 0.54357 -0.0333 -3.74072 0 0 0 0 -1.1012 0 0.09822 1.97185 -0.0678 0 -0.09474 0.16818 -1.92456 +GLU_87 -6.11807 0.48149 7.04425 0.00827 0.81541 0.32725 -4.45716 0 0 0 0 -1.9809 0 -0.03164 3.21613 -0.19861 0 -2.72453 0.0519 -3.56619 +ALA_88 -5.95268 0.74572 2.66321 0.00136 0 -0.07925 -1.55635 0 0 0 0 0 0 0.16902 0 -0.32979 0 1.32468 -0.34003 -3.35411 +PHE_89 -10.2391 1.50524 4.18061 0.02184 0.27823 -0.17991 -2.874 0 0 0 0 0 0 -0.02247 1.7675 -0.09985 0 1.21829 -0.24857 -4.6922 +ARG_90 -4.75736 0.29394 5.18279 0.01748 0.65409 0.0133 -2.07688 0 0 0 0 -0.8797 0 0.02955 2.32827 -0.19786 0 -0.09474 -0.16628 0.34658 +VAL_91 -5.26652 0.69809 1.55926 0.0221 0.05579 -0.03688 -0.69098 0 0 0 0 0 0 0.12109 0.26747 0.04704 0 2.64269 -0.17235 -0.75319 +PHE_92 -10.2265 2.03782 0.70782 0.02112 0.25243 -0.18321 -1.46771 0 0 0 0 0 0 -0.04219 1.83408 0.04522 0 1.21829 0.15291 -5.64994 +ASP_93 -7.01301 0.93331 8.24734 0.00847 0.81778 0.03697 -6.61606 0 0 0 -1.8219 0 0 0.0874 1.87057 -0.63462 0 -2.14574 0.11341 -6.11607 +LYS_94 -2.60887 0.29796 4.5029 0.02246 0.4579 0.11472 -3.67775 0 0 0 0 -0.59918 0 0.75828 2.90723 -0.04759 0 -0.71458 0.02837 1.44185 +ASP_95 -3.38554 0.32617 5.19425 0.0044 0.33483 -0.21468 -3.59078 0 0 0 0 -0.59918 0 -0.02675 1.91051 -0.23245 0 -2.14574 -0.2045 -2.62946 +GLY_96 -2.30019 0.25432 2.95098 0.00012 0 -0.26792 -1.01905 0 0 0 0 0 0 0.09147 0 -0.73403 0 0.79816 -0.45278 -0.67892 +ASN_97 -3.33781 0.34428 4.28298 0.00646 0.26731 -0.10037 -0.97967 0 0 0 -0.84822 0 0 0.08199 1.22292 0.09736 0 -1.34026 -0.1627 -0.46574 +GLY_98 -2.17421 0.19572 2.18919 6e-05 0 -0.09645 -1.31045 0 0 0 -0.97368 0 0 -0.08576 0 -1.48123 0 0.79816 -0.36207 -3.30073 +TYR_99 -6.05743 0.56518 3.08091 0.02851 0.10033 -0.27785 -0.02149 0 0 0 0 0 0 1.0323 2.73909 -0.29611 0.01047 0.58223 -0.07126 1.41488 +ILE_100 -7.40351 1.67397 0.56287 0.02714 0.07097 -0.4007 -0.49599 0 0 0 0 0 0 0.01757 1.92876 -0.74554 0 2.30374 0.07802 -2.3827 +SER_101 -4.51105 0.42602 4.89779 0.0016 0.07336 0.23605 -3.01532 0 0 0 -1.38864 -0.66326 0 -0.01305 0.12831 -0.33847 0 -0.28969 -0.51255 -4.96892 +ALA_102 -4.52609 0.46028 1.91675 0.00136 0 0.05032 -0.72811 0 0 0 0 0 0 -0.03456 0 -0.30347 0 1.32468 -0.50835 -2.34718 +ALA_103 -3.04835 0.20214 2.79374 0.00136 0 -0.1634 -0.814 0 0 0 0 0 0 0.03111 0 -0.10584 0 1.32468 -0.28852 -0.06709 +GLU_104 -5.79867 0.45323 6.22378 0.00489 0.27076 -0.07773 -3.47112 0 0 0 -1.38864 -0.66326 0 -0.01463 4.00662 -0.22376 0 -2.72453 -0.31269 -3.71576 +LEU_105 -9.69146 1.72684 2.44003 0.02035 0.07552 -0.17955 -2.1047 0 0 0 0 0 0 -0.01073 0.53949 -0.23674 0 1.66147 -0.3214 -6.08089 +ARG_106 -8.44078 1.03216 8.42927 0.01529 0.38249 -0.14637 -5.78956 0 0 0 -0.26173 -0.32713 0 0.05417 2.67356 -0.12145 0 -0.09474 -0.28674 -2.88155 +HIS_D_107 -4.40989 0.20585 4.30424 0.00491 0.61486 -0.31867 -1.45207 0 0 0 0 0 0 0.02228 1.17116 -0.34598 0 -0.30065 0.01351 -0.49045 +VAL_108 -7.39452 0.90897 3.09351 0.01877 0.05265 -0.26038 -1.30252 0 0 0 0 0 0 -0.03668 -0.02211 -0.37763 0 2.64269 0.2116 -2.46565 +MET_109 -10.6165 1.57108 5.28308 0.00445 0.04075 -0.16548 -2.90603 0 0 0 0 0 0 0.0458 1.83036 0.02891 0 1.65735 0.08316 -3.14305 +THR_110 -5.34039 0.42761 5.28173 0.01152 0.06348 -0.50465 -2.35063 0 0 0 0 0 0 0.01632 0.05994 0.03349 0 1.15175 0.20061 -0.94923 +ASN_111 -3.43815 0.23762 3.33538 0.00641 0.27065 -0.43686 -0.43389 0 0 0 0 0 0 -0.04632 1.16421 0.02594 0 -1.34026 0.04868 -0.60659 +LEU_112 -6.88076 1.09162 2.93448 0.01759 0.09796 -0.05323 -1.54405 0 0 0 -0.36825 0 0 0.13388 0.11115 -0.12945 0 1.66147 -0.33446 -3.26205 +GLY_113 -2.0598 0.19563 2.15905 6e-05 0 -0.19506 -0.97126 0 0 0 0 0 0 -0.12216 0 -1.48567 0 0.79816 -0.57233 -2.25338 +GLU_114 -6.31904 0.7209 4.9755 0.00898 0.47145 -0.48647 -1.15992 0 0 0 0 0 0 0.12483 3.06797 0.20143 0 -2.72453 0.06155 -1.05734 +LYS_115 -2.39307 0.12588 1.28971 0.00804 0.15523 -0.16334 0.22053 0 0 0 0 0 0 0.01734 1.27259 0.29689 0 -0.71458 0.63427 0.74948 +LEU_116 -5.89279 0.67146 2.16263 0.01729 0.04808 -0.27421 -1.99353 0 0 0 -0.26173 0 0 0.01364 0.11873 -0.24093 0 1.66147 0.18685 -3.78303 +THR_117 -5.29148 0.31797 5.84455 0.00601 0.07303 -0.05655 -3.04647 0 0 0 -1.41265 -0.42485 0 -0.00319 0.04452 -0.48189 0 1.15175 -0.29435 -3.57361 +ASP_118 -4.12622 0.73894 5.07211 0.00431 0.29849 -0.02607 -3.29006 0 0 0 0 -0.32713 0 -0.00878 1.37143 0.20108 0 -2.14574 -0.20971 -2.44735 +GLU_119 -3.15797 0.17449 3.34126 0.00594 0.25933 -0.18768 -0.61964 0 0 0 0 0 0 -0.02662 2.60279 -0.19168 0 -2.72453 -0.15871 -0.68301 +GLU_120 -6.02471 0.31165 6.08205 0.00554 0.28002 -0.03129 -3.22371 0 0 0 -1.41265 -0.42485 0 -0.01971 3.64645 -0.1882 0 -2.72453 -0.34975 -4.0737 +VAL_121 -8.64278 1.17221 2.75862 0.01952 0.05439 -0.17493 -1.50134 0 0 0 0 0 0 0.02545 0.01498 -0.29716 0 2.64269 -0.23132 -4.15968 +ASP_122 -5.69234 0.35985 6.06695 0.00328 0.7064 0.08562 -4.46011 0 0 0 0 -0.77711 0 0.08277 2.95926 0.11457 0 -2.14574 -0.18601 -2.88261 +GLU_123 -4.83964 0.27429 5.21044 0.01056 1.03189 -0.26271 -1.60021 0 0 0 0 0 0 0.10326 2.88075 -0.20545 0 -2.72453 -0.31976 -0.44112 +MET_124 -6.68543 0.47222 4.02618 0.00777 0.00947 -0.01417 -1.60321 0 0 0 0 0 0 0.06282 1.20052 0.00657 0 1.65735 -0.17022 -1.03014 +ILE_125 -7.19097 0.41566 3.14626 0.02797 0.07179 -0.03304 -1.59364 0 0 0 0 0 0 -0.05095 0.0646 -0.45722 0 2.30374 0.02508 -3.27072 +ARG_126 -5.19085 0.25801 5.66164 0.01498 0.31111 -0.13814 -3.09224 0 0 0 0 -0.77711 0 0.11718 2.42972 -0.10751 0 -0.09474 -0.184 -0.79194 +GLU_127 -4.71549 0.31619 5.23693 0.00768 0.34408 0.11619 -2.70392 0 0 0 0 -0.8841 0 0.03558 2.86967 -0.13321 0 -2.72453 -0.32122 -2.55616 +ALA_128 -5.38953 0.7788 2.2094 0.00136 0 -0.1834 -1.41078 0 0 0 0 0 0 0.02029 0 -0.33396 0 1.32468 -0.38928 -3.37242 +ASP_129 -6.7066 0.50427 8.53639 0.0097 0.90681 -0.35946 -6.42008 0 0 0 -1.76029 0 0 0.1448 1.67774 -0.57122 0 -2.14574 -0.19748 -6.38116 +ILE_130 -3.36254 0.50556 2.62292 0.02777 0.08721 -0.21698 -0.48192 0 0 0 0 0 0 -0.052 0.55731 0.41518 0 2.30374 -0.03992 2.36633 +ASP_131 -2.96508 0.44745 3.72543 0.004 0.31913 -0.60602 0.30286 0 0 0 0 0 0 -0.02046 1.78179 -0.2691 0 -2.14574 -0.26402 0.31023 +GLY_132 -2.25152 0.16611 3.00877 0.00011 0 -0.22253 -0.77387 0 0 0 0 0 0 -0.08411 0 -0.94579 0 0.79816 -0.36647 -0.67113 +ASP_133 -2.90317 0.21014 4.2369 0.00454 0.32702 -0.13098 -0.51932 0 0 0 -0.9151 0 0 -0.04092 1.81329 -0.22383 0 -2.14574 -0.43789 -0.72507 +GLY_134 -1.64971 0.17771 2.15028 6e-05 0 -0.04725 -1.61998 0 0 0 -0.84519 0 0 -0.14504 0 -1.42698 0 0.79816 -0.65936 -3.26729 +GLN_135 -4.45102 0.31564 3.17196 0.00783 0.17277 -0.41888 -0.18727 0 0 0 0 -0.59972 0 0.09443 2.75599 -0.15285 0 -1.45095 -0.31992 -1.06198 +VAL_136 -6.54522 0.58804 1.16922 0.01704 0.0464 -0.09775 -0.56931 0 0 0 0 0 0 0.05555 0.02065 -0.67791 0 2.64269 -0.05633 -3.40692 +ASN_137 -5.08579 0.28244 5.23949 0.0053 0.2182 -0.18531 -2.81869 0 0 0 -0.91134 -0.59972 0 0.219 1.70309 0.05369 0 -1.34026 -0.19562 -3.41551 +TYR_138 -6.37018 0.99089 3.14481 0.02562 0.24668 -0.02375 -1.18907 0 0 0 0 -0.7081 0 -0.01622 2.68456 0.18167 0.00127 0.58223 -0.09897 -0.54858 +GLU_139 -5.82222 1.00756 4.56639 0.00818 0.3422 -0.19465 -1.03057 0 0 0 0 -0.58408 0 -0.02655 2.78766 -0.11342 0 -2.72453 -0.07072 -1.85475 +GLU_140 -6.26679 0.30004 6.22125 0.00682 0.28833 -0.38187 -1.84165 0 0 0 -0.91134 0 0 -0.043 3.03798 -0.25711 0 -2.72453 -0.25624 -2.8281 +PHE_141 -9.10686 1.03267 2.25849 0.02339 0.22974 -0.17828 -2.13963 0 0 0 0 0 0 0.17149 1.37543 -0.54799 0 1.21829 -0.08088 -5.74414 +VAL_142 -8.44951 0.94754 2.96359 0.01867 0.0532 -0.31107 -2.20126 0 0 0 0 0 0 -0.04298 -0.00708 -0.33838 0 2.64269 0.1491 -4.57548 +GLN_143 -7.34611 0.70984 5.86845 0.00682 0.18931 -0.13655 -2.38615 0 0 0 0 -0.58408 0 -0.03102 2.56895 -0.02278 0 -1.45095 -0.11197 -2.72623 +MET_144 -6.49473 0.71447 3.71338 0.01244 0.08389 -0.23874 -1.68806 0 0 0 0 0 0 0.54562 1.15105 0.06395 0 1.65735 0.01882 -0.46055 +MET_145 -7.61093 0.63483 2.46684 0.01329 0.04106 -0.1796 -0.49271 0 0 0 0 0 0 0.07238 1.7694 0.02943 0 1.65735 0.09726 -1.5014 +THR_146 -5.74179 0.2875 4.50827 0.00972 0.06367 -0.08952 -1.51564 0 0 0 0 -0.63197 0 -0.0156 0.02255 -0.01638 0 1.15175 0.05644 -1.911 +ALA_147 -4.30645 0.34319 2.17887 0.00136 0 0.14397 -0.6221 0 0 0 0 0 0 -0.00706 0 -0.2567 0 1.32468 -0.15957 -1.35981 +LYS:CtermProteinFull_148 -5.35082 0.2083 7.11342 0.01028 0.39349 0.31547 -4.08976 0 0 0 0 -1.49144 0 0 2.05887 0 0 -0.71458 -0.21322 -1.75998 +#END_POSE_ENERGIES_TABLE .//S_00009649.pdb + +Filter_Stage2_aBefore 0 +Filter_Stage2_bQuarter 0 +Filter_Stage2_cHalf 0 +Filter_Stage2_dEnd 0 +co 20.0379 + diff --git a/source/test/core/scoring/hrf_gbm_test.txt b/source/test/core/scoring/hrf_gbm_test.txt new file mode 100644 index 00000000000..243f4103682 --- /dev/null +++ b/source/test/core/scoring/hrf_gbm_test.txt @@ -0,0 +1,10 @@ +#Residue number and predicted neighbor count +4 6.321125340493278 +9 5.8973608666574675 +12 7.476851700712334 +16 7.778005150654978 +18 5.272394065374206 +19 7.296911708604715 +85 6.789644174952916 +99 5.476246810413212 +141 7.881328996003781