From 9765310aa983c48bcaf9866bf1126634026f4e7c Mon Sep 17 00:00:00 2001 From: ysy Date: Sat, 16 Dec 2023 00:04:58 +0800 Subject: [PATCH 01/47] get template parameter --- .gitignore | 3 + .../example/screening_test/def_ligands1.txt | 1 + unidock/src/cuda/kernel.h | 57 +++++++++++++++---- unidock/src/cuda/monte_carlo.cu | 2 +- unidock/src/main/main.cpp | 37 ++++++++++++ 5 files changed, 89 insertions(+), 11 deletions(-) create mode 100644 unidock/example/screening_test/def_ligands1.txt diff --git a/.gitignore b/.gitignore index 70d07278..1967a9e8 100644 --- a/.gitignore +++ b/.gitignore @@ -11,6 +11,9 @@ unidock/example/screening_test/result unidock/example/screening_test/def_ligands.txt unidock/example/screening_test/rundock.sh unidock/example/screening_test/unidock +unidock/example/screening_test/fail_result +unidock/example/screening_test/unidock_root +unidock/example/screening_test/receptor_grids unidock_tools/dist unidock_tools/dist/* unidock_tools/unidock_tools.egg-info diff --git 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./indata/def_unique_charged/decoys3561.pdbqt ./indata/def_unique_charged/actives161.pdbqt ./indata/def_unique_charged/decoys2265.pdbqt ./indata/def_unique_charged/decoys4143.pdbqt ./indata/def_unique_charged/decoys1156.pdbqt \ No newline at end of file diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 706108bb..25ccfc5b 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -22,10 +22,10 @@ void check(T result, char const *const func, const char *const file, int const l MAX_M_DATA_MI *MAX_M_DATA_MJ *MAX_M_DATA_MK *MAX_NUM_OF_EVERY_M_DATA_ELEMENT // kernel2 macros -#define MAX_NUM_OF_LIG_TORSION 48 +#define MAX_NUM_OF_LIG_TORSION 16 #define MAX_NUM_OF_FLEX_TORSION 1 -#define MAX_NUM_OF_RIGID 128 -#define MAX_NUM_OF_ATOMS 300 +#define MAX_NUM_OF_RIGID 16 +#define MAX_NUM_OF_ATOMS 50 #define SIZE_OF_MOLEC_STRUC \ ((3 + 4 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)) #define SIZE_OF_CHANGE_STRUC \ @@ -33,7 +33,7 @@ void check(T result, char const *const func, const char *const file, int const l #define MAX_HESSIAN_MATRIX_D_SIZE \ ((6 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION) \ * (6 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) / 2) -#define MAX_NUM_OF_LIG_PAIRS 4096 +#define MAX_NUM_OF_LIG_PAIRS 1024 #define MAX_NUM_OF_BFGS_STEPS 64 #define MAX_NUM_OF_RANDOM_MAP 1000 // not too large (stack overflow!) #define GRIDS_SIZE 34 // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) @@ -43,14 +43,14 @@ void check(T result, char const *const func, const char *const file, int const l #define MAX_NUM_OF_GRID_MK 128 // 81 #define MAX_NUM_OF_GRID_POINT 512000 -// #define GRID_MI 65//55 -// #define GRID_MJ 71//55 -// #define GRID_MK 61//81 +#define GRID_MI 65//55 +#define GRID_MJ 71//55 +#define GRID_MK 61//81 #define MAX_PRECAL_NUM_ATOM 30 #define MAX_P_DATA_M_DATA_SIZE \ 45150 // modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, - // select n=140 -// #define MAX_NUM_OF_GRID_ATOMS 150 + // select n=140 +#define MAX_NUM_OF_GRID_ATOMS 150 #define FAST_SIZE 2051 // modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 #define SMOOTH_SIZE 2051 #define MAX_CONTAINER_SIZE_EVERY_WI 5 @@ -58,8 +58,45 @@ void check(T result, char const *const func, const char *const file, int const l #define MAX_THREAD 41700000 // modified for vina1.2, to calculate random map memory upper bound #define MAX_LIGAND_NUM \ 10250 // modified for vina1.2, to calculate precalculate_byatom memory upper - // bound + // bound +// struct MyConfig { +// static constexpr size_t MaxSize = 100; +// static constexpr size_t AnotherValue = 200; +// static constexpr size_t MAX_NUM_OF_LIG_TORSION = 48; +// static constexpr size_t MAX_NUM_OF_FLEX_TORSION = 1; +// static constexpr size_t MAX_NUM_OF_RIGID = 128; +// static constexpr size_t MAX_NUM_OF_ATOMS = 300; +// static constexpr size_t SIZE_OF_MOLEC_STRUC = +// ((3 + 4 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)); +// static constexpr size_t SIZE_OF_CHANGE_STRUC = +// ((3 + 3 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)); +// static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE = +// ((6 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION) +// * (6 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) / 2); +// static constexpr size_t MAX_NUM_OF_LIG_PAIRS =4096; +// static constexpr size_t MAX_NUM_OF_BFGS_STEPS =64; +// static constexpr size_t MAX_NUM_OF_RANDOM_MAP= 1000 ;// not too large (stack overflow!) +// static constexpr size_t GRIDS_SIZE =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) +// static constexpr size_t MAX_NUM_OF_GRID_MI =128; // 55 +// static constexpr size_t MAX_NUM_OF_GRID_MJ= 128; // 55 +// static constexpr size_t MAX_NUM_OF_GRID_MK =128 ; // 81 +// static constexpr size_t MAX_NUM_OF_GRID_POINT =512000; + +// //#define GRID_MI 65//55 +// //#define GRID_MJ 71//55 +// //#define GRID_MK 61//81 +// static constexpr size_t MAX_PRECAL_NUM_ATOM =30; +// static constexpr size_t MAX_P_DATA_M_DATA_SIZE =MAX_NUM_OF_ATOMS*(MAX_NUM_OF_ATOMS+1)/2; +// // modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, select n=140 +// //#define MAX_NUM_OF_GRID_ATOMS 150 +// static constexpr size_t FAST_SIZE =2051 ;// modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 +// static constexpr size_t SMOOTH_SIZE =2051; +// static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI =5; + +// static constexpr size_t MAX_THREAD = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound +// static constexpr size_t MAX_LIGAND_NUM = 10250; +// }; typedef struct { float data[GRIDS_SIZE]; } affinities_cuda_t; diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index bb2c4089..0c47fada 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -448,12 +448,12 @@ __host__ void monte_carlo::operator()( DEBUG_PRINTF("store children nodes\n"); tmp_struct ts; + for (int i = 0; i < m_ligand.children.size(); i++) { ts.parent_index = 0; // Start a new branch, whose parent is 0 ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); } m_cuda->ligand.rigid.num_children = ts.start_index; - // set children map DEBUG_PRINTF("set children map\n"); for (int i = 0; i < MAX_NUM_OF_RIGID; i++) diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index df45d48e..6afd1ad6 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -20,6 +20,7 @@ */ +#include #include #include #include // ligand paths @@ -760,6 +761,42 @@ bug reporting, license agreements, and more information. \n"; DEBUG_PRINTF("%d\n", next_batch_index); int processed_ligands = 0; int batch_id = 0; + size_t max_moveable_atoms =0; + size_t max_num_atoms = 0; + size_t max_num_ligands = 0; + size_t max_num_torsions = 0; + size_t max_num_rigids = 0; + size_t max_num_lig_pairs = 0; + printf("all_ligands.size():%ld\n",all_ligands.size()); + for (int i = 0; i < all_ligands.size(); ++i) { + printf("i=:%d\n",i); + max_moveable_atoms + = std::max(max_moveable_atoms, all_ligands[i].second.num_movable_atoms()); + max_num_atoms = std::max(max_num_atoms, all_ligands[i].second.num_atoms()); + max_num_torsions = std::max(max_num_torsions, sum(all_ligands[i].second.ligands.count_torsions())); + max_num_rigids = std::max(max_num_rigids,all_ligands[i].second.ligands[0].children.size()); + max_num_lig_pairs = std::max(max_num_lig_pairs,all_ligands[i].second.num_internal_pairs()); + + printf("max_moveable_atoms%ld\n",max_moveable_atoms); + printf("num_atoms%ld\n",all_ligands[i].second.num_atoms()); + printf("num_torsions:%ld\n",sum(all_ligands[i].second.ligands.count_torsions())); + printf("num_rigids:%ld\n",all_ligands[i].second.ligands[0].children.size()); + printf("num_internal_pairs:%ld\n",all_ligands[i].second.num_internal_pairs()); + + all_ligands[i].second.about(); + + // printf("max_num_ligands%ld\n",max_num_ligands); + // printf("max_num_other_pairs%ld\n",max_num_other_pairs); + // printf("max_num_flex%ld\n",max_num_flex); + // printf("max_num_ligand_degrees_of_freedom%ld\n",max_num_ligand_degrees_of_freedom); + // printf("max_num_internal_pairs%ld\n",max_num_internal_pairs); + } + printf("max_moveable_atoms%ld\n",max_moveable_atoms); + printf("max_num_atoms%ld\n",max_num_atoms); + printf("max_num_torsions:%ld\n",max_num_torsions); + printf("max_num_rigids:%ld\n",max_num_rigids); + printf("max_num_lig_pairs:%ld\n",max_num_lig_pairs); + while (processed_ligands < all_ligands.size()) { ++batch_id; auto start = std::chrono::system_clock::now(); From b185fc157655712d5f1b05a3a7e9a1c6e4b66a7b Mon Sep 17 00:00:00 2001 From: ysy Date: Sat, 16 Dec 2023 14:32:21 +0800 Subject: [PATCH 02/47] add small size template mode --- unidock/src/main/main.cpp | 250 ++++++++++++++++++++++++++++++++++---- 1 file changed, 227 insertions(+), 23 deletions(-) diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index 6afd1ad6..9bf02786 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -65,6 +65,49 @@ void check_occurrence(boost::program_options::variables_map& vm, if (!vm.count(str)) std::cerr << "Required parameter --" << str << " is missing!\n"; } } +struct Ligand { + int num_atoms; + int num_torsions; + int num_rigids; + int num_lig_pairs; + int index; + float score; +}; + +const float WEIGHT_ATOMS = 128.0/300.0; +const float WEIGHT_TORSIONS = 128.0/48; +const float WEIGHT_RIGIDS = 1.0; +const float WEIGHT_LIG_PAIRS = 1.0/32; + + +float calculateScore(const Ligand &ligand) { + return ligand.num_atoms * WEIGHT_ATOMS + + ligand.num_torsions * WEIGHT_TORSIONS + + ligand.num_rigids * WEIGHT_RIGIDS + + ligand.num_lig_pairs * WEIGHT_LIG_PAIRS; +} +bool compareLigands(const Ligand &a, const Ligand &b) { + return a.score < b.score; +} +void printMaxValues(const std::vector& group) { + int max_atoms = std::numeric_limits::min(); + int max_torsions = std::numeric_limits::min(); + int max_rigids = std::numeric_limits::min(); + int max_lig_pairs = std::numeric_limits::min(); + + for (const auto& ligand : group) { + max_atoms = std::max(max_atoms, ligand.num_atoms); + max_torsions = std::max(max_torsions, ligand.num_torsions); + max_rigids = std::max(max_rigids, ligand.num_rigids); + max_lig_pairs = std::max(max_lig_pairs, ligand.num_lig_pairs); + } + + std::cout << "Max num_atoms: " << max_atoms << std::endl; + std::cout << "Max num_torsions: " << max_torsions << std::endl; + std::cout << "Max num_rigids: " << max_rigids << std::endl; + std::cout << "Max num_lig_pairs: " << max_lig_pairs << std::endl; + std::cout << "Group size: "<< group.size()< &sized_group,std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory){ + int processed_ligands = 0; + int batch_id = 0 ; + while (processed_ligands < sized_group.size()) { + std::cout << batch_type<< std::endl; + printMaxValues(sized_group); + ++batch_id; + auto start = std::chrono::system_clock::now(); + Vina v1(v); // reuse init'ed maps + int batch_size = 0; + int all_atom2_numbers = 0; // total number of atom^2 in current batch + std::vector batch_ligands; // ligands in current batch + v1.bias_batch_list.clear(); + while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + multi_bias) + < max_memory + && processed_ligands + batch_size < sized_group.size()) { + batch_ligands.emplace_back( + all_ligands[sized_group[processed_ligands + batch_size].index].second); + int next_atom_numbers + = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + int next_atom2_numbers + = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + all_atom2_numbers += next_atom2_numbers; + batch_size++; + } + DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + all_atom2_numbers); + + std::cout < batch_ligand_names; + for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); + } + processed_ligands += batch_size; + gpu_out_name = {}; + VINA_RANGE(i, 0, batch_ligand_names.size()) { + gpu_out_name.push_back( + default_output(get_filename(batch_ligand_names[i]), out_dir)); + if (v1.multi_bias) { + std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + if (!bias_file_content.is_open()) { + throw file_error(bias_file, true); + } + // initialize bias object + v1.set_batch_bias(bias_file_content); + bias_file_content.close(); + } + } + v1.set_ligand_from_object_gpu(batch_ligands); + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + batch_ligand_names.size(), (unsigned long long)seed, + refine_step, local_only); + v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + auto end = std::chrono::system_clock::now(); + std::cout << "Batch " << batch_id << " running time: " + << std::chrono::duration_cast(end - start) + .count() + << "ms" << std::endl; + } + } int main(int argc, char* argv[]) { using namespace boost::program_options; const std::string git_version = VERSION; @@ -761,7 +865,10 @@ bug reporting, license agreements, and more information. \n"; DEBUG_PRINTF("%d\n", next_batch_index); int processed_ligands = 0; int batch_id = 0; - size_t max_moveable_atoms =0; + std::vectornum_atoms_vector(all_ligands.size()); + std::vectornum_torsions_vector(all_ligands.size()); + std::vectornum_rigids_vector(all_ligands.size()); + std::vectornum_lig_pairs_vector(all_ligands.size()); size_t max_num_atoms = 0; size_t max_num_ligands = 0; size_t max_num_torsions = 0; @@ -770,18 +877,19 @@ bug reporting, license agreements, and more information. \n"; printf("all_ligands.size():%ld\n",all_ligands.size()); for (int i = 0; i < all_ligands.size(); ++i) { printf("i=:%d\n",i); - max_moveable_atoms - = std::max(max_moveable_atoms, all_ligands[i].second.num_movable_atoms()); - max_num_atoms = std::max(max_num_atoms, all_ligands[i].second.num_atoms()); - max_num_torsions = std::max(max_num_torsions, sum(all_ligands[i].second.ligands.count_torsions())); - max_num_rigids = std::max(max_num_rigids,all_ligands[i].second.ligands[0].children.size()); - max_num_lig_pairs = std::max(max_num_lig_pairs,all_ligands[i].second.num_internal_pairs()); - - printf("max_moveable_atoms%ld\n",max_moveable_atoms); - printf("num_atoms%ld\n",all_ligands[i].second.num_atoms()); - printf("num_torsions:%ld\n",sum(all_ligands[i].second.ligands.count_torsions())); - printf("num_rigids:%ld\n",all_ligands[i].second.ligands[0].children.size()); - printf("num_internal_pairs:%ld\n",all_ligands[i].second.num_internal_pairs()); + num_atoms_vector.at(i) = all_ligands[i].second.num_atoms(); + num_torsions_vector.at(i)=sum(all_ligands[i].second.ligands.count_torsions()); + num_rigids_vector.at(i)=all_ligands[i].second.ligands[0].children.size(); + num_lig_pairs_vector.at(i)=all_ligands[i].second.num_internal_pairs(); + max_num_atoms = std::max(max_num_atoms, num_atoms_vector.at(i)); + max_num_torsions = std::max(max_num_torsions, num_torsions_vector.at(i)); + max_num_rigids = std::max(max_num_rigids,num_rigids_vector.at(i)); + max_num_lig_pairs = std::max(max_num_lig_pairs,num_lig_pairs_vector.at(i)); + + printf("num_atoms%ld\n",num_atoms_vector.at(i)); + printf("num_torsions:%ld\n",num_torsions_vector.at(i)); + printf("num_rigids:%ld\n",num_rigids_vector.at(i)); + printf("num_internal_pairs:%ld\n",num_lig_pairs_vector.at(i)); all_ligands[i].second.about(); @@ -791,14 +899,51 @@ bug reporting, license agreements, and more information. \n"; // printf("max_num_ligand_degrees_of_freedom%ld\n",max_num_ligand_degrees_of_freedom); // printf("max_num_internal_pairs%ld\n",max_num_internal_pairs); } - printf("max_moveable_atoms%ld\n",max_moveable_atoms); + printf("max_num_atoms%ld\n",max_num_atoms); printf("max_num_torsions:%ld\n",max_num_torsions); printf("max_num_rigids:%ld\n",max_num_rigids); printf("max_num_lig_pairs:%ld\n",max_num_lig_pairs); - - while (processed_ligands < all_ligands.size()) { - ++batch_id; + std::vector ligands; + for (int i = 0; i < all_ligands.size(); i++) { + Ligand lig; + lig.num_atoms = num_atoms_vector.at(i); + lig.num_torsions = num_torsions_vector.at(i); + lig.num_rigids = num_rigids_vector.at(i); + lig.num_lig_pairs = num_lig_pairs_vector.at(i); + lig.index = i; + lig.score = calculateScore(lig); + ligands.push_back(lig); + } + std::sort(ligands.begin(), ligands.end(), compareLigands); + int groupSize = ligands.size() / 4; + std::vector smallGroup(ligands.begin(), ligands.begin() + groupSize); + std::vector mediumGroup(ligands.begin() + groupSize, ligands.begin() + 2 * groupSize); + std::vector largeGroup(ligands.begin() + 2 * groupSize, ligands.begin() + 3 * groupSize); + std::vector extraLargeGroup(ligands.begin() + 3 * groupSize, ligands.end()); + std::cout << "Small Group:" << std::endl; + printMaxValues(smallGroup); + + std::cout << "Medium Group:" << std::endl; + printMaxValues(mediumGroup); + + std::cout << "Large Group:" << std::endl; + printMaxValues(largeGroup); + + std::cout << "Extra Large Group:" << std::endl; + printMaxValues(extraLargeGroup); + int processed_ligands_smile = 0; + int smile_batch_id = 0; + int processed_ligands_medium = 0; + int medium_batch_id = 0; + int processed_ligands_large = 0; + int large_batch_id = 0; + int processed_ligands_extra_large = 0; + int extra_larg_batch_id = 0; + while (processed_ligands_smile < smallGroup.size()) { + std::cout << "small batch"<< std::endl; + printMaxValues(smallGroup); + ++smile_batch_id; auto start = std::chrono::system_clock::now(); Vina v1(v); // reuse init'ed maps int batch_size = 0; @@ -808,9 +953,9 @@ bug reporting, license agreements, and more information. \n"; while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, multi_bias) < max_memory - && processed_ligands + batch_size < all_ligands.size()) { + && processed_ligands_smile + batch_size < smallGroup.size()) { batch_ligands.emplace_back( - all_ligands[processed_ligands + batch_size].second); + all_ligands[smallGroup[processed_ligands_smile + batch_size].index].second); int next_atom_numbers = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; int next_atom2_numbers @@ -821,12 +966,12 @@ bug reporting, license agreements, and more information. \n"; DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, all_atom2_numbers); - std::cout << "Batch " << batch_id << " size: " << batch_size << std::endl; + std::cout << "Small Batch " << smile_batch_id << " size: " << batch_size << std::endl; std::vector batch_ligand_names; - for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[i].first); + for (int i = processed_ligands_smile; i < processed_ligands_smile + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[smallGroup[i].index].first); } - processed_ligands += batch_size; + processed_ligands_smile += batch_size; gpu_out_name = {}; VINA_RANGE(i, 0, batch_ligand_names.size()) { gpu_out_name.push_back( @@ -853,6 +998,65 @@ bug reporting, license agreements, and more information. \n"; .count() << "ms" << std::endl; } + + + + // while (processed_ligands < all_ligands.size()) { + // ++batch_id; + // auto start = std::chrono::system_clock::now(); + // Vina v1(v); // reuse init'ed maps + // int batch_size = 0; + // int all_atom2_numbers = 0; // total number of atom^2 in current batch + // std::vector batch_ligands; // ligands in current batch + // v1.bias_batch_list.clear(); + // while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + // multi_bias) + // < max_memory + // && processed_ligands + batch_size < all_ligands.size()) { + // batch_ligands.emplace_back( + // all_ligands[processed_ligands + batch_size].second); + // int next_atom_numbers + // = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + // int next_atom2_numbers + // = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + // all_atom2_numbers += next_atom2_numbers; + // batch_size++; + // } + // DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + // all_atom2_numbers); + + // std::cout << "Batch " << batch_id << " size: " << batch_size << std::endl; + // std::vector batch_ligand_names; + // for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + // batch_ligand_names.push_back(all_ligands[i].first); + // } + // processed_ligands += batch_size; + // gpu_out_name = {}; + // VINA_RANGE(i, 0, batch_ligand_names.size()) { + // gpu_out_name.push_back( + // default_output(get_filename(batch_ligand_names[i]), out_dir)); + // if (v1.multi_bias) { + // std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + // if (!bias_file_content.is_open()) { + // throw file_error(bias_file, true); + // } + + // // initialize bias object + // v1.set_batch_bias(bias_file_content); + // bias_file_content.close(); + // } + // } + // v1.set_ligand_from_object_gpu(batch_ligands); + // v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + // batch_ligand_names.size(), (unsigned long long)seed, + // refine_step, local_only); + // v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + // auto end = std::chrono::system_clock::now(); + // std::cout << "Batch " << batch_id << " running time: " + // << std::chrono::duration_cast(end - start) + // .count() + // << "ms" << std::endl; + // } } } } From c6bb81bec2601ec13c669a23211db541943e61b3 Mon Sep 17 00:00:00 2001 From: ysy Date: Sun, 17 Dec 2023 18:30:13 +0800 Subject: [PATCH 03/47] add small config template --- unidock/CMakeLists.txt | 3 +- unidock/src/cuda/kernel.h | 260 ++++++- unidock/src/cuda/monte_carlo.cu | 1277 ++++++++++++++++++++++++++++++- unidock/src/lib/monte_carlo.h | 47 ++ unidock/src/lib/vina.cpp | 200 +++++ unidock/src/lib/vina.h | 8 + unidock/src/main/main.cpp | 364 ++++++--- 7 files changed, 1962 insertions(+), 197 deletions(-) diff --git a/unidock/CMakeLists.txt b/unidock/CMakeLists.txt index f920aca1..d51eaaae 100644 --- a/unidock/CMakeLists.txt +++ b/unidock/CMakeLists.txt @@ -10,6 +10,7 @@ set(CMAKE_CXX_STANDARD 14) if(NOT CMAKE_BUILD_TYPE) set(CMAKE_BUILD_TYPE Release) endif() +set(CMAKE_CUDA_FLAGS_DEBUG "-g -G") Option(Boost_USE_STATIC_LIBS "Whether to use static libs for boost" OFF) include(CheckLanguage) @@ -47,7 +48,7 @@ add_library(lib OBJECT src/lib/ad4cache.cpp src/lib/cache.cpp src/lib/non_cache.cpp src/lib/conf_independent.cpp src/lib/coords.cpp src/lib/grid.cpp src/lib/szv_grid.cpp src/lib/model.cpp src/lib/mutate.cpp src/lib/parallel_mc.cpp src/lib/parse_pdbqt.cpp src/lib/quasi_newton.cpp src/lib/quaternion.cpp src/lib/random.cpp src/lib/utils.cpp src/lib/vina.cpp src/lib/precalculate.h) # src/lib/monte_carlo # set(CMAKE_CURRENT_SOURCE_DIR ${CMAKE_SOURCE_DIR}/src/cuda) -add_library(cuda OBJECT src/cuda/monte_carlo.cu src/cuda/precalculate.cu) +add_library(cuda OBJECT src/lib/monte_carlo.h src/cuda/monte_carlo.cu src/cuda/precalculate.cu) target_link_libraries(${VINA_BIN_NAME} cuda lib) target_include_directories(${VINA_BIN_NAME} PUBLIC ${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES}) # For detecting CUDA memory size install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/${VINA_BIN_NAME} TYPE BIN) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 25ccfc5b..f57813b1 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -59,44 +59,78 @@ void check(T result, char const *const func, const char *const file, int const l #define MAX_LIGAND_NUM \ 10250 // modified for vina1.2, to calculate precalculate_byatom memory upper // bound -// struct MyConfig { -// static constexpr size_t MaxSize = 100; -// static constexpr size_t AnotherValue = 200; -// static constexpr size_t MAX_NUM_OF_LIG_TORSION = 48; -// static constexpr size_t MAX_NUM_OF_FLEX_TORSION = 1; -// static constexpr size_t MAX_NUM_OF_RIGID = 128; -// static constexpr size_t MAX_NUM_OF_ATOMS = 300; -// static constexpr size_t SIZE_OF_MOLEC_STRUC = -// ((3 + 4 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)); -// static constexpr size_t SIZE_OF_CHANGE_STRUC = -// ((3 + 3 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)); -// static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE = -// ((6 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION) -// * (6 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) / 2); -// static constexpr size_t MAX_NUM_OF_LIG_PAIRS =4096; -// static constexpr size_t MAX_NUM_OF_BFGS_STEPS =64; -// static constexpr size_t MAX_NUM_OF_RANDOM_MAP= 1000 ;// not too large (stack overflow!) -// static constexpr size_t GRIDS_SIZE =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) - -// static constexpr size_t MAX_NUM_OF_GRID_MI =128; // 55 -// static constexpr size_t MAX_NUM_OF_GRID_MJ= 128; // 55 -// static constexpr size_t MAX_NUM_OF_GRID_MK =128 ; // 81 -// static constexpr size_t MAX_NUM_OF_GRID_POINT =512000; - -// //#define GRID_MI 65//55 -// //#define GRID_MJ 71//55 -// //#define GRID_MK 61//81 -// static constexpr size_t MAX_PRECAL_NUM_ATOM =30; -// static constexpr size_t MAX_P_DATA_M_DATA_SIZE =MAX_NUM_OF_ATOMS*(MAX_NUM_OF_ATOMS+1)/2; -// // modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, select n=140 -// //#define MAX_NUM_OF_GRID_ATOMS 150 -// static constexpr size_t FAST_SIZE =2051 ;// modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 -// static constexpr size_t SMOOTH_SIZE =2051; -// static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI =5; - -// static constexpr size_t MAX_THREAD = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound -// static constexpr size_t MAX_LIGAND_NUM = 10250; -// }; +struct SizeConfig { +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 48; +static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; +static constexpr size_t MAX_NUM_OF_RIGID_ = 128; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 300; +static constexpr size_t SIZE_OF_MOLEC_STRUC_ = +((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t SIZE_OF_CHANGE_STRUC_ = + ((3 + 3 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = + ((6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_) + * (6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) / 2); +static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =4096; +static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; +static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) +static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) + +static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MK_ =128 ; // 81 +static constexpr size_t MAX_NUM_OF_GRID_POINT_ =512000; + +//#define GRID_MI 65//55 +//#define GRID_MJ 71//55 +//#define GRID_MK 61//81 +static constexpr size_t MAX_PRECAL_NUM_ATOM_ =30; +static constexpr size_t MAX_P_DATA_M_DATA_SIZE_ =MAX_NUM_OF_ATOMS_*(MAX_NUM_OF_ATOMS_+1)/2; +// modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, select n=140 +//#define MAX_NUM_OF_GRID_ATOMS 150 +static constexpr size_t FAST_SIZE_ =2051 ;// modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 +static constexpr size_t SMOOTH_SIZE_ =2051; +static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI_ =5; + +static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound +static constexpr size_t MAX_LIGAND_NUM_ = 10250; +}; +struct SmallConfig { +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 8; +static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; +static constexpr size_t MAX_NUM_OF_RIGID_ = 5; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 40; +static constexpr size_t SIZE_OF_MOLEC_STRUC_ = +((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t SIZE_OF_CHANGE_STRUC_ = + ((3 + 3 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = + ((6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_) + * (6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) / 2); +static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =250; +static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; +static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) +static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) + +static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MK_ =128 ; // 81 +static constexpr size_t MAX_NUM_OF_GRID_POINT_ =512000; + +//#define GRID_MI 65//55 +//#define GRID_MJ 71//55 +//#define GRID_MK 61//81 +static constexpr size_t MAX_PRECAL_NUM_ATOM_ =30; +static constexpr size_t MAX_P_DATA_M_DATA_SIZE_ =MAX_NUM_OF_ATOMS_*(MAX_NUM_OF_ATOMS_+1)/2; +// modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, select n=140 +//#define MAX_NUM_OF_GRID_ATOMS 150 +static constexpr size_t FAST_SIZE_ =2051 ;// modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 +static constexpr size_t SMOOTH_SIZE_ =2051; +static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI_ =5; + +static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound +static constexpr size_t MAX_LIGAND_NUM_ = 10250; +}; typedef struct { float data[GRIDS_SIZE]; } affinities_cuda_t; @@ -254,3 +288,153 @@ typedef struct { float data[MAX_HESSIAN_MATRIX_D_SIZE]; int dim; } matrix_d; + +template +struct matrix_d_ { + float data[Config::MAX_HESSIAN_MATRIX_D_SIZE_]; + int dim; +} ; + +template +struct affinities_cuda_t_ { + float data[Config::GRIDS_SIZE_]; +} ; + +template +struct grid_atoms_cuda_t_ { + atom_cuda_t atoms[Config::MAX_NUM_OF_ATOMS_]; +} ; +template +struct m_coords_cuda_t_ { + float coords[Config::MAX_NUM_OF_ATOMS_][3]; +} ; +template +struct m_minus_forces_t_ { + float coords[Config::MAX_NUM_OF_ATOMS_][3]; +} ; +template +struct output_type_cuda_t_ { // namely molec_struc + float position[3]; + float orientation[4]; + float lig_torsion[Config::MAX_NUM_OF_LIG_TORSION_]; + float flex_torsion[Config::MAX_NUM_OF_FLEX_TORSION_]; + float lig_torsion_size; + float coords[Config::MAX_NUM_OF_ATOMS_][3]; + float e; +} ; + + +template +struct change_cuda_t_{ // namely change_struc + float position[3]; + float orientation[3]; + float lig_torsion[Config::MAX_NUM_OF_LIG_TORSION_]; + float flex_torsion[Config::MAX_NUM_OF_FLEX_TORSION_]; + float lig_torsion_size; +} ; +template +struct rigid_cuda_t_{ // depth-first order + int atom_range[Config::MAX_NUM_OF_RIGID_][2]; + float origin[Config::MAX_NUM_OF_RIGID_][3]; + float orientation_m[Config::MAX_NUM_OF_RIGID_][9]; // This matrix is fixed to 3*3 + float orientation_q[Config::MAX_NUM_OF_RIGID_][4]; + + float axis[Config::MAX_NUM_OF_RIGID_][3]; // 1st column is root node, all 0s + float relative_axis[Config::MAX_NUM_OF_RIGID_][3]; // 1st column is root node, all 0s + float relative_origin[Config::MAX_NUM_OF_RIGID_][3]; // 1st column is root node, all 0s + + int parent[Config::MAX_NUM_OF_RIGID_]; // every node has only 1 parent node + bool children_map[Config::MAX_NUM_OF_RIGID_] + [Config::MAX_NUM_OF_RIGID_]; // chidren_map[i][j] = true if node i's child is node j + bool descendant_map[Config::MAX_NUM_OF_RIGID_][Config::MAX_NUM_OF_RIGID_]; + int num_children; + +} ; + +template +struct lig_pairs_cuda_t_{ + int type_pair_index[Config::MAX_NUM_OF_LIG_PAIRS_]; + int a[Config::MAX_NUM_OF_LIG_PAIRS_]; + int b[Config::MAX_NUM_OF_LIG_PAIRS_]; + int num_pairs; +} ; +template +struct ligand_cuda_t_ { + lig_pairs_cuda_t_ pairs; + rigid_cuda_t_ rigid; + int begin; + int end; +} ; +template +struct random_maps_t_{ + int int_map[Config::MAX_NUM_OF_RANDOM_MAP_]; + float pi_map[Config::MAX_NUM_OF_RANDOM_MAP_]; + float sphere_map[Config::MAX_NUM_OF_RANDOM_MAP_][3]; +} ; + +template +struct m_cuda_t_{ + atom_cuda_t atoms[Config::MAX_NUM_OF_ATOMS_]; + m_coords_cuda_t_ m_coords; + m_minus_forces_t_ minus_forces; + ligand_cuda_t_ ligand; + int m_num_movable_atoms; // will be -1 if ligand parsing failed +} ; +template +struct grid_cuda_t_{ + float m_init[3]; + float m_range[3]; + float m_factor[3]; + float m_dim_fl_minus_1[3]; + float m_factor_inv[3]; + int m_i; + int m_j; + int m_k; + float m_data[Config::MAX_NUM_OF_GRID_POINT_]; +} ; +template +struct ig_cuda_t_ { + int atu; + float slope; + grid_cuda_t_ grids[Config::GRIDS_SIZE_]; +} ; +template +struct p_m_data_cuda_t_{ + float fast[Config::FAST_SIZE_]; + float smooth[Config::SMOOTH_SIZE_][2]; + float factor; +} ; +template +struct p_cuda_t_ { + float m_cutoff_sqr; + int n; + float factor; + int m_data_size; + p_m_data_cuda_t_ *m_data; +} ; +template +struct p_cuda_t_cpu_ { + float m_cutoff_sqr; + int n; + float factor; + int m_data_size; + p_m_data_cuda_t_ m_data[Config::MAX_P_DATA_M_DATA_SIZE_]; +} ; + +template +struct output_container_cuda_t_{ + output_type_cuda_t_ container[Config::MAX_CONTAINER_SIZE_EVERY_WI_]; + int current_size; +} ; +template +struct precalculate_element_cuda_t_ { + float fast[Config::FAST_SIZE_]; + float smooth[Config::SMOOTH_SIZE_][2]; // smooth + float factor; +} ; +template +struct pot_cuda_t_{ + float ptmp[Config::MAX_NUM_OF_RIGID_][3]; + float p[Config::MAX_NUM_OF_RIGID_][3]; + float o[Config::MAX_NUM_OF_RIGID_][3]; +} ; \ No newline at end of file diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 0c47fada..9ea72ea8 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -243,6 +243,33 @@ std::vector monte_carlo::cuda_to_vina(output_type_cuda_t results_pt } return results_vina; } +std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t results_ptr[], + int thread) const { + // DEBUG_PRINTF("entering cuda_to_vina\n"); + std::vector results_vina; + for (int i = 0; i < thread; ++i) { + output_type_cuda_t results = results_ptr[i]; + conf tmp_c; + tmp_c.ligands.resize(1); + // Position + for (int j = 0; j < 3; j++) tmp_c.ligands[0].rigid.position[j] = results.position[j]; + // Orientation + qt q(results.orientation[0], results.orientation[1], results.orientation[2], + results.orientation[3]); + tmp_c.ligands[0].rigid.orientation = q; + output_type tmp_vina(tmp_c, results.e); + // torsion + for (int j = 0; j < results.lig_torsion_size; j++) + tmp_vina.c.ligands[0].torsions.push_back(results.lig_torsion[j]); + // coords + for (int j = 0; j < MAX_NUM_OF_ATOMS; j++) { + vec v_tmp(results.coords[j][0], results.coords[j][1], results.coords[j][2]); + if (v_tmp[0] * v_tmp[1] * v_tmp[2] != 0) tmp_vina.coords.push_back(v_tmp); + } + results_vina.push_back(tmp_vina); + } + return results_vina; +} __host__ void monte_carlo::operator()( std::vector &m_gpu, std::vector &out_gpu, @@ -809,53 +836,1227 @@ __host__ void monte_carlo::operator()( DEBUG_PRINTF("exit monte_carlo\n"); } +__host__ void monte_carlo_template::operator()( + std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + /* Definitions from vina1.2 */ + DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug -bool metropolis_accept(fl old_f, fl new_f, fl temperature, rng &generator) { - if (new_f < old_f) return true; - const fl acceptance_probability = std::exp((old_f - new_f) / temperature); - return random_fl(0, 1, generator) < acceptance_probability; -} - -__host__ void monte_carlo::operator()(model &m, output_container &out, const precalculate_byatom &p, - const igrid &ig, const vec &corner1, const vec &corner2, - rng &generator) const { - int evalcount = 0; vec authentic_v(1000, 1000, 1000); // FIXME? this is here to avoid max_fl/max_fl - conf_size s = m.get_size(); - change g(s); - output_type tmp(s, 0); - tmp.c.randomize(corner1, corner2, generator); - fl best_e = max_fl; + quasi_newton quasi_newton_par; - quasi_newton_par.max_steps = local_steps; - VINA_U_FOR(step, global_steps) { - // if(increment_me) - // ++(*increment_me); - if ((max_evals > 0) & (evalcount > max_evals)) break; - output_type candidate = tmp; - mutate_conf(candidate.c, m, mutation_amplitude, generator); - quasi_newton_par(m, p, ig, candidate, g, hunt_cap, evalcount); - if (step == 0 || metropolis_accept(tmp.e, candidate.e, temperature, generator)) { - tmp = candidate; + const int quasi_newton_par_max_steps = local_steps; // no need to decrease step - m.set(tmp.c); // FIXME? useless? + /* Allocate CPU memory and define new data structure */ + DEBUG_PRINTF("Allocating CPU memory\n"); // debug + m_cuda_t *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t))); - // FIXME only for very promising ones - if (tmp.e < best_e || out.size() < num_saved_mins) { - quasi_newton_par(m, p, ig, tmp, g, authentic_v, evalcount); - m.set(tmp.c); // FIXME? useless? - tmp.coords = m.get_heavy_atom_movable_coords(); - add_to_output_container(out, tmp, min_rmsd, - num_saved_mins); // 20 - max size - if (tmp.e < best_e) best_e = tmp.e; + output_type_cuda_t *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t))); + + ig_cuda_t *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t))); + + p_cuda_t_cpu *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu))); + + /* End CPU allocation */ + + /* Allocate GPU memory */ + DEBUG_PRINTF("Allocating GPU memory\n"); + size_t m_cuda_size = sizeof(m_cuda_t); + DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); + size_t ig_cuda_size = sizeof(ig_cuda_t); + DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + + size_t p_cuda_size_gpu = sizeof(p_cuda_t); + DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + + // rand_molec_struc_gpu + float *rand_molec_struc_gpu; + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + float epsilon_fl_float = static_cast(epsilon_fl); + + // use cuRand to generate random values on GPU + curandStatePhilox4_32_10_t *states; + DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); + + // hunt_cap_gpu + float *hunt_cap_gpu; + float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), + static_cast(hunt_cap[2])}; + + checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); + // Preparing m related data + m_cuda_t *m_cuda_gpu; + DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); + checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); + // Preparing p related data + + p_cuda_t *p_cuda_gpu; + checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); + DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); + // Preparing ig related data (cache related data) + ig_cuda_t *ig_cuda_gpu; + + float *authentic_v_gpu; + float authentic_v_float[3] + = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), + static_cast(authentic_v[2])}; + + checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); + // Preparing result data + output_type_cuda_t *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t))); + + m_cuda_t *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t))); + + matrix_d *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d))); + + /* End Allocating GPU Memory */ + + assert(num_of_ligands <= MAX_LIGAND_NUM); + assert(thread <= MAX_THREAD); + + struct tmp_struct { + int start_index = 0; + int parent_index = 0; + void store_node(tree &child_ptr, rigid_cuda_t &rigid) { + start_index++; // start with index 1, index 0 is root node + rigid.parent[start_index] = parent_index; + rigid.atom_range[start_index][0] = child_ptr.node.begin; + rigid.atom_range[start_index][1] = child_ptr.node.end; + for (int i = 0; i < 9; i++) + rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; + rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); + rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); + rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); + rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; + rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; + rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; + rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; + } + if (child_ptr.children.size() == 0) + return; + else { + assert(start_index < MAX_NUM_OF_RIGID); + int parent_index_tmp = start_index; + for (int i = 0; i < child_ptr.children.size(); i++) { + this->parent_index = parent_index_tmp; // Update parent index + this->store_node(child_ptr.children[i], rigid); + } } } - } - VINA_CHECK(!out.empty()); - VINA_CHECK(out.front().e <= out.back().e); // make sure the sorting worked in the correct order -} + }; + + for (int l = 0; l < num_of_ligands; ++l) { + model &m = m_gpu[l]; + const precalculate_byatom &p = p_gpu[l]; + + /* Prepare m related data */ + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c = m.get_initial_conf(); + + assert(m.atoms.size() < MAX_NUM_OF_ATOMS); + + // Preparing ligand data + DEBUG_PRINTF("prepare ligand data\n"); + assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! + assert(m.ligands.size() <= 1); // Only one ligand supported! + + if (m.ligands.size() == 0) { // ligand parsing error + m_cuda->m_num_movable_atoms = -1; + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t), cudaMemcpyHostToDevice)); + } else { + for (int i = 0; i < m.atoms.size(); i++) { + m_cuda->atoms[i].types[0] + = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) + m_cuda->atoms[i].types[1] = m.atoms[i].ad; + m_cuda->atoms[i].types[2] = m.atoms[i].xs; + m_cuda->atoms[i].types[3] = m.atoms[i].sy; + for (int j = 0; j < 3; j++) { + m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords + } + } + + // To store atoms coords + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; + } + } + + // To store minus forces + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; + } + } + m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); + for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { + m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; + m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; + m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; + } + m_cuda->ligand.begin = m.ligands[0].begin; // 0 + m_cuda->ligand.end = m.ligands[0].end; // 29 + ligand &m_ligand = m.ligands[0]; // Only support one ligand + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, MAX_NUM_OF_ATOMS); + assert(m_ligand.end < MAX_NUM_OF_ATOMS); + + // Store root node + m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; + m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; + for (int i = 0; i < 3; i++) + m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; + for (int i = 0; i < 9; i++) + m_cuda->ligand.rigid.orientation_m[0][i] + = m_ligand.node.get_orientation_m().data[i]; + m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); + m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); + m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); + m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + m_cuda->ligand.rigid.axis[0][i] = 0; + m_cuda->ligand.rigid.relative_axis[0][i] = 0; + m_cuda->ligand.rigid.relative_origin[0][i] = 0; + } + + // Store children nodes (in depth-first order) + DEBUG_PRINTF("store children nodes\n"); + + tmp_struct ts; + + for (int i = 0; i < m_ligand.children.size(); i++) { + ts.parent_index = 0; // Start a new branch, whose parent is 0 + ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); + } + m_cuda->ligand.rigid.num_children = ts.start_index; + // set children map + DEBUG_PRINTF("set children map\n"); + for (int i = 0; i < MAX_NUM_OF_RIGID; i++) + for (int j = 0; j < MAX_NUM_OF_RIGID; j++) { + m_cuda->ligand.rigid.children_map[i][j] = false; + m_cuda->ligand.rigid.descendant_map[i][j] = false; + } + + for (int i = MAX_NUM_OF_RIGID - 1; i >= 0; i--) { + if (i > 0) { + m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; + } + for (int j = i + 1; j < MAX_NUM_OF_RIGID; j++) { + if (m_cuda->ligand.rigid.descendant_map[i][j]) + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] + = true; + } + } + m_cuda->m_num_movable_atoms = m.num_movable_atoms(); + + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t), cudaMemcpyHostToDevice)); + + /* Prepare rand_molec_struc data */ + int lig_torsion_size = tmp.c.ligands[0].torsions.size(); + DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); + int flex_torsion_size; + if (tmp.c.flex.size() != 0) + flex_torsion_size = tmp.c.flex[0].torsions.size(); + else + flex_torsion_size = 0; + // std::vector uniform_data; + // uniform_data.resize(thread); + + for (int i = 0; i < threads_per_ligand; ++i) { + if (!local_only) { + tmp.c.randomize(corner1, corner2, + generator); // generate a random structure, + // can move to GPU if necessary + } + for (int j = 0; j < 3; j++) + rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; + assert(lig_torsion_size <= MAX_NUM_OF_LIG_TORSION); + for (int j = 0; j < lig_torsion_size; j++) + rand_molec_struc_tmp->lig_torsion[j] + = tmp.c.ligands[0].torsions[j]; // Only support one ligand + assert(flex_torsion_size <= MAX_NUM_OF_FLEX_TORSION); + for (int j = 0; j < flex_torsion_size; j++) + rand_molec_struc_tmp->flex_torsion[j] + = tmp.c.flex[0].torsions[j]; // Only support one flex + + rand_molec_struc_tmp->orientation[0] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); + rand_molec_struc_tmp->orientation[1] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); + rand_molec_struc_tmp->orientation[2] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); + rand_molec_struc_tmp->orientation[3] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); + + rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; + + float *rand_molec_struc_gpu_tmp + = rand_molec_struc_gpu + + (l * threads_per_ligand + i) * SIZE_OF_MOLEC_STRUC / sizeof(float); + checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, + SIZE_OF_MOLEC_STRUC, cudaMemcpyHostToDevice)); + } + + /* Preparing p related data */ + DEBUG_PRINTF("Preaparing p related data\n"); // debug + + // copy pointer instead of data + p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; + p_cuda->factor = p.m_factor; + p_cuda->n = p.m_n; + p_cuda->m_data_size = p.m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), + sizeof(p_m_data_cuda_t *), + cudaMemcpyHostToDevice)); // check if fl == float + } + } + + /* Prepare data only concerns rigid receptor */ + + // Preparing igrid related data + DEBUG_PRINTF("Preparing ig related data\n"); // debug + + bool multi_bias = (bias_batch_list.size() == num_of_ligands); + if (multi_bias) { + // multi bias mode + std::cout << "with multi bias "; + + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); + for (int l = 0; l < num_of_ligands; ++l) { + if (ig.get_atu() == atom_type::XS) { + cache ig_tmp(ig.get_gd(), ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + assert(tmp_grids[i].m_data.m_data.size() <= MAX_NUM_OF_GRID_POINT); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } else { + ad4cache ig_tmp(ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.set_bias(bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } + + checkCUDA( + cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + std::cout << "set\n"; + } else { + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); + checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + + float mutation_amplitude_float = static_cast(mutation_amplitude); + + checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); + float hunt_test[3]; + checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); + DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), + cudaMemcpyHostToDevice)); + + /* Add timing */ + cudaEvent_t start, stop; + checkCUDA(cudaEventCreate(&start)); + checkCUDA(cudaEventCreate(&stop)); + checkCUDA(cudaEventRecord(start, NULL)); + + /* Launch kernel */ + DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + thread, num_of_ligands); + + output_type_cuda_t *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t))); + change_cuda_t *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t))); + pot_cuda_t *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t))); + + kernel<32><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, + epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, + results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, + global_steps, num_of_ligands, threads_per_ligand, multi_bias); + + // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu + p_m_data_cuda_t *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t) * MAX_P_DATA_M_DATA_SIZE)); + output_type_cuda_t *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t))); + + for (int l = 0; l < num_of_ligands; ++l) { + // copy data to m_data on CPU, then to p_gpu[l] + int pnum = p_gpu[l].m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t) * pnum, + cudaMemcpyDeviceToHost)); + checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda + for (int i = 0; i < pnum; ++i) { + memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); + memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, + sizeof(p_data[i].smooth)); + } + } + // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); + // for (int i = 0;i < 20; ++i){ + // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ + // DEBUG_PRINTF("(%f, %f, %f) ", + // p_gpu[0].m_data.m_data[i].smooth[j].first, + // p_gpu[0].m_data.m_data[i].smooth[j].second, + // p_gpu[0].m_data.m_data[i].fast[j]); + // } + // DEBUG_PRINTF("\n"); + // } + + checkCUDA(cudaDeviceSynchronize()); + /* Timing output */ + + checkCUDA(cudaEventRecord(stop, NULL)); + cudaEventSynchronize(stop); + float msecTotal = 0.0f; + cudaEventElapsedTime(&msecTotal, start, stop); + DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + + /* Convert result data. Can be improved by mapping memory + */ + DEBUG_PRINTF("cuda to vina\n"); + + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t), + cudaMemcpyDeviceToHost)); + + std::vector result_vina = cuda_to_vina(results, thread); + + DEBUG_PRINTF("result size=%lu\n", result_vina.size()); + + for (int i = 0; i < thread; ++i) { + add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, + num_saved_mins); + } + for (int i = 0; i < num_of_ligands; ++i) { + DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); + if (out_gpu[i].size() == 0) continue; + DEBUG_PRINTF("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); + DEBUG_PRINTF("\n"); + } + + /* Free memory */ + checkCUDA(cudaFree(m_cuda_gpu)); + checkCUDA(cudaFree(ig_cuda_gpu)); + checkCUDA(cudaFree(p_cuda_gpu)); + checkCUDA(cudaFree(rand_molec_struc_gpu)); + checkCUDA(cudaFree(hunt_cap_gpu)); + checkCUDA(cudaFree(authentic_v_gpu)); + checkCUDA(cudaFree(results_gpu)); + checkCUDA(cudaFree(change_aux)); + checkCUDA(cudaFree(results_aux)); + checkCUDA(cudaFree(pot_aux)); + checkCUDA(cudaFree(states)); + checkCUDA(cudaFree(h_cuda_global)); + checkCUDA(cudaFree(m_cuda_global)); + checkCUDA(cudaFreeHost(m_cuda)); + checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); + checkCUDA(cudaFreeHost(ig_cuda_ptr)); + checkCUDA(cudaFreeHost(p_cuda)); + checkCUDA(cudaFreeHost(p_data)); + checkCUDA(cudaFreeHost(results)); + + DEBUG_PRINTF("exit monte_carlo\n"); +} + + +bool metropolis_accept(fl old_f, fl new_f, fl temperature, rng &generator) { + if (new_f < old_f) return true; + const fl acceptance_probability = std::exp((old_f - new_f) / temperature); + return random_fl(0, 1, generator) < acceptance_probability; +} + +__host__ void monte_carlo::operator()(model &m, output_container &out, const precalculate_byatom &p, + const igrid &ig, const vec &corner1, const vec &corner2, + rng &generator) const { + int evalcount = 0; + vec authentic_v(1000, 1000, + 1000); // FIXME? this is here to avoid max_fl/max_fl + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c.randomize(corner1, corner2, generator); + fl best_e = max_fl; + quasi_newton quasi_newton_par; + quasi_newton_par.max_steps = local_steps; + VINA_U_FOR(step, global_steps) { + // if(increment_me) + // ++(*increment_me); + if ((max_evals > 0) & (evalcount > max_evals)) break; + output_type candidate = tmp; + mutate_conf(candidate.c, m, mutation_amplitude, generator); + quasi_newton_par(m, p, ig, candidate, g, hunt_cap, evalcount); + if (step == 0 || metropolis_accept(tmp.e, candidate.e, temperature, generator)) { + tmp = candidate; + + m.set(tmp.c); // FIXME? useless? + + // FIXME only for very promising ones + if (tmp.e < best_e || out.size() < num_saved_mins) { + quasi_newton_par(m, p, ig, tmp, g, authentic_v, evalcount); + m.set(tmp.c); // FIXME? useless? + tmp.coords = m.get_heavy_atom_movable_coords(); + add_to_output_container(out, tmp, min_rmsd, + num_saved_mins); // 20 - max size + if (tmp.e < best_e) best_e = tmp.e; + } + } + } + VINA_CHECK(!out.empty()); + VINA_CHECK(out.front().e <= out.back().e); // make sure the sorting worked in the correct order + } +__host__ void monte_carlo_template::operator()(model &m, output_container &out, const precalculate_byatom &p, + const igrid &ig, const vec &corner1, const vec &corner2, + rng &generator) const { + int evalcount = 0; + vec authentic_v(1000, 1000, + 1000); // FIXME? this is here to avoid max_fl/max_fl + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c.randomize(corner1, corner2, generator); + fl best_e = max_fl; + quasi_newton quasi_newton_par; + quasi_newton_par.max_steps = local_steps; + VINA_U_FOR(step, global_steps) { + // if(increment_me) + // ++(*increment_me); + if ((max_evals > 0) & (evalcount > max_evals)) break; + output_type candidate = tmp; + mutate_conf(candidate.c, m, mutation_amplitude, generator); + quasi_newton_par(m, p, ig, candidate, g, hunt_cap, evalcount); + if (step == 0 || metropolis_accept(tmp.e, candidate.e, temperature, generator)) { + tmp = candidate; + + m.set(tmp.c); // FIXME? useless? + + // FIXME only for very promising ones + if (tmp.e < best_e || out.size() < num_saved_mins) { + quasi_newton_par(m, p, ig, tmp, g, authentic_v, evalcount); + m.set(tmp.c); // FIXME? useless? + tmp.coords = m.get_heavy_atom_movable_coords(); + add_to_output_container(out, tmp, min_rmsd, + num_saved_mins); // 20 - max size + if (tmp.e < best_e) best_e = tmp.e; + } + } + } + VINA_CHECK(!out.empty()); + VINA_CHECK(out.front().e <= out.back().e); // make sure the sorting worked in the correct order + } +template +__host__ void monte_carlo_template::do_docking(){ + printf("Config:%ld",Config::MAX_NUM_OF_LIG_TORSION_); +} +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + /* Definitions from vina1.2 */ + DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug + + vec authentic_v(1000, 1000, + 1000); // FIXME? this is here to avoid max_fl/max_fl + + quasi_newton quasi_newton_par; + const int quasi_newton_par_max_steps = local_steps; // no need to decrease step + + /* Allocate CPU memory and define new data structure */ + DEBUG_PRINTF("Allocating CPU memory\n"); // debug + m_cuda_t_ *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); + + output_type_cuda_t *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t))); + + ig_cuda_t *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t))); + + p_cuda_t_cpu *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu))); + + /* End CPU allocation */ + + /* Allocate GPU memory */ + DEBUG_PRINTF("Allocating GPU memory\n"); + size_t m_cuda_size = sizeof(m_cuda_t); + DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); + size_t ig_cuda_size = sizeof(ig_cuda_t); + DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + + size_t p_cuda_size_gpu = sizeof(p_cuda_t); + DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + + // rand_molec_struc_gpu + float *rand_molec_struc_gpu; + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + float epsilon_fl_float = static_cast(epsilon_fl); + + // use cuRand to generate random values on GPU + curandStatePhilox4_32_10_t *states; + DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); + + // hunt_cap_gpu + float *hunt_cap_gpu; + float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), + static_cast(hunt_cap[2])}; + + checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); + // Preparing m related data + m_cuda_t *m_cuda_gpu; + DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); + checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); + // Preparing p related data + + p_cuda_t *p_cuda_gpu; + checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); + DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); + // Preparing ig related data (cache related data) + ig_cuda_t *ig_cuda_gpu; + + float *authentic_v_gpu; + float authentic_v_float[3] + = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), + static_cast(authentic_v[2])}; + + checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); + // Preparing result data + output_type_cuda_t *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t))); + + m_cuda_t *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t))); + + matrix_d *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d))); + + /* End Allocating GPU Memory */ + + assert(num_of_ligands <= MAX_LIGAND_NUM); + assert(thread <= MAX_THREAD); + + struct tmp_struct { + int start_index = 0; + int parent_index = 0; + void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { + start_index++; // start with index 1, index 0 is root node + rigid.parent[start_index] = parent_index; + rigid.atom_range[start_index][0] = child_ptr.node.begin; + rigid.atom_range[start_index][1] = child_ptr.node.end; + for (int i = 0; i < 9; i++) + rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; + rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); + rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); + rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); + rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; + rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; + rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; + rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; + } + if (child_ptr.children.size() == 0) + return; + else { + assert(start_index < MAX_NUM_OF_RIGID); + int parent_index_tmp = start_index; + for (int i = 0; i < child_ptr.children.size(); i++) { + this->parent_index = parent_index_tmp; // Update parent index + this->store_node(child_ptr.children[i], rigid); + } + } + } + }; + + + for (int l = 0; l < num_of_ligands; ++l) { + model &m = m_gpu[l]; + const precalculate_byatom &p = p_gpu[l]; + + /* Prepare m related data */ + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c = m.get_initial_conf(); + + assert(m.atoms.size() < MAX_NUM_OF_ATOMS); + + // Preparing ligand data + DEBUG_PRINTF("prepare ligand data\n"); + assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! + assert(m.ligands.size() <= 1); // Only one ligand supported! + + if (m.ligands.size() == 0) { // ligand parsing error + m_cuda->m_num_movable_atoms = -1; + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t), cudaMemcpyHostToDevice)); + } else { + for (int i = 0; i < m.atoms.size(); i++) { + m_cuda->atoms[i].types[0] + = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) + m_cuda->atoms[i].types[1] = m.atoms[i].ad; + m_cuda->atoms[i].types[2] = m.atoms[i].xs; + m_cuda->atoms[i].types[3] = m.atoms[i].sy; + for (int j = 0; j < 3; j++) { + m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords + } + } + + // To store atoms coords + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; + } + } + + // To store minus forces + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; + } + } + + m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); + for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { + m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; + m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; + m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; + } + m_cuda->ligand.begin = m.ligands[0].begin; // 0 + m_cuda->ligand.end = m.ligands[0].end; // 29 + ligand &m_ligand = m.ligands[0]; // Only support one ligand + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, MAX_NUM_OF_ATOMS); + assert(m_ligand.end < MAX_NUM_OF_ATOMS); + + // Store root node + m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; + m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; + for (int i = 0; i < 3; i++) + m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; + for (int i = 0; i < 9; i++) + m_cuda->ligand.rigid.orientation_m[0][i] + = m_ligand.node.get_orientation_m().data[i]; + m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); + m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); + m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); + m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + m_cuda->ligand.rigid.axis[0][i] = 0; + m_cuda->ligand.rigid.relative_axis[0][i] = 0; + m_cuda->ligand.rigid.relative_origin[0][i] = 0; + } + + // Store children nodes (in depth-first order) + DEBUG_PRINTF("store children nodes\n"); + + tmp_struct ts; + + for (int i = 0; i < m_ligand.children.size(); i++) { + ts.parent_index = 0; // Start a new branch, whose parent is 0 + ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); + } + m_cuda->ligand.rigid.num_children = ts.start_index; + // set children map + DEBUG_PRINTF("set children map\n"); + for (int i = 0; i < MAX_NUM_OF_RIGID; i++) + for (int j = 0; j < MAX_NUM_OF_RIGID; j++) { + m_cuda->ligand.rigid.children_map[i][j] = false; + m_cuda->ligand.rigid.descendant_map[i][j] = false; + } + + for (int i = MAX_NUM_OF_RIGID - 1; i >= 0; i--) { + if (i > 0) { + m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; + } + for (int j = i + 1; j < MAX_NUM_OF_RIGID; j++) { + if (m_cuda->ligand.rigid.descendant_map[i][j]) + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] + = true; + } + } + m_cuda->m_num_movable_atoms = m.num_movable_atoms(); + + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + + /* Prepare rand_molec_struc data */ + int lig_torsion_size = tmp.c.ligands[0].torsions.size(); + DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); + int flex_torsion_size; + if (tmp.c.flex.size() != 0) + flex_torsion_size = tmp.c.flex[0].torsions.size(); + else + flex_torsion_size = 0; + // std::vector uniform_data; + // uniform_data.resize(thread); + + for (int i = 0; i < threads_per_ligand; ++i) { + if (!local_only) { + tmp.c.randomize(corner1, corner2, + generator); // generate a random structure, + // can move to GPU if necessary + } + for (int j = 0; j < 3; j++) + rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; + assert(lig_torsion_size <= MAX_NUM_OF_LIG_TORSION); + for (int j = 0; j < lig_torsion_size; j++) + rand_molec_struc_tmp->lig_torsion[j] + = tmp.c.ligands[0].torsions[j]; // Only support one ligand + assert(flex_torsion_size <= MAX_NUM_OF_FLEX_TORSION); + for (int j = 0; j < flex_torsion_size; j++) + rand_molec_struc_tmp->flex_torsion[j] + = tmp.c.flex[0].torsions[j]; // Only support one flex + + rand_molec_struc_tmp->orientation[0] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); + rand_molec_struc_tmp->orientation[1] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); + rand_molec_struc_tmp->orientation[2] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); + rand_molec_struc_tmp->orientation[3] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); + + rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; + + float *rand_molec_struc_gpu_tmp + = rand_molec_struc_gpu + + (l * threads_per_ligand + i) * SIZE_OF_MOLEC_STRUC / sizeof(float); + checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, + SIZE_OF_MOLEC_STRUC, cudaMemcpyHostToDevice)); + } + + /* Preparing p related data */ + DEBUG_PRINTF("Preaparing p related data\n"); // debug + + // copy pointer instead of data + p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; + p_cuda->factor = p.m_factor; + p_cuda->n = p.m_n; + p_cuda->m_data_size = p.m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), + sizeof(p_m_data_cuda_t *), + cudaMemcpyHostToDevice)); // check if fl == float + } + } + + /* Prepare data only concerns rigid receptor */ + + // Preparing igrid related data + DEBUG_PRINTF("Preparing ig related data\n"); // debug + + bool multi_bias = (bias_batch_list.size() == num_of_ligands); + if (multi_bias) { + // multi bias mode + std::cout << "with multi bias "; + + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); + for (int l = 0; l < num_of_ligands; ++l) { + if (ig.get_atu() == atom_type::XS) { + cache ig_tmp(ig.get_gd(), ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + assert(tmp_grids[i].m_data.m_data.size() <= MAX_NUM_OF_GRID_POINT); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } else { + ad4cache ig_tmp(ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.set_bias(bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } + + checkCUDA( + cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + std::cout << "set\n"; + } else { + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); + checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + + float mutation_amplitude_float = static_cast(mutation_amplitude); + + checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); + float hunt_test[3]; + checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); + DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), + cudaMemcpyHostToDevice)); + + /* Add timing */ + cudaEvent_t start, stop; + checkCUDA(cudaEventCreate(&start)); + checkCUDA(cudaEventCreate(&stop)); + checkCUDA(cudaEventRecord(start, NULL)); + + /* Launch kernel */ + DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + thread, num_of_ligands); + + output_type_cuda_t *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t))); + change_cuda_t *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t))); + pot_cuda_t *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t))); + + kernel<32><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, + epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, + results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, + global_steps, num_of_ligands, threads_per_ligand, multi_bias); + + // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu + p_m_data_cuda_t *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t) * MAX_P_DATA_M_DATA_SIZE)); + output_type_cuda_t *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t))); + + for (int l = 0; l < num_of_ligands; ++l) { + // copy data to m_data on CPU, then to p_gpu[l] + int pnum = p_gpu[l].m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t) * pnum, + cudaMemcpyDeviceToHost)); + checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda + for (int i = 0; i < pnum; ++i) { + memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); + memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, + sizeof(p_data[i].smooth)); + } + } + // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); + // for (int i = 0;i < 20; ++i){ + // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ + // DEBUG_PRINTF("(%f, %f, %f) ", + // p_gpu[0].m_data.m_data[i].smooth[j].first, + // p_gpu[0].m_data.m_data[i].smooth[j].second, + // p_gpu[0].m_data.m_data[i].fast[j]); + // } + // DEBUG_PRINTF("\n"); + // } + + checkCUDA(cudaDeviceSynchronize()); + /* Timing output */ + + checkCUDA(cudaEventRecord(stop, NULL)); + cudaEventSynchronize(stop); + float msecTotal = 0.0f; + cudaEventElapsedTime(&msecTotal, start, stop); + DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + + /* Convert result data. Can be improved by mapping memory + */ + DEBUG_PRINTF("cuda to vina\n"); + + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t), + cudaMemcpyDeviceToHost)); + + std::vector result_vina = cuda_to_vina(results, thread); + + DEBUG_PRINTF("result size=%lu\n", result_vina.size()); + + for (int i = 0; i < thread; ++i) { + add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, + num_saved_mins); + } + for (int i = 0; i < num_of_ligands; ++i) { + DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); + if (out_gpu[i].size() == 0) continue; + DEBUG_PRINTF("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); + DEBUG_PRINTF("\n"); + } + + /* Free memory */ + checkCUDA(cudaFree(m_cuda_gpu)); + checkCUDA(cudaFree(ig_cuda_gpu)); + checkCUDA(cudaFree(p_cuda_gpu)); + checkCUDA(cudaFree(rand_molec_struc_gpu)); + checkCUDA(cudaFree(hunt_cap_gpu)); + checkCUDA(cudaFree(authentic_v_gpu)); + checkCUDA(cudaFree(results_gpu)); + checkCUDA(cudaFree(change_aux)); + checkCUDA(cudaFree(results_aux)); + checkCUDA(cudaFree(pot_aux)); + checkCUDA(cudaFree(states)); + checkCUDA(cudaFree(h_cuda_global)); + checkCUDA(cudaFree(m_cuda_global)); + checkCUDA(cudaFreeHost(m_cuda)); + checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); + checkCUDA(cudaFreeHost(ig_cuda_ptr)); + checkCUDA(cudaFreeHost(p_cuda)); + checkCUDA(cudaFreeHost(p_data)); + checkCUDA(cudaFreeHost(results)); + + DEBUG_PRINTF("exit monte_carlo\n"); + } /* Above based on monte-carlo.cpp */ // #endif diff --git a/unidock/src/lib/monte_carlo.h b/unidock/src/lib/monte_carlo.h index feca0b4f..8939c11d 100644 --- a/unidock/src/lib/monte_carlo.h +++ b/unidock/src/lib/monte_carlo.h @@ -42,6 +42,7 @@ struct monte_carlo { unsigned num_of_ligands; bool local_only; unsigned thread = 2048; // for CUDA parallel option, num_of_ligands * threads_per_ligand + // T = 600K, R = 2cal/(K*mol) -> temperature = RT = 1.2; global_steps = 50*lig_atoms = 2500 monte_carlo() : max_evals(0), @@ -65,5 +66,51 @@ struct monte_carlo { std::vector >& bias_batch_list) const; std::vector cuda_to_vina(output_type_cuda_t* results_p, int thread) const; }; +struct monte_carlo_template { + unsigned max_evals; + unsigned global_steps; + fl temperature; + vec hunt_cap; + fl min_rmsd; + sz num_saved_mins; + fl mutation_amplitude; + unsigned local_steps; + unsigned threads_per_ligand; + unsigned num_of_ligands; + bool local_only; + unsigned thread = 2048; // for CUDA parallel option, num_of_ligands * threads_per_ligand + + // T = 600K, R = 2cal/(K*mol) -> temperature = RT = 1.2; global_steps = 50*lig_atoms = 2500 + monte_carlo_template() + : max_evals(0), + global_steps(2500), + threads_per_ligand(2048), + temperature(1.2), + hunt_cap(10, 1.5, 10), + min_rmsd(0.5), + num_saved_mins(50), + mutation_amplitude(2) {} + + output_type operator()(model& m, const precalculate_byatom& p, const igrid& ig, + const vec& corner1, const vec& corner2, rng& generator) const; + // out is sorted + void operator()(model& m, output_container& out, const precalculate_byatom& p, const igrid& ig, + const vec& corner1, const vec& corner2, rng& generator) const; + void operator()(std::vector& m, std::vector& out, + std::vector& p, triangular_matrix_cuda_t* m_data_list_gpu, + const igrid& ig, const vec& corner1, const vec& corner2, rng& generator, + int verbosity, unsigned long long seed, + std::vector >& bias_batch_list) const; + template + void do_docking(); + std::vector cuda_to_vina(output_type_cuda_t* results_p, int thread) const; + template + void do_docking(std::vector& m, std::vector& out, + std::vector& p, triangular_matrix_cuda_t* m_data_list_gpu, + const igrid& ig, const vec& corner1, const vec& corner2, rng& generator, + int verbosity, unsigned long long seed, + std::vector >& bias_batch_list) const; +}; + #endif diff --git a/unidock/src/lib/vina.cpp b/unidock/src/lib/vina.cpp index 878b323c..a1507511 100644 --- a/unidock/src/lib/vina.cpp +++ b/unidock/src/lib/vina.cpp @@ -1853,6 +1853,206 @@ void Vina::global_search_gpu(const int exhaustiveness, const int n_poses, const } } +void Vina::global_search_gpu_small(const int exhaustiveness, const int n_poses, const double min_rmsd, + const int max_evals, const int max_step, int num_of_ligands, + unsigned long long seed, const int refine_step, + const bool local_only) { + // Vina search (Monte-carlo and local optimization) + // Check if ff, box and ligand were initialized + if (!m_ligand_initialized) { + std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; + exit(EXIT_FAILURE); + } else if (!m_map_initialized) { + std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; + exit(EXIT_FAILURE); + } else if (exhaustiveness < 1) { + std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; + exit(EXIT_FAILURE); + } + + if (exhaustiveness < m_cpu) { + std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; + } + + double e = 0; + double intramolecular_energy = 0; + const vec authentic_v(1000, 1000, 1000); + model best_model; + boost::optional ref; + std::vector poses_gpu; + output_container poses; // temp output_container + std::stringstream sstm; + rng generator(static_cast(m_seed)); + + // Setup Monte-Carlo search + monte_carlo_template mc; + poses_gpu.resize(num_of_ligands, poses); + + // set global_steps with cutoff, maximun for the first version + sz heuristic = 0; + for (int i = 0; i < num_of_ligands; ++i) { + heuristic + = std::max(heuristic, m_model_gpu[i].num_movable_atoms() + + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); + mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); + } + mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME + // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", + // mc.global_steps, max_step, (unsigned)max_step); + if (max_step > 0 && mc.global_steps > (unsigned)max_step) { + mc.global_steps = (unsigned)max_step; + } + // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); + mc.max_evals = max_evals; + mc.min_rmsd = min_rmsd; + mc.num_saved_mins = n_poses; + mc.hunt_cap = vec(10, 10, 10); + mc.threads_per_ligand = exhaustiveness; + mc.num_of_ligands = num_of_ligands; + mc.thread = exhaustiveness * num_of_ligands; + mc.local_only = local_only; + + // Docking search + sstm << "Performing docking (random seed: " << m_seed << ")"; + doing(sstm.str(), m_verbosity, 0); + auto start = std::chrono::system_clock::now(); + + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, + m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } else { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, + m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } + auto end = std::chrono::system_clock::now(); + std::cout << "Kernel running time: " + << std::chrono::duration_cast(end - start).count() << std::endl; + done(m_verbosity, 1); + + // Docking post-processing and rescoring + m_poses_gpu.resize(num_of_ligands); + non_cache m_non_cache_tmp = m_non_cache; + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); + poses = remove_redundant(poses_gpu[l], min_rmsd); + DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); + + if (!poses.empty()) { + DEBUG_PRINTF("energy=%lf\n", poses[0].e); + DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); + // For the Vina scoring function, we take the intramolecular energy from the best pose + // the order must not change because of non-decreasing g (see paper), but we'll re-sort + // in case g is non strictly increasing + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + // Refine poses if no_refine is false and got receptor + if (!m_no_refine & m_receptor_initialized) { + change g(m_model_gpu[l].get_size()); + quasi_newton quasi_newton_par; + const vec authentic_v(1000, 1000, 1000); + int evalcount = 0; + const fl slope = 1e6; + m_non_cache = m_non_cache_tmp; + m_non_cache.slope = slope; + quasi_newton_par.max_steps + = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); + VINA_FOR_IN(i, poses) { + // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); + const fl slope_orig = m_non_cache.slope; + VINA_FOR(p, refine_step) { + m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); + quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], + m_non_cache, poses[i], g, authentic_v, evalcount); + if (m_non_cache.within(m_model_gpu[l])) break; + } + poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); + if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; + m_non_cache.slope = slope; + } + } + poses.sort(); + // probably for bug very negative score + m_model_gpu[l].set(poses[0].c); + + if (m_no_refine || !m_receptor_initialized) + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_grid, authentic_v); + else + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); + } + + for (int i = 0; i < poses.size(); ++i) { + if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; + + m_model_gpu[l].set(poses[i].c); + + // For AD42 intramolecular_energy is equal to 0 + // m_model = m_model_gpu[l]; // Vina::score() will use m_model and + // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; + DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); + std::vector energies = score_gpu(l, intramolecular_energy); + // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); + // Store energy components in current pose + poses[i].e = energies[0]; // specific to each scoring function + poses[i].inter = energies[1] + energies[2]; + poses[i].intra = energies[3] + energies[4] + energies[5]; + poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization + poses[i].conf_independent = energies[6]; // "torsion" + poses[i].unbound = energies[7]; // specific to each scoring function + + if (m_verbosity > 1) { + std::cout << "FINAL ENERGY: \n"; + show_score(energies); + } + } + + // Since pose.e contains the final energy, we have to sort them again + poses.sort(); + + // Now compute RMSD from the best model + // Necessary to do it in two pass for AD4 scoring function + m_model_gpu[l].set(poses[0].c); + best_model = m_model_gpu[l]; + + if (m_verbosity > 0) { + std::cout << '\n'; + std::cout << "mode | affinity | dist from best mode\n"; + std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; + std::cout << "-----+------------+----------+----------\n"; + } + + VINA_FOR_IN(i, poses) { + m_model_gpu[l].set(poses[i].c); + + // Get RMSD between current pose and best_model + const model& r = ref ? ref.get() : best_model; + poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); + poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); + + if (m_verbosity > 0) { + std::cout << std::setw(4) << i + 1 << " " << std::setw(9) + << std::setprecision(4) << poses[i].e; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub + << "\n"; + } + } + + // Clean up by putting back the best pose in model + m_model_gpu[l].set(poses[0].c); + } else { + std::cerr << "WARNING: Could not find any conformations completely within the search " + "space.\n"; + std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " + "those in the flexible side chains.\n"; + std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" + << l << std::endl; + } + // Store results in Vina object + m_poses_gpu[l] = poses; + } +} Vina::~Vina() { // OpenBabel::OBMol m_mol; // model and poses diff --git a/unidock/src/lib/vina.h b/unidock/src/lib/vina.h index cab13d33..110dc63a 100644 --- a/unidock/src/lib/vina.h +++ b/unidock/src/lib/vina.h @@ -62,6 +62,7 @@ # define DEBUG_PRINTF(...) #endif + class Vina { public: // Constructor @@ -150,6 +151,13 @@ class Vina { const int max_step = 0, int num_of_ligands = 1, unsigned long long seed = 181129, const int refine_step = 5, const bool local_only = false); + void global_search_gpu_small(const int exhaustiveness = 8, const int n_poses = 20, + const double min_rmsd = 1.0, const int max_evals = 0, + const int max_step = 0, int num_of_ligands = 1, + unsigned long long seed = 181129, const int refine_step = 5, + const bool local_only = false); + + std::string get_poses(int how_many = 9, double energy_range = 3.0); std::string get_sdf_poses(int how_many = 9, double energy_range = 3.0); std::string get_poses_gpu(int ligand_id, int how_many = 9, double energy_range = 3.0); diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index 9bf02786..63eca43e 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -144,67 +144,178 @@ int predict_peak_memory(int batch_size, int exhaustiveness, int all_atom2_number return gpu_memory / (1024 * 1024); } -void template_batch_docking(std::vector &sized_group,std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory){ +template +int predict_peak_memory(int batch_size, int exhaustiveness, int all_atom2_numbers, + bool multi_bias) { + int64_t gpu_memory = 0; + // precalculate + gpu_memory += (int64_t)(1) * all_atom2_numbers * sizeof(precalculate_element_cuda_t_); + + // m_cuda_gpu + gpu_memory += (int64_t)(1) * batch_size * sizeof(m_cuda_t_); + // ig_cuda_gpu + if (multi_bias) + gpu_memory += (int64_t)(1) * batch_size * sizeof(ig_cuda_t_); + else + gpu_memory += sizeof(ig_cuda_t_); + // p_cuda_gpu + gpu_memory += (int64_t)(1) * batch_size * sizeof(p_cuda_t_); + // rand_molec_struc_gpu + gpu_memory += (int64_t)(1) * batch_size * exhaustiveness * Config::SIZE_OF_MOLEC_STRUC_; + // results_gpu + gpu_memory += (int64_t)(1) * batch_size * exhaustiveness * sizeof(output_type_cuda_t_); + // m_cuda_global + gpu_memory += (int64_t)(1) * batch_size * exhaustiveness * sizeof(m_cuda_t_); + // h_cuda_global + gpu_memory += (int64_t)(1) * batch_size * exhaustiveness * sizeof(matrix_d_); + // change_aux + gpu_memory += (int64_t)(6) * batch_size * exhaustiveness * sizeof(change_cuda_t_); + // results_aux + gpu_memory += (int64_t)(5) * batch_size * exhaustiveness * sizeof(output_type_cuda_t_); + // pot_aux + gpu_memory += (int64_t)(1) * batch_size * exhaustiveness * sizeof(pot_cuda_t_); + // states + gpu_memory + += (int64_t)(1) * batch_size * exhaustiveness * 64; // sizeof(curandStatePhilox4_32_10_t) + + return gpu_memory / (1024 * 1024); +} + + +typedef std::pair named_model; +std::vector gpu_out_name; +void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, + std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, + float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, + double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, + double energy_range){ int processed_ligands = 0; int batch_id = 0 ; - while (processed_ligands < sized_group.size()) { - std::cout << batch_type<< std::endl; - printMaxValues(sized_group); - ++batch_id; - auto start = std::chrono::system_clock::now(); - Vina v1(v); // reuse init'ed maps - int batch_size = 0; - int all_atom2_numbers = 0; // total number of atom^2 in current batch - std::vector batch_ligands; // ligands in current batch - v1.bias_batch_list.clear(); - while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - multi_bias) - < max_memory - && processed_ligands + batch_size < sized_group.size()) { - batch_ligands.emplace_back( - all_ligands[sized_group[processed_ligands + batch_size].index].second); - int next_atom_numbers - = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - int next_atom2_numbers - = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - all_atom2_numbers += next_atom2_numbers; - batch_size++; - } - DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - all_atom2_numbers); + while (processed_ligands < sized_group.size()) { + std::cout << batch_type<< std::endl; + printMaxValues(sized_group); + ++batch_id; + auto start = std::chrono::system_clock::now(); + Vina v1(v); // reuse init'ed maps + int batch_size = 0; + int all_atom2_numbers = 0; // total number of atom^2 in current batch + std::vector batch_ligands; // ligands in current batch + v1.bias_batch_list.clear(); + while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + multi_bias) + < max_memory + && processed_ligands + batch_size < sized_group.size()) { + batch_ligands.emplace_back( + all_ligands[sized_group[processed_ligands + batch_size].index].second); + int next_atom_numbers + = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + int next_atom2_numbers + = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + all_atom2_numbers += next_atom2_numbers; + batch_size++; + } + DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + all_atom2_numbers); - std::cout < batch_ligand_names; - for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); - } - processed_ligands += batch_size; - gpu_out_name = {}; - VINA_RANGE(i, 0, batch_ligand_names.size()) { - gpu_out_name.push_back( - default_output(get_filename(batch_ligand_names[i]), out_dir)); - if (v1.multi_bias) { - std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - if (!bias_file_content.is_open()) { - throw file_error(bias_file, true); - } - - // initialize bias object - v1.set_batch_bias(bias_file_content); - bias_file_content.close(); - } - } - v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - batch_ligand_names.size(), (unsigned long long)seed, - refine_step, local_only); - v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - auto end = std::chrono::system_clock::now(); - std::cout << "Batch " << batch_id << " running time: " - << std::chrono::duration_cast(end - start) - .count() - << "ms" << std::endl; + std::cout < batch_ligand_names; + for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); + } + processed_ligands += batch_size; + gpu_out_name = {}; + VINA_RANGE(i, 0, batch_ligand_names.size()) { + gpu_out_name.push_back( + default_output(get_filename(batch_ligand_names[i]), out_dir)); + if (v1.multi_bias) { + std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + if (!bias_file_content.is_open()) { + throw file_error(bias_file, true); + } + + // initialize bias object + v1.set_batch_bias(bias_file_content); + bias_file_content.close(); + } + } + v1.set_ligand_from_object_gpu(batch_ligands); + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + batch_ligand_names.size(), (unsigned long long)seed, + refine_step, local_only); + v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + auto end = std::chrono::system_clock::now(); + std::cout << "Batch " << batch_id << " running time: " + << std::chrono::duration_cast(end - start) + .count() + << "ms" << std::endl; + } + } +template +void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, + std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, + float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, + double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, + double energy_range){ + int processed_ligands = 0; + int batch_id = 0 ; + while (processed_ligands < sized_group.size()) { + std::cout << batch_type<< std::endl; + printMaxValues(sized_group); + ++batch_id; + auto start = std::chrono::system_clock::now(); + Vina v1(v); // reuse init'ed maps + int batch_size = 0; + int all_atom2_numbers = 0; // total number of atom^2 in current batch + std::vector batch_ligands; // ligands in current batch + v1.bias_batch_list.clear(); + while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + multi_bias) + < max_memory + && processed_ligands + batch_size < sized_group.size()) { + batch_ligands.emplace_back( + all_ligands[sized_group[processed_ligands + batch_size].index].second); + int next_atom_numbers + = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + int next_atom2_numbers + = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + all_atom2_numbers += next_atom2_numbers; + batch_size++; + } + DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + all_atom2_numbers); + + std::cout < batch_ligand_names; + for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); + } + processed_ligands += batch_size; + gpu_out_name = {}; + VINA_RANGE(i, 0, batch_ligand_names.size()) { + gpu_out_name.push_back( + default_output(get_filename(batch_ligand_names[i]), out_dir)); + if (v1.multi_bias) { + std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + if (!bias_file_content.is_open()) { + throw file_error(bias_file, true); } + + // initialize bias object + v1.set_batch_bias(bias_file_content); + bias_file_content.close(); + } + } + v1.set_ligand_from_object_gpu(batch_ligands); + v1.global_search_gpu_small(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + batch_ligand_names.size(), (unsigned long long)seed, + refine_step, local_only); + v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + auto end = std::chrono::system_clock::now(); + std::cout << "Batch " << batch_id << " running time: " + << std::chrono::duration_cast(end - start) + .count() + << "ms" << std::endl; + } } int main(int argc, char* argv[]) { using namespace boost::program_options; @@ -876,7 +987,7 @@ bug reporting, license agreements, and more information. \n"; size_t max_num_lig_pairs = 0; printf("all_ligands.size():%ld\n",all_ligands.size()); for (int i = 0; i < all_ligands.size(); ++i) { - printf("i=:%d\n",i); + // printf("i=:%d\n",i); num_atoms_vector.at(i) = all_ligands[i].second.num_atoms(); num_torsions_vector.at(i)=sum(all_ligands[i].second.ligands.count_torsions()); num_rigids_vector.at(i)=all_ligands[i].second.ligands[0].children.size(); @@ -886,12 +997,12 @@ bug reporting, license agreements, and more information. \n"; max_num_rigids = std::max(max_num_rigids,num_rigids_vector.at(i)); max_num_lig_pairs = std::max(max_num_lig_pairs,num_lig_pairs_vector.at(i)); - printf("num_atoms%ld\n",num_atoms_vector.at(i)); - printf("num_torsions:%ld\n",num_torsions_vector.at(i)); - printf("num_rigids:%ld\n",num_rigids_vector.at(i)); - printf("num_internal_pairs:%ld\n",num_lig_pairs_vector.at(i)); + // printf("num_atoms%ld\n",num_atoms_vector.at(i)); + // printf("num_torsions:%ld\n",num_torsions_vector.at(i)); + // printf("num_rigids:%ld\n",num_rigids_vector.at(i)); + // printf("num_internal_pairs:%ld\n",num_lig_pairs_vector.at(i)); - all_ligands[i].second.about(); + // all_ligands[i].second.about(); // printf("max_num_ligands%ld\n",max_num_ligands); // printf("max_num_other_pairs%ld\n",max_num_other_pairs); @@ -940,64 +1051,77 @@ bug reporting, license agreements, and more information. \n"; int large_batch_id = 0; int processed_ligands_extra_large = 0; int extra_larg_batch_id = 0; - while (processed_ligands_smile < smallGroup.size()) { - std::cout << "small batch"<< std::endl; - printMaxValues(smallGroup); - ++smile_batch_id; - auto start = std::chrono::system_clock::now(); - Vina v1(v); // reuse init'ed maps - int batch_size = 0; - int all_atom2_numbers = 0; // total number of atom^2 in current batch - std::vector batch_ligands; // ligands in current batch - v1.bias_batch_list.clear(); - while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - multi_bias) - < max_memory - && processed_ligands_smile + batch_size < smallGroup.size()) { - batch_ligands.emplace_back( - all_ligands[smallGroup[processed_ligands_smile + batch_size].index].second); - int next_atom_numbers - = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - int next_atom2_numbers - = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - all_atom2_numbers += next_atom2_numbers; - batch_size++; - } - DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - all_atom2_numbers); + template_batch_docking(v,all_ligands,smallGroup,"Small",exhaustiveness, multi_bias,max_memory, + receptor_atom_numbers, out_dir,bias_file, num_modes, + min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); + template_batch_docking(v,all_ligands,mediumGroup,"Medium",exhaustiveness, multi_bias,max_memory, + receptor_atom_numbers, out_dir,bias_file, num_modes, + min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); + template_batch_docking(v,all_ligands,largeGroup,"Large",exhaustiveness, multi_bias,max_memory, + receptor_atom_numbers, out_dir,bias_file, num_modes, + min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); + template_batch_docking(v,all_ligands,extraLargeGroup,"Extra Large",exhaustiveness, multi_bias,max_memory, + receptor_atom_numbers, out_dir,bias_file, num_modes, + min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); + + // while (processed_ligands_smile < smallGroup.size()) { + // std::cout << "small batch"<< std::endl; + // printMaxValues(smallGroup); + // ++smile_batch_id; + // auto start = std::chrono::system_clock::now(); + // Vina v1(v); // reuse init'ed maps + // int batch_size = 0; + // int all_atom2_numbers = 0; // total number of atom^2 in current batch + // std::vector batch_ligands; // ligands in current batch + // v1.bias_batch_list.clear(); + // while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + // multi_bias) + // < max_memory + // && processed_ligands_smile + batch_size < smallGroup.size()) { + // batch_ligands.emplace_back( + // all_ligands[smallGroup[processed_ligands_smile + batch_size].index].second); + // int next_atom_numbers + // = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + // int next_atom2_numbers + // = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + // all_atom2_numbers += next_atom2_numbers; + // batch_size++; + // } + // DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + // all_atom2_numbers); - std::cout << "Small Batch " << smile_batch_id << " size: " << batch_size << std::endl; - std::vector batch_ligand_names; - for (int i = processed_ligands_smile; i < processed_ligands_smile + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[smallGroup[i].index].first); - } - processed_ligands_smile += batch_size; - gpu_out_name = {}; - VINA_RANGE(i, 0, batch_ligand_names.size()) { - gpu_out_name.push_back( - default_output(get_filename(batch_ligand_names[i]), out_dir)); - if (v1.multi_bias) { - std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - if (!bias_file_content.is_open()) { - throw file_error(bias_file, true); - } - - // initialize bias object - v1.set_batch_bias(bias_file_content); - bias_file_content.close(); - } - } - v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - batch_ligand_names.size(), (unsigned long long)seed, - refine_step, local_only); - v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - auto end = std::chrono::system_clock::now(); - std::cout << "Batch " << batch_id << " running time: " - << std::chrono::duration_cast(end - start) - .count() - << "ms" << std::endl; - } + // std::cout << "Small Batch " << smile_batch_id << " size: " << batch_size << std::endl; + // std::vector batch_ligand_names; + // for (int i = processed_ligands_smile; i < processed_ligands_smile + batch_size; i++) { + // batch_ligand_names.push_back(all_ligands[smallGroup[i].index].first); + // } + // processed_ligands_smile += batch_size; + // gpu_out_name = {}; + // VINA_RANGE(i, 0, batch_ligand_names.size()) { + // gpu_out_name.push_back( + // default_output(get_filename(batch_ligand_names[i]), out_dir)); + // if (v1.multi_bias) { + // std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + // if (!bias_file_content.is_open()) { + // throw file_error(bias_file, true); + // } + + // // initialize bias object + // v1.set_batch_bias(bias_file_content); + // bias_file_content.close(); + // } + // } + // v1.set_ligand_from_object_gpu(batch_ligands); + // v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + // batch_ligand_names.size(), (unsigned long long)seed, + // refine_step, local_only); + // v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + // auto end = std::chrono::system_clock::now(); + // std::cout << "Batch " << smile_batch_id << " running time: " + // << std::chrono::duration_cast(end - start) + // .count() + // << "ms" << std::endl; + // } From c83fe8a497d0af340ebdd14e4d9914638a31aa47 Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 18 Dec 2023 01:43:26 +0800 Subject: [PATCH 04/47] success run template docking --- unidock/src/cuda/common.cuh | 434 +++++++++++++++++++++++- unidock/src/cuda/kernel.h | 8 +- unidock/src/cuda/monte_carlo.cu | 343 ++++++++++++++----- unidock/src/cuda/warp_ops.cuh | 579 ++++++++++++++++++++++++++++++++ unidock/src/lib/monte_carlo.h | 2 + 5 files changed, 1270 insertions(+), 96 deletions(-) diff --git a/unidock/src/cuda/common.cuh b/unidock/src/cuda/common.cuh index feded276..7723971a 100644 --- a/unidock/src/cuda/common.cuh +++ b/unidock/src/cuda/common.cuh @@ -133,6 +133,25 @@ __device__ __forceinline__ float gyration_radius(int m_lig_begin, int m_lig_end, } return (counter > 0) ? sqrtf(acc / counter) : 0; } +template +__device__ __forceinline__ float gyration_radius(int m_lig_begin, int m_lig_end, + const atom_cuda_t *atoms, + const m_coords_cuda_t_ *m_coords_gpu, + const float *m_lig_node_origin) { + float acc = 0; + int counter = 0; + float origin[3] = {m_lig_node_origin[0], m_lig_node_origin[1], m_lig_node_origin[2]}; + for (int i = m_lig_begin; i < m_lig_end; i++) { + float current_coords[3] + = {m_coords_gpu->coords[i][0], m_coords_gpu->coords[i][1], m_coords_gpu->coords[i][2]}; + if (atoms[i].types[0] + != EL_TYPE_H) { // for el, we use the first element (atoms[i].types[0]) + acc += vec_distance_sqr(current_coords, origin); + ++counter; + } + } + return (counter > 0) ? sqrtf(acc / counter) : 0; +} __device__ __forceinline__ void mutate_conf_cuda(const int num_steps, output_type_cuda_t *c, curandStatePhilox4_32_10_t *state, @@ -185,7 +204,58 @@ __device__ __forceinline__ void mutate_conf_cuda(const int num_steps, output_typ which -= flex_torsion_size; } } +template +__device__ __forceinline__ void mutate_conf_cuda(const int num_steps, output_type_cuda_t_ *c, + curandStatePhilox4_32_10_t *state, + const int m_lig_begin, const int m_lig_end, + const atom_cuda_t *atoms, + const m_coords_cuda_t_ *m_coords_gpu, + const float *m_lig_node_origin_gpu, + const float epsilon_fl, const float amplitude) { + int flex_torsion_size = 0; // FIX? 20210727 + int count_mutable_entities = 2 + c->lig_torsion_size + flex_torsion_size; + int which = curand(state) % count_mutable_entities; + float random_inside_sphere[4]; + random_inside_sphere_gpu(random_inside_sphere, state); + if (which == 0) { + DEBUG_PRINTF("random sphere r=%f\n", norm3(random_inside_sphere)); + } + + float random_pi = (random_inside_sphere[3] - 0.5) * 2.0 * pi; // ~ U[-pi, pi] + if (which == 0) { + DEBUG_PRINTF("random pi=%f\n", random_pi); + } + + if (which == 0) { + for (int i = 0; i < 3; i++) c->position[i] += amplitude * random_inside_sphere[i]; + return; + } + --which; + if (which == 0) { + float gr + = gyration_radius(m_lig_begin, m_lig_end, atoms, m_coords_gpu, m_lig_node_origin_gpu); + if (gr > epsilon_fl) { + float rotation[3]; + for (int i = 0; i < 3; i++) rotation[i] = amplitude / gr * random_inside_sphere[i]; + quaternion_increment(c->orientation, rotation, epsilon_fl); + } + return; + } + --which; + if (which < c->lig_torsion_size) { + c->lig_torsion[which] = random_pi; + return; + } + which -= c->lig_torsion_size; + if (flex_torsion_size != 0) { + if (which < flex_torsion_size) { + c->flex_torsion[which] = random_pi; + return; + } + which -= flex_torsion_size; + } +} /* Above based on mutate_conf.cpp */ /* Below based on matrix.cpp */ @@ -196,17 +266,33 @@ __device__ __forceinline__ void mat_init(matrix_d *m, float fill_data) { if (9 > MAX_HESSIAN_MATRIX_D_SIZE) DEBUG_PRINTF("\nnmatrix_d: mat_init() ERROR!"); for (int i = 0; i < 9; i++) m->data[i] = fill_data; } +template +__device__ __forceinline__ void mat_init(matrix_d_ *m, float fill_data) { + m->dim = 3; // fixed to 3x3 matrix_d + if (9 > Config::MAX_HESSIAN_MATRIX_D_SIZE_) DEBUG_PRINTF("\nnmatrix_d: mat_init() ERROR!"); + for (int i = 0; i < 9; i++) m->data[i] = fill_data; +} // as regular matrix_d __device__ __forceinline__ void matrix_d_set_element(matrix_d *m, int dim, int x, int y, float fill_data) { m->data[x + y * dim] = fill_data; } +template +__device__ __forceinline__ void matrix_d_set_element(matrix_d_ *m, int dim, int x, int y, + float fill_data) { + m->data[x + y * dim] = fill_data; +} __device__ __forceinline__ void matrix_d_set_element_tri(matrix_d *m, int x, int y, float fill_data) { m->data[x + y * (y + 1) / 2] = fill_data; } +template +__device__ __forceinline__ void matrix_d_set_element_tri(matrix_d_ *m, int x, int y, + float fill_data) { + m->data[x + y * (y + 1) / 2] = fill_data; +} __device__ __forceinline__ int tri_index(int n, int i, int j) { if (j >= n || i > j) DEBUG_PRINTF("\nmatrix_d: tri_index ERROR!"); return i + j * (j + 1) / 2; @@ -215,6 +301,10 @@ __device__ __forceinline__ int tri_index(int n, int i, int j) { __device__ __forceinline__ int index_permissive(const matrix_d *m, int i, int j) { return (i < j) ? tri_index(m->dim, i, j) : tri_index(m->dim, j, i); } +template +__device__ __forceinline__ int index_permissive(const matrix_d_ *m, int i, int j) { + return (i < j) ? tri_index(m->dim, i, j) : tri_index(m->dim, j, i); +} /* Above based on matrix_d.cpp */ @@ -228,7 +318,15 @@ __device__ __forceinline__ void change_cuda_init(change_cuda_t *g, const float * g->flex_torsion[i] = ptr[i + 3 + 3 + MAX_NUM_OF_LIG_TORSION]; g->lig_torsion_size = ptr[3 + 3 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION]; } - +template +__device__ __forceinline__ void change_cuda_init(change_cuda_t_ *g, const float *ptr) { + for (int i = 0; i < 3; i++) g->position[i] = ptr[i]; + for (int i = 0; i < 3; i++) g->orientation[i] = ptr[i + 3]; + for (int i = 0; i < Config::MAX_NUM_OF_LIG_TORSION_; i++) g->lig_torsion[i] = ptr[i + 3 + 3]; + for (int i = 0; i < Config::MAX_NUM_OF_FLEX_TORSION_; i++) + g->flex_torsion[i] = ptr[i + 3 + 3 + Config::MAX_NUM_OF_LIG_TORSION_]; + g->lig_torsion_size = ptr[3 + 3 + Config::MAX_NUM_OF_LIG_TORSION_ + Config::MAX_NUM_OF_FLEX_TORSION_]; +} __device__ __forceinline__ void change_cuda_init_with_change(change_cuda_t *g_new, const change_cuda_t *g_old) { for (int i = 0; i < 3; i++) g_new->position[i] = g_old->position[i]; @@ -238,6 +336,16 @@ __device__ __forceinline__ void change_cuda_init_with_change(change_cuda_t *g_ne g_new->flex_torsion[i] = g_old->flex_torsion[i]; g_new->lig_torsion_size = g_old->lig_torsion_size; } +template +__device__ __forceinline__ void change_cuda_init_with_change(change_cuda_t_ *g_new, + const change_cuda_t_ *g_old) { + for (int i = 0; i < 3; i++) g_new->position[i] = g_old->position[i]; + for (int i = 0; i < 3; i++) g_new->orientation[i] = g_old->orientation[i]; + for (int i = 0; i < Config::MAX_NUM_OF_LIG_TORSION_; i++) g_new->lig_torsion[i] = g_old->lig_torsion[i]; + for (int i = 0; i < Config::MAX_NUM_OF_FLEX_TORSION_; i++) + g_new->flex_torsion[i] = g_old->flex_torsion[i]; + g_new->lig_torsion_size = g_old->lig_torsion_size; +} void print_output_type(output_type_cuda_t *x, int torsion_size) { for (int i = 0; i < 3; i++) DEBUG_PRINTF("\nx.position[%d] = %0.16f", i, x->position[i]); @@ -247,6 +355,15 @@ void print_output_type(output_type_cuda_t *x, int torsion_size) { DEBUG_PRINTF("\n x.torsion_size = %f", x->lig_torsion_size); DEBUG_PRINTF("\n !!! x.e = %f\n", x->e); } +template +void print_output_type(output_type_cuda_t_ *x, int torsion_size) { + for (int i = 0; i < 3; i++) DEBUG_PRINTF("\nx.position[%d] = %0.16f", i, x->position[i]); + for (int i = 0; i < 4; i++) DEBUG_PRINTF("\nx.orientation[%d] = %0.16f", i, x->orientation[i]); + for (int i = 0; i < torsion_size; i++) + DEBUG_PRINTF("\n x.torsion[%d] = %0.16f", i, x->lig_torsion[i]); + DEBUG_PRINTF("\n x.torsion_size = %f", x->lig_torsion_size); + DEBUG_PRINTF("\n !!! x.e = %f\n", x->e); +} void print_change(change_cuda_t *g, int torsion_size) { for (int i = 0; i < 3; i++) DEBUG_PRINTF("\ng.position[%d] = %0.16f", i, g->position[i]); @@ -255,7 +372,14 @@ void print_change(change_cuda_t *g, int torsion_size) { DEBUG_PRINTF("\ng.torsion[%d] = %0.16f", i, g->lig_torsion[i]); DEBUG_PRINTF("\ng.torsion_size = %f", g->lig_torsion_size); } - +template +void print_change(change_cuda_t_ *g, int torsion_size) { + for (int i = 0; i < 3; i++) DEBUG_PRINTF("\ng.position[%d] = %0.16f", i, g->position[i]); + for (int i = 0; i < 3; i++) DEBUG_PRINTF("\ng.orientation[%d] = %0.16f", i, g->orientation[i]); + for (int i = 0; i < torsion_size; i++) + DEBUG_PRINTF("\ng.torsion[%d] = %0.16f", i, g->lig_torsion[i]); + DEBUG_PRINTF("\ng.torsion_size = %f", g->lig_torsion_size); +} __device__ __forceinline__ int num_atom_types(int atu) { switch (atu) { case 0: @@ -411,6 +535,111 @@ __device__ __forceinline__ float g_evaluate(grid_cuda_t *g, const float *m_coord return f + penalty; } } +template +__device__ __forceinline__ float g_evaluate(grid_cuda_t_ *g, const float *m_coords, /* double[3] */ + const float slope, /* double */ + const float v, /* double */ + float *deriv, /* double[3] */ + const float epsilon_fl) { + int m_i = g->m_i; + int m_j = g->m_j; + int m_k = g->m_k; + if (m_i * m_j * m_k == 0) DEBUG_PRINTF("\nkernel2: g_evaluate ERROR!#1"); + float tmp_vec[3] + = {m_coords[0] - g->m_init[0], m_coords[1] - g->m_init[1], m_coords[2] - g->m_init[2]}; + float tmp_vec2[3] = {g->m_factor[0], g->m_factor[1], g->m_factor[2]}; + float s[3]; + elementwise_product(s, tmp_vec, tmp_vec2); + + float miss[3] = {0, 0, 0}; + int region[3]; + int a[3]; + int m_data_dims[3] = {m_i, m_j, m_k}; + for (int i = 0; i < 3; i++) { + if (s[i] < 0) { + miss[i] = -s[i]; + region[i] = -1; + a[i] = 0; + s[i] = 0; + } else if (s[i] >= g->m_dim_fl_minus_1[i]) { + miss[i] = s[i] - g->m_dim_fl_minus_1[i]; + region[i] = 1; + if (m_data_dims[i] < 2) DEBUG_PRINTF("\nKernel2: g_evaluate ERROR!#2"); + a[i] = m_data_dims[i] - 2; + s[i] = 1; + } else { + region[i] = 0; + a[i] = (int)s[i]; + s[i] -= a[i]; + } + if (s[i] < 0) DEBUG_PRINTF("\nKernel2: g_evaluate ERROR!#3"); + if (s[i] > 1) DEBUG_PRINTF("\nKernel2: g_evaluate ERROR!#4"); + if (a[i] < 0) DEBUG_PRINTF("\nKernel2: g_evaluate ERROR!#5"); + if (a[i] + 1 >= m_data_dims[i]) DEBUG_PRINTF("\nKernel2: g_evaluate ERROR!#5"); + } + + float tmp_m_factor_inv[3] = {g->m_factor_inv[0], g->m_factor_inv[1], g->m_factor_inv[2]}; + const float penalty = slope * elementwise_product_sum(miss, tmp_m_factor_inv); + if (penalty <= -epsilon_fl) DEBUG_PRINTF("\nKernel2: g_evaluate ERROR!#6"); + + const int x0 = a[0]; + const int y0 = a[1]; + const int z0 = a[2]; + + const int x1 = x0 + 1; + const int y1 = y0 + 1; + const int z1 = z0 + 1; + + const float f000 = access_m_data(g->m_data, m_i, m_j, x0, y0, z0); + const float f100 = access_m_data(g->m_data, m_i, m_j, x1, y0, z0); + const float f010 = access_m_data(g->m_data, m_i, m_j, x0, y1, z0); + const float f110 = access_m_data(g->m_data, m_i, m_j, x1, y1, z0); + const float f001 = access_m_data(g->m_data, m_i, m_j, x0, y0, z1); + const float f101 = access_m_data(g->m_data, m_i, m_j, x1, y0, z1); + const float f011 = access_m_data(g->m_data, m_i, m_j, x0, y1, z1); + const float f111 = access_m_data(g->m_data, m_i, m_j, x1, y1, z1); + + const float x = s[0]; + const float y = s[1]; + const float z = s[2]; + + const float mx = 1 - x; + const float my = 1 - y; + const float mz = 1 - z; + + float f = f000 * mx * my * mz + f100 * x * my * mz + f010 * mx * y * mz + f110 * x * y * mz + + f001 * mx * my * z + f101 * x * my * z + f011 * mx * y * z + f111 * x * y * z; + + if (deriv) { + const float x_g = f000 * (-1) * my * mz + f100 * 1 * my * mz + f010 * (-1) * y * mz + + f110 * 1 * y * mz + f001 * (-1) * my * z + f101 * 1 * my * z + + f011 * (-1) * y * z + f111 * 1 * y * z; + + const float y_g = f000 * mx * (-1) * mz + f100 * x * (-1) * mz + f010 * mx * 1 * mz + + f110 * x * 1 * mz + f001 * mx * (-1) * z + f101 * x * (-1) * z + + f011 * mx * 1 * z + f111 * x * 1 * z; + + const float z_g = f000 * mx * my * (-1) + f100 * x * my * (-1) + f010 * mx * y * (-1) + + f110 * x * y * (-1) + f001 * mx * my * 1 + f101 * x * my * 1 + + f011 * mx * y * 1 + f111 * x * y * 1; + + float gradient[3] = {x_g, y_g, z_g}; + + curl_with_deriv(&f, gradient, v, epsilon_fl); + + float gradient_everywhere[3]; + + for (int i = 0; i < 3; i++) { + gradient_everywhere[i] = ((region[i] == 0) ? gradient[i] : 0); + deriv[i] = g->m_factor[i] * gradient_everywhere[i] + slope * region[i]; + } + return f + penalty; + } else { /* none valid pointer */ + DEBUG_PRINTF("\nKernel2: g_evaluate ERROR!#7"); + curl_without_deriv(&f, v, epsilon_fl); + return f + penalty; + } +} __device__ __forceinline__ float ig_eval_deriv(output_type_cuda_t *x, change_cuda_t *g, const float v, ig_cuda_t *ig_cuda_gpu, @@ -433,6 +662,28 @@ __device__ __forceinline__ float ig_eval_deriv(output_type_cuda_t *x, change_cud } return e; } +template +__device__ __forceinline__ float ig_eval_deriv(output_type_cuda_t_ *x, change_cuda_t_ *g, + const float v, ig_cuda_t_ *ig_cuda_gpu, + m_cuda_t_ *m_cuda_gpu, const float epsilon_fl) { + float e = 0; + int nat = num_atom_types(ig_cuda_gpu->atu); + for (int i = 0; i < m_cuda_gpu->m_num_movable_atoms; i++) { + int t = m_cuda_gpu->atoms[i].types[ig_cuda_gpu->atu]; + if (t >= nat) { + for (int j = 0; j < 3; j++) m_cuda_gpu->minus_forces.coords[i][j] = 0; + continue; + } + float deriv[3]; + + e = e + + g_evaluate(&ig_cuda_gpu->grids[t], m_cuda_gpu->m_coords.coords[i], ig_cuda_gpu->slope, + v, deriv, epsilon_fl); + + for (int j = 0; j < 3; j++) m_cuda_gpu->minus_forces.coords[i][j] = deriv[j]; + } + return e; +} __device__ __forceinline__ void quaternion_to_r3(const float *q, float *orientation_m) { /* Omit assert(quaternion_is_normalized(q)); */ @@ -472,6 +723,47 @@ __device__ __forceinline__ void quaternion_to_r3(const float *q, float *orientat for (int i = 0; i < 9; i++) orientation_m[i] = tmp.data[i]; } +template +__device__ __forceinline__ void quaternion_to_r3(const float *q, float *orientation_m) { + /* Omit assert(quaternion_is_normalized(q)); */ + const float a = q[0]; + const float b = q[1]; + const float c = q[2]; + const float d = q[3]; + + const float aa = a * a; + const float ab = a * b; + const float ac = a * c; + const float ad = a * d; + const float bb = b * b; + const float bc = b * c; + const float bd = b * d; + const float cc = c * c; + const float cd = c * d; + const float dd = d * d; + + /* Omit assert(eq(aa + bb + cc + dd, 1)); */ + matrix_d tmp; + mat_init(&tmp, 0); /* matrix_d with fixed dimension 3(here we treate this as + a regular matrix_d(not triangular matrix_d!)) */ + + matrix_d_set_element(&tmp, 3, 0, 0, (aa + bb - cc - dd)); + matrix_d_set_element(&tmp, 3, 0, 1, 2 * (-ad + bc)); + matrix_d_set_element(&tmp, 3, 0, 2, 2 * (ac + bd)); + + matrix_d_set_element(&tmp, 3, 1, 0, 2 * (ad + bc)); + matrix_d_set_element(&tmp, 3, 1, 1, (aa - bb + cc - dd)); + matrix_d_set_element(&tmp, 3, 1, 2, 2 * (-ab + cd)); + + matrix_d_set_element(&tmp, 3, 2, 0, 2 * (-ac + bd)); + matrix_d_set_element(&tmp, 3, 2, 1, 2 * (ab + cd)); + matrix_d_set_element(&tmp, 3, 2, 2, (aa - bb - cc + dd)); + + for (int i = 0; i < 9; i++) orientation_m[i] = tmp.data[i]; +} + + + __device__ __forceinline__ void local_to_lab_direction(float *out, const float *local_direction, const float *orientation_m) { out[0] = orientation_m[0] * local_direction[0] + orientation_m[3] * local_direction[1] @@ -560,6 +852,61 @@ __device__ __forceinline__ void set(const output_type_cuda_t *x, rigid_cuda_t *l } /* ************* end branches_set_conf ************* */ } +template +__device__ __forceinline__ void set(const output_type_cuda_t_ *x, rigid_cuda_t_ *lig_rigid_gpu, + m_coords_cuda_t_ *m_coords_gpu, const atom_cuda_t *atoms, + const int m_num_movable_atoms, const float epsilon_fl) { + for (int i = 0; i < 3; i++) lig_rigid_gpu->origin[0][i] = x->position[i]; + for (int i = 0; i < 4; i++) lig_rigid_gpu->orientation_q[0][i] = x->orientation[i]; + quaternion_to_r3(lig_rigid_gpu->orientation_q[0], + lig_rigid_gpu->orientation_m[0]); /* set orientation_m */ + + int begin = lig_rigid_gpu->atom_range[0][0]; + int end = lig_rigid_gpu->atom_range[0][1]; + + for (int i = begin; i < end; i++) { + local_to_lab(m_coords_gpu->coords[i], lig_rigid_gpu->origin[0], atoms[i].coords, + lig_rigid_gpu->orientation_m[0]); + } + /* ************* end node.set_conf ************* */ + + /* ************* branches_set_conf ************* */ + /* update nodes in depth-first order */ + for (int current = 1; current < lig_rigid_gpu->num_children + 1; + current++) { /* current starts from 1 (namely starts from first child + node) */ + int parent = lig_rigid_gpu->parent[current]; + float torsion = x->lig_torsion[current - 1]; /* torsions are all related to child nodes */ + local_to_lab(lig_rigid_gpu->origin[current], lig_rigid_gpu->origin[parent], + lig_rigid_gpu->relative_origin[current], lig_rigid_gpu->orientation_m[parent]); + local_to_lab_direction(lig_rigid_gpu->axis[current], lig_rigid_gpu->relative_axis[current], + lig_rigid_gpu->orientation_m[parent]); + float tmp[4]; + float parent_q[4] + = {lig_rigid_gpu->orientation_q[parent][0], lig_rigid_gpu->orientation_q[parent][1], + lig_rigid_gpu->orientation_q[parent][2], lig_rigid_gpu->orientation_q[parent][3]}; + float current_axis[3] = {lig_rigid_gpu->axis[current][0], lig_rigid_gpu->axis[current][1], + lig_rigid_gpu->axis[current][2]}; + + angle_to_quaternion2(tmp, current_axis, torsion); + angle_to_quaternion_multi(tmp, parent_q); + quaternion_normalize_approx(tmp, epsilon_fl); + + for (int i = 0; i < 4; i++) + lig_rigid_gpu->orientation_q[current][i] = tmp[i]; /* set orientation_q */ + quaternion_to_r3(lig_rigid_gpu->orientation_q[current], + lig_rigid_gpu->orientation_m[current]); /* set orientation_m */ + + /* set coords */ + begin = lig_rigid_gpu->atom_range[current][0]; + end = lig_rigid_gpu->atom_range[current][1]; + for (int i = begin; i < end; i++) { + local_to_lab(m_coords_gpu->coords[i], lig_rigid_gpu->origin[current], atoms[i].coords, + lig_rigid_gpu->orientation_m[current]); + } + } + /* ************* end branches_set_conf ************* */ +} __device__ __forceinline__ void p_eval_deriv(float *out, int type_pair_index, float r2, p_cuda_t *p_cuda_gpu, const float epsilon_fl) { @@ -586,6 +933,32 @@ __device__ __forceinline__ void p_eval_deriv(float *out, int type_pair_index, fl out[0] = e; out[1] = dor; } +template +__device__ __forceinline__ void p_eval_deriv(float *out, int type_pair_index, float r2, + p_cuda_t_ *p_cuda_gpu, const float epsilon_fl) { + const float cutoff_sqr = p_cuda_gpu->m_cutoff_sqr; + if (r2 > cutoff_sqr) + DEBUG_PRINTF( + "\nkernel2: p_eval_deriv() ERROR!, r2 > Cutoff_sqr, r2=%f, " + "cutoff_sqr=%f", + r2, cutoff_sqr); + + p_m_data_cuda_t_ *tmp = &p_cuda_gpu->m_data[type_pair_index]; + float r2_factored = tmp->factor * r2; + int i1 = (int)(r2_factored); + int i2 = i1 + 1; + float rem = r2_factored - i1; + if (rem < -epsilon_fl) DEBUG_PRINTF("\nkernel2: p_eval_deriv() ERROR!"); + if (rem >= 1 + epsilon_fl) DEBUG_PRINTF("\nkernel2: p_eval_deriv() ERROR!"); + float p1[2] = {tmp->smooth[i1][0], tmp->smooth[i1][1]}; + if (i1 >= Config::SMOOTH_SIZE_) p1[0] = p1[1] = 0; + float p2[2] = {tmp->smooth[i2][0], tmp->smooth[i2][1]}; + if (i2 >= Config::SMOOTH_SIZE_) p2[0] = p2[1] = 0; + float e = p1[0] + rem * (p2[0] - p1[0]); + float dor = p1[1] + rem * (p2[1] - p1[1]); + out[0] = e; + out[1] = dor; +} __device__ __forceinline__ void curl(float *e, float *deriv, float v, const float epsilon_fl) { if (*e > 0 && not_max_gpu(v)) { @@ -624,6 +997,36 @@ __device__ __forceinline__ float eval_interacting_pairs_deriv(p_cuda_t *p_cuda_g } return e; } +template +__device__ __forceinline__ float eval_interacting_pairs_deriv(p_cuda_t_ *p_cuda_gpu, const float v, + const lig_pairs_cuda_t_ *pairs, + const m_coords_cuda_t_ *m_coords, + m_minus_forces_t_ *minus_forces, + const float epsilon_fl) { + float e = 0; + for (int i = 0; i < pairs->num_pairs; i++) { + const int ip[3] = {pairs->type_pair_index[i], pairs->a[i], pairs->b[i]}; + int index = pairs->a[i] + pairs->b[i] * (pairs->b[i] + 1) / 2; + float coords_b[3] + = {m_coords->coords[ip[2]][0], m_coords->coords[ip[2]][1], m_coords->coords[ip[2]][2]}; + float coords_a[3] + = {m_coords->coords[ip[1]][0], m_coords->coords[ip[1]][1], m_coords->coords[ip[1]][2]}; + float r[3] + = {coords_b[0] - coords_a[0], coords_b[1] - coords_a[1], coords_b[2] - coords_a[2]}; + float r2 = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; + + if (r2 < p_cuda_gpu->m_cutoff_sqr) { + float tmp[2]; + p_eval_deriv(tmp, index, r2, p_cuda_gpu, epsilon_fl); + float force[3] = {r[0] * tmp[1], r[1] * tmp[1], r[2] * tmp[1]}; + curl(&tmp[0], force, v, epsilon_fl); + e += tmp[0]; + for (int j = 0; j < 3; j++) minus_forces->coords[ip[1]][j] -= force[j]; + for (int j = 0; j < 3; j++) minus_forces->coords[ip[2]][j] += force[j]; + } + } + return e; +} template __device__ __forceinline__ void product(T1 *res, const T2 *a, const T3 *b) { @@ -640,6 +1043,15 @@ __device__ __forceinline__ float find_change_index_read(const change_cuda_t *g, if (index < g->lig_torsion_size) return g->lig_torsion[index]; DEBUG_PRINTF("\nKernel2:find_change_index_read() ERROR!"); /* Shouldn't be here */ } +template +__device__ __forceinline__ float find_change_index_read(const change_cuda_t_ *g, int index) { + if (index < 3) return g->position[index]; + index -= 3; + if (index < 3) return g->orientation[index]; + index -= 3; + if (index < g->lig_torsion_size) return g->lig_torsion[index]; + DEBUG_PRINTF("\nKernel2:find_change_index_read() ERROR!"); /* Shouldn't be here */ +} __device__ __forceinline__ void find_change_index_write(change_cuda_t *g, int index, float data) { if (index < 3) { @@ -658,3 +1070,21 @@ __device__ __forceinline__ void find_change_index_write(change_cuda_t *g, int in } DEBUG_PRINTF("\nKernel2:find_change_index_write() ERROR!"); /* Shouldn't be here */ } +template +__device__ __forceinline__ void find_change_index_write(change_cuda_t_ *g, int index, float data) { + if (index < 3) { + g->position[index] = data; + return; + } + index -= 3; + if (index < 3) { + g->orientation[index] = data; + return; + } + index -= 3; + if (index < g->lig_torsion_size) { + g->lig_torsion[index] = data; + return; + } + DEBUG_PRINTF("\nKernel2:find_change_index_write() ERROR!"); /* Shouldn't be here */ +} diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index f57813b1..c1dceefc 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -96,10 +96,10 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct SmallConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 8; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 10; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; -static constexpr size_t MAX_NUM_OF_RIGID_ = 5; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 40; +static constexpr size_t MAX_NUM_OF_RIGID_ = 8; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -107,7 +107,7 @@ static constexpr size_t SIZE_OF_CHANGE_STRUC_ = static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = ((6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_) * (6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) / 2); -static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =250; +static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =300; static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 9ea72ea8..0e7852d9 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -60,6 +60,24 @@ __device__ __forceinline__ void get_heavy_atom_movable_coords(output_type_cuda_t for (int j = 0; j < 3; j++) tmp->coords[i][j] = 0; } } +template +__device__ __forceinline__ void get_heavy_atom_movable_coords(output_type_cuda_t_ *tmp, + const m_cuda_t_ *m_cuda_gpu) { + int counter = 0; + for (int i = 0; i < m_cuda_gpu->m_num_movable_atoms; i++) { + if (m_cuda_gpu->atoms[i].types[0] != EL_TYPE_H) { + for (int j = 0; j < 3; j++) tmp->coords[counter][j] = m_cuda_gpu->m_coords.coords[i][j]; + counter++; + } else { + // DEBUG_PRINTF("\n P2: removed H atom coords in + // get_heavy_atom_movable_coords()!"); + } + } + /* assign 0 for others */ + for (int i = counter; i < Config::MAX_NUM_OF_ATOMS_; i++) { + for (int j = 0; j < 3; j++) tmp->coords[i][j] = 0; + } +} __device__ __forceinline__ float generate_n(const float *pi_map, const int step) { return fabs(pi_map[step]) / M_PI_F; @@ -209,7 +227,123 @@ __global__ __launch_bounds__(MAX_THREADS_PER_BLOCK, MIN_BLOCKS_PER_MP) void kern write_back_warp(tile, results + pose_id, &best_out); } } +template +__global__ __launch_bounds__(MAX_THREADS_PER_BLOCK, MIN_BLOCKS_PER_MP) void kernel( + m_cuda_t_ *m_cuda_global, ig_cuda_t_ *ig_cuda_gpu, p_cuda_t_ *p_cuda_gpu, + float *rand_molec_struc_gpu, int bfgs_max_steps, float mutation_amplitude, + curandStatePhilox4_32_10_t *states, unsigned long long seed, float epsilon_fl, + float *hunt_cap_gpu, float *authentic_v_gpu, output_type_cuda_t_ *results, + output_type_cuda_t_ *output_aux, change_cuda_t_ *change_aux, pot_cuda_t_ *pot_aux, + matrix_d_ *h_cuda_gpu, m_cuda_t_ *m_cuda_gpu, int search_depth, int num_of_ligands, + int threads_per_ligand, bool multi_bias) { + int bid = blockIdx.x, tid = threadIdx.x; + int pose_id = (bid * blockDim.x + tid) / TileSize; + if (m_cuda_global[pose_id / threads_per_ligand].m_num_movable_atoms == -1) { + return; + } + + auto tb = cg::this_thread_block(); + cg::thread_block_tile tile = cg::tiled_partition(tb); + + float best_e = INFINITY; + output_type_cuda_t_ &tmp = output_aux[pose_id * 5]; + output_type_cuda_t_ &best_out = output_aux[pose_id * 5 + 1]; + output_type_cuda_t_ &candidate = output_aux[pose_id * 5 + 2]; + output_type_cuda_t_ &x_new = output_aux[pose_id * 5 + 3]; + output_type_cuda_t_ &x_orig = output_aux[pose_id * 5 + 4]; + + change_cuda_t_ &g = change_aux[pose_id * 6]; + change_cuda_t_ &tmp1 = change_aux[pose_id * 6 + 1]; + change_cuda_t_ &tmp2 = change_aux[pose_id * 6 + 2]; + change_cuda_t_ &tmp3 = change_aux[pose_id * 6 + 3]; + change_cuda_t_ &tmp4 = change_aux[pose_id * 6 + 4]; + change_cuda_t_ &tmp5 = change_aux[pose_id * 6 + 5]; + + if (pose_id < num_of_ligands * threads_per_ligand) { + output_type_cuda_init_warp<32,Config>( + tile, &tmp, rand_molec_struc_gpu + pose_id * (Config::SIZE_OF_MOLEC_STRUC_ / sizeof(float))); + + m_cuda_init_with_m_cuda_warp(tile, &m_cuda_global[pose_id / threads_per_ligand], + &m_cuda_gpu[pose_id]); + + if (tile.thread_rank() == 0) { + curand_init(seed, pose_id, 0, &states[pose_id]); + g.lig_torsion_size = tmp.lig_torsion_size; + } + tile.sync(); + + if (multi_bias) { + ig_cuda_gpu += pose_id / threads_per_ligand; + } + + pot_aux += pose_id; + p_cuda_gpu += pose_id / threads_per_ligand; + + // BFGS + for (int step = 0; step < search_depth; step++) { + output_type_cuda_init_with_output_warp(tile, &candidate, &tmp); + + if (tile.thread_rank() == 0) + mutate_conf_cuda(bfgs_max_steps, &candidate, &states[pose_id], + m_cuda_gpu[pose_id].ligand.begin, m_cuda_gpu[pose_id].ligand.end, + m_cuda_gpu[pose_id].atoms, &m_cuda_gpu[pose_id].m_coords, + m_cuda_gpu[pose_id].ligand.rigid.origin[0], epsilon_fl, + mutation_amplitude); + tile.sync(); + + bfgs_warp(tile, &candidate, &x_new, &x_orig, &g, &tmp1, &tmp2, &tmp3, &tmp4, &tmp5, + &h_cuda_gpu[pose_id], &m_cuda_gpu[pose_id], p_cuda_gpu, ig_cuda_gpu, pot_aux, + hunt_cap_gpu, epsilon_fl, bfgs_max_steps); + + bool accepted; + if (tile.thread_rank() == 0) { + // n ~ U[0,1] + float n = curand_uniform(&states[pose_id]); + accepted = metropolis_accept(tmp.e, candidate.e, 1.2, n); + } + accepted = tile.shfl(accepted, 0); + + if (step == 0 || accepted) { + output_type_cuda_init_with_output_warp(tile, &tmp, &candidate); + + if (tile.thread_rank() == 0) { + set(&tmp, &m_cuda_gpu[pose_id].ligand.rigid, &m_cuda_gpu[pose_id].m_coords, + m_cuda_gpu[pose_id].atoms, m_cuda_gpu[pose_id].m_num_movable_atoms, + epsilon_fl); + } + tile.sync(); + + if (tmp.e < best_e) { + bfgs_warp(tile, &tmp, &x_new, &x_orig, &g, &tmp1, &tmp2, &tmp3, &tmp4, &tmp5, + &h_cuda_gpu[pose_id], &m_cuda_gpu[pose_id], p_cuda_gpu, ig_cuda_gpu, + pot_aux, authentic_v_gpu, epsilon_fl, bfgs_max_steps); + + // set + if (tmp.e < best_e) { + if (tile.thread_rank() == 0) + set(&tmp, &m_cuda_gpu[pose_id].ligand.rigid, + &m_cuda_gpu[pose_id].m_coords, m_cuda_gpu[pose_id].atoms, + m_cuda_gpu[pose_id].m_num_movable_atoms, epsilon_fl); + tile.sync(); + + output_type_cuda_init_with_output_warp(tile, &best_out, &tmp); + + if (tile.thread_rank() == 0) { + get_heavy_atom_movable_coords(&best_out, + &m_cuda_gpu[pose_id]); // get coords + } + tile.sync(); + best_e = tmp.e; + } + } + } + } + + // write the best conformation back to CPU // FIX?? should add more + write_back_warp(tile, results + pose_id, &best_out); + } +} /* Above based on kernel.cl */ /* Below based on monte-carlo.cpp */ @@ -270,6 +404,34 @@ std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t r } return results_vina; } +template<> +std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t_ results_ptr[], + int thread) const { + // DEBUG_PRINTF("entering cuda_to_vina\n"); + std::vector results_vina; + for (int i = 0; i < thread; ++i) { + output_type_cuda_t_ results = results_ptr[i]; + conf tmp_c; + tmp_c.ligands.resize(1); + // Position + for (int j = 0; j < 3; j++) tmp_c.ligands[0].rigid.position[j] = results.position[j]; + // Orientation + qt q(results.orientation[0], results.orientation[1], results.orientation[2], + results.orientation[3]); + tmp_c.ligands[0].rigid.orientation = q; + output_type tmp_vina(tmp_c, results.e); + // torsion + for (int j = 0; j < results.lig_torsion_size; j++) + tmp_vina.c.ligands[0].torsions.push_back(results.lig_torsion[j]); + // coords + for (int j = 0; j < SmallConfig::MAX_NUM_OF_ATOMS_; j++) { + vec v_tmp(results.coords[j][0], results.coords[j][1], results.coords[j][2]); + if (v_tmp[0] * v_tmp[1] * v_tmp[2] != 0) tmp_vina.coords.push_back(v_tmp); + } + results_vina.push_back(tmp_vina); + } + return results_vina; +} __host__ void monte_carlo::operator()( std::vector &m_gpu, std::vector &out_gpu, @@ -1506,31 +1668,31 @@ __host__ void monte_carlo_template::do_docking(std::vector & const int quasi_newton_par_max_steps = local_steps; // no need to decrease step /* Allocate CPU memory and define new data structure */ - DEBUG_PRINTF("Allocating CPU memory\n"); // debug + printf("Allocating CPU memory\n"); // debug m_cuda_t_ *m_cuda; checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); - output_type_cuda_t *rand_molec_struc_tmp; - checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t))); + output_type_cuda_t_ *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); - ig_cuda_t *ig_cuda_ptr; - checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t))); + ig_cuda_t_ *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); - p_cuda_t_cpu *p_cuda; - checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu))); + p_cuda_t_cpu_ *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); /* End CPU allocation */ /* Allocate GPU memory */ - DEBUG_PRINTF("Allocating GPU memory\n"); - size_t m_cuda_size = sizeof(m_cuda_t); - DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); - size_t ig_cuda_size = sizeof(ig_cuda_t); - DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); - DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + printf("Allocating GPU memory\n"); + size_t m_cuda_size = sizeof(m_cuda_t_); + printf("m_cuda_size=%lu\n", m_cuda_size); + size_t ig_cuda_size = sizeof(ig_cuda_t_); + printf("ig_cuda_size=%lu\n", ig_cuda_size); + printf("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); - size_t p_cuda_size_gpu = sizeof(p_cuda_t); - DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + size_t p_cuda_size_gpu = sizeof(p_cuda_t_); + printf("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); // rand_molec_struc_gpu float *rand_molec_struc_gpu; @@ -1539,7 +1701,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & // use cuRand to generate random values on GPU curandStatePhilox4_32_10_t *states; - DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + printf("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); // hunt_cap_gpu @@ -1549,16 +1711,16 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); // Preparing m related data - m_cuda_t *m_cuda_gpu; - DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); + m_cuda_t_ *m_cuda_gpu; + printf("m_cuda_size=%lu", m_cuda_size); checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); // Preparing p related data - p_cuda_t *p_cuda_gpu; + p_cuda_t_ *p_cuda_gpu; checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); - DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); + printf("p_cuda_gpu=%p\n", p_cuda_gpu); // Preparing ig related data (cache related data) - ig_cuda_t *ig_cuda_gpu; + ig_cuda_t_ *ig_cuda_gpu; float *authentic_v_gpu; float authentic_v_float[3] @@ -1567,14 +1729,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); // Preparing result data - output_type_cuda_t *results_gpu; - checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t))); + output_type_cuda_t_ *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); - m_cuda_t *m_cuda_global; - checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t))); + m_cuda_t_ *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); - matrix_d *h_cuda_global; - checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d))); + matrix_d_ *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); /* End Allocating GPU Memory */ @@ -1616,6 +1778,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & for (int l = 0; l < num_of_ligands; ++l) { + printf("num_of_ligands:%d\n",l); model &m = m_gpu[l]; const precalculate_byatom &p = p_gpu[l]; @@ -1628,14 +1791,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & assert(m.atoms.size() < MAX_NUM_OF_ATOMS); // Preparing ligand data - DEBUG_PRINTF("prepare ligand data\n"); + printf("prepare ligand data\n"); assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! assert(m.ligands.size() <= 1); // Only one ligand supported! if (m.ligands.size() == 0) { // ligand parsing error m_cuda->m_num_movable_atoms = -1; - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t), cudaMemcpyHostToDevice)); + printf("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); } else { for (int i = 0; i < m.atoms.size(); i++) { m_cuda->atoms[i].types[0] @@ -1671,8 +1834,8 @@ __host__ void monte_carlo_template::do_docking(std::vector & m_cuda->ligand.begin = m.ligands[0].begin; // 0 m_cuda->ligand.end = m.ligands[0].end; // 29 ligand &m_ligand = m.ligands[0]; // Only support one ligand - DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, MAX_NUM_OF_ATOMS); - assert(m_ligand.end < MAX_NUM_OF_ATOMS); + printf("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, SmallConfig::MAX_NUM_OF_ATOMS_); + assert(m_ligand.end < SmallConfig::MAX_NUM_OF_ATOMS_); // Store root node m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; @@ -1693,7 +1856,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & } // Store children nodes (in depth-first order) - DEBUG_PRINTF("store children nodes\n"); + printf("store children nodes\n"); tmp_struct ts; @@ -1703,19 +1866,19 @@ __host__ void monte_carlo_template::do_docking(std::vector & } m_cuda->ligand.rigid.num_children = ts.start_index; // set children map - DEBUG_PRINTF("set children map\n"); - for (int i = 0; i < MAX_NUM_OF_RIGID; i++) - for (int j = 0; j < MAX_NUM_OF_RIGID; j++) { + printf("set children map\n"); + for (int i = 0; i < SmallConfig::MAX_NUM_OF_RIGID_; i++) + for (int j = 0; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { m_cuda->ligand.rigid.children_map[i][j] = false; m_cuda->ligand.rigid.descendant_map[i][j] = false; } - for (int i = MAX_NUM_OF_RIGID - 1; i >= 0; i--) { + for (int i = SmallConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { if (i > 0) { m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; } - for (int j = i + 1; j < MAX_NUM_OF_RIGID; j++) { + for (int j = i + 1; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { if (m_cuda->ligand.rigid.descendant_map[i][j]) m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] = true; @@ -1723,12 +1886,12 @@ __host__ void monte_carlo_template::do_docking(std::vector & } m_cuda->m_num_movable_atoms = m.num_movable_atoms(); - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + printf("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); /* Prepare rand_molec_struc data */ int lig_torsion_size = tmp.c.ligands[0].torsions.size(); - DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); + printf("lig_torsion_size=%d\n", lig_torsion_size); int flex_torsion_size; if (tmp.c.flex.size() != 0) flex_torsion_size = tmp.c.flex[0].torsions.size(); @@ -1745,11 +1908,11 @@ __host__ void monte_carlo_template::do_docking(std::vector & } for (int j = 0; j < 3; j++) rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; - assert(lig_torsion_size <= MAX_NUM_OF_LIG_TORSION); + assert(lig_torsion_size <= SmallConfig::MAX_NUM_OF_LIG_TORSION_); for (int j = 0; j < lig_torsion_size; j++) rand_molec_struc_tmp->lig_torsion[j] = tmp.c.ligands[0].torsions[j]; // Only support one ligand - assert(flex_torsion_size <= MAX_NUM_OF_FLEX_TORSION); + assert(flex_torsion_size <= SmallConfig::MAX_NUM_OF_FLEX_TORSION_); for (int j = 0; j < flex_torsion_size; j++) rand_molec_struc_tmp->flex_torsion[j] = tmp.c.flex[0].torsions[j]; // Only support one flex @@ -1767,22 +1930,22 @@ __host__ void monte_carlo_template::do_docking(std::vector & float *rand_molec_struc_gpu_tmp = rand_molec_struc_gpu - + (l * threads_per_ligand + i) * SIZE_OF_MOLEC_STRUC / sizeof(float); + + (l * threads_per_ligand + i) * SmallConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, - SIZE_OF_MOLEC_STRUC, cudaMemcpyHostToDevice)); + SmallConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); } /* Preparing p related data */ - DEBUG_PRINTF("Preaparing p related data\n"); // debug + printf("Preaparing p related data\n"); // debug // copy pointer instead of data p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; p_cuda->factor = p.m_factor; p_cuda->n = p.m_n; p_cuda->m_data_size = p.m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), - sizeof(p_m_data_cuda_t *), + sizeof(p_m_data_cuda_t_ *), cudaMemcpyHostToDevice)); // check if fl == float } } @@ -1790,7 +1953,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & /* Prepare data only concerns rigid receptor */ // Preparing igrid related data - DEBUG_PRINTF("Preparing ig related data\n"); // debug + printf("Preparing ig related data\n"); // debug bool multi_bias = (bias_batch_list.size() == num_of_ligands); if (multi_bias) { @@ -1812,14 +1975,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & // std::cout << "writing bias\n"; // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + printf("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); ig_cuda_ptr->slope = ig.get_slope(); // slope std::vector tmp_grids = ig.get_grids(); int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + printf("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug + // printf("i=%d\n",i); //debug for (int j = 0; j < 3; j++) { ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; @@ -1838,7 +2001,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & assert(tmp_grids[i].m_data.m_data.size() == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j * ig_cuda_ptr->grids[i].m_k); - assert(tmp_grids[i].m_data.m_data.size() <= MAX_NUM_OF_GRID_POINT); + assert(tmp_grids[i].m_data.m_data.size() <= SmallConfig::MAX_NUM_OF_GRID_POINT_); memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), tmp_grids[i].m_data.m_data.size() * sizeof(fl)); } else { @@ -1860,14 +2023,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & // std::cout << "writing bias\n"; // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + printf("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); ig_cuda_ptr->slope = ig.get_slope(); // slope std::vector tmp_grids = ig.get_grids(); int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + printf("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug + // printf("i=%d\n",i); //debug for (int j = 0; j < 3; j++) { ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; @@ -1877,11 +2040,11 @@ __host__ void monte_carlo_template::do_docking(std::vector & } if (tmp_grids[i].m_data.dim0() != 0) { ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + assert(SmallConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + assert(SmallConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + assert(SmallConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); assert(tmp_grids[i].m_data.m_data.size() == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j @@ -1902,14 +2065,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & std::cout << "set\n"; } else { ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + printf("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); ig_cuda_ptr->slope = ig.get_slope(); // slope std::vector tmp_grids = ig.get_grids(); int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, GRIDS_SIZE); + printf("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug + // printf("i=%d\n",i); //debug for (int j = 0; j < 3; j++) { ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; @@ -1935,7 +2098,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & ig_cuda_ptr->grids[i].m_k = 0; } } - DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + printf("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); } @@ -1945,7 +2108,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); float hunt_test[3]; checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); - DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + printf("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), cudaMemcpyHostToDevice)); @@ -1956,32 +2119,32 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaEventRecord(start, NULL)); /* Launch kernel */ - DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + printf("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, thread, num_of_ligands); - output_type_cuda_t *results_aux; - checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t))); - change_cuda_t *change_aux; - checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t))); - pot_cuda_t *pot_aux; - checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t))); + output_type_cuda_t_ *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); + change_cuda_t_ *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); + pot_cuda_t_ *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); - kernel<32><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + kernel<32,SmallConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, global_steps, num_of_ligands, threads_per_ligand, multi_bias); // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu - p_m_data_cuda_t *p_data; - checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t) * MAX_P_DATA_M_DATA_SIZE)); - output_type_cuda_t *results; - checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t))); + p_m_data_cuda_t_ *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * SmallConfig::MAX_P_DATA_M_DATA_SIZE_)); + output_type_cuda_t_ *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); for (int l = 0; l < num_of_ligands; ++l) { // copy data to m_data on CPU, then to p_gpu[l] int pnum = p_gpu[l].m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t) * pnum, + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, cudaMemcpyDeviceToHost)); checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda for (int i = 0; i < pnum; ++i) { @@ -1990,16 +2153,16 @@ __host__ void monte_carlo_template::do_docking(std::vector & sizeof(p_data[i].smooth)); } } - // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); + // printf("energies about the first ligand on GPU:\n"); // for (int i = 0;i < 20; ++i){ - // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // printf("precalculated_byatom.m_data.m_data[%d]: (smooth.first, // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ - // DEBUG_PRINTF("(%f, %f, %f) ", + // printf("(%f, %f, %f) ", // p_gpu[0].m_data.m_data[i].smooth[j].first, // p_gpu[0].m_data.m_data[i].smooth[j].second, // p_gpu[0].m_data.m_data[i].fast[j]); // } - // DEBUG_PRINTF("\n"); + // printf("\n"); // } checkCUDA(cudaDeviceSynchronize()); @@ -2009,29 +2172,29 @@ __host__ void monte_carlo_template::do_docking(std::vector & cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + printf("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ - DEBUG_PRINTF("cuda to vina\n"); + printf("cuda to vina\n"); - checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t), + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), cudaMemcpyDeviceToHost)); - std::vector result_vina = cuda_to_vina(results, thread); + std::vector result_vina = cuda_to_vina(results, thread); - DEBUG_PRINTF("result size=%lu\n", result_vina.size()); + printf("result size=%lu\n", result_vina.size()); for (int i = 0; i < thread; ++i) { add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, num_saved_mins); } for (int i = 0; i < num_of_ligands; ++i) { - DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); + printf("output poses size = %lu\n", out_gpu[i].size()); if (out_gpu[i].size() == 0) continue; - DEBUG_PRINTF("output poses energy from gpu ="); - for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); - DEBUG_PRINTF("\n"); + printf("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) printf("%f ", out_gpu[i][j].e); + printf("\n"); } /* Free memory */ @@ -2055,7 +2218,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaFreeHost(p_data)); checkCUDA(cudaFreeHost(results)); - DEBUG_PRINTF("exit monte_carlo\n"); + printf("exit monte_carlo\n"); } /* Above based on monte-carlo.cpp */ diff --git a/unidock/src/cuda/warp_ops.cuh b/unidock/src/cuda/warp_ops.cuh index 9647cc0e..e63eb8f4 100644 --- a/unidock/src/cuda/warp_ops.cuh +++ b/unidock/src/cuda/warp_ops.cuh @@ -20,6 +20,20 @@ __device__ __forceinline__ void matrix_d_init_warp(cg::thread_block_tiledata[i] = 0; // Others will be 0 tile.sync(); } +template +__device__ __forceinline__ void matrix_d_init_warp(cg::thread_block_tile &tile, + matrix_d_ *m, int dim, float fill_data) { + if (tile.thread_rank() == 0) m->dim = dim; + if ((dim * (dim + 1) / 2) > Config::MAX_HESSIAN_MATRIX_D_SIZE_) + DEBUG_PRINTF("\nnmatrix_d: matrix_d_init() ERROR!"); + // ((dim * (dim + 1) / 2)*sizeof(float)); // symmetric matrix_d + for (int i = tile.thread_rank(); i < (dim * (dim + 1) / 2); i += tile.num_threads()) + m->data[i] = fill_data; + for (int i = (dim * (dim + 1) / 2) + tile.thread_rank(); i < Config::MAX_HESSIAN_MATRIX_D_SIZE_; + i += tile.num_threads()) + m->data[i] = 0; // Others will be 0 + tile.sync(); +} template __device__ __forceinline__ void matrix_d_set_diagonal_warp(cg::thread_block_tile &tile, @@ -29,6 +43,14 @@ __device__ __forceinline__ void matrix_d_set_diagonal_warp(cg::thread_block_tile } tile.sync(); } +template +__device__ __forceinline__ void matrix_d_set_diagonal_warp(cg::thread_block_tile &tile, + matrix_d_ *m, float fill_data) { + for (int i = tile.thread_rank(); i < m->dim; i += tile.num_threads()) { + m->data[i + i * (i + 1) / 2] = fill_data; + } + tile.sync(); +} template __device__ __forceinline__ float scalar_product_warp(cg::thread_block_tile &tile, @@ -42,6 +64,18 @@ __device__ __forceinline__ float scalar_product_warp(cg::thread_block_tile()); } +template +__device__ __forceinline__ float scalar_product_warp(cg::thread_block_tile &tile, + const change_cuda_t_ *a, const change_cuda_t_ *b, + int n) { + float tmp = 0; + for (int i = tile.thread_rank(); i < n; i += tile.num_threads()) { + tmp += find_change_index_read(a, i) * find_change_index_read(b, i); + } + tile.sync(); + + return cg::reduce(tile, tmp, cg::plus()); +} template __device__ __forceinline__ void minus_mat_vec_product_warp(cg::thread_block_tile &tile, @@ -58,6 +92,21 @@ __device__ __forceinline__ void minus_mat_vec_product_warp(cg::thread_block_tile } tile.sync(); } +template +__device__ __forceinline__ void minus_mat_vec_product_warp(cg::thread_block_tile &tile, + const matrix_d_ *h, + const change_cuda_t_ *in, + change_cuda_t_ *out) { + int n = h->dim; + for (int i = tile.thread_rank(); i < n; i += tile.num_threads()) { + float sum = 0; + for (int j = 0; j < n; j++) { + sum += h->data[index_permissive(h, i, j)] * find_change_index_read(in, j); + } + find_change_index_write(out, i, -sum); + } + tile.sync(); +} template __device__ __forceinline__ void output_type_cuda_init_warp(cg::thread_block_tile &tile, @@ -81,6 +130,28 @@ __device__ __forceinline__ void output_type_cuda_init_warp(cg::thread_block_tile tile.sync(); } +template +__device__ __forceinline__ void output_type_cuda_init_warp(cg::thread_block_tile &tile, + output_type_cuda_t_ *out, + const float *ptr) { + for (int i = tile.thread_rank(); i < 3 + 4 + Config::MAX_NUM_OF_LIG_TORSION_ + Config::MAX_NUM_OF_FLEX_TORSION_; + i += tile.num_threads()) { + if (i < 3) + out->position[i] = ptr[i]; + else if (i < 7) + out->orientation[i - 3] = ptr[i]; + else if (i < 7 + Config::MAX_NUM_OF_LIG_TORSION_) + out->lig_torsion[i - 7] = ptr[i]; + else + out->flex_torsion[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_] = ptr[i]; + } + + if (tile.thread_rank() == 0) + out->lig_torsion_size = ptr[3 + 4 + Config::MAX_NUM_OF_LIG_TORSION_ + Config::MAX_NUM_OF_FLEX_TORSION_]; + // did not assign coords and e + + tile.sync(); +} template __device__ __forceinline__ void output_type_cuda_init_with_output_warp( @@ -107,6 +178,31 @@ __device__ __forceinline__ void output_type_cuda_init_with_output_warp( tile.sync(); } +template +__device__ __forceinline__ void output_type_cuda_init_with_output_warp( + cg::thread_block_tile &tile, output_type_cuda_t_ *out_new, + const output_type_cuda_t_ *out_old) { + for (int i = tile.thread_rank(); i < 3 + 4 + Config::MAX_NUM_OF_LIG_TORSION_ + Config::MAX_NUM_OF_FLEX_TORSION_; + i += tile.num_threads()) { + if (i < 3) + out_new->position[i] = out_old->position[i]; + else if (i < 7) + out_new->orientation[i - 3] = out_old->orientation[i - 3]; + else if (i < 7 + Config::MAX_NUM_OF_LIG_TORSION_) + out_new->lig_torsion[i - 7] = out_old->lig_torsion[i - 7]; + else + out_new->flex_torsion[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_] + = out_old->flex_torsion[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_]; + } + + if (tile.thread_rank() == 0) { + out_new->lig_torsion_size = out_old->lig_torsion_size; + // assign e but not coords + out_new->e = out_old->e; + } + + tile.sync(); +} template __device__ __forceinline__ void output_type_cuda_increment_warp( cg::thread_block_tile &tile, output_type_cuda_t *x, const change_cuda_t *c, @@ -130,6 +226,28 @@ template __device__ __forceinline__ void output_type_cud tile.sync(); } +template __device__ __forceinline__ void output_type_cuda_increment_warp( + cg::thread_block_tile &tile, output_type_cuda_t_ *x, const change_cuda_t_ *c, + float factor, float epsilon_fl) { + // position increment + if (tile.thread_rank() == 0) { + for (int k = 0; k < 3; k++) x->position[k] += factor * c->position[k]; + // orientation increment + float rotation[3]; + for (int k = 0; k < 3; k++) rotation[k] = factor * c->orientation[k]; + quaternion_increment(x->orientation, rotation, epsilon_fl); + } + + // torsion increment + for (int k = tile.thread_rank(); k < x->lig_torsion_size; k += tile.num_threads()) { + float tmp = factor * c->lig_torsion[k]; + normalize_angle(&tmp); + x->lig_torsion[k] += tmp; + normalize_angle(&(x->lig_torsion[k])); + } + + tile.sync(); +} template __device__ __forceinline__ void change_cuda_init_with_change_warp( cg::thread_block_tile &tile, change_cuda_t *g_new, const change_cuda_t *g_old) { @@ -151,6 +269,26 @@ template __device__ __forceinline__ void change_cuda_ini tile.sync(); } +template __device__ __forceinline__ void change_cuda_init_with_change_warp( + cg::thread_block_tile &tile, change_cuda_t_ *g_new, const change_cuda_t_ *g_old) { + for (int i = tile.thread_rank(); i < 3 + 4 + Config::MAX_NUM_OF_LIG_TORSION_ + Config::MAX_NUM_OF_FLEX_TORSION_; + i += tile.num_threads()) { + if (i < 3) + g_new->position[i] = g_old->position[i]; + else if (i < 7) + g_new->orientation[i - 3] = g_old->orientation[i - 3]; + else if (i < 7 + Config::MAX_NUM_OF_LIG_TORSION_) + g_new->lig_torsion[i - 7] = g_old->lig_torsion[i - 7]; + else + g_new->flex_torsion[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_] + = g_old->flex_torsion[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_]; + } + + if (tile.thread_rank() == 0) g_new->lig_torsion_size = g_old->lig_torsion_size; + // did not assign coords and e + + tile.sync(); +} template __device__ __forceinline__ void ligand_init_with_ligand_warp(cg::thread_block_tile &tile, @@ -229,6 +367,83 @@ __device__ __forceinline__ void ligand_init_with_ligand_warp(cg::thread_block_ti tile.sync(); } +template +__device__ __forceinline__ void ligand_init_with_ligand_warp(cg::thread_block_tile &tile, + const ligand_cuda_t_ *ligand_cuda_old, + ligand_cuda_t_ *ligand_cuda_new) { + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_LIG_PAIRS_; i += tile.num_threads()) { + ligand_cuda_new->pairs.type_pair_index[i] = ligand_cuda_old->pairs.type_pair_index[i]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_LIG_PAIRS_; i += tile.num_threads()) { + ligand_cuda_new->pairs.a[i] = ligand_cuda_old->pairs.a[i]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_LIG_PAIRS_; i += tile.num_threads()) { + ligand_cuda_new->pairs.b[i] = ligand_cuda_old->pairs.b[i]; + } + + if (tile.thread_rank() == 0) + ligand_cuda_new->pairs.num_pairs = ligand_cuda_old->pairs.num_pairs; + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + for (int j = 0; j < 2; ++j) + ligand_cuda_new->rigid.atom_range[i][j] = ligand_cuda_old->rigid.atom_range[i][j]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + for (int j = 0; j < 3; ++j) + ligand_cuda_new->rigid.origin[i][j] = ligand_cuda_old->rigid.origin[i][j]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + for (int j = 0; j < 9; ++j) + ligand_cuda_new->rigid.orientation_m[i][j] = ligand_cuda_old->rigid.orientation_m[i][j]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + for (int j = 0; j < 4; ++j) + ligand_cuda_new->rigid.orientation_q[i][j] = ligand_cuda_old->rigid.orientation_q[i][j]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + for (int j = 0; j < 3; ++j) + ligand_cuda_new->rigid.axis[i][j] = ligand_cuda_old->rigid.axis[i][j]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + for (int j = 0; j < 3; ++j) + ligand_cuda_new->rigid.relative_axis[i][j] = ligand_cuda_old->rigid.relative_axis[i][j]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + for (int j = 0; j < 3; ++j) + ligand_cuda_new->rigid.relative_origin[i][j] + = ligand_cuda_old->rigid.relative_origin[i][j]; + } + + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_RIGID_; i += tile.num_threads()) { + ligand_cuda_new->rigid.parent[i] = ligand_cuda_old->rigid.parent[i]; + } + + for (int i = 0; i < MAX_NUM_OF_RIGID; i++) { + for (int j = tile.thread_rank(); j < Config::MAX_NUM_OF_RIGID_; j += tile.num_threads()) + ligand_cuda_new->rigid.children_map[i][j] = ligand_cuda_old->rigid.children_map[i][j]; + + for (int j = tile.thread_rank(); j < Config::MAX_NUM_OF_RIGID_; j += tile.num_threads()) + ligand_cuda_new->rigid.descendant_map[i][j] + = ligand_cuda_old->rigid.descendant_map[i][j]; + } + + if (tile.thread_rank() == 0) { + ligand_cuda_new->rigid.num_children = ligand_cuda_old->rigid.num_children; + ligand_cuda_new->begin = ligand_cuda_old->begin; + ligand_cuda_new->end = ligand_cuda_old->end; + } + + tile.sync(); +} + template __device__ __forceinline__ void m_cuda_init_with_m_cuda_warp(cg::thread_block_tile &tile, const m_cuda_t *m_cuda_old, @@ -251,6 +466,28 @@ __device__ __forceinline__ void m_cuda_init_with_m_cuda_warp(cg::thread_block_ti tile.sync(); } +template +__device__ __forceinline__ void m_cuda_init_with_m_cuda_warp(cg::thread_block_tile &tile, + const m_cuda_t_ *m_cuda_old, + m_cuda_t_ *m_cuda_new) { + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_ATOMS_; i += tile.num_threads()) { + m_cuda_new->atoms[i] = m_cuda_old->atoms[i]; + } + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_ATOMS_; i += tile.num_threads()) { + for (int j = 0; j < 3; ++j) + m_cuda_new->m_coords.coords[i][j] = m_cuda_old->m_coords.coords[i][j]; + } + for (int i = tile.thread_rank(); i < Config::MAX_NUM_OF_ATOMS_; i += tile.num_threads()) { + for (int j = 0; j < 3; ++j) + m_cuda_new->minus_forces.coords[i][j] = m_cuda_old->minus_forces.coords[i][j]; + } + + ligand_init_with_ligand_warp(tile, &m_cuda_old->ligand, &m_cuda_new->ligand); + + if (tile.thread_rank() == 0) m_cuda_new->m_num_movable_atoms = m_cuda_old->m_num_movable_atoms; + + tile.sync(); +} template __device__ __forceinline__ float ig_eval_deriv_warp(cg::thread_block_tile &tile, @@ -279,6 +516,33 @@ __device__ __forceinline__ float ig_eval_deriv_warp(cg::thread_block_tile +__device__ __forceinline__ float ig_eval_deriv_warp(cg::thread_block_tile &tile, + output_type_cuda_t_ *x, const float v, + ig_cuda_t_ *ig_cuda_gpu, m_cuda_t_ *m_cuda_gpu, + const float epsilon_fl) { + float e = 0; + float deriv[3]; + int nat = num_atom_types(ig_cuda_gpu->atu); + for (int i = tile.thread_rank(); i < m_cuda_gpu->m_num_movable_atoms; i += tile.num_threads()) { + int t = m_cuda_gpu->atoms[i].types[ig_cuda_gpu->atu]; + if (t >= nat) { + m_cuda_gpu->minus_forces.coords[i][0] = 0.0f; + m_cuda_gpu->minus_forces.coords[i][1] = 0.0f; + m_cuda_gpu->minus_forces.coords[i][2] = 0.0f; + continue; + } + + e += g_evaluate(&ig_cuda_gpu->grids[t], m_cuda_gpu->m_coords.coords[i], ig_cuda_gpu->slope, + v, deriv, epsilon_fl); + + m_cuda_gpu->minus_forces.coords[i][0] = deriv[0]; + m_cuda_gpu->minus_forces.coords[i][1] = deriv[1]; + m_cuda_gpu->minus_forces.coords[i][2] = deriv[2]; + } + tile.sync(); + return e; +} template __device__ __forceinline__ float eval_interacting_pairs_deriv_warp( cg::thread_block_tile &tile, p_cuda_t *p_cuda_gpu, const float v, @@ -311,6 +575,37 @@ template __device__ __forceinline__ float eval_interacti tile.sync(); return e; } +template __device__ __forceinline__ float eval_interacting_pairs_deriv_warp( + cg::thread_block_tile &tile, p_cuda_t_ *p_cuda_gpu, const float v, + const lig_pairs_cuda_t_ *pairs, const m_coords_cuda_t_ *m_coords, m_minus_forces_t_ *minus_forces, + const float epsilon_fl) { + float e = 0.0f; + + for (int i = tile.thread_rank(); i < pairs->num_pairs; i += tile.num_threads()) { + int ai = pairs->a[i], bi = pairs->b[i]; + int index = pairs->a[i] + pairs->b[i] * (pairs->b[i] + 1) / 2; + float r[3] = {m_coords->coords[bi][0] - m_coords->coords[ai][0], + m_coords->coords[bi][1] - m_coords->coords[ai][1], + m_coords->coords[bi][2] - m_coords->coords[ai][2]}; + float r2 = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; + + if (r2 < p_cuda_gpu->m_cutoff_sqr) { + float tmp[2]; + p_eval_deriv(tmp, index, r2, p_cuda_gpu, epsilon_fl); + float force[3] = {r[0] * tmp[1], r[1] * tmp[1], r[2] * tmp[1]}; + curl(&tmp[0], force, v, epsilon_fl); + e += tmp[0]; + atomicAdd(&minus_forces->coords[ai][0], -force[0]); + atomicAdd(&minus_forces->coords[ai][1], -force[1]); + atomicAdd(&minus_forces->coords[ai][2], -force[2]); + atomicAdd(&minus_forces->coords[bi][0], force[0]); + atomicAdd(&minus_forces->coords[bi][1], force[1]); + atomicAdd(&minus_forces->coords[bi][2], force[2]); + } + } + tile.sync(); + return e; +} template __device__ __forceinline__ void POT_deriv_warp(cg::thread_block_tile &tile, @@ -412,6 +707,106 @@ __device__ __forceinline__ void POT_deriv_warp(cg::thread_block_tile & tile.sync(); } +template +__device__ __forceinline__ void POT_deriv_warp(cg::thread_block_tile &tile, + const m_minus_forces_t_ *minus_forces, + const rigid_cuda_t_ *lig_rigid_gpu, + const m_coords_cuda_t_ *m_coords, change_cuda_t_ *g, + pot_cuda_t_ *p) { + int num_torsion = lig_rigid_gpu->num_children; + int num_rigid = num_torsion + 1; + + float pos_tmp[3], ori_tmp[3], tmp1[3], tmp2[3], tmp3[3]; + for (int i = tile.thread_rank(); i < num_rigid; i += tile.num_threads()) { + int begin = lig_rigid_gpu->atom_range[i][0]; + int end = lig_rigid_gpu->atom_range[i][1]; + pos_tmp[0] = pos_tmp[1] = pos_tmp[2] = 0.0f; + ori_tmp[0] = ori_tmp[1] = ori_tmp[2] = 0.0f; + for (int j = begin; j < end; j++) { + pos_tmp[0] += minus_forces->coords[j][0]; + pos_tmp[1] += minus_forces->coords[j][1]; + pos_tmp[2] += minus_forces->coords[j][2]; + tmp1[0] = m_coords->coords[j][0] - lig_rigid_gpu->origin[i][0]; + tmp1[1] = m_coords->coords[j][1] - lig_rigid_gpu->origin[i][1]; + tmp1[2] = m_coords->coords[j][2] - lig_rigid_gpu->origin[i][2]; + tmp2[0] = minus_forces->coords[j][0]; + tmp2[1] = minus_forces->coords[j][1]; + tmp2[2] = minus_forces->coords[j][2]; + product(tmp3, tmp1, tmp2); + ori_tmp[0] += tmp3[0]; + ori_tmp[1] += tmp3[1]; + ori_tmp[2] += tmp3[2]; + } + p->ptmp[i][0] = pos_tmp[0]; + p->ptmp[i][1] = pos_tmp[1]; + p->ptmp[i][2] = pos_tmp[2]; + p->o[i][0] = ori_tmp[0]; + p->o[i][1] = ori_tmp[1]; + p->o[i][2] = ori_tmp[2]; + } + tile.sync(); + + /* position_derivative */ + for (int i = tile.thread_rank(); i < num_rigid; i += tile.num_threads()) { + p->p[i][0] = p->ptmp[i][0]; + p->p[i][1] = p->ptmp[i][1]; + p->p[i][2] = p->ptmp[i][2]; + for (int j = i + 1; j < num_rigid; j++) { + if (lig_rigid_gpu->descendant_map[i][j]) { + p->p[i][0] += p->ptmp[j][0]; + p->p[i][1] += p->ptmp[j][1]; + p->p[i][2] += p->ptmp[j][2]; + } + } + } + tile.sync(); + + /* orientation derivative */ + if (tile.thread_rank() == 0) { // NOTE: Single thread is better here + float origin_temp[3], product_out[3]; + for (int i = num_rigid - 1; i >= 0; i--) { /* from bottom to top */ + ori_tmp[0] = p->o[i][0]; + ori_tmp[1] = p->o[i][1]; + ori_tmp[2] = p->o[i][2]; + for (int j = i + 1; j < num_rigid; j++) { + if (lig_rigid_gpu->children_map[i][j]) { + ori_tmp[0] += p->o[j][0]; + ori_tmp[1] += p->o[j][1]; + ori_tmp[2] += p->o[j][2]; /* self+children node + */ + + origin_temp[0] = lig_rigid_gpu->origin[j][0] - lig_rigid_gpu->origin[i][0]; + origin_temp[1] = lig_rigid_gpu->origin[j][1] - lig_rigid_gpu->origin[i][1]; + origin_temp[2] = lig_rigid_gpu->origin[j][2] - lig_rigid_gpu->origin[i][2]; + + product(product_out, origin_temp, p->p[j]); + ori_tmp[0] += product_out[0]; + ori_tmp[1] += product_out[1]; + ori_tmp[2] += product_out[2]; + } + } + p->o[i][0] = ori_tmp[0]; + p->o[i][1] = ori_tmp[1]; + p->o[i][2] = ori_tmp[2]; + } + } + tile.sync(); + + /* torsion_derivative */ + for (int i = tile.thread_rank(); i < num_torsion; i += tile.num_threads()) { + g->lig_torsion[i - 1] = p->o[i][0] * lig_rigid_gpu->axis[i][0] + + p->o[i][1] * lig_rigid_gpu->axis[i][1] + + p->o[i][2] * lig_rigid_gpu->axis[i][2]; + } + tile.sync(); + + for (int i = tile.thread_rank(); i < 3; i += tile.num_threads()) { + g->position[i] = p->p[0][i]; + g->orientation[i] = p->o[0][i]; + } + + tile.sync(); +} template __device__ float m_eval_deriv_warp(cg::thread_block_tile &tile, output_type_cuda_t *c, @@ -438,7 +833,31 @@ __device__ float m_eval_deriv_warp(cg::thread_block_tile &tile, output return e; } +template +__device__ float m_eval_deriv_warp(cg::thread_block_tile &tile, output_type_cuda_t_ *c, + change_cuda_t_ *g, m_cuda_t_ *m_cuda_gpu, p_cuda_t_ *p_cuda_gpu, + ig_cuda_t_ *ig_cuda_gpu, pot_cuda_t_ *pot_aux, const float *v, + const float epsilon_fl) { + // check set args + if (tile.thread_rank() == 0) { + set(c, &m_cuda_gpu->ligand.rigid, &m_cuda_gpu->m_coords, m_cuda_gpu->atoms, + m_cuda_gpu->m_num_movable_atoms, epsilon_fl); + } + tile.sync(); + + float e = ig_eval_deriv_warp(tile, c, v[1], ig_cuda_gpu, m_cuda_gpu, epsilon_fl); + e += eval_interacting_pairs_deriv_warp(tile, p_cuda_gpu, v[0], &m_cuda_gpu->ligand.pairs, + &m_cuda_gpu->m_coords, &m_cuda_gpu->minus_forces, + epsilon_fl); + tile.sync(); + e = cg::reduce(tile, e, cg::plus()); + + // should add derivs for glue, other and inter pairs + POT_deriv_warp(tile, &m_cuda_gpu->minus_forces, &m_cuda_gpu->ligand.rigid, + &m_cuda_gpu->m_coords, g, pot_aux); + return e; +} template __device__ __forceinline__ void line_search_warp( cg::thread_block_tile &tile, m_cuda_t *m_cuda_gpu, p_cuda_t *p_cuda_gpu, ig_cuda_t *ig_cuda_gpu, int n, const output_type_cuda_t *x, const change_cuda_t *g, @@ -462,7 +881,29 @@ template __device__ __forceinline__ void line_search_war *f = f_; *alpha = alpha_; } +template __device__ __forceinline__ void line_search_warp( + cg::thread_block_tile &tile, m_cuda_t_ *m_cuda_gpu, p_cuda_t_ *p_cuda_gpu, + ig_cuda_t_ *ig_cuda_gpu, int n, const output_type_cuda_t_ *x, const change_cuda_t_ *g, + const float f0, const change_cuda_t_ *p, output_type_cuda_t_ *x_new, change_cuda_t_ *g_new, + pot_cuda_t_ *pot_aux, float *f, float *alpha, const float epsilon_fl, const float *hunt_cap) { + const float c0 = 0.0001; + const int max_trials = 10; + const float multiplier = 0.5; + float alpha_ = 1.0, f_; + const float pg = scalar_product_warp(tile, p, g, n); + for (int trial = 0; trial < max_trials; trial++) { + output_type_cuda_init_with_output_warp(tile, x_new, x); + output_type_cuda_increment_warp(tile, x_new, p, alpha_, epsilon_fl); + f_ = m_eval_deriv_warp(tile, x_new, g_new, m_cuda_gpu, p_cuda_gpu, ig_cuda_gpu, pot_aux, + hunt_cap, epsilon_fl); + if (f_ - f0 < c0 * alpha_ * pg) break; + alpha_ *= multiplier; + } + + *f = f_; + *alpha = alpha_; +} template __device__ __forceinline__ bool bfgs_update_warp(cg::thread_block_tile &tile, matrix_d *h, const change_cuda_t *p, const change_cuda_t *y, @@ -500,7 +941,43 @@ __device__ __forceinline__ bool bfgs_update_warp(cg::thread_block_tile tile.sync(); return true; } +template +__device__ __forceinline__ bool bfgs_update_warp(cg::thread_block_tile &tile, matrix_d_ *h, + const change_cuda_t_ *p, const change_cuda_t_ *y, + change_cuda_t_ *minus_hy, const float alpha, + const float epsilon_fl) { + float yp, yhy; + yp = scalar_product_warp(tile, y, p, h->dim); + if (alpha * yp < epsilon_fl) return false; + + change_cuda_init_with_change_warp(tile, minus_hy, y); + minus_mat_vec_product_warp(tile, h, y, minus_hy); + yhy = -scalar_product_warp(tile, y, minus_hy, h->dim); + float r = 1 / (alpha * yp); + int n = 6 + p->lig_torsion_size; + __shared__ float minus_hy_[(6 + MAX_NUM_OF_LIG_TORSION) * 32 / TileSize], + p_[(6 + MAX_NUM_OF_LIG_TORSION) * 32 / TileSize]; + + // Calculate offset + auto minus_hy_ptr_ = &minus_hy_[tile.meta_group_rank() * (6 + MAX_NUM_OF_LIG_TORSION)]; + auto p_ptr_ = &p_[tile.meta_group_rank() * (6 + MAX_NUM_OF_LIG_TORSION)]; + for (int i = tile.thread_rank(); i < n; i += tile.num_threads()) { + minus_hy_ptr_[i] = find_change_index_read(minus_hy, i); + p_ptr_[i] = find_change_index_read(p, i); + } + tile.sync(); + + for (int i = tile.thread_rank(); i < n; i += tile.num_threads()) { + for (int j = i; j < n; j++) { + float tmp = alpha * r * (minus_hy_ptr_[i] * p_ptr_[j] + minus_hy_ptr_[j] * p_ptr_[i]) + + alpha * alpha * (r * r * yhy + r) * p_ptr_[i] * p_ptr_[j]; + h->data[i + j * (j + 1) / 2] += tmp; + } + } + tile.sync(); + return true; +} template __device__ void bfgs_warp(cg::thread_block_tile &tile, output_type_cuda_t *x, output_type_cuda_t *x_new, output_type_cuda_t *x_orig, change_cuda_t *g, @@ -571,6 +1048,75 @@ __device__ void bfgs_warp(cg::thread_block_tile &tile, output_type_cud x->e = f0; } +template +__device__ void bfgs_warp(cg::thread_block_tile &tile, output_type_cuda_t_ *x, + output_type_cuda_t_ *x_new, output_type_cuda_t_ *x_orig, change_cuda_t_ *g, + change_cuda_t_ *g_new, change_cuda_t_ *g_orig, change_cuda_t_ *p, + change_cuda_t_ *y, change_cuda_t_ *minus_hy, matrix_d_ *h, + m_cuda_t_ *m_cuda_gpu, p_cuda_t_ *p_cuda_gpu, ig_cuda_t_ *ig_cuda_gpu, + pot_cuda_t_ *pot_aux, const float *hunt_cap, const float epsilon_fl, + const int max_steps) { + // Profiling: perform timing within kernel + int n = 3 + 3 + x->lig_torsion_size; /* the dimensions of matirx */ + + float f0, f1, f_orig, alpha; + + matrix_d_init_warp(tile, h, n, 0); + matrix_d_set_diagonal_warp(tile, h, 1); + change_cuda_init_with_change_warp(tile, g_new, g); + output_type_cuda_init_with_output_warp(tile, x_new, x); + f_orig = m_eval_deriv_warp(tile, x, g, m_cuda_gpu, p_cuda_gpu, ig_cuda_gpu, pot_aux, hunt_cap, + epsilon_fl); + + /* Init g_orig, x_orig */ + change_cuda_init_with_change_warp(tile, g_orig, g); + output_type_cuda_init_with_output_warp(tile, x_orig, x); + + /* Init p */ + change_cuda_init_with_change_warp(tile, p, g); + + for (int step = 0; step < max_steps; step++) { + minus_mat_vec_product_warp(tile, h, g, p); + line_search_warp(tile, m_cuda_gpu, p_cuda_gpu, ig_cuda_gpu, n, x, g, f0, p, x_new, g_new, + pot_aux, &f1, &alpha, epsilon_fl, hunt_cap); + change_cuda_init_with_change_warp(tile, y, g_new); + + /* subtract_change */ + for (int i = tile.thread_rank(); i < n; i += tile.num_threads()) { + float tmp = find_change_index_read(y, i) - find_change_index_read(g, i); + find_change_index_write(y, i, tmp); + } + tile.sync(); + f0 = f1; + + output_type_cuda_init_with_output_warp(tile, x, x_new); + + float gg = scalar_product_warp(tile, g, g, n); + if (!(sqrtf(gg) >= 1e-5f)) break; + + change_cuda_init_with_change_warp(tile, g, g_new); + + if (step == 0) { + float yy = scalar_product_warp(tile, y, y, n); + if (fabs(yy) > epsilon_fl) { + float yp = scalar_product_warp(tile, y, p, n); + matrix_d_set_diagonal_warp(tile, h, alpha * yp / yy); + } + } + tile.sync(); + + bfgs_update_warp(tile, h, p, y, minus_hy, alpha, epsilon_fl); + } + + if (!(f0 <= f_orig)) { + f0 = f_orig; + output_type_cuda_init_with_output_warp(tile, x, x_orig); + change_cuda_init_with_change_warp(tile, g, g_orig); + } + + // write output_type_cuda energy + x->e = f0; +} __device__ __forceinline__ void set_warp(const output_type_cuda_t *x, rigid_cuda_t *lig_rigid_gpu, m_coords_cuda_t *m_coords_gpu, const atom_cuda_t *atoms, const int m_num_movable_atoms, const float epsilon_fl) { @@ -657,3 +1203,36 @@ __device__ __forceinline__ void write_back_warp(cg::thread_block_tile tile.sync(); } +template +__device__ __forceinline__ void write_back_warp(cg::thread_block_tile &tile, + output_type_cuda_t_ *results, + const output_type_cuda_t_ *best_out) { + for (int i = tile.thread_rank(); + i < 3 + 4 + Config::MAX_NUM_OF_LIG_TORSION_ + Config::MAX_NUM_OF_FLEX_TORSION_ + Config::MAX_NUM_OF_ATOMS_; + i += tile.num_threads()) { + if (i < 3) { + results->position[i] = best_out->position[i]; + } else if (i < 7) { + results->orientation[i - 3] = best_out->orientation[i - 3]; + } else if (i < 7 + Config::MAX_NUM_OF_LIG_TORSION_) { + results->lig_torsion[i - 7] = best_out->lig_torsion[i - 7]; + } else if (i < 7 + Config::MAX_NUM_OF_LIG_TORSION_ + Config::MAX_NUM_OF_FLEX_TORSION_) { + results->flex_torsion[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_] + = best_out->flex_torsion[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_]; + } else { +#pragma unroll + for (int j = 0; j < 3; j++) { + results->coords[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_ - Config::MAX_NUM_OF_FLEX_TORSION_][j] + = best_out->coords[i - 7 - Config::MAX_NUM_OF_LIG_TORSION_ - Config::MAX_NUM_OF_FLEX_TORSION_][j]; + } + } + } + + if (tile.thread_rank() == 0) { + results->lig_torsion_size = best_out->lig_torsion_size; + results->e = best_out->e; + } + + tile.sync(); +} + diff --git a/unidock/src/lib/monte_carlo.h b/unidock/src/lib/monte_carlo.h index 8939c11d..3bfb9bcf 100644 --- a/unidock/src/lib/monte_carlo.h +++ b/unidock/src/lib/monte_carlo.h @@ -105,6 +105,8 @@ struct monte_carlo_template { void do_docking(); std::vector cuda_to_vina(output_type_cuda_t* results_p, int thread) const; template + std::vector cuda_to_vina(output_type_cuda_t_* results_p, int thread) const; + template void do_docking(std::vector& m, std::vector& out, std::vector& p, triangular_matrix_cuda_t* m_data_list_gpu, const igrid& ig, const vec& corner1, const vec& corner2, rng& generator, From 660730c768043f4eb6741d4ef274409b8c06f73d Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 18 Dec 2023 11:23:33 +0800 Subject: [PATCH 05/47] add large medium extra_large template --- unidock/src/cuda/kernel.h | 108 ++ unidock/src/cuda/monte_carlo.cu | 1874 ++++++++++++++++++++++++++++++- unidock/src/lib/vina.cpp | 600 ++++++++++ unidock/src/lib/vina.h | 15 + unidock/src/main/main.cpp | 278 ++++- 5 files changed, 2827 insertions(+), 48 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index c1dceefc..1684f021 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -128,6 +128,114 @@ static constexpr size_t FAST_SIZE_ =2051 ;// modified for vina1.2 m_max_cutoff^ static constexpr size_t SMOOTH_SIZE_ =2051; static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI_ =5; +static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound +static constexpr size_t MAX_LIGAND_NUM_ = 10250; +}; +struct MediumConfig { +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 12; +static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; +static constexpr size_t MAX_NUM_OF_RIGID_ = 10; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; +static constexpr size_t SIZE_OF_MOLEC_STRUC_ = +((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t SIZE_OF_CHANGE_STRUC_ = + ((3 + 3 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = + ((6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_) + * (6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) / 2); +static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =330; +static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; +static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) +static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) + +static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MK_ =128 ; // 81 +static constexpr size_t MAX_NUM_OF_GRID_POINT_ =512000; + +//#define GRID_MI 65//55 +//#define GRID_MJ 71//55 +//#define GRID_MK 61//81 +static constexpr size_t MAX_PRECAL_NUM_ATOM_ =30; +static constexpr size_t MAX_P_DATA_M_DATA_SIZE_ =MAX_NUM_OF_ATOMS_*(MAX_NUM_OF_ATOMS_+1)/2; +// modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, select n=140 +//#define MAX_NUM_OF_GRID_ATOMS 150 +static constexpr size_t FAST_SIZE_ =2051 ;// modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 +static constexpr size_t SMOOTH_SIZE_ =2051; +static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI_ =5; + +static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound +static constexpr size_t MAX_LIGAND_NUM_ = 10250; +}; +struct LargeConfig { +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14; +static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; +static constexpr size_t MAX_NUM_OF_RIGID_ = 12; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; +static constexpr size_t SIZE_OF_MOLEC_STRUC_ = +((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t SIZE_OF_CHANGE_STRUC_ = + ((3 + 3 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = + ((6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_) + * (6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) / 2); +static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =512; +static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; +static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) +static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) + +static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MK_ =128 ; // 81 +static constexpr size_t MAX_NUM_OF_GRID_POINT_ =512000; + +//#define GRID_MI 65//55 +//#define GRID_MJ 71//55 +//#define GRID_MK 61//81 +static constexpr size_t MAX_PRECAL_NUM_ATOM_ =30; +static constexpr size_t MAX_P_DATA_M_DATA_SIZE_ =MAX_NUM_OF_ATOMS_*(MAX_NUM_OF_ATOMS_+1)/2; +// modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, select n=140 +//#define MAX_NUM_OF_GRID_ATOMS 150 +static constexpr size_t FAST_SIZE_ =2051 ;// modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 +static constexpr size_t SMOOTH_SIZE_ =2051; +static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI_ =5; + +static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound +static constexpr size_t MAX_LIGAND_NUM_ = 10250; +}; +struct ExtraLargeConfig { +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 24; +static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; +static constexpr size_t MAX_NUM_OF_RIGID_ = 20; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; +static constexpr size_t SIZE_OF_MOLEC_STRUC_ = +((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t SIZE_OF_CHANGE_STRUC_ = + ((3 + 3 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); +static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = + ((6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_) + * (6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) / 2); +static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =2048; +static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; +static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) +static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) + +static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 +static constexpr size_t MAX_NUM_OF_GRID_MK_ =128 ; // 81 +static constexpr size_t MAX_NUM_OF_GRID_POINT_ =512000; + +//#define GRID_MI 65//55 +//#define GRID_MJ 71//55 +//#define GRID_MK 61//81 +static constexpr size_t MAX_PRECAL_NUM_ATOM_ =30; +static constexpr size_t MAX_P_DATA_M_DATA_SIZE_ =MAX_NUM_OF_ATOMS_*(MAX_NUM_OF_ATOMS_+1)/2; +// modified for vina1.2, should be larger, n*(n+1)/2, n=num_of_atom, select n=140 +//#define MAX_NUM_OF_GRID_ATOMS 150 +static constexpr size_t FAST_SIZE_ =2051 ;// modified for vina1.2 m_max_cutoff^2 * factor + 3, ad4=13424 +static constexpr size_t SMOOTH_SIZE_ =2051; +static constexpr size_t MAX_CONTAINER_SIZE_EVERY_WI_ =5; + static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to calculate random map memory upper bound static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 0e7852d9..740af9ba 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -432,7 +432,90 @@ std::vector monte_carlo_template::cuda_to_vina(output_ } return results_vina; } - +template<> +std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t_ results_ptr[], + int thread) const { + // DEBUG_PRINTF("entering cuda_to_vina\n"); + std::vector results_vina; + for (int i = 0; i < thread; ++i) { + output_type_cuda_t_ results = results_ptr[i]; + conf tmp_c; + tmp_c.ligands.resize(1); + // Position + for (int j = 0; j < 3; j++) tmp_c.ligands[0].rigid.position[j] = results.position[j]; + // Orientation + qt q(results.orientation[0], results.orientation[1], results.orientation[2], + results.orientation[3]); + tmp_c.ligands[0].rigid.orientation = q; + output_type tmp_vina(tmp_c, results.e); + // torsion + for (int j = 0; j < results.lig_torsion_size; j++) + tmp_vina.c.ligands[0].torsions.push_back(results.lig_torsion[j]); + // coords + for (int j = 0; j < MediumConfig::MAX_NUM_OF_ATOMS_; j++) { + vec v_tmp(results.coords[j][0], results.coords[j][1], results.coords[j][2]); + if (v_tmp[0] * v_tmp[1] * v_tmp[2] != 0) tmp_vina.coords.push_back(v_tmp); + } + results_vina.push_back(tmp_vina); + } + return results_vina; +} +template<> +std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t_ results_ptr[], + int thread) const { + // DEBUG_PRINTF("entering cuda_to_vina\n"); + std::vector results_vina; + for (int i = 0; i < thread; ++i) { + output_type_cuda_t_ results = results_ptr[i]; + conf tmp_c; + tmp_c.ligands.resize(1); + // Position + for (int j = 0; j < 3; j++) tmp_c.ligands[0].rigid.position[j] = results.position[j]; + // Orientation + qt q(results.orientation[0], results.orientation[1], results.orientation[2], + results.orientation[3]); + tmp_c.ligands[0].rigid.orientation = q; + output_type tmp_vina(tmp_c, results.e); + // torsion + for (int j = 0; j < results.lig_torsion_size; j++) + tmp_vina.c.ligands[0].torsions.push_back(results.lig_torsion[j]); + // coords + for (int j = 0; j < LargeConfig::MAX_NUM_OF_ATOMS_; j++) { + vec v_tmp(results.coords[j][0], results.coords[j][1], results.coords[j][2]); + if (v_tmp[0] * v_tmp[1] * v_tmp[2] != 0) tmp_vina.coords.push_back(v_tmp); + } + results_vina.push_back(tmp_vina); + } + return results_vina; +} +template<> +std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t_ results_ptr[], + int thread) const { + // DEBUG_PRINTF("entering cuda_to_vina\n"); + std::vector results_vina; + for (int i = 0; i < thread; ++i) { + output_type_cuda_t_ results = results_ptr[i]; + conf tmp_c; + tmp_c.ligands.resize(1); + // Position + for (int j = 0; j < 3; j++) tmp_c.ligands[0].rigid.position[j] = results.position[j]; + // Orientation + qt q(results.orientation[0], results.orientation[1], results.orientation[2], + results.orientation[3]); + tmp_c.ligands[0].rigid.orientation = q; + output_type tmp_vina(tmp_c, results.e); + // torsion + for (int j = 0; j < results.lig_torsion_size; j++) + tmp_vina.c.ligands[0].torsions.push_back(results.lig_torsion[j]); + // coords + for (int j = 0; j < ExtraLargeConfig::MAX_NUM_OF_ATOMS_; j++) { + vec v_tmp(results.coords[j][0], results.coords[j][1], results.coords[j][2]); + if (v_tmp[0] * v_tmp[1] * v_tmp[2] != 0) tmp_vina.coords.push_back(v_tmp); + } + results_vina.push_back(tmp_vina); + } + return results_vina; +} __host__ void monte_carlo::operator()( std::vector &m_gpu, std::vector &out_gpu, std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, @@ -1651,7 +1734,7 @@ __host__ void monte_carlo_template::operator()(model &m, output_container &out, } template __host__ void monte_carlo_template::do_docking(){ - printf("Config:%ld",Config::MAX_NUM_OF_LIG_TORSION_); + DEBUG_PRINTF("Config:%ld",Config::MAX_NUM_OF_LIG_TORSION_); } template <> __host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, @@ -1668,7 +1751,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & const int quasi_newton_par_max_steps = local_steps; // no need to decrease step /* Allocate CPU memory and define new data structure */ - printf("Allocating CPU memory\n"); // debug + DEBUG_PRINTF("Allocating CPU memory\n"); // debug m_cuda_t_ *m_cuda; checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); @@ -1684,15 +1767,15 @@ __host__ void monte_carlo_template::do_docking(std::vector & /* End CPU allocation */ /* Allocate GPU memory */ - printf("Allocating GPU memory\n"); + DEBUG_PRINTF("Allocating GPU memory\n"); size_t m_cuda_size = sizeof(m_cuda_t_); - printf("m_cuda_size=%lu\n", m_cuda_size); + DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); size_t ig_cuda_size = sizeof(ig_cuda_t_); - printf("ig_cuda_size=%lu\n", ig_cuda_size); - printf("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); size_t p_cuda_size_gpu = sizeof(p_cuda_t_); - printf("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); // rand_molec_struc_gpu float *rand_molec_struc_gpu; @@ -1701,7 +1784,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & // use cuRand to generate random values on GPU curandStatePhilox4_32_10_t *states; - printf("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); // hunt_cap_gpu @@ -1712,13 +1795,13 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); // Preparing m related data m_cuda_t_ *m_cuda_gpu; - printf("m_cuda_size=%lu", m_cuda_size); + DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); // Preparing p related data p_cuda_t_ *p_cuda_gpu; checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); - printf("p_cuda_gpu=%p\n", p_cuda_gpu); + DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); // Preparing ig related data (cache related data) ig_cuda_t_ *ig_cuda_gpu; @@ -1778,7 +1861,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & for (int l = 0; l < num_of_ligands; ++l) { - printf("num_of_ligands:%d\n",l); + DEBUG_PRINTF("num_of_ligands:%d\n",l); model &m = m_gpu[l]; const precalculate_byatom &p = p_gpu[l]; @@ -1791,13 +1874,13 @@ __host__ void monte_carlo_template::do_docking(std::vector & assert(m.atoms.size() < MAX_NUM_OF_ATOMS); // Preparing ligand data - printf("prepare ligand data\n"); + DEBUG_PRINTF("prepare ligand data\n"); assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! assert(m.ligands.size() <= 1); // Only one ligand supported! if (m.ligands.size() == 0) { // ligand parsing error m_cuda->m_num_movable_atoms = -1; - printf("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); } else { for (int i = 0; i < m.atoms.size(); i++) { @@ -1834,7 +1917,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & m_cuda->ligand.begin = m.ligands[0].begin; // 0 m_cuda->ligand.end = m.ligands[0].end; // 29 ligand &m_ligand = m.ligands[0]; // Only support one ligand - printf("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, SmallConfig::MAX_NUM_OF_ATOMS_); + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, SmallConfig::MAX_NUM_OF_ATOMS_); assert(m_ligand.end < SmallConfig::MAX_NUM_OF_ATOMS_); // Store root node @@ -1856,7 +1939,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & } // Store children nodes (in depth-first order) - printf("store children nodes\n"); + DEBUG_PRINTF("store children nodes\n"); tmp_struct ts; @@ -1866,7 +1949,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & } m_cuda->ligand.rigid.num_children = ts.start_index; // set children map - printf("set children map\n"); + DEBUG_PRINTF("set children map\n"); for (int i = 0; i < SmallConfig::MAX_NUM_OF_RIGID_; i++) for (int j = 0; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { m_cuda->ligand.rigid.children_map[i][j] = false; @@ -1886,12 +1969,12 @@ __host__ void monte_carlo_template::do_docking(std::vector & } m_cuda->m_num_movable_atoms = m.num_movable_atoms(); - printf("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); /* Prepare rand_molec_struc data */ int lig_torsion_size = tmp.c.ligands[0].torsions.size(); - printf("lig_torsion_size=%d\n", lig_torsion_size); + DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); int flex_torsion_size; if (tmp.c.flex.size() != 0) flex_torsion_size = tmp.c.flex[0].torsions.size(); @@ -1936,7 +2019,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & } /* Preparing p related data */ - printf("Preaparing p related data\n"); // debug + DEBUG_PRINTF("Preaparing p related data\n"); // debug // copy pointer instead of data p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; @@ -1953,7 +2036,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & /* Prepare data only concerns rigid receptor */ // Preparing igrid related data - printf("Preparing ig related data\n"); // debug + DEBUG_PRINTF("Preparing ig related data\n"); // debug bool multi_bias = (bias_batch_list.size() == num_of_ligands); if (multi_bias) { @@ -1975,14 +2058,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & // std::cout << "writing bias\n"; // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); ig_cuda_ptr->atu = ig.get_atu(); // atu - printf("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); ig_cuda_ptr->slope = ig.get_slope(); // slope std::vector tmp_grids = ig.get_grids(); int grid_size = tmp_grids.size(); - printf("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); for (int i = 0; i < grid_size; i++) { - // printf("i=%d\n",i); //debug + // DEBUG_PRINTF("i=%d\n",i); //debug for (int j = 0; j < 3; j++) { ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; @@ -2023,14 +2106,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & // std::cout << "writing bias\n"; // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); ig_cuda_ptr->atu = ig.get_atu(); // atu - printf("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); ig_cuda_ptr->slope = ig.get_slope(); // slope std::vector tmp_grids = ig.get_grids(); int grid_size = tmp_grids.size(); - printf("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); for (int i = 0; i < grid_size; i++) { - // printf("i=%d\n",i); //debug + // DEBUG_PRINTF("i=%d\n",i); //debug for (int j = 0; j < 3; j++) { ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; @@ -2065,14 +2148,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & std::cout << "set\n"; } else { ig_cuda_ptr->atu = ig.get_atu(); // atu - printf("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); ig_cuda_ptr->slope = ig.get_slope(); // slope std::vector tmp_grids = ig.get_grids(); int grid_size = tmp_grids.size(); - printf("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); for (int i = 0; i < grid_size; i++) { - // printf("i=%d\n",i); //debug + // DEBUG_PRINTF("i=%d\n",i); //debug for (int j = 0; j < 3; j++) { ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; @@ -2098,7 +2181,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & ig_cuda_ptr->grids[i].m_k = 0; } } - printf("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); } @@ -2108,7 +2191,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); float hunt_test[3]; checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); - printf("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), cudaMemcpyHostToDevice)); @@ -2119,7 +2202,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaEventRecord(start, NULL)); /* Launch kernel */ - printf("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, thread, num_of_ligands); output_type_cuda_t_ *results_aux; @@ -2153,16 +2236,16 @@ __host__ void monte_carlo_template::do_docking(std::vector & sizeof(p_data[i].smooth)); } } - // printf("energies about the first ligand on GPU:\n"); + // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); // for (int i = 0;i < 20; ++i){ - // printf("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ - // printf("(%f, %f, %f) ", + // DEBUG_PRINTF("(%f, %f, %f) ", // p_gpu[0].m_data.m_data[i].smooth[j].first, // p_gpu[0].m_data.m_data[i].smooth[j].second, // p_gpu[0].m_data.m_data[i].fast[j]); // } - // printf("\n"); + // DEBUG_PRINTF("\n"); // } checkCUDA(cudaDeviceSynchronize()); @@ -2172,29 +2255,29 @@ __host__ void monte_carlo_template::do_docking(std::vector & cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - printf("Time spend on GPU is %f ms\n", msecTotal); + DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ - printf("cuda to vina\n"); + DEBUG_PRINTF("cuda to vina\n"); checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), cudaMemcpyDeviceToHost)); std::vector result_vina = cuda_to_vina(results, thread); - printf("result size=%lu\n", result_vina.size()); + DEBUG_PRINTF("result size=%lu\n", result_vina.size()); for (int i = 0; i < thread; ++i) { add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, num_saved_mins); } for (int i = 0; i < num_of_ligands; ++i) { - printf("output poses size = %lu\n", out_gpu[i].size()); + DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); if (out_gpu[i].size() == 0) continue; - printf("output poses energy from gpu ="); - for (int j = 0; j < out_gpu[i].size(); ++j) printf("%f ", out_gpu[i][j].e); - printf("\n"); + DEBUG_PRINTF("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); + DEBUG_PRINTF("\n"); } /* Free memory */ @@ -2218,7 +2301,1708 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaFreeHost(p_data)); checkCUDA(cudaFreeHost(results)); - printf("exit monte_carlo\n"); + DEBUG_PRINTF("exit monte_carlo\n"); + } +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + /* Definitions from vina1.2 */ + DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug + + vec authentic_v(1000, 1000, + 1000); // FIXME? this is here to avoid max_fl/max_fl + + quasi_newton quasi_newton_par; + const int quasi_newton_par_max_steps = local_steps; // no need to decrease step + + /* Allocate CPU memory and define new data structure */ + DEBUG_PRINTF("Allocating CPU memory\n"); // debug + m_cuda_t_ *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); + + output_type_cuda_t_ *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); + + ig_cuda_t_ *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); + + p_cuda_t_cpu_ *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); + + /* End CPU allocation */ + + /* Allocate GPU memory */ + DEBUG_PRINTF("Allocating GPU memory\n"); + size_t m_cuda_size = sizeof(m_cuda_t_); + DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); + size_t ig_cuda_size = sizeof(ig_cuda_t_); + DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + + size_t p_cuda_size_gpu = sizeof(p_cuda_t_); + DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + + // rand_molec_struc_gpu + float *rand_molec_struc_gpu; + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + float epsilon_fl_float = static_cast(epsilon_fl); + + // use cuRand to generate random values on GPU + curandStatePhilox4_32_10_t *states; + DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); + + // hunt_cap_gpu + float *hunt_cap_gpu; + float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), + static_cast(hunt_cap[2])}; + + checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); + // Preparing m related data + m_cuda_t_ *m_cuda_gpu; + DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); + checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); + // Preparing p related data + + p_cuda_t_ *p_cuda_gpu; + checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); + DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); + // Preparing ig related data (cache related data) + ig_cuda_t_ *ig_cuda_gpu; + + float *authentic_v_gpu; + float authentic_v_float[3] + = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), + static_cast(authentic_v[2])}; + + checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); + // Preparing result data + output_type_cuda_t_ *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); + + m_cuda_t_ *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); + + matrix_d_ *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); + + /* End Allocating GPU Memory */ + + assert(num_of_ligands <= MAX_LIGAND_NUM); + assert(thread <= MAX_THREAD); + + struct tmp_struct { + int start_index = 0; + int parent_index = 0; + void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { + start_index++; // start with index 1, index 0 is root node + rigid.parent[start_index] = parent_index; + rigid.atom_range[start_index][0] = child_ptr.node.begin; + rigid.atom_range[start_index][1] = child_ptr.node.end; + for (int i = 0; i < 9; i++) + rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; + rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); + rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); + rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); + rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; + rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; + rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; + rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; + } + if (child_ptr.children.size() == 0) + return; + else { + assert(start_index < MAX_NUM_OF_RIGID); + int parent_index_tmp = start_index; + for (int i = 0; i < child_ptr.children.size(); i++) { + this->parent_index = parent_index_tmp; // Update parent index + this->store_node(child_ptr.children[i], rigid); + } + } + } + }; + + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_of_ligands:%d\n",l); + model &m = m_gpu[l]; + const precalculate_byatom &p = p_gpu[l]; + + /* Prepare m related data */ + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c = m.get_initial_conf(); + + assert(m.atoms.size() < MAX_NUM_OF_ATOMS); + + // Preparing ligand data + DEBUG_PRINTF("prepare ligand data\n"); + assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! + assert(m.ligands.size() <= 1); // Only one ligand supported! + + if (m.ligands.size() == 0) { // ligand parsing error + m_cuda->m_num_movable_atoms = -1; + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + } else { + for (int i = 0; i < m.atoms.size(); i++) { + m_cuda->atoms[i].types[0] + = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) + m_cuda->atoms[i].types[1] = m.atoms[i].ad; + m_cuda->atoms[i].types[2] = m.atoms[i].xs; + m_cuda->atoms[i].types[3] = m.atoms[i].sy; + for (int j = 0; j < 3; j++) { + m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords + } + } + + // To store atoms coords + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; + } + } + + // To store minus forces + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; + } + } + + m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); + for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { + m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; + m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; + m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; + } + m_cuda->ligand.begin = m.ligands[0].begin; // 0 + m_cuda->ligand.end = m.ligands[0].end; // 29 + ligand &m_ligand = m.ligands[0]; // Only support one ligand + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, MediumConfig::MAX_NUM_OF_ATOMS_); + assert(m_ligand.end < MediumConfig::MAX_NUM_OF_ATOMS_); + + // Store root node + m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; + m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; + for (int i = 0; i < 3; i++) + m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; + for (int i = 0; i < 9; i++) + m_cuda->ligand.rigid.orientation_m[0][i] + = m_ligand.node.get_orientation_m().data[i]; + m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); + m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); + m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); + m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + m_cuda->ligand.rigid.axis[0][i] = 0; + m_cuda->ligand.rigid.relative_axis[0][i] = 0; + m_cuda->ligand.rigid.relative_origin[0][i] = 0; + } + + // Store children nodes (in depth-first order) + DEBUG_PRINTF("store children nodes\n"); + + tmp_struct ts; + + for (int i = 0; i < m_ligand.children.size(); i++) { + ts.parent_index = 0; // Start a new branch, whose parent is 0 + ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); + } + m_cuda->ligand.rigid.num_children = ts.start_index; + // set children map + DEBUG_PRINTF("set children map\n"); + for (int i = 0; i < MediumConfig::MAX_NUM_OF_RIGID_; i++) + for (int j = 0; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { + m_cuda->ligand.rigid.children_map[i][j] = false; + m_cuda->ligand.rigid.descendant_map[i][j] = false; + } + + for (int i = MediumConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { + if (i > 0) { + m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; + } + for (int j = i + 1; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { + if (m_cuda->ligand.rigid.descendant_map[i][j]) + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] + = true; + } + } + m_cuda->m_num_movable_atoms = m.num_movable_atoms(); + + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + + /* Prepare rand_molec_struc data */ + int lig_torsion_size = tmp.c.ligands[0].torsions.size(); + DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); + int flex_torsion_size; + if (tmp.c.flex.size() != 0) + flex_torsion_size = tmp.c.flex[0].torsions.size(); + else + flex_torsion_size = 0; + // std::vector uniform_data; + // uniform_data.resize(thread); + + for (int i = 0; i < threads_per_ligand; ++i) { + if (!local_only) { + tmp.c.randomize(corner1, corner2, + generator); // generate a random structure, + // can move to GPU if necessary + } + for (int j = 0; j < 3; j++) + rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; + assert(lig_torsion_size <= MediumConfig::MAX_NUM_OF_LIG_TORSION_); + for (int j = 0; j < lig_torsion_size; j++) + rand_molec_struc_tmp->lig_torsion[j] + = tmp.c.ligands[0].torsions[j]; // Only support one ligand + assert(flex_torsion_size <= MediumConfig::MAX_NUM_OF_FLEX_TORSION_); + for (int j = 0; j < flex_torsion_size; j++) + rand_molec_struc_tmp->flex_torsion[j] + = tmp.c.flex[0].torsions[j]; // Only support one flex + + rand_molec_struc_tmp->orientation[0] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); + rand_molec_struc_tmp->orientation[1] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); + rand_molec_struc_tmp->orientation[2] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); + rand_molec_struc_tmp->orientation[3] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); + + rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; + + float *rand_molec_struc_gpu_tmp + = rand_molec_struc_gpu + + (l * threads_per_ligand + i) * MediumConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); + checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, + MediumConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); + } + + /* Preparing p related data */ + DEBUG_PRINTF("Preaparing p related data\n"); // debug + + // copy pointer instead of data + p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; + p_cuda->factor = p.m_factor; + p_cuda->n = p.m_n; + p_cuda->m_data_size = p.m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), + sizeof(p_m_data_cuda_t_ *), + cudaMemcpyHostToDevice)); // check if fl == float + } + } + + /* Prepare data only concerns rigid receptor */ + + // Preparing igrid related data + DEBUG_PRINTF("Preparing ig related data\n"); // debug + + bool multi_bias = (bias_batch_list.size() == num_of_ligands); + if (multi_bias) { + // multi bias mode + std::cout << "with multi bias "; + + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); + for (int l = 0; l < num_of_ligands; ++l) { + if (ig.get_atu() == atom_type::XS) { + cache ig_tmp(ig.get_gd(), ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, MediumConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + assert(tmp_grids[i].m_data.m_data.size() <= MediumConfig::MAX_NUM_OF_GRID_POINT_); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } else { + ad4cache ig_tmp(ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.set_bias(bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, MediumConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MediumConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MediumConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MediumConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } + + checkCUDA( + cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + std::cout << "set\n"; + } else { + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, MediumConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); + checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + + float mutation_amplitude_float = static_cast(mutation_amplitude); + + checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); + float hunt_test[3]; + checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); + DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), + cudaMemcpyHostToDevice)); + + /* Add timing */ + cudaEvent_t start, stop; + checkCUDA(cudaEventCreate(&start)); + checkCUDA(cudaEventCreate(&stop)); + checkCUDA(cudaEventRecord(start, NULL)); + + /* Launch kernel */ + DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + thread, num_of_ligands); + + output_type_cuda_t_ *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); + change_cuda_t_ *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); + pot_cuda_t_ *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); + + kernel<32,MediumConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, + epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, + results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, + global_steps, num_of_ligands, threads_per_ligand, multi_bias); + + // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu + p_m_data_cuda_t_ *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * MediumConfig::MAX_P_DATA_M_DATA_SIZE_)); + output_type_cuda_t_ *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); + + for (int l = 0; l < num_of_ligands; ++l) { + // copy data to m_data on CPU, then to p_gpu[l] + int pnum = p_gpu[l].m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, + cudaMemcpyDeviceToHost)); + checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda + for (int i = 0; i < pnum; ++i) { + memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); + memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, + sizeof(p_data[i].smooth)); + } + } + // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); + // for (int i = 0;i < 20; ++i){ + // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ + // DEBUG_PRINTF("(%f, %f, %f) ", + // p_gpu[0].m_data.m_data[i].smooth[j].first, + // p_gpu[0].m_data.m_data[i].smooth[j].second, + // p_gpu[0].m_data.m_data[i].fast[j]); + // } + // DEBUG_PRINTF("\n"); + // } + + checkCUDA(cudaDeviceSynchronize()); + /* Timing output */ + + checkCUDA(cudaEventRecord(stop, NULL)); + cudaEventSynchronize(stop); + float msecTotal = 0.0f; + cudaEventElapsedTime(&msecTotal, start, stop); + DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + + /* Convert result data. Can be improved by mapping memory + */ + DEBUG_PRINTF("cuda to vina\n"); + + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), + cudaMemcpyDeviceToHost)); + + std::vector result_vina = cuda_to_vina(results, thread); + + DEBUG_PRINTF("result size=%lu\n", result_vina.size()); + + for (int i = 0; i < thread; ++i) { + add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, + num_saved_mins); + } + for (int i = 0; i < num_of_ligands; ++i) { + DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); + if (out_gpu[i].size() == 0) continue; + DEBUG_PRINTF("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); + DEBUG_PRINTF("\n"); + } + + /* Free memory */ + checkCUDA(cudaFree(m_cuda_gpu)); + checkCUDA(cudaFree(ig_cuda_gpu)); + checkCUDA(cudaFree(p_cuda_gpu)); + checkCUDA(cudaFree(rand_molec_struc_gpu)); + checkCUDA(cudaFree(hunt_cap_gpu)); + checkCUDA(cudaFree(authentic_v_gpu)); + checkCUDA(cudaFree(results_gpu)); + checkCUDA(cudaFree(change_aux)); + checkCUDA(cudaFree(results_aux)); + checkCUDA(cudaFree(pot_aux)); + checkCUDA(cudaFree(states)); + checkCUDA(cudaFree(h_cuda_global)); + checkCUDA(cudaFree(m_cuda_global)); + checkCUDA(cudaFreeHost(m_cuda)); + checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); + checkCUDA(cudaFreeHost(ig_cuda_ptr)); + checkCUDA(cudaFreeHost(p_cuda)); + checkCUDA(cudaFreeHost(p_data)); + checkCUDA(cudaFreeHost(results)); + + DEBUG_PRINTF("exit monte_carlo\n"); + } +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + /* Definitions from vina1.2 */ + DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug + + vec authentic_v(1000, 1000, + 1000); // FIXME? this is here to avoid max_fl/max_fl + + quasi_newton quasi_newton_par; + const int quasi_newton_par_max_steps = local_steps; // no need to decrease step + + /* Allocate CPU memory and define new data structure */ + DEBUG_PRINTF("Allocating CPU memory\n"); // debug + m_cuda_t_ *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); + + output_type_cuda_t_ *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); + + ig_cuda_t_ *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); + + p_cuda_t_cpu_ *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); + + /* End CPU allocation */ + + /* Allocate GPU memory */ + DEBUG_PRINTF("Allocating GPU memory\n"); + size_t m_cuda_size = sizeof(m_cuda_t_); + DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); + size_t ig_cuda_size = sizeof(ig_cuda_t_); + DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + + size_t p_cuda_size_gpu = sizeof(p_cuda_t_); + DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + + // rand_molec_struc_gpu + float *rand_molec_struc_gpu; + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + float epsilon_fl_float = static_cast(epsilon_fl); + + // use cuRand to generate random values on GPU + curandStatePhilox4_32_10_t *states; + DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); + + // hunt_cap_gpu + float *hunt_cap_gpu; + float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), + static_cast(hunt_cap[2])}; + + checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); + // Preparing m related data + m_cuda_t_ *m_cuda_gpu; + DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); + checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); + // Preparing p related data + + p_cuda_t_ *p_cuda_gpu; + checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); + DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); + // Preparing ig related data (cache related data) + ig_cuda_t_ *ig_cuda_gpu; + + float *authentic_v_gpu; + float authentic_v_float[3] + = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), + static_cast(authentic_v[2])}; + + checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); + // Preparing result data + output_type_cuda_t_ *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); + + m_cuda_t_ *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); + + matrix_d_ *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); + + /* End Allocating GPU Memory */ + + assert(num_of_ligands <= MAX_LIGAND_NUM); + assert(thread <= MAX_THREAD); + + struct tmp_struct { + int start_index = 0; + int parent_index = 0; + void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { + start_index++; // start with index 1, index 0 is root node + rigid.parent[start_index] = parent_index; + rigid.atom_range[start_index][0] = child_ptr.node.begin; + rigid.atom_range[start_index][1] = child_ptr.node.end; + for (int i = 0; i < 9; i++) + rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; + rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); + rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); + rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); + rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; + rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; + rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; + rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; + } + if (child_ptr.children.size() == 0) + return; + else { + assert(start_index < MAX_NUM_OF_RIGID); + int parent_index_tmp = start_index; + for (int i = 0; i < child_ptr.children.size(); i++) { + this->parent_index = parent_index_tmp; // Update parent index + this->store_node(child_ptr.children[i], rigid); + } + } + } + }; + + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_of_ligands:%d\n",l); + model &m = m_gpu[l]; + const precalculate_byatom &p = p_gpu[l]; + + /* Prepare m related data */ + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c = m.get_initial_conf(); + + assert(m.atoms.size() < MAX_NUM_OF_ATOMS); + + // Preparing ligand data + DEBUG_PRINTF("prepare ligand data\n"); + assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! + assert(m.ligands.size() <= 1); // Only one ligand supported! + + if (m.ligands.size() == 0) { // ligand parsing error + m_cuda->m_num_movable_atoms = -1; + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + } else { + for (int i = 0; i < m.atoms.size(); i++) { + m_cuda->atoms[i].types[0] + = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) + m_cuda->atoms[i].types[1] = m.atoms[i].ad; + m_cuda->atoms[i].types[2] = m.atoms[i].xs; + m_cuda->atoms[i].types[3] = m.atoms[i].sy; + for (int j = 0; j < 3; j++) { + m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords + } + } + + // To store atoms coords + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; + } + } + + // To store minus forces + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; + } + } + + m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); + for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { + m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; + m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; + m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; + } + m_cuda->ligand.begin = m.ligands[0].begin; // 0 + m_cuda->ligand.end = m.ligands[0].end; // 29 + ligand &m_ligand = m.ligands[0]; // Only support one ligand + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, LargeConfig::MAX_NUM_OF_ATOMS_); + assert(m_ligand.end < LargeConfig::MAX_NUM_OF_ATOMS_); + + // Store root node + m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; + m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; + for (int i = 0; i < 3; i++) + m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; + for (int i = 0; i < 9; i++) + m_cuda->ligand.rigid.orientation_m[0][i] + = m_ligand.node.get_orientation_m().data[i]; + m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); + m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); + m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); + m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + m_cuda->ligand.rigid.axis[0][i] = 0; + m_cuda->ligand.rigid.relative_axis[0][i] = 0; + m_cuda->ligand.rigid.relative_origin[0][i] = 0; + } + + // Store children nodes (in depth-first order) + DEBUG_PRINTF("store children nodes\n"); + + tmp_struct ts; + + for (int i = 0; i < m_ligand.children.size(); i++) { + ts.parent_index = 0; // Start a new branch, whose parent is 0 + ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); + } + m_cuda->ligand.rigid.num_children = ts.start_index; + // set children map + DEBUG_PRINTF("set children map\n"); + for (int i = 0; i < LargeConfig::MAX_NUM_OF_RIGID_; i++) + for (int j = 0; j < LargeConfig::MAX_NUM_OF_RIGID_; j++) { + m_cuda->ligand.rigid.children_map[i][j] = false; + m_cuda->ligand.rigid.descendant_map[i][j] = false; + } + + for (int i = LargeConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { + if (i > 0) { + m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; + } + for (int j = i + 1; j < LargeConfig::MAX_NUM_OF_RIGID_; j++) { + if (m_cuda->ligand.rigid.descendant_map[i][j]) + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] + = true; + } + } + m_cuda->m_num_movable_atoms = m.num_movable_atoms(); + + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + + /* Prepare rand_molec_struc data */ + int lig_torsion_size = tmp.c.ligands[0].torsions.size(); + DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); + int flex_torsion_size; + if (tmp.c.flex.size() != 0) + flex_torsion_size = tmp.c.flex[0].torsions.size(); + else + flex_torsion_size = 0; + // std::vector uniform_data; + // uniform_data.resize(thread); + + for (int i = 0; i < threads_per_ligand; ++i) { + if (!local_only) { + tmp.c.randomize(corner1, corner2, + generator); // generate a random structure, + // can move to GPU if necessary + } + for (int j = 0; j < 3; j++) + rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; + assert(lig_torsion_size <= LargeConfig::MAX_NUM_OF_LIG_TORSION_); + for (int j = 0; j < lig_torsion_size; j++) + rand_molec_struc_tmp->lig_torsion[j] + = tmp.c.ligands[0].torsions[j]; // Only support one ligand + assert(flex_torsion_size <= LargeConfig::MAX_NUM_OF_FLEX_TORSION_); + for (int j = 0; j < flex_torsion_size; j++) + rand_molec_struc_tmp->flex_torsion[j] + = tmp.c.flex[0].torsions[j]; // Only support one flex + + rand_molec_struc_tmp->orientation[0] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); + rand_molec_struc_tmp->orientation[1] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); + rand_molec_struc_tmp->orientation[2] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); + rand_molec_struc_tmp->orientation[3] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); + + rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; + + float *rand_molec_struc_gpu_tmp + = rand_molec_struc_gpu + + (l * threads_per_ligand + i) * LargeConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); + checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, + LargeConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); + } + + /* Preparing p related data */ + DEBUG_PRINTF("Preaparing p related data\n"); // debug + + // copy pointer instead of data + p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; + p_cuda->factor = p.m_factor; + p_cuda->n = p.m_n; + p_cuda->m_data_size = p.m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), + sizeof(p_m_data_cuda_t_ *), + cudaMemcpyHostToDevice)); // check if fl == float + } + } + + /* Prepare data only concerns rigid receptor */ + + // Preparing igrid related data + DEBUG_PRINTF("Preparing ig related data\n"); // debug + + bool multi_bias = (bias_batch_list.size() == num_of_ligands); + if (multi_bias) { + // multi bias mode + std::cout << "with multi bias "; + + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); + for (int l = 0; l < num_of_ligands; ++l) { + if (ig.get_atu() == atom_type::XS) { + cache ig_tmp(ig.get_gd(), ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, LargeConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + assert(tmp_grids[i].m_data.m_data.size() <= LargeConfig::MAX_NUM_OF_GRID_POINT_); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } else { + ad4cache ig_tmp(ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.set_bias(bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, LargeConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(LargeConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(LargeConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(LargeConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } + + checkCUDA( + cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + std::cout << "set\n"; + } else { + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, LargeConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); + checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + + float mutation_amplitude_float = static_cast(mutation_amplitude); + + checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); + float hunt_test[3]; + checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); + DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), + cudaMemcpyHostToDevice)); + + /* Add timing */ + cudaEvent_t start, stop; + checkCUDA(cudaEventCreate(&start)); + checkCUDA(cudaEventCreate(&stop)); + checkCUDA(cudaEventRecord(start, NULL)); + + /* Launch kernel */ + DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + thread, num_of_ligands); + + output_type_cuda_t_ *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); + change_cuda_t_ *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); + pot_cuda_t_ *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); + + kernel<32,LargeConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, + epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, + results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, + global_steps, num_of_ligands, threads_per_ligand, multi_bias); + + // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu + p_m_data_cuda_t_ *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * LargeConfig::MAX_P_DATA_M_DATA_SIZE_)); + output_type_cuda_t_ *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); + + for (int l = 0; l < num_of_ligands; ++l) { + // copy data to m_data on CPU, then to p_gpu[l] + int pnum = p_gpu[l].m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, + cudaMemcpyDeviceToHost)); + checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda + for (int i = 0; i < pnum; ++i) { + memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); + memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, + sizeof(p_data[i].smooth)); + } + } + // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); + // for (int i = 0;i < 20; ++i){ + // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ + // DEBUG_PRINTF("(%f, %f, %f) ", + // p_gpu[0].m_data.m_data[i].smooth[j].first, + // p_gpu[0].m_data.m_data[i].smooth[j].second, + // p_gpu[0].m_data.m_data[i].fast[j]); + // } + // DEBUG_PRINTF("\n"); + // } + + checkCUDA(cudaDeviceSynchronize()); + /* Timing output */ + + checkCUDA(cudaEventRecord(stop, NULL)); + cudaEventSynchronize(stop); + float msecTotal = 0.0f; + cudaEventElapsedTime(&msecTotal, start, stop); + DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + + /* Convert result data. Can be improved by mapping memory + */ + DEBUG_PRINTF("cuda to vina\n"); + + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), + cudaMemcpyDeviceToHost)); + + std::vector result_vina = cuda_to_vina(results, thread); + + DEBUG_PRINTF("result size=%lu\n", result_vina.size()); + + for (int i = 0; i < thread; ++i) { + add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, + num_saved_mins); + } + for (int i = 0; i < num_of_ligands; ++i) { + DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); + if (out_gpu[i].size() == 0) continue; + DEBUG_PRINTF("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); + DEBUG_PRINTF("\n"); + } + + /* Free memory */ + checkCUDA(cudaFree(m_cuda_gpu)); + checkCUDA(cudaFree(ig_cuda_gpu)); + checkCUDA(cudaFree(p_cuda_gpu)); + checkCUDA(cudaFree(rand_molec_struc_gpu)); + checkCUDA(cudaFree(hunt_cap_gpu)); + checkCUDA(cudaFree(authentic_v_gpu)); + checkCUDA(cudaFree(results_gpu)); + checkCUDA(cudaFree(change_aux)); + checkCUDA(cudaFree(results_aux)); + checkCUDA(cudaFree(pot_aux)); + checkCUDA(cudaFree(states)); + checkCUDA(cudaFree(h_cuda_global)); + checkCUDA(cudaFree(m_cuda_global)); + checkCUDA(cudaFreeHost(m_cuda)); + checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); + checkCUDA(cudaFreeHost(ig_cuda_ptr)); + checkCUDA(cudaFreeHost(p_cuda)); + checkCUDA(cudaFreeHost(p_data)); + checkCUDA(cudaFreeHost(results)); + + DEBUG_PRINTF("exit monte_carlo\n"); + } +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + /* Definitions from vina1.2 */ + DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug + + vec authentic_v(1000, 1000, + 1000); // FIXME? this is here to avoid max_fl/max_fl + + quasi_newton quasi_newton_par; + const int quasi_newton_par_max_steps = local_steps; // no need to decrease step + + /* Allocate CPU memory and define new data structure */ + DEBUG_PRINTF("Allocating CPU memory\n"); // debug + m_cuda_t_ *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); + + output_type_cuda_t_ *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); + + ig_cuda_t_ *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); + + p_cuda_t_cpu_ *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); + + /* End CPU allocation */ + + /* Allocate GPU memory */ + DEBUG_PRINTF("Allocating GPU memory\n"); + size_t m_cuda_size = sizeof(m_cuda_t_); + DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); + size_t ig_cuda_size = sizeof(ig_cuda_t_); + DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + + size_t p_cuda_size_gpu = sizeof(p_cuda_t_); + DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + + // rand_molec_struc_gpu + float *rand_molec_struc_gpu; + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + float epsilon_fl_float = static_cast(epsilon_fl); + + // use cuRand to generate random values on GPU + curandStatePhilox4_32_10_t *states; + DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); + + // hunt_cap_gpu + float *hunt_cap_gpu; + float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), + static_cast(hunt_cap[2])}; + + checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); + // Preparing m related data + m_cuda_t_ *m_cuda_gpu; + DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); + checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); + // Preparing p related data + + p_cuda_t_ *p_cuda_gpu; + checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); + DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); + // Preparing ig related data (cache related data) + ig_cuda_t_ *ig_cuda_gpu; + + float *authentic_v_gpu; + float authentic_v_float[3] + = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), + static_cast(authentic_v[2])}; + + checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); + // Preparing result data + output_type_cuda_t_ *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); + + m_cuda_t_ *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); + + matrix_d_ *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); + + /* End Allocating GPU Memory */ + + assert(num_of_ligands <= MAX_LIGAND_NUM); + assert(thread <= MAX_THREAD); + + struct tmp_struct { + int start_index = 0; + int parent_index = 0; + void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { + start_index++; // start with index 1, index 0 is root node + rigid.parent[start_index] = parent_index; + rigid.atom_range[start_index][0] = child_ptr.node.begin; + rigid.atom_range[start_index][1] = child_ptr.node.end; + for (int i = 0; i < 9; i++) + rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; + rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); + rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); + rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); + rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; + rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; + rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; + rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; + } + if (child_ptr.children.size() == 0) + return; + else { + assert(start_index < MAX_NUM_OF_RIGID); + int parent_index_tmp = start_index; + for (int i = 0; i < child_ptr.children.size(); i++) { + this->parent_index = parent_index_tmp; // Update parent index + this->store_node(child_ptr.children[i], rigid); + } + } + } + }; + + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_of_ligands:%d\n",l); + model &m = m_gpu[l]; + const precalculate_byatom &p = p_gpu[l]; + + /* Prepare m related data */ + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c = m.get_initial_conf(); + + assert(m.atoms.size() < MAX_NUM_OF_ATOMS); + + // Preparing ligand data + DEBUG_PRINTF("prepare ligand data\n"); + assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! + assert(m.ligands.size() <= 1); // Only one ligand supported! + + if (m.ligands.size() == 0) { // ligand parsing error + m_cuda->m_num_movable_atoms = -1; + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + } else { + for (int i = 0; i < m.atoms.size(); i++) { + m_cuda->atoms[i].types[0] + = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) + m_cuda->atoms[i].types[1] = m.atoms[i].ad; + m_cuda->atoms[i].types[2] = m.atoms[i].xs; + m_cuda->atoms[i].types[3] = m.atoms[i].sy; + for (int j = 0; j < 3; j++) { + m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords + } + } + + // To store atoms coords + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; + } + } + + // To store minus forces + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; + } + } + + m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); + for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { + m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; + m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; + m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; + } + m_cuda->ligand.begin = m.ligands[0].begin; // 0 + m_cuda->ligand.end = m.ligands[0].end; // 29 + ligand &m_ligand = m.ligands[0]; // Only support one ligand + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, ExtraLargeConfig::MAX_NUM_OF_ATOMS_); + assert(m_ligand.end < ExtraLargeConfig::MAX_NUM_OF_ATOMS_); + + // Store root node + m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; + m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; + for (int i = 0; i < 3; i++) + m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; + for (int i = 0; i < 9; i++) + m_cuda->ligand.rigid.orientation_m[0][i] + = m_ligand.node.get_orientation_m().data[i]; + m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); + m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); + m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); + m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + m_cuda->ligand.rigid.axis[0][i] = 0; + m_cuda->ligand.rigid.relative_axis[0][i] = 0; + m_cuda->ligand.rigid.relative_origin[0][i] = 0; + } + + // Store children nodes (in depth-first order) + DEBUG_PRINTF("store children nodes\n"); + + tmp_struct ts; + + for (int i = 0; i < m_ligand.children.size(); i++) { + ts.parent_index = 0; // Start a new branch, whose parent is 0 + ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); + } + m_cuda->ligand.rigid.num_children = ts.start_index; + // set children map + DEBUG_PRINTF("set children map\n"); + for (int i = 0; i < ExtraLargeConfig::MAX_NUM_OF_RIGID_; i++) + for (int j = 0; j < ExtraLargeConfig::MAX_NUM_OF_RIGID_; j++) { + m_cuda->ligand.rigid.children_map[i][j] = false; + m_cuda->ligand.rigid.descendant_map[i][j] = false; + } + + for (int i = ExtraLargeConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { + if (i > 0) { + m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; + } + for (int j = i + 1; j < ExtraLargeConfig::MAX_NUM_OF_RIGID_; j++) { + if (m_cuda->ligand.rigid.descendant_map[i][j]) + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] + = true; + } + } + m_cuda->m_num_movable_atoms = m.num_movable_atoms(); + + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + + /* Prepare rand_molec_struc data */ + int lig_torsion_size = tmp.c.ligands[0].torsions.size(); + DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); + int flex_torsion_size; + if (tmp.c.flex.size() != 0) + flex_torsion_size = tmp.c.flex[0].torsions.size(); + else + flex_torsion_size = 0; + // std::vector uniform_data; + // uniform_data.resize(thread); + + for (int i = 0; i < threads_per_ligand; ++i) { + if (!local_only) { + tmp.c.randomize(corner1, corner2, + generator); // generate a random structure, + // can move to GPU if necessary + } + for (int j = 0; j < 3; j++) + rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; + assert(lig_torsion_size <= ExtraLargeConfig::MAX_NUM_OF_LIG_TORSION_); + for (int j = 0; j < lig_torsion_size; j++) + rand_molec_struc_tmp->lig_torsion[j] + = tmp.c.ligands[0].torsions[j]; // Only support one ligand + assert(flex_torsion_size <= ExtraLargeConfig::MAX_NUM_OF_FLEX_TORSION_); + for (int j = 0; j < flex_torsion_size; j++) + rand_molec_struc_tmp->flex_torsion[j] + = tmp.c.flex[0].torsions[j]; // Only support one flex + + rand_molec_struc_tmp->orientation[0] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); + rand_molec_struc_tmp->orientation[1] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); + rand_molec_struc_tmp->orientation[2] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); + rand_molec_struc_tmp->orientation[3] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); + + rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; + + float *rand_molec_struc_gpu_tmp + = rand_molec_struc_gpu + + (l * threads_per_ligand + i) * ExtraLargeConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); + checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, + ExtraLargeConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); + } + + /* Preparing p related data */ + DEBUG_PRINTF("Preaparing p related data\n"); // debug + + // copy pointer instead of data + p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; + p_cuda->factor = p.m_factor; + p_cuda->n = p.m_n; + p_cuda->m_data_size = p.m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), + sizeof(p_m_data_cuda_t_ *), + cudaMemcpyHostToDevice)); // check if fl == float + } + } + + /* Prepare data only concerns rigid receptor */ + + // Preparing igrid related data + DEBUG_PRINTF("Preparing ig related data\n"); // debug + + bool multi_bias = (bias_batch_list.size() == num_of_ligands); + if (multi_bias) { + // multi bias mode + std::cout << "with multi bias "; + + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); + for (int l = 0; l < num_of_ligands; ++l) { + if (ig.get_atu() == atom_type::XS) { + cache ig_tmp(ig.get_gd(), ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, ExtraLargeConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + assert(tmp_grids[i].m_data.m_data.size() <= ExtraLargeConfig::MAX_NUM_OF_GRID_POINT_); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } else { + ad4cache ig_tmp(ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.set_bias(bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, ExtraLargeConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(ExtraLargeConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(ExtraLargeConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(ExtraLargeConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } + + checkCUDA( + cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + std::cout << "set\n"; + } else { + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, ExtraLargeConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); + checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + + float mutation_amplitude_float = static_cast(mutation_amplitude); + + checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); + float hunt_test[3]; + checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); + DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), + cudaMemcpyHostToDevice)); + + /* Add timing */ + cudaEvent_t start, stop; + checkCUDA(cudaEventCreate(&start)); + checkCUDA(cudaEventCreate(&stop)); + checkCUDA(cudaEventRecord(start, NULL)); + + /* Launch kernel */ + DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + thread, num_of_ligands); + + output_type_cuda_t_ *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); + change_cuda_t_ *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); + pot_cuda_t_ *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); + + kernel<32,ExtraLargeConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, + epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, + results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, + global_steps, num_of_ligands, threads_per_ligand, multi_bias); + + // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu + p_m_data_cuda_t_ *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * ExtraLargeConfig::MAX_P_DATA_M_DATA_SIZE_)); + output_type_cuda_t_ *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); + + for (int l = 0; l < num_of_ligands; ++l) { + // copy data to m_data on CPU, then to p_gpu[l] + int pnum = p_gpu[l].m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, + cudaMemcpyDeviceToHost)); + checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda + for (int i = 0; i < pnum; ++i) { + memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); + memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, + sizeof(p_data[i].smooth)); + } + } + // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); + // for (int i = 0;i < 20; ++i){ + // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ + // DEBUG_PRINTF("(%f, %f, %f) ", + // p_gpu[0].m_data.m_data[i].smooth[j].first, + // p_gpu[0].m_data.m_data[i].smooth[j].second, + // p_gpu[0].m_data.m_data[i].fast[j]); + // } + // DEBUG_PRINTF("\n"); + // } + + checkCUDA(cudaDeviceSynchronize()); + /* Timing output */ + + checkCUDA(cudaEventRecord(stop, NULL)); + cudaEventSynchronize(stop); + float msecTotal = 0.0f; + cudaEventElapsedTime(&msecTotal, start, stop); + DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + + /* Convert result data. Can be improved by mapping memory + */ + DEBUG_PRINTF("cuda to vina\n"); + + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), + cudaMemcpyDeviceToHost)); + + std::vector result_vina = cuda_to_vina(results, thread); + + DEBUG_PRINTF("result size=%lu\n", result_vina.size()); + + for (int i = 0; i < thread; ++i) { + add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, + num_saved_mins); + } + for (int i = 0; i < num_of_ligands; ++i) { + DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); + if (out_gpu[i].size() == 0) continue; + DEBUG_PRINTF("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); + DEBUG_PRINTF("\n"); + } + + /* Free memory */ + checkCUDA(cudaFree(m_cuda_gpu)); + checkCUDA(cudaFree(ig_cuda_gpu)); + checkCUDA(cudaFree(p_cuda_gpu)); + checkCUDA(cudaFree(rand_molec_struc_gpu)); + checkCUDA(cudaFree(hunt_cap_gpu)); + checkCUDA(cudaFree(authentic_v_gpu)); + checkCUDA(cudaFree(results_gpu)); + checkCUDA(cudaFree(change_aux)); + checkCUDA(cudaFree(results_aux)); + checkCUDA(cudaFree(pot_aux)); + checkCUDA(cudaFree(states)); + checkCUDA(cudaFree(h_cuda_global)); + checkCUDA(cudaFree(m_cuda_global)); + checkCUDA(cudaFreeHost(m_cuda)); + checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); + checkCUDA(cudaFreeHost(ig_cuda_ptr)); + checkCUDA(cudaFreeHost(p_cuda)); + checkCUDA(cudaFreeHost(p_data)); + checkCUDA(cudaFreeHost(results)); + + DEBUG_PRINTF("exit monte_carlo\n"); } /* Above based on monte-carlo.cpp */ diff --git a/unidock/src/lib/vina.cpp b/unidock/src/lib/vina.cpp index a1507511..e7ac0d1a 100644 --- a/unidock/src/lib/vina.cpp +++ b/unidock/src/lib/vina.cpp @@ -2053,6 +2053,606 @@ void Vina::global_search_gpu_small(const int exhaustiveness, const int n_poses, m_poses_gpu[l] = poses; } } +void Vina::global_search_gpu_medium(const int exhaustiveness, const int n_poses, const double min_rmsd, + const int max_evals, const int max_step, int num_of_ligands, + unsigned long long seed, const int refine_step, + const bool local_only) { + // Vina search (Monte-carlo and local optimization) + // Check if ff, box and ligand were initialized + if (!m_ligand_initialized) { + std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; + exit(EXIT_FAILURE); + } else if (!m_map_initialized) { + std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; + exit(EXIT_FAILURE); + } else if (exhaustiveness < 1) { + std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; + exit(EXIT_FAILURE); + } + + if (exhaustiveness < m_cpu) { + std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; + } + + double e = 0; + double intramolecular_energy = 0; + const vec authentic_v(1000, 1000, 1000); + model best_model; + boost::optional ref; + std::vector poses_gpu; + output_container poses; // temp output_container + std::stringstream sstm; + rng generator(static_cast(m_seed)); + + // Setup Monte-Carlo search + monte_carlo_template mc; + poses_gpu.resize(num_of_ligands, poses); + + // set global_steps with cutoff, maximun for the first version + sz heuristic = 0; + for (int i = 0; i < num_of_ligands; ++i) { + heuristic + = std::max(heuristic, m_model_gpu[i].num_movable_atoms() + + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); + mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); + } + mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME + // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", + // mc.global_steps, max_step, (unsigned)max_step); + if (max_step > 0 && mc.global_steps > (unsigned)max_step) { + mc.global_steps = (unsigned)max_step; + } + // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); + mc.max_evals = max_evals; + mc.min_rmsd = min_rmsd; + mc.num_saved_mins = n_poses; + mc.hunt_cap = vec(10, 10, 10); + mc.threads_per_ligand = exhaustiveness; + mc.num_of_ligands = num_of_ligands; + mc.thread = exhaustiveness * num_of_ligands; + mc.local_only = local_only; + + // Docking search + sstm << "Performing docking (random seed: " << m_seed << ")"; + doing(sstm.str(), m_verbosity, 0); + auto start = std::chrono::system_clock::now(); + + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, + m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } else { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, + m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } + auto end = std::chrono::system_clock::now(); + std::cout << "Kernel running time: " + << std::chrono::duration_cast(end - start).count() << std::endl; + done(m_verbosity, 1); + + // Docking post-processing and rescoring + m_poses_gpu.resize(num_of_ligands); + non_cache m_non_cache_tmp = m_non_cache; + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); + poses = remove_redundant(poses_gpu[l], min_rmsd); + DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); + + if (!poses.empty()) { + DEBUG_PRINTF("energy=%lf\n", poses[0].e); + DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); + // For the Vina scoring function, we take the intramolecular energy from the best pose + // the order must not change because of non-decreasing g (see paper), but we'll re-sort + // in case g is non strictly increasing + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + // Refine poses if no_refine is false and got receptor + if (!m_no_refine & m_receptor_initialized) { + change g(m_model_gpu[l].get_size()); + quasi_newton quasi_newton_par; + const vec authentic_v(1000, 1000, 1000); + int evalcount = 0; + const fl slope = 1e6; + m_non_cache = m_non_cache_tmp; + m_non_cache.slope = slope; + quasi_newton_par.max_steps + = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); + VINA_FOR_IN(i, poses) { + // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); + const fl slope_orig = m_non_cache.slope; + VINA_FOR(p, refine_step) { + m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); + quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], + m_non_cache, poses[i], g, authentic_v, evalcount); + if (m_non_cache.within(m_model_gpu[l])) break; + } + poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); + if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; + m_non_cache.slope = slope; + } + } + poses.sort(); + // probably for bug very negative score + m_model_gpu[l].set(poses[0].c); + + if (m_no_refine || !m_receptor_initialized) + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_grid, authentic_v); + else + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); + } + + for (int i = 0; i < poses.size(); ++i) { + if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; + + m_model_gpu[l].set(poses[i].c); + + // For AD42 intramolecular_energy is equal to 0 + // m_model = m_model_gpu[l]; // Vina::score() will use m_model and + // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; + DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); + std::vector energies = score_gpu(l, intramolecular_energy); + // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); + // Store energy components in current pose + poses[i].e = energies[0]; // specific to each scoring function + poses[i].inter = energies[1] + energies[2]; + poses[i].intra = energies[3] + energies[4] + energies[5]; + poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization + poses[i].conf_independent = energies[6]; // "torsion" + poses[i].unbound = energies[7]; // specific to each scoring function + + if (m_verbosity > 1) { + std::cout << "FINAL ENERGY: \n"; + show_score(energies); + } + } + + // Since pose.e contains the final energy, we have to sort them again + poses.sort(); + + // Now compute RMSD from the best model + // Necessary to do it in two pass for AD4 scoring function + m_model_gpu[l].set(poses[0].c); + best_model = m_model_gpu[l]; + + if (m_verbosity > 0) { + std::cout << '\n'; + std::cout << "mode | affinity | dist from best mode\n"; + std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; + std::cout << "-----+------------+----------+----------\n"; + } + + VINA_FOR_IN(i, poses) { + m_model_gpu[l].set(poses[i].c); + + // Get RMSD between current pose and best_model + const model& r = ref ? ref.get() : best_model; + poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); + poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); + + if (m_verbosity > 0) { + std::cout << std::setw(4) << i + 1 << " " << std::setw(9) + << std::setprecision(4) << poses[i].e; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub + << "\n"; + } + } + + // Clean up by putting back the best pose in model + m_model_gpu[l].set(poses[0].c); + } else { + std::cerr << "WARNING: Could not find any conformations completely within the search " + "space.\n"; + std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " + "those in the flexible side chains.\n"; + std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" + << l << std::endl; + } + // Store results in Vina object + m_poses_gpu[l] = poses; + } +} +void Vina::global_search_gpu_large(const int exhaustiveness, const int n_poses, const double min_rmsd, + const int max_evals, const int max_step, int num_of_ligands, + unsigned long long seed, const int refine_step, + const bool local_only) { + // Vina search (Monte-carlo and local optimization) + // Check if ff, box and ligand were initialized + if (!m_ligand_initialized) { + std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; + exit(EXIT_FAILURE); + } else if (!m_map_initialized) { + std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; + exit(EXIT_FAILURE); + } else if (exhaustiveness < 1) { + std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; + exit(EXIT_FAILURE); + } + + if (exhaustiveness < m_cpu) { + std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; + } + + double e = 0; + double intramolecular_energy = 0; + const vec authentic_v(1000, 1000, 1000); + model best_model; + boost::optional ref; + std::vector poses_gpu; + output_container poses; // temp output_container + std::stringstream sstm; + rng generator(static_cast(m_seed)); + + // Setup Monte-Carlo search + monte_carlo_template mc; + poses_gpu.resize(num_of_ligands, poses); + + // set global_steps with cutoff, maximun for the first version + sz heuristic = 0; + for (int i = 0; i < num_of_ligands; ++i) { + heuristic + = std::max(heuristic, m_model_gpu[i].num_movable_atoms() + + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); + mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); + } + mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME + // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", + // mc.global_steps, max_step, (unsigned)max_step); + if (max_step > 0 && mc.global_steps > (unsigned)max_step) { + mc.global_steps = (unsigned)max_step; + } + // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); + mc.max_evals = max_evals; + mc.min_rmsd = min_rmsd; + mc.num_saved_mins = n_poses; + mc.hunt_cap = vec(10, 10, 10); + mc.threads_per_ligand = exhaustiveness; + mc.num_of_ligands = num_of_ligands; + mc.thread = exhaustiveness * num_of_ligands; + mc.local_only = local_only; + + // Docking search + sstm << "Performing docking (random seed: " << m_seed << ")"; + doing(sstm.str(), m_verbosity, 0); + auto start = std::chrono::system_clock::now(); + + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, + m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } else { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, + m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } + auto end = std::chrono::system_clock::now(); + std::cout << "Kernel running time: " + << std::chrono::duration_cast(end - start).count() << std::endl; + done(m_verbosity, 1); + + // Docking post-processing and rescoring + m_poses_gpu.resize(num_of_ligands); + non_cache m_non_cache_tmp = m_non_cache; + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); + poses = remove_redundant(poses_gpu[l], min_rmsd); + DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); + + if (!poses.empty()) { + DEBUG_PRINTF("energy=%lf\n", poses[0].e); + DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); + // For the Vina scoring function, we take the intramolecular energy from the best pose + // the order must not change because of non-decreasing g (see paper), but we'll re-sort + // in case g is non strictly increasing + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + // Refine poses if no_refine is false and got receptor + if (!m_no_refine & m_receptor_initialized) { + change g(m_model_gpu[l].get_size()); + quasi_newton quasi_newton_par; + const vec authentic_v(1000, 1000, 1000); + int evalcount = 0; + const fl slope = 1e6; + m_non_cache = m_non_cache_tmp; + m_non_cache.slope = slope; + quasi_newton_par.max_steps + = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); + VINA_FOR_IN(i, poses) { + // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); + const fl slope_orig = m_non_cache.slope; + VINA_FOR(p, refine_step) { + m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); + quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], + m_non_cache, poses[i], g, authentic_v, evalcount); + if (m_non_cache.within(m_model_gpu[l])) break; + } + poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); + if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; + m_non_cache.slope = slope; + } + } + poses.sort(); + // probably for bug very negative score + m_model_gpu[l].set(poses[0].c); + + if (m_no_refine || !m_receptor_initialized) + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_grid, authentic_v); + else + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); + } + + for (int i = 0; i < poses.size(); ++i) { + if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; + + m_model_gpu[l].set(poses[i].c); + + // For AD42 intramolecular_energy is equal to 0 + // m_model = m_model_gpu[l]; // Vina::score() will use m_model and + // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; + DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); + std::vector energies = score_gpu(l, intramolecular_energy); + // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); + // Store energy components in current pose + poses[i].e = energies[0]; // specific to each scoring function + poses[i].inter = energies[1] + energies[2]; + poses[i].intra = energies[3] + energies[4] + energies[5]; + poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization + poses[i].conf_independent = energies[6]; // "torsion" + poses[i].unbound = energies[7]; // specific to each scoring function + + if (m_verbosity > 1) { + std::cout << "FINAL ENERGY: \n"; + show_score(energies); + } + } + + // Since pose.e contains the final energy, we have to sort them again + poses.sort(); + + // Now compute RMSD from the best model + // Necessary to do it in two pass for AD4 scoring function + m_model_gpu[l].set(poses[0].c); + best_model = m_model_gpu[l]; + + if (m_verbosity > 0) { + std::cout << '\n'; + std::cout << "mode | affinity | dist from best mode\n"; + std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; + std::cout << "-----+------------+----------+----------\n"; + } + + VINA_FOR_IN(i, poses) { + m_model_gpu[l].set(poses[i].c); + + // Get RMSD between current pose and best_model + const model& r = ref ? ref.get() : best_model; + poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); + poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); + + if (m_verbosity > 0) { + std::cout << std::setw(4) << i + 1 << " " << std::setw(9) + << std::setprecision(4) << poses[i].e; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub + << "\n"; + } + } + + // Clean up by putting back the best pose in model + m_model_gpu[l].set(poses[0].c); + } else { + std::cerr << "WARNING: Could not find any conformations completely within the search " + "space.\n"; + std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " + "those in the flexible side chains.\n"; + std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" + << l << std::endl; + } + // Store results in Vina object + m_poses_gpu[l] = poses; + } +} +void Vina::global_search_gpu_extra_large(const int exhaustiveness, const int n_poses, const double min_rmsd, + const int max_evals, const int max_step, int num_of_ligands, + unsigned long long seed, const int refine_step, + const bool local_only) { + // Vina search (Monte-carlo and local optimization) + // Check if ff, box and ligand were initialized + if (!m_ligand_initialized) { + std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; + exit(EXIT_FAILURE); + } else if (!m_map_initialized) { + std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; + exit(EXIT_FAILURE); + } else if (exhaustiveness < 1) { + std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; + exit(EXIT_FAILURE); + } + + if (exhaustiveness < m_cpu) { + std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; + } + + double e = 0; + double intramolecular_energy = 0; + const vec authentic_v(1000, 1000, 1000); + model best_model; + boost::optional ref; + std::vector poses_gpu; + output_container poses; // temp output_container + std::stringstream sstm; + rng generator(static_cast(m_seed)); + + // Setup Monte-Carlo search + monte_carlo_template mc; + poses_gpu.resize(num_of_ligands, poses); + + // set global_steps with cutoff, maximun for the first version + sz heuristic = 0; + for (int i = 0; i < num_of_ligands; ++i) { + heuristic + = std::max(heuristic, m_model_gpu[i].num_movable_atoms() + + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); + mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); + } + mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME + // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", + // mc.global_steps, max_step, (unsigned)max_step); + if (max_step > 0 && mc.global_steps > (unsigned)max_step) { + mc.global_steps = (unsigned)max_step; + } + // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); + mc.max_evals = max_evals; + mc.min_rmsd = min_rmsd; + mc.num_saved_mins = n_poses; + mc.hunt_cap = vec(10, 10, 10); + mc.threads_per_ligand = exhaustiveness; + mc.num_of_ligands = num_of_ligands; + mc.thread = exhaustiveness * num_of_ligands; + mc.local_only = local_only; + + // Docking search + sstm << "Performing docking (random seed: " << m_seed << ")"; + doing(sstm.str(), m_verbosity, 0); + auto start = std::chrono::system_clock::now(); + + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, + m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } else { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, + m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } + auto end = std::chrono::system_clock::now(); + std::cout << "Kernel running time: " + << std::chrono::duration_cast(end - start).count() << std::endl; + done(m_verbosity, 1); + + // Docking post-processing and rescoring + m_poses_gpu.resize(num_of_ligands); + non_cache m_non_cache_tmp = m_non_cache; + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); + poses = remove_redundant(poses_gpu[l], min_rmsd); + DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); + + if (!poses.empty()) { + DEBUG_PRINTF("energy=%lf\n", poses[0].e); + DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); + // For the Vina scoring function, we take the intramolecular energy from the best pose + // the order must not change because of non-decreasing g (see paper), but we'll re-sort + // in case g is non strictly increasing + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + // Refine poses if no_refine is false and got receptor + if (!m_no_refine & m_receptor_initialized) { + change g(m_model_gpu[l].get_size()); + quasi_newton quasi_newton_par; + const vec authentic_v(1000, 1000, 1000); + int evalcount = 0; + const fl slope = 1e6; + m_non_cache = m_non_cache_tmp; + m_non_cache.slope = slope; + quasi_newton_par.max_steps + = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); + VINA_FOR_IN(i, poses) { + // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); + const fl slope_orig = m_non_cache.slope; + VINA_FOR(p, refine_step) { + m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); + quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], + m_non_cache, poses[i], g, authentic_v, evalcount); + if (m_non_cache.within(m_model_gpu[l])) break; + } + poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); + if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; + m_non_cache.slope = slope; + } + } + poses.sort(); + // probably for bug very negative score + m_model_gpu[l].set(poses[0].c); + + if (m_no_refine || !m_receptor_initialized) + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_grid, authentic_v); + else + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); + } + + for (int i = 0; i < poses.size(); ++i) { + if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; + + m_model_gpu[l].set(poses[i].c); + + // For AD42 intramolecular_energy is equal to 0 + // m_model = m_model_gpu[l]; // Vina::score() will use m_model and + // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; + DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); + std::vector energies = score_gpu(l, intramolecular_energy); + // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); + // Store energy components in current pose + poses[i].e = energies[0]; // specific to each scoring function + poses[i].inter = energies[1] + energies[2]; + poses[i].intra = energies[3] + energies[4] + energies[5]; + poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization + poses[i].conf_independent = energies[6]; // "torsion" + poses[i].unbound = energies[7]; // specific to each scoring function + + if (m_verbosity > 1) { + std::cout << "FINAL ENERGY: \n"; + show_score(energies); + } + } + + // Since pose.e contains the final energy, we have to sort them again + poses.sort(); + + // Now compute RMSD from the best model + // Necessary to do it in two pass for AD4 scoring function + m_model_gpu[l].set(poses[0].c); + best_model = m_model_gpu[l]; + + if (m_verbosity > 0) { + std::cout << '\n'; + std::cout << "mode | affinity | dist from best mode\n"; + std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; + std::cout << "-----+------------+----------+----------\n"; + } + + VINA_FOR_IN(i, poses) { + m_model_gpu[l].set(poses[i].c); + + // Get RMSD between current pose and best_model + const model& r = ref ? ref.get() : best_model; + poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); + poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); + + if (m_verbosity > 0) { + std::cout << std::setw(4) << i + 1 << " " << std::setw(9) + << std::setprecision(4) << poses[i].e; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub + << "\n"; + } + } + + // Clean up by putting back the best pose in model + m_model_gpu[l].set(poses[0].c); + } else { + std::cerr << "WARNING: Could not find any conformations completely within the search " + "space.\n"; + std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " + "those in the flexible side chains.\n"; + std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" + << l << std::endl; + } + // Store results in Vina object + m_poses_gpu[l] = poses; + } +} Vina::~Vina() { // OpenBabel::OBMol m_mol; // model and poses diff --git a/unidock/src/lib/vina.h b/unidock/src/lib/vina.h index 110dc63a..45636bf3 100644 --- a/unidock/src/lib/vina.h +++ b/unidock/src/lib/vina.h @@ -156,6 +156,21 @@ class Vina { const int max_step = 0, int num_of_ligands = 1, unsigned long long seed = 181129, const int refine_step = 5, const bool local_only = false); + void global_search_gpu_medium(const int exhaustiveness = 8, const int n_poses = 20, + const double min_rmsd = 1.0, const int max_evals = 0, + const int max_step = 0, int num_of_ligands = 1, + unsigned long long seed = 181129, const int refine_step = 5, + const bool local_only = false); + void global_search_gpu_large(const int exhaustiveness = 8, const int n_poses = 20, + const double min_rmsd = 1.0, const int max_evals = 0, + const int max_step = 0, int num_of_ligands = 1, + unsigned long long seed = 181129, const int refine_step = 5, + const bool local_only = false); + void global_search_gpu_extra_large(const int exhaustiveness = 8, const int n_poses = 20, + const double min_rmsd = 1.0, const int max_evals = 0, + const int max_step = 0, int num_of_ligands = 1, + unsigned long long seed = 181129, const int refine_step = 5, + const bool local_only = false); std::string get_poses(int how_many = 9, double energy_range = 3.0); diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index 63eca43e..6e7c56fa 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -284,6 +284,77 @@ void template_batch_docking(Vina &v,std::vector &all_ligands,std::v DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, all_atom2_numbers); + std::cout < batch_ligand_names; + for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); + } + processed_ligands += batch_size; + gpu_out_name = {}; + VINA_RANGE(i, 0, batch_ligand_names.size()) { + gpu_out_name.push_back( + default_output(get_filename(batch_ligand_names[i]), out_dir)); + if (v1.multi_bias) { + std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + if (!bias_file_content.is_open()) { + throw file_error(bias_file, true); + } + + // initialize bias object + v1.set_batch_bias(bias_file_content); + bias_file_content.close(); + } + } + v1.set_ligand_from_object_gpu(batch_ligands); + + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + batch_ligand_names.size(), (unsigned long long)seed, + refine_step, local_only); + + + + v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + auto end = std::chrono::system_clock::now(); + std::cout << "Batch " << batch_id << " running time: " + << std::chrono::duration_cast(end - start) + .count() + << "ms" << std::endl; + } + } +template<> +void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, + std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, + float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, + double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, + double energy_range){ + int processed_ligands = 0; + int batch_id = 0 ; + while (processed_ligands < sized_group.size()) { + std::cout << batch_type<< std::endl; + printMaxValues(sized_group); + ++batch_id; + auto start = std::chrono::system_clock::now(); + Vina v1(v); // reuse init'ed maps + int batch_size = 0; + int all_atom2_numbers = 0; // total number of atom^2 in current batch + std::vector batch_ligands; // ligands in current batch + v1.bias_batch_list.clear(); + while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + multi_bias) + < max_memory + && processed_ligands + batch_size < sized_group.size()) { + batch_ligands.emplace_back( + all_ligands[sized_group[processed_ligands + batch_size].index].second); + int next_atom_numbers + = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + int next_atom2_numbers + = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + all_atom2_numbers += next_atom2_numbers; + batch_size++; + } + DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + all_atom2_numbers); + std::cout < batch_ligand_names; for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { @@ -317,6 +388,207 @@ void template_batch_docking(Vina &v,std::vector &all_ligands,std::v << "ms" << std::endl; } } +template<> +void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, + std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, + float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, + double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, + double energy_range){ + int processed_ligands = 0; + int batch_id = 0 ; + while (processed_ligands < sized_group.size()) { + std::cout << batch_type<< std::endl; + printMaxValues(sized_group); + ++batch_id; + auto start = std::chrono::system_clock::now(); + Vina v1(v); // reuse init'ed maps + int batch_size = 0; + int all_atom2_numbers = 0; // total number of atom^2 in current batch + std::vector batch_ligands; // ligands in current batch + v1.bias_batch_list.clear(); + while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + multi_bias) + < max_memory + && processed_ligands + batch_size < sized_group.size()) { + batch_ligands.emplace_back( + all_ligands[sized_group[processed_ligands + batch_size].index].second); + int next_atom_numbers + = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + int next_atom2_numbers + = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + all_atom2_numbers += next_atom2_numbers; + batch_size++; + } + DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + all_atom2_numbers); + + std::cout < batch_ligand_names; + for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); + } + processed_ligands += batch_size; + gpu_out_name = {}; + VINA_RANGE(i, 0, batch_ligand_names.size()) { + gpu_out_name.push_back( + default_output(get_filename(batch_ligand_names[i]), out_dir)); + if (v1.multi_bias) { + std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + if (!bias_file_content.is_open()) { + throw file_error(bias_file, true); + } + + // initialize bias object + v1.set_batch_bias(bias_file_content); + bias_file_content.close(); + } + } + v1.set_ligand_from_object_gpu(batch_ligands); + v1.global_search_gpu_medium(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + batch_ligand_names.size(), (unsigned long long)seed, + refine_step, local_only); + v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + auto end = std::chrono::system_clock::now(); + std::cout << "Batch " << batch_id << " running time: " + << std::chrono::duration_cast(end - start) + .count() + << "ms" << std::endl; + } + } +template<> +void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, + std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, + float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, + double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, + double energy_range){ + int processed_ligands = 0; + int batch_id = 0 ; + while (processed_ligands < sized_group.size()) { + std::cout << batch_type<< std::endl; + printMaxValues(sized_group); + ++batch_id; + auto start = std::chrono::system_clock::now(); + Vina v1(v); // reuse init'ed maps + int batch_size = 0; + int all_atom2_numbers = 0; // total number of atom^2 in current batch + std::vector batch_ligands; // ligands in current batch + v1.bias_batch_list.clear(); + while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + multi_bias) + < max_memory + && processed_ligands + batch_size < sized_group.size()) { + batch_ligands.emplace_back( + all_ligands[sized_group[processed_ligands + batch_size].index].second); + int next_atom_numbers + = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + int next_atom2_numbers + = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + all_atom2_numbers += next_atom2_numbers; + batch_size++; + } + DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + all_atom2_numbers); + + std::cout < batch_ligand_names; + for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); + } + processed_ligands += batch_size; + gpu_out_name = {}; + VINA_RANGE(i, 0, batch_ligand_names.size()) { + gpu_out_name.push_back( + default_output(get_filename(batch_ligand_names[i]), out_dir)); + if (v1.multi_bias) { + std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + if (!bias_file_content.is_open()) { + throw file_error(bias_file, true); + } + + // initialize bias object + v1.set_batch_bias(bias_file_content); + bias_file_content.close(); + } + } + v1.set_ligand_from_object_gpu(batch_ligands); + v1.global_search_gpu_large(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + batch_ligand_names.size(), (unsigned long long)seed, + refine_step, local_only); + v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + auto end = std::chrono::system_clock::now(); + std::cout << "Batch " << batch_id << " running time: " + << std::chrono::duration_cast(end - start) + .count() + << "ms" << std::endl; + } + } +template<> +void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, + std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, + float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, + double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, + double energy_range){ + int processed_ligands = 0; + int batch_id = 0 ; + while (processed_ligands < sized_group.size()) { + std::cout << batch_type<< std::endl; + printMaxValues(sized_group); + ++batch_id; + auto start = std::chrono::system_clock::now(); + Vina v1(v); // reuse init'ed maps + int batch_size = 0; + int all_atom2_numbers = 0; // total number of atom^2 in current batch + std::vector batch_ligands; // ligands in current batch + v1.bias_batch_list.clear(); + while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, + multi_bias) + < max_memory + && processed_ligands + batch_size < sized_group.size()) { + batch_ligands.emplace_back( + all_ligands[sized_group[processed_ligands + batch_size].index].second); + int next_atom_numbers + = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; + int next_atom2_numbers + = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 + all_atom2_numbers += next_atom2_numbers; + batch_size++; + } + DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, + all_atom2_numbers); + + std::cout < batch_ligand_names; + for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { + batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); + } + processed_ligands += batch_size; + gpu_out_name = {}; + VINA_RANGE(i, 0, batch_ligand_names.size()) { + gpu_out_name.push_back( + default_output(get_filename(batch_ligand_names[i]), out_dir)); + if (v1.multi_bias) { + std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); + if (!bias_file_content.is_open()) { + throw file_error(bias_file, true); + } + + // initialize bias object + v1.set_batch_bias(bias_file_content); + bias_file_content.close(); + } + } + v1.set_ligand_from_object_gpu(batch_ligands); + v1.global_search_gpu_extra_large(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + batch_ligand_names.size(), (unsigned long long)seed, + refine_step, local_only); + v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); + auto end = std::chrono::system_clock::now(); + std::cout << "Batch " << batch_id << " running time: " + << std::chrono::duration_cast(end - start) + .count() + << "ms" << std::endl; + } + } int main(int argc, char* argv[]) { using namespace boost::program_options; const std::string git_version = VERSION; @@ -1054,13 +1326,13 @@ bug reporting, license agreements, and more information. \n"; template_batch_docking(v,all_ligands,smallGroup,"Small",exhaustiveness, multi_bias,max_memory, receptor_atom_numbers, out_dir,bias_file, num_modes, min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); - template_batch_docking(v,all_ligands,mediumGroup,"Medium",exhaustiveness, multi_bias,max_memory, + template_batch_docking(v,all_ligands,mediumGroup,"Medium",exhaustiveness, multi_bias,max_memory, receptor_atom_numbers, out_dir,bias_file, num_modes, min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); - template_batch_docking(v,all_ligands,largeGroup,"Large",exhaustiveness, multi_bias,max_memory, + template_batch_docking(v,all_ligands,largeGroup,"Large",exhaustiveness, multi_bias,max_memory, receptor_atom_numbers, out_dir,bias_file, num_modes, min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); - template_batch_docking(v,all_ligands,extraLargeGroup,"Extra Large",exhaustiveness, multi_bias,max_memory, + template_batch_docking(v,all_ligands,extraLargeGroup,"Extra Large",exhaustiveness, multi_bias,max_memory, receptor_atom_numbers, out_dir,bias_file, num_modes, min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); From 13e9d98f3912848601a6ef048951e0a29d3a0990 Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 18 Dec 2023 11:34:43 +0800 Subject: [PATCH 06/47] fix missing template parameter --- unidock/src/cuda/monte_carlo.cu | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 740af9ba..756a7def 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -1779,7 +1779,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & // rand_molec_struc_gpu float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SmallConfig::SIZE_OF_MOLEC_STRUC_)); float epsilon_fl_float = static_cast(epsilon_fl); // use cuRand to generate random values on GPU @@ -2346,7 +2346,7 @@ __host__ void monte_carlo_template::do_docking(std::vector // rand_molec_struc_gpu float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * MediumConfig::SIZE_OF_MOLEC_STRUC_)); float epsilon_fl_float = static_cast(epsilon_fl); // use cuRand to generate random values on GPU @@ -2913,7 +2913,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & // rand_molec_struc_gpu float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SIZE_OF_MOLEC_STRUC)); + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * LargeConfig::SIZE_OF_MOLEC_STRUC_)); float epsilon_fl_float = static_cast(epsilon_fl); // use cuRand to generate random values on GPU From e297f5e9669603eabff9e7472af120d0d2894bcd Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 18 Dec 2023 11:51:20 +0800 Subject: [PATCH 07/47] fix template parameter error --- unidock/src/cuda/monte_carlo.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 756a7def..fa637e9f 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -3480,7 +3480,7 @@ __host__ void monte_carlo_template::do_docking(std::vector(epsilon_fl); // use cuRand to generate random values on GPU From b7a3949a5dc2e92db991d5fca38428c0534d8fc6 Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 18 Dec 2023 12:01:00 +0800 Subject: [PATCH 08/47] adjust ExtraLarge template parameter --- unidock/src/cuda/kernel.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 1684f021..10c3b4c5 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -204,10 +204,10 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct ExtraLargeConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 24; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; -static constexpr size_t MAX_NUM_OF_RIGID_ = 20; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; +static constexpr size_t MAX_NUM_OF_RIGID_ = 16; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 60; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -215,7 +215,7 @@ static constexpr size_t SIZE_OF_CHANGE_STRUC_ = static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = ((6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_) * (6 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) / 2); -static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =2048; +static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =1024; static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) From e399c048c0a3c4ff468a00c7af5a38fe02345480 Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 18 Dec 2023 12:05:44 +0800 Subject: [PATCH 09/47] update Version number to 1.1.0 --- unidock/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unidock/CMakeLists.txt b/unidock/CMakeLists.txt index d51eaaae..6e2f8af8 100644 --- a/unidock/CMakeLists.txt +++ b/unidock/CMakeLists.txt @@ -1,7 +1,7 @@ cmake_minimum_required(VERSION 3.16) project( Uni-Dock - VERSION 0.1.0 + VERSION 1.1.0 DESCRIPTION "GPU-Accelerated Docking with 1000-fold speedup" HOMEPAGE_URL "https://github.com/dptech-corp/Uni-Dock" LANGUAGES CXX CUDA From 32b33a4340870adcf5fda6fed5b755d75c55e44f Mon Sep 17 00:00:00 2001 From: ysy Date: Wed, 20 Dec 2023 15:47:45 +0800 Subject: [PATCH 10/47] success run template mode docking --- unidock/example/screening_test/2.txt | 14798 ++++++++++++++++ .../example/screening_test/def_ligands2.txt | 1 + unidock/src/cuda/kernel.h | 8 +- unidock/src/cuda/monte_carlo.cu | 799 +- unidock/src/cuda/warp_ops.cuh | 2 +- unidock/src/lib/coords.cpp | 2 +- 6 files changed, 15510 insertions(+), 100 deletions(-) create mode 100644 unidock/example/screening_test/2.txt create mode 100644 unidock/example/screening_test/def_ligands2.txt diff --git a/unidock/example/screening_test/2.txt b/unidock/example/screening_test/2.txt new file mode 100644 index 00000000..4d88e3b8 --- /dev/null +++ b/unidock/example/screening_test/2.txt @@ -0,0 +1,14798 @@ +Uni-Dock v0.1.0 +Total ligands: 5798 +Available Memory = 7114MiB Total Memory = 8187MiB +all_ligands.size():5798 +max_num_atoms47 +max_num_torsions:16 +max_num_rigids:7 +max_num_lig_pairs:801 +Small Group: +Max num_atoms: 34 +Max num_torsions: 6 +Max num_rigids: 4 +Max num_lig_pairs: 226 +Group size: 1449 +Medium Group: +Max num_atoms: 35 +Max num_torsions: 8 +Max num_rigids: 5 +Max num_lig_pairs: 309 +Group size: 1449 +Large Group: +Max num_atoms: 39 +Max num_torsions: 10 +Max num_rigids: 6 +Max num_lig_pairs: 386 +Group size: 1449 +Extra Large Group: +Max num_atoms: 47 +Max num_torsions: 16 +Max num_rigids: 7 +Max num_lig_pairs: 801 +Group size: 1451 +Small +Max num_atoms: 34 +Max num_torsions: 6 +Max num_rigids: 4 +Max num_lig_pairs: 226 +Group size: 1449 +Small Batch 1 size: 575 +Allocating CPU memory +Allocating GPU memory +m_cuda_size=7244 +ig_cuda_size=69634456 +p_cuda_size_cpu=1111412416 +p_cuda_size_gpu=24 +random states size=4710400 +m_cuda_size=7244p_cuda_gpu=0x705600200 +num_of_ligands:0 +prepare ligand data +m_ligand.end=14, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=0 +Preaparing p related data +num_of_ligands:1 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=0 +Preaparing p related data +num_of_ligands:2 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:3 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:4 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:5 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:6 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:7 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:8 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:9 +prepare ligand data +m_ligand.end=14, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:10 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:11 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:12 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:13 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:14 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:15 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:16 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:17 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:18 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:19 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:20 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:21 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:22 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:23 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:24 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:25 +prepare ligand data +m_ligand.end=14, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:26 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:27 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:28 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:29 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:30 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:31 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:32 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:33 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:34 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:35 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:36 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:37 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:38 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:39 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:40 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:41 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:42 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:43 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:44 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:45 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:46 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:47 +prepare ligand data +m_ligand.end=15, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:48 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:49 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:50 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:51 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:52 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:53 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:54 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:55 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:56 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:57 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:58 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:59 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:60 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:61 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:62 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:63 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:64 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:65 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:66 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:67 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:68 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:69 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:70 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:71 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:72 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:73 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:74 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:75 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:76 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:77 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:78 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:79 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:80 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:81 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:82 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:83 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:84 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:85 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:86 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:87 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:88 +prepare ligand data +m_ligand.end=15, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:89 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:90 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:91 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:92 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:93 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:94 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:95 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:96 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:97 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:98 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:99 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:100 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:101 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:102 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:103 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:104 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:105 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:106 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:107 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:108 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:109 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:110 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:111 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:112 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:113 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:114 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:115 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:116 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:117 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:118 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:119 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:120 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:121 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:122 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:123 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:124 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:125 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:126 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:127 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:128 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:129 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:130 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:131 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:132 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:133 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:134 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:135 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:136 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:137 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:138 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:139 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:140 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:141 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:142 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:143 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:144 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:145 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:146 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:147 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:148 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:149 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:150 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:151 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:152 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:153 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:154 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:155 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:156 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:157 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:158 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:159 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:160 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=1 +Preaparing p related data +num_of_ligands:161 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:162 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:163 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:164 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:165 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:166 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:167 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:168 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:169 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:170 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:171 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:172 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:173 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:174 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:175 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:176 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:177 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:178 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:179 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:180 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:181 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:182 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:183 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:184 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:185 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:186 +prepare ligand data +m_ligand.end=15, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:187 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:188 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:189 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:190 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:191 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:192 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:193 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:194 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:195 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:196 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:197 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:198 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:199 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:200 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:201 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:202 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:203 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:204 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:205 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:206 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:207 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:208 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:209 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:210 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:211 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:212 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:213 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:214 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:215 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:216 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:217 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:218 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:219 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:220 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:221 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:222 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:223 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:224 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:225 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:226 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:227 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:228 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:229 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:230 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:231 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:232 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:233 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:234 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:235 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:236 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:237 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:238 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:239 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:240 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:241 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:242 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:243 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:244 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:245 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:246 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:247 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:248 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:249 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:250 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:251 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:252 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:253 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:254 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:255 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:256 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:257 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:258 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:259 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:260 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:261 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:262 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:263 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:264 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:265 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:266 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:267 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:268 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:269 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:270 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:271 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:272 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:273 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:274 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:275 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:276 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:277 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:278 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:279 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:280 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:281 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:282 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:283 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:284 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:285 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:286 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:287 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:288 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:289 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:290 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:291 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:292 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:293 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:294 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:295 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:296 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:297 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:298 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:299 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:300 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:301 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:302 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:303 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:304 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:305 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:306 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:307 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:308 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:309 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:310 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:311 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:312 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:313 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:314 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:315 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:316 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:317 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:318 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:319 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:320 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:321 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:322 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:323 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:324 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:325 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:326 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:327 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:328 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:329 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:330 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:331 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:332 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:333 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:334 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:335 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:336 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:337 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:338 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:339 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:340 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:341 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:342 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:343 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:344 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:345 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:346 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:347 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:348 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:349 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:350 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:351 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:352 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:353 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:354 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:355 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:356 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:357 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:358 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:359 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:360 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:361 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:362 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:363 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:364 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:365 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:366 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:367 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:368 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:369 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:370 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:371 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:372 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:373 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:374 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:375 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:376 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:377 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:378 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:379 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:380 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:381 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:382 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:383 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:384 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:385 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:386 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:387 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:388 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:389 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:390 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:391 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:392 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:393 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:394 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:395 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:396 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:397 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:398 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:399 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:400 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:401 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:402 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:403 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:404 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:405 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:406 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:407 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:408 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:409 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:410 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:411 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:412 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:413 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:414 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:415 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:416 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:417 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:418 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:419 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:420 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:421 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:422 +prepare ligand data +m_ligand.end=15, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:423 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:424 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:425 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:426 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:427 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:428 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:429 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:430 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:431 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:432 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:433 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:434 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:435 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:436 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:437 +prepare ligand data +m_ligand.end=15, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:438 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:439 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:440 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:441 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:442 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:443 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:444 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:445 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:446 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:447 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:448 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:449 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:450 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:451 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:452 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:453 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:454 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:455 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:456 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:457 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:458 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:459 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:460 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:461 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:462 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:463 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:464 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:465 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:466 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:467 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:468 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:469 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:470 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:471 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:472 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:473 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:474 +prepare ligand data +m_ligand.end=16, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:475 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:476 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:477 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:478 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:479 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:480 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:481 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:482 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:483 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:484 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:485 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:486 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:487 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:488 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:489 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:490 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:491 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:492 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:493 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:494 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:495 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:496 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:497 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:498 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:499 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:500 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:501 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:502 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:503 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:504 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:505 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:506 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:507 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:508 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:509 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:510 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:511 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:512 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:513 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:514 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:515 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:516 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:517 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:518 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:519 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:520 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:521 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:522 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:523 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:524 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:525 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:526 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:527 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:528 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:529 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:530 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:531 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:532 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:533 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:534 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:535 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:536 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:537 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:538 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:539 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:540 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:541 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:542 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:543 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:544 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:545 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:546 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:547 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:548 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:549 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:550 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:551 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:552 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:553 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:554 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:555 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:556 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:557 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:558 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:559 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:560 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:561 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:562 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:563 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:564 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:565 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:566 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:567 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:568 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:569 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:570 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:571 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:572 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:573 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:574 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +Preparing ig related data +ig_cuda_ptr->atu=2 +ig.size()=32, GRIDS_SIZE=34, should be 33 +memcpy ig_cuda, ig_cuda_size=69634456 +hunt_test[1]=10.000000, hunt_cap_float[1]=10.000000 +launch kernel, global_steps=20, thread=73600, num_of_ligands=575 +Time spend on GPU is 10834.110352 ms +cuda to vina +result size=73600 +WARNING: in add_to_output_container, adding the 3th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 3th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 4th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 7th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=14, out[0].coords.size()=15 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=24, out[0].coords.size()=23 +WARNING: in add_to_output_container, adding the 4th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 6th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +output poses size = 9 +output poses energy from gpu =-5.977698 -5.735526 -5.723881 -5.722973 -5.580359 -5.551315 -5.509489 -5.489018 -5.383540 +output poses size = 9 +output poses energy from gpu =-7.641061 -7.541809 -7.423229 -7.312848 -7.149028 -7.114583 -7.009377 -6.992276 -6.938010 +output poses size = 9 +output poses energy from gpu =-6.877340 -6.445056 -6.397082 -6.240072 -6.189326 -6.053237 -6.026553 -5.989434 -5.953408 +output poses size = 9 +output poses energy from gpu =-6.523006 -6.119003 -6.117085 -6.079452 -6.032655 -5.984818 -5.730143 -5.690908 -5.631643 +output poses size = 9 +output poses energy from gpu =-6.574728 -6.477204 -6.460010 -6.425489 -6.421585 -6.417429 -6.408943 -6.359864 -6.320626 +output poses size = 9 +output poses energy from gpu =-7.005975 -6.981749 -6.779616 -6.525896 -6.514772 -6.487276 -6.463029 -6.340115 -6.289232 +output poses size = 9 +output poses energy from gpu =-7.757899 -7.017692 -6.990833 -6.982858 -6.915069 -6.769510 -6.713512 -6.551752 -6.458979 +output poses size = 9 +output poses energy from gpu =-7.231123 -7.027739 -6.833013 -6.826970 -6.788132 -6.787958 -6.744109 -6.692427 -6.683040 +output poses size = 9 +output poses energy from gpu =-7.166506 -7.019322 -6.769634 -6.757530 -6.738878 -6.700388 -6.617244 -6.525361 -6.450780 +output poses size = 9 +output poses energy from gpu =-5.622702 -5.620646 -5.506452 -5.487620 -5.457942 -5.407294 -5.396382 -5.276013 -5.193654 +output poses size = 9 +output poses energy from gpu =-7.250412 -6.845702 -6.788445 -6.665194 -6.628412 -6.476567 -6.438908 -6.399959 -6.373510 +output poses size = 9 +output poses energy from gpu =-7.050144 -6.961817 -6.894189 -6.825013 -6.347844 -6.236400 -6.199029 -5.985184 -5.864457 +output poses size = 9 +output poses energy from gpu =-8.109007 -7.293388 -7.179115 -7.121728 -7.033932 -6.748276 -6.670915 -6.645390 -6.578160 +output poses size = 9 +output poses energy from gpu =-6.378972 -5.789777 -5.737862 -5.694428 -5.626826 -5.612990 -5.600615 -5.531624 -5.531465 +output poses size = 9 +output poses energy from gpu =-6.970160 -6.958944 -6.905572 -6.653250 -6.497201 -6.459534 -6.292611 -6.285602 -6.266514 +output poses size = 9 +output poses energy from gpu =-6.385889 -6.383258 -6.254747 -5.734961 -5.495263 -5.427277 -5.339933 -5.322062 -5.308961 +output poses size = 9 +output poses energy from gpu =-7.988429 -7.961301 -7.668397 -7.654989 -7.388126 -7.018392 -6.976701 -6.954771 -6.924332 +output poses size = 9 +output poses energy from gpu =-6.728566 -6.557067 -6.480212 -6.453463 -6.412578 -6.382254 -6.339295 -6.252052 -6.231260 +output poses size = 9 +output poses energy from gpu =-5.594931 -5.194689 -4.867013 -4.654827 -4.557519 -4.549535 -4.509645 -4.508118 -4.495436 +output poses size = 9 +output poses energy from gpu =-5.349256 -5.346851 -5.339987 -5.299084 -5.278431 -5.169105 -5.131472 -5.049360 -5.000728 +output poses size = 9 +output poses energy from gpu =-6.567059 -6.365208 -6.184772 -6.146897 -6.098594 -6.079063 -5.997773 -5.986905 -5.970345 +output poses size = 9 +output poses energy from gpu =-6.679875 -6.463060 -6.404536 -6.376149 -6.337918 -6.329690 -6.244401 -6.238212 -6.027207 +output poses size = 9 +output poses energy from gpu =-7.008132 -6.998892 -6.895563 -6.731125 -6.545082 -6.536840 -6.535776 -6.534181 -6.508254 +output poses size = 9 +output poses energy from gpu =-6.289264 -6.152958 -6.086469 -6.063287 -6.061975 -6.037843 -5.996106 -5.940726 -5.927396 +output poses size = 9 +output poses energy from gpu =-6.998152 -6.868669 -6.843601 -6.633415 -6.613883 -6.426131 -6.414017 -6.382152 -6.314509 +output poses size = 9 +output poses energy from gpu =-5.880438 -5.783432 -5.729019 -5.533466 -5.335089 -5.283031 -5.243262 -5.240321 -5.113680 +output poses size = 9 +output poses energy from gpu =-7.756027 -7.646420 -7.021106 -6.962780 -6.904592 -6.376929 -6.373697 -6.360778 -6.258060 +output poses size = 9 +output poses energy from gpu =-6.620472 -6.504100 -6.348797 -6.277085 -6.146272 -6.075573 -6.066043 -6.056433 -6.011996 +output poses size = 9 +output poses energy from gpu =-6.360067 -5.830160 -5.817776 -5.701209 -5.697514 -5.635533 -5.559611 -5.530322 -5.460863 +output poses size = 9 +output poses energy from gpu =-7.429338 -6.837660 -6.758435 -6.475028 -6.328083 -6.211240 -6.186087 -6.177774 -6.120091 +output poses size = 9 +output poses energy from gpu =-7.367108 -6.562781 -6.432215 -6.372591 -6.276438 -6.227209 -6.200632 -6.156549 -6.118432 +output poses size = 9 +output poses energy from gpu =-6.890475 -6.493534 -6.221707 -6.200926 -6.117796 -5.981026 -5.902632 -5.799577 -5.756571 +output poses size = 9 +output poses energy from gpu =-6.459668 -6.402661 -6.288072 -6.230428 -6.180913 -6.154121 -6.085812 -6.004217 -5.928109 +output poses size = 9 +output poses energy from gpu =-7.186391 -6.999621 -6.500014 -6.379209 -6.342927 -6.340996 -6.332043 -6.304321 -6.266214 +output poses size = 9 +output poses energy from gpu =-6.969227 -6.742245 -6.640697 -6.514199 -6.495018 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+output poses energy from gpu =-7.520657 -7.506198 -7.398467 -7.296155 -7.250115 -7.216915 -7.201674 -7.159798 -7.070975 +output poses size = 9 +output poses energy from gpu =-7.868873 -7.408093 -7.395886 -7.226151 -7.097349 -6.988782 -6.959126 -6.941454 -6.910674 +output poses size = 9 +output poses energy from gpu =-9.179325 -9.007750 -8.527137 -8.280270 -8.095445 -8.034481 -7.982879 -7.854883 -7.748627 +output poses size = 9 +output poses energy from gpu =-7.565069 -7.353868 -7.203049 -7.167407 -6.991808 -6.951080 -6.925776 -6.914848 -6.896535 +output poses size = 9 +output poses energy from gpu =-7.638700 -7.514645 -7.240930 -7.165051 -7.149508 -7.140184 -7.097305 -6.982980 -6.967806 +output poses size = 9 +output poses energy from gpu =-7.623199 -7.373272 -7.292225 -7.262877 -7.195010 -7.152614 -7.086327 -7.022327 -6.985922 +output poses size = 9 +output poses energy from gpu =-8.036332 -7.751489 -7.460071 -7.200024 -7.186738 -7.149918 -7.059908 -6.994116 -6.919579 +output poses size = 9 +output poses energy from gpu =-7.184112 -7.035391 -6.813102 -6.629755 -6.506816 -6.447109 -6.375093 -6.291046 -6.272827 +output poses size = 9 +output poses energy from gpu =-7.728029 -7.503306 -7.213650 -7.002989 -6.912512 -6.895422 -6.793850 -6.788213 -6.774210 +output poses size = 9 +output poses energy from gpu =-9.213294 -9.207443 -9.175414 -8.880180 -8.607522 -8.522421 -8.344853 -8.197667 -8.129490 +output poses size = 9 +output poses energy from gpu =-7.031032 -6.497120 -6.336303 -6.322270 -6.317797 -6.198117 -6.088675 -6.024016 -6.021509 +output poses size = 9 +output poses energy from gpu =-8.468986 -8.385368 -7.867205 -7.618886 -7.548835 -7.529378 -7.505159 -7.491441 -7.427008 +output poses size = 9 +output poses energy from gpu =-8.686962 -8.410897 -8.354285 -8.239974 -8.091121 -8.023517 -7.786933 -7.574481 -7.572912 +output poses size = 9 +output poses energy from gpu =-7.406500 -7.387719 -7.280506 -7.163539 -7.024325 -6.805699 -6.771735 -6.762345 -6.652077 +output poses size = 9 +output poses energy from gpu =-7.694268 -7.324990 -7.201200 -7.073831 -7.006067 -6.908523 -6.834361 -6.821868 -6.784929 +output poses size = 9 +output poses energy from gpu =-7.229747 -7.149679 -7.023934 -7.001572 -6.949632 -6.881290 -6.714232 -6.695914 -6.660327 +output poses size = 9 +output poses energy from gpu =-8.074196 -7.771817 -7.606020 -7.327055 -7.325458 -7.275042 -7.158085 -7.049714 -7.017331 +output poses size = 9 +output poses energy from gpu =-8.542097 -8.371320 -8.181662 -7.935528 -7.889698 -7.824128 -7.751599 -7.690244 -7.521264 +output poses size = 9 +output poses energy from gpu =-7.802606 -7.711329 -7.678205 -7.591013 -7.590235 -7.426700 -7.340622 -7.313132 -7.296642 +output poses size = 9 +output poses energy from gpu =-6.790880 -6.469252 -6.274103 -6.078984 -6.033908 -5.902084 -5.816294 -5.791387 -5.450472 +output poses size = 9 +output poses energy from gpu =-7.374104 -7.219156 -7.161950 -7.146842 -7.078412 -7.076338 -7.037047 -6.962471 -6.930091 +output poses size = 9 +output poses energy from gpu =-8.898811 -8.441021 -8.389376 -8.288490 -8.264170 -8.250011 -8.180639 -8.145666 -7.771560 +output poses size = 9 +output poses energy from gpu =-8.570310 -8.000994 -7.967677 -7.592527 -7.500449 -7.467131 -7.417250 -7.416311 -7.352315 +output poses size = 9 +output poses energy from gpu =-8.992518 -8.880349 -8.706370 -8.312181 -8.168009 -8.036913 -7.922766 -7.853333 -7.758773 +output poses size = 9 +output poses energy from gpu =-7.089037 -6.568962 -6.511163 -6.467691 -6.376427 -6.214692 -6.163603 -6.055765 -6.029033 +output poses size = 9 +output poses energy from gpu =-6.600296 -6.357962 -6.300543 -6.209694 -6.208545 -6.152958 -6.037488 -5.960039 -5.955504 +output poses size = 9 +output poses energy from gpu =-8.348145 -8.135924 -8.070747 -8.006509 -7.936936 -7.921452 -7.907236 -7.871965 -7.755108 +output poses size = 9 +output poses energy from gpu =-8.416830 -8.414480 -8.365032 -8.357354 -7.835414 -7.588218 -7.383537 -7.341929 -7.272406 +output poses size = 9 +output poses energy from gpu =-8.740023 -8.122504 -8.086859 -8.068400 -8.042809 -8.007804 -7.967944 -7.805000 -7.784515 +output poses size = 9 +output poses energy from gpu =-8.383434 -7.844877 -7.486484 -7.125834 -7.036688 -7.006309 -6.971582 -6.947680 -6.937353 +output poses size = 9 +output poses energy from gpu =-7.925816 -7.586567 -7.194385 -7.116462 -7.114589 -7.103744 -7.103271 -6.982337 -6.853741 +output poses size = 9 +output poses energy from gpu =-9.185108 -8.829025 -8.345835 -8.224465 -8.174147 -8.128782 -8.073021 -7.923416 -7.886776 +output poses size = 9 +output poses energy from gpu =-7.908620 -7.591301 -7.233111 -7.175935 -7.172799 -7.134996 -7.119514 -7.100428 -7.063784 +output poses size = 9 +output poses energy from gpu =-8.012260 -7.993453 -7.574225 -7.565251 -7.487086 -7.328905 -7.325817 -7.294379 -7.242785 +output poses size = 9 +output poses energy from gpu =-8.438017 -8.118450 -8.061417 -8.058159 -7.980731 -7.949432 -7.935931 -7.793674 -7.792304 +output poses size = 9 +output poses energy from gpu =-8.409166 -8.088266 -7.786688 -7.786414 -7.622508 -7.515250 -7.445932 -7.341186 -7.327921 +output poses size = 9 +output poses energy from gpu =-8.779100 -8.612219 -8.508186 -8.485619 -8.406342 -8.391085 -8.344666 -8.297016 -8.243073 +output poses size = 9 +output poses energy from gpu =-8.798838 -8.110835 -7.977163 -7.779727 -7.687262 -7.674191 -7.546508 -7.519803 -7.519721 +output poses size = 9 +output poses energy from gpu =-7.146356 -6.983358 -6.934466 -6.926455 -6.806611 -6.724004 -6.623502 -6.599987 -6.598483 +output poses size = 9 +output poses energy from gpu =-7.907004 -7.754127 -7.734151 -7.596731 -7.373054 -7.176611 -7.055109 -7.016221 -6.870660 +output poses size = 9 +output poses energy from gpu =-7.329268 -7.027767 -6.938151 -6.850952 -6.818880 -6.796660 -6.679049 -6.590738 -6.435719 +output poses size = 9 +output poses energy from gpu =-6.870668 -6.867973 -6.782572 -6.763365 -6.614057 -6.599959 -6.536366 -6.523523 -6.477319 +output poses size = 9 +output poses energy from gpu =-9.132322 -9.018715 -8.904893 -8.626150 -8.612591 -8.466140 -8.112957 -8.087990 -7.920155 +output poses size = 9 +output poses energy from gpu =-8.594910 -8.540335 -8.226598 -8.124080 -8.006782 -7.951659 -7.909780 -7.844888 -7.676027 +output poses size = 9 +output poses energy from gpu =-7.933814 -7.780049 -7.610753 -7.568044 -7.361829 -7.215478 -7.199459 -7.179459 -7.003890 +output poses size = 9 +output poses energy from gpu =-7.889021 -7.883081 -7.653240 -7.584100 -7.535968 -7.515397 -7.425443 -7.395731 -7.333051 +output poses size = 9 +output poses energy from gpu =-7.883229 -7.602545 -7.525158 -7.359730 -7.225073 -7.159883 -7.124039 -7.123662 -7.089905 +output poses size = 9 +output poses energy from gpu =-7.491973 -7.359821 -7.343176 -7.267090 -7.267072 -7.203035 -7.088437 -7.070146 -7.068149 +output poses size = 9 +output poses energy from gpu =-6.423037 -6.180482 -6.124733 -6.080095 -5.887109 -5.872673 -5.807378 -5.703093 -5.670320 +output poses size = 9 +output poses energy from gpu =-6.410543 -6.262679 -6.188731 -6.056967 -5.993362 -5.908427 -5.889422 -5.732253 -5.572102 +output poses size = 9 +output poses energy from gpu =-8.172270 -7.617174 -7.208796 -7.085119 -7.029395 -6.967027 -6.931886 -6.869337 -6.832849 +output poses size = 9 +output poses energy from gpu =-7.278279 -6.979239 -6.643678 -6.501041 -6.439295 -6.208503 -6.166358 -5.988697 -5.768713 +output poses size = 9 +output poses energy from gpu =-8.347601 -8.152482 -7.866168 -7.814660 -7.501106 -7.467380 -7.360155 -7.352509 -7.152963 +output poses size = 9 +output poses energy from gpu =-7.705282 -7.688725 -7.540697 -7.317147 -7.309894 -7.205622 -7.164007 -7.143642 -7.097284 +output poses size = 9 +output poses energy from gpu =-7.199587 -7.131537 -6.922164 -6.841744 -6.840557 -6.739196 -6.692088 -6.643737 -6.640309 +output poses size = 9 +output poses energy from gpu =-7.326810 -7.242000 -7.223920 -7.131295 -7.080730 -7.010233 -6.958016 -6.912494 -6.853646 +output poses size = 9 +output poses energy from gpu =-8.988237 -8.155834 -7.618917 -7.346346 -7.281022 -7.228671 -7.223500 -7.202324 -7.081810 +output poses size = 9 +output poses energy from gpu =-7.414791 -7.187967 -7.007792 -6.714684 -6.705598 -6.679529 -6.662086 -6.529881 -6.514642 +output poses size = 9 +output poses energy from gpu =-6.941772 -6.831411 -6.828415 -6.802284 -6.536562 -6.471682 -6.255553 -6.233877 -6.225600 +output poses size = 9 +output poses energy from gpu =-7.495052 -7.164254 -6.924027 -6.912571 -6.866723 -6.864121 -6.860615 -6.846590 -6.731861 +output poses size = 9 +output poses energy from gpu =-7.452951 -7.380766 -6.935382 -6.894884 -6.759380 -6.720009 -6.711342 -6.678933 -6.652551 +output poses size = 9 +output poses energy from gpu =-8.893922 -8.717522 -8.561504 -8.407084 -8.403383 -8.352268 -8.343077 -8.217445 -8.212246 +output poses size = 9 +output poses energy from gpu =-6.882415 -6.243719 -6.238210 -6.161708 -5.989623 -5.984192 -5.882430 -5.800198 -5.795283 +output poses size = 9 +output poses energy from gpu =-7.965853 -7.810187 -7.372616 -7.031857 -6.953169 -6.748391 -6.688187 -6.669742 -6.647007 +output poses size = 9 +output poses energy from gpu =-8.192609 -8.130145 -8.113415 -7.934083 -7.910800 -7.873345 -7.707702 -7.677476 -7.611051 +output poses size = 9 +output poses energy from gpu =-8.640158 -7.859905 -7.750131 -7.564259 -7.477458 -7.220354 -7.216836 -7.200391 -7.171613 +output poses size = 9 +output poses energy from gpu =-9.182846 -8.468330 -8.284937 -8.052414 -8.018259 -7.775051 -7.587377 -7.548590 -7.519238 +output poses size = 9 +output poses energy from gpu =-8.169695 -8.092822 -8.036520 -7.952427 -7.817301 -7.813313 -7.490979 -7.346517 -7.320593 +output poses size = 9 +output poses energy from gpu =-8.286556 -7.346588 -7.308795 -7.140106 -7.111406 -7.065493 -6.906596 -6.812942 -6.726842 +output poses size = 9 +output poses energy from gpu =-8.842852 -8.646688 -8.312170 -8.177574 -7.749002 -7.579010 -7.537337 -7.082589 -7.027530 +output poses size = 9 +output poses energy from gpu =-7.747903 -7.556049 -7.545173 -7.475301 -7.454179 -7.446498 -7.436842 -7.435752 -7.387006 +output poses size = 9 +output poses energy from gpu =-5.934616 -5.815840 -5.763279 -5.679410 -5.504106 -5.461060 -5.452331 -5.264419 -5.169669 +output poses size = 9 +output poses energy from gpu =-8.448153 -8.071660 -7.348065 -7.339984 -7.188427 -7.072450 -7.054199 -7.004955 -6.877199 +output poses size = 9 +output poses energy from gpu =-7.665100 -7.653168 -7.636797 -7.589152 -7.399148 -7.355923 -7.233314 -7.205550 -7.142409 +output poses size = 9 +output poses energy from gpu =-8.721522 -8.620584 -8.600331 -8.335824 -8.269241 -8.043300 -8.037188 -7.941404 -7.798644 +output poses size = 9 +output poses energy from gpu =-8.211622 -8.047044 -7.849397 -7.785491 -7.622810 -7.559786 -7.548225 -7.547602 -7.544610 +output poses size = 9 +output poses energy from gpu =-8.321897 -8.030395 -7.764850 -7.734354 -7.727548 -7.518536 -7.448463 -7.433413 -7.340992 +output poses size = 9 +output poses energy from gpu =-8.720528 -8.452445 -8.451981 -8.400002 -7.707277 -7.603548 -7.592885 -7.515496 -7.445724 +output poses size = 9 +output poses energy from gpu =-7.784614 -7.664560 -7.456795 -7.369091 -7.318006 -7.267164 -7.238665 -7.217714 -6.981071 +output poses size = 9 +output poses energy from gpu =-7.341969 -7.252041 -7.207522 -7.155055 -7.128006 -7.045292 -7.000962 -7.000850 -6.913980 +output poses size = 9 +output poses energy from gpu =-7.613636 -7.351432 -7.350663 -7.305675 -7.237056 -7.139787 -7.122178 -7.018898 -6.985935 +output poses size = 9 +output poses energy from gpu =-7.997350 -7.904774 -7.801531 -7.531766 -7.016170 -6.844745 -6.764972 -6.663231 -6.645291 +output poses size = 9 +output poses energy from gpu =-7.904080 -7.522065 -7.494437 -7.340316 -7.267819 -7.130362 -7.050497 -6.991004 -6.966026 +output poses size = 9 +output poses energy from gpu =-7.270321 -7.099542 -6.981880 -6.823409 -6.797996 -6.656592 -6.648142 -6.617803 -6.433992 +output poses size = 9 +output poses energy from gpu =-8.444818 -8.160231 -8.122041 -7.992676 -7.931864 -7.888079 -7.788320 -7.745597 -7.719479 +output poses size = 9 +output poses energy from gpu =-7.931316 -7.698896 -7.665677 -7.548071 -7.168674 -6.925931 -6.855954 -6.825470 -6.822572 +output poses size = 9 +output poses energy from gpu =-6.940433 -6.836588 -6.630525 -6.565400 -6.465040 -6.383349 -6.379269 -6.358017 -6.302107 +output poses size = 9 +output poses energy from gpu =-6.741924 -6.686134 -6.581856 -6.332531 -6.311694 -6.254864 -6.227067 -6.197965 -6.156671 +output poses size = 9 +output poses energy from gpu =-7.658372 -7.313546 -7.275946 -7.162490 -7.082621 -6.896811 -6.896061 -6.814303 -6.716809 +output poses size = 9 +output poses energy from gpu =-8.625726 -8.375853 -8.279082 -8.030291 -7.875700 -7.874176 -7.759488 -7.738799 -7.726223 +output poses size = 9 +output poses energy from gpu =-7.629968 -6.956655 -6.878828 -6.789852 -6.783521 -6.750075 -6.729484 -6.529272 -6.464837 +output poses size = 9 +output poses energy from gpu =-9.972223 -9.655849 -9.437591 -9.363106 -9.353878 -8.792419 -8.370430 -8.287712 -8.175648 +output poses size = 9 +output poses energy from gpu =-9.076120 -8.995836 -8.906727 -8.888457 -8.754650 -8.691088 -8.600569 -8.585697 -8.573238 +output poses size = 9 +output poses energy from gpu =-9.032877 -9.032158 -8.644718 -8.641017 -8.419035 -8.371839 -8.206562 -8.198416 -8.182217 +output poses size = 9 +output poses energy from gpu =-9.330490 -8.564686 -8.236620 -8.229063 -8.223671 -8.184476 -8.164304 -8.145327 -8.118042 +output poses size = 9 +output poses energy from gpu =-7.575159 -7.246446 -7.013030 -6.653620 -6.588838 -6.509364 -6.289271 -6.230033 -6.164251 +output poses size = 9 +output poses energy from gpu =-9.342025 -8.862402 -8.724934 -8.651821 -8.610254 -8.595009 -8.580610 -8.430285 -8.333463 +exit monte_carlo +Kernel running time: 13 +Batch 1 running time: 19253ms +Small +Max num_atoms: 34 +Max num_torsions: 6 +Max num_rigids: 4 +Max num_lig_pairs: 226 +Group size: 1449 +Small Batch 2 size: 490 +Allocating CPU memory +Allocating GPU memory +m_cuda_size=7244 +ig_cuda_size=69634456 +p_cuda_size_cpu=1111412416 +p_cuda_size_gpu=24 +random states size=4014080 +m_cuda_size=7244p_cuda_gpu=0x705600200 +num_of_ligands:0 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:1 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:2 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:3 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:4 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:5 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:6 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:7 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:8 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:9 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:10 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:11 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:12 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:13 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:14 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:15 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:16 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:17 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:18 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:19 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:20 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:21 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:22 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:23 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:24 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:25 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:26 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:27 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:28 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:29 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:30 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:31 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:32 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:33 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:34 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:35 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:36 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:37 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:38 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:39 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:40 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:41 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:42 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:43 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:44 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:45 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:46 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:47 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:48 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:49 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:50 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:51 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:52 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:53 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:54 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:55 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:56 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:57 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:58 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:59 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:60 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:61 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:62 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:63 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:64 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:65 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:66 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:67 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:68 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:69 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:70 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:71 +prepare ligand data +m_ligand.end=30, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:72 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:73 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:74 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:75 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:76 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:77 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:78 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:79 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:80 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:81 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:82 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:83 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:84 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:85 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:86 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:87 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:88 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:89 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:90 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:91 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:92 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:93 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:94 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:95 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:96 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:97 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:98 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:99 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:100 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:101 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:102 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:103 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:104 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:105 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:106 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:107 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:108 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:109 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:110 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:111 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:112 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:113 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:114 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:115 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:116 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:117 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:118 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:119 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:120 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:121 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:122 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:123 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:124 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:125 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:126 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:127 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:128 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:129 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:130 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:131 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:132 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:133 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:134 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:135 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:136 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:137 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:138 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:139 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:140 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:141 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:142 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:143 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:144 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:145 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:146 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:147 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:148 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:149 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:150 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:151 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:152 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:153 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:154 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:155 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:156 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:157 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:158 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:159 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:160 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:161 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:162 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:163 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:164 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:165 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:166 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:167 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:168 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:169 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:170 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:171 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:172 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:173 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:174 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:175 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:176 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:177 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:178 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:179 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:180 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:181 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:182 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:183 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:184 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:185 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:186 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:187 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:188 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:189 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:190 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:191 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:192 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:193 +prepare ligand data +m_ligand.end=17, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:194 +prepare ligand data +m_ligand.end=31, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:195 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:196 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:197 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:198 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:199 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:200 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:201 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:202 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:203 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:204 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:205 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:206 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:207 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:208 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:209 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:210 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:211 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:212 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:213 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:214 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:215 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:216 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:217 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:218 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:219 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:220 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:221 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:222 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:223 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:224 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:225 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:226 +prepare ligand data +m_ligand.end=31, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:227 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:228 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:229 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:230 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:231 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:232 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:233 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:234 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:235 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:236 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:237 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:238 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:239 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:240 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:241 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:242 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:243 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:244 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:245 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:246 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:247 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:248 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:249 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:250 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:251 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:252 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:253 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:254 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:255 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:256 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:257 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:258 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:259 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:260 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:261 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:262 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:263 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:264 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:265 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:266 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:267 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:268 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:269 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:270 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:271 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:272 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:273 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:274 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:275 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:276 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:277 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:278 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:279 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:280 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:281 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:282 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:283 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:284 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:285 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:286 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:287 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:288 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:289 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:290 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:291 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:292 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:293 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:294 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:295 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:296 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:297 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:298 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:299 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:300 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:301 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:302 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:303 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:304 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:305 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:306 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:307 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:308 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:309 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:310 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:311 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:312 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:313 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:314 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:315 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:316 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:317 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:318 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:319 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:320 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:321 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:322 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:323 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:324 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:325 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:326 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:327 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:328 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:329 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:330 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:331 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:332 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:333 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:334 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:335 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:336 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:337 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:338 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:339 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:340 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:341 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:342 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:343 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:344 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:345 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:346 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:347 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:348 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:349 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:350 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:351 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:352 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:353 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:354 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:355 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:356 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:357 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:358 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:359 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:360 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:361 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:362 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:363 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:364 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:365 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:366 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:367 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:368 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:369 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:370 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:371 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:372 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:373 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:374 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:375 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:376 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:377 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:378 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:379 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:380 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:381 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:382 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:383 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:384 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:385 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:386 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:387 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:388 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:389 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:390 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:391 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:392 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:393 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:394 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:395 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:396 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:397 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:398 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:399 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:400 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:401 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:402 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:403 +prepare ligand data +m_ligand.end=34, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:404 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:405 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:406 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:407 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:408 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:409 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:410 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:411 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:412 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:413 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:414 +prepare ligand data +m_ligand.end=31, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:415 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:416 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:417 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:418 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:419 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:420 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:421 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:422 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:423 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:424 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:425 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:426 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:427 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:428 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:429 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:430 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:431 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:432 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:433 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:434 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:435 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:436 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:437 +prepare ligand data +m_ligand.end=32, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:438 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:439 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:440 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:441 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:442 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:443 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:444 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:445 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:446 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:447 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:448 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:449 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:450 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:451 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:452 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:453 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:454 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:455 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:456 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:457 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:458 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:459 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:460 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:461 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:462 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:463 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:464 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:465 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:466 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:467 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:468 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:469 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:470 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:471 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:472 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:473 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:474 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:475 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:476 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:477 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:478 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:479 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:480 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:481 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:482 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:483 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:484 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:485 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:486 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:487 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:488 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:489 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +Preparing ig related data +ig_cuda_ptr->atu=2 +ig.size()=32, GRIDS_SIZE=34, should be 33 +memcpy ig_cuda, ig_cuda_size=69634456 +hunt_test[1]=10.000000, hunt_cap_float[1]=10.000000 +launch kernel, global_steps=20, thread=62720, num_of_ligands=490 +Time spend on GPU is 9147.545898 ms +cuda to vina +result size=62720 +WARNING: in add_to_output_container, adding the 5th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 5th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=20, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=19, out[0].coords.size()=21 +output poses size = 9 +output poses energy from gpu =-7.999550 -7.574903 -7.550303 -7.271531 -7.270201 -7.237384 -7.215135 -7.154889 -7.115252 +output poses size = 9 +output poses energy from gpu =-7.717223 -7.641026 -7.499781 -7.394585 -7.079236 -7.040678 -7.038412 -7.005699 -6.973410 +output poses size = 9 +output poses energy from gpu =-8.135365 -7.675189 -7.640738 -7.485898 -7.439992 -7.368295 -7.287081 -7.282120 -7.277458 +output poses size = 9 +output poses energy from gpu 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from gpu =-6.717701 -6.705822 -6.667810 -6.664864 -6.627072 -6.420415 -6.388297 -6.383215 -6.342145 +output poses size = 9 +output poses energy from gpu =-8.621642 -8.049660 -7.948133 -7.583073 -7.561576 -7.444476 -7.422670 -7.346645 -7.307625 +output poses size = 9 +output poses energy from gpu =-7.164310 -7.148914 -7.012295 -6.938655 -6.900466 -6.782618 -6.773705 -6.606421 -6.482995 +output poses size = 9 +output poses energy from gpu =-7.842543 -7.612377 -7.603841 -7.481359 -7.445628 -7.244657 -7.230088 -7.035399 -7.009375 +output poses size = 9 +output poses energy from gpu =-8.147862 -7.912132 -7.672081 -7.631766 -7.262431 -7.210717 -7.153057 -7.065631 -7.054321 +output poses size = 9 +output poses energy from gpu =-8.566504 -8.496935 -8.128125 -8.079402 -7.995387 -7.984913 -7.860794 -7.804945 -7.797868 +output poses size = 9 +output poses energy from gpu =-8.528654 -8.358721 -8.077353 -7.965121 -7.945071 -7.869483 -7.822994 -7.769869 -7.568913 +output poses size = 9 +output poses energy from gpu =-8.197435 -7.714928 -7.458704 -7.384019 -7.308810 -7.297831 -7.286786 -7.275468 -7.235080 +output poses size = 9 +output poses energy from gpu =-8.875238 -7.967286 -7.948397 -7.868433 -7.755476 -7.713280 -7.604621 -7.566572 -7.563019 +output poses size = 9 +output poses energy from gpu =-8.649930 -7.900736 -7.492811 -7.378337 -7.372524 -7.335632 -7.331458 -7.250115 -7.216151 +output poses size = 9 +output poses energy from gpu =-8.446726 -8.238032 -8.197527 -7.911630 -7.906486 -7.884746 -7.844455 -7.703544 -7.680135 +output poses size = 9 +output poses energy from gpu =-7.669845 -7.205414 -6.938365 -6.936247 -6.901496 -6.899931 -6.858069 -6.731655 -6.560374 +output poses size = 9 +output poses energy from gpu =-8.025992 -7.922757 -7.699822 -7.414310 -7.196051 -7.137733 -7.136887 -7.135769 -7.123747 +output poses size = 9 +output poses energy from gpu =-8.535212 -8.421605 -8.402649 -8.266150 -8.194193 -8.038663 -7.948914 -7.936051 -7.929262 +output poses size = 9 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-7.750210 +output poses size = 9 +output poses energy from gpu =-8.475288 -8.354221 -8.061988 -7.928621 -7.883751 -7.732287 -7.688056 -7.628778 -7.589818 +output poses size = 9 +output poses energy from gpu =-8.032047 -7.740969 -7.724436 -7.686973 -7.668781 -7.513659 -7.356645 -7.356239 -7.328825 +output poses size = 9 +output poses energy from gpu =-8.462898 -8.227692 -8.196823 -7.966424 -7.836891 -7.803243 -7.743656 -7.698408 -7.688608 +output poses size = 9 +output poses energy from gpu =-8.622238 -8.558452 -8.473427 -8.399998 -8.396525 -8.296349 -8.241796 -8.088789 -8.049826 +output poses size = 9 +output poses energy from gpu =-8.971972 -8.488176 -8.439178 -8.236137 -7.777494 -7.715037 -7.691175 -7.549703 -7.467937 +output poses size = 9 +output poses energy from gpu =-7.925581 -7.748574 -7.614732 -7.535706 -7.372734 -7.368857 -7.105187 -7.009316 -6.946751 +output poses size = 9 +output poses energy from gpu =-7.794973 -7.438856 -7.369152 -7.353719 -7.244325 -7.204707 -7.133333 -7.083302 -7.069966 +output poses size = 9 +output poses energy from gpu =-8.723738 -8.178959 -7.615680 -7.378399 -7.330772 -7.313128 -7.282126 -7.229470 -7.077319 +output poses size = 9 +output poses energy from gpu =-8.581207 -8.344688 -8.249125 -8.242181 -8.207394 -7.915146 -7.901985 -7.881579 -7.832585 +output poses size = 9 +output poses energy from gpu =-8.328783 -8.137537 -8.068758 -8.001987 -7.885477 -7.861695 -7.851369 -7.744008 -7.506142 +output poses size = 9 +output poses energy from gpu =-7.851685 -7.833740 -7.715840 -7.483433 -7.268765 -7.237420 -7.137961 -7.134558 -7.131402 +output poses size = 9 +output poses energy from gpu =-8.283135 -8.198003 -8.179274 -8.123151 -8.107151 -8.107005 -8.061432 -7.850185 -7.807036 +output poses size = 9 +output poses energy from gpu =-8.149912 -8.071827 -8.068445 -7.932905 -7.900946 -7.832730 -7.626907 -7.346287 -7.320021 +output poses size = 9 +output poses energy from gpu =-7.809323 -7.519876 -7.332067 -7.252829 -7.126970 -7.063249 -6.988951 -6.936208 -6.931961 +output poses size = 9 +output poses energy from gpu =-8.211613 -8.158653 -8.119428 -8.106234 -8.010109 -7.815051 -7.812712 -7.700958 -7.693687 +output poses size = 9 +output poses energy from gpu =-8.405859 -8.329189 -7.857497 -7.730756 -7.252664 -7.048820 -7.042179 -6.989176 -6.986906 +output poses size = 9 +output poses energy from gpu =-8.778135 -8.610644 -8.388494 -7.726799 -7.660654 -7.463220 -7.409661 -7.317889 -7.266829 +output poses size = 9 +output poses energy from gpu =-8.871022 -8.261148 -8.038177 -7.792350 -7.775941 -7.728375 -7.556116 -7.360611 -7.274642 +output poses size = 9 +output poses energy from gpu =-8.115052 -7.940201 -7.437857 -7.345233 -7.296031 -7.246243 -7.205715 -7.097060 -7.088575 +output poses size = 9 +output poses energy from gpu =-7.767398 -7.557065 -7.438353 -7.393242 -7.337371 -7.304143 -7.265543 -7.227529 -7.143423 +output poses size = 9 +output poses energy from gpu =-8.518312 -8.449614 -8.374875 -8.373512 -8.251018 -8.133554 -8.093063 -7.913953 -7.758909 +output poses size = 9 +output poses energy from gpu =-7.939539 -7.892285 -7.680563 -7.356915 -7.330037 -7.313185 -7.259761 -7.253870 -7.202380 +output poses size = 9 +output poses energy from gpu =-8.343431 -8.278467 -8.275707 -8.275656 -8.227288 -8.187147 -8.053432 -8.014531 -7.904763 +output poses size = 9 +output poses energy from gpu =-8.100391 -8.065835 -7.999027 -7.885292 -7.621531 -7.591121 -7.550709 -7.545560 -7.456930 +output poses size = 9 +output poses energy from gpu =-9.117609 -8.892330 -8.606670 -8.435522 -8.261152 -8.121972 -7.983835 -7.957832 -7.951424 +output poses size = 9 +output poses energy from gpu =-8.273924 -8.027550 -7.967900 -7.926675 -7.869735 -7.594495 -7.587238 -7.527368 -7.416156 +output poses size = 9 +output poses energy from gpu =-8.538688 -7.655911 -7.528653 -7.192011 -7.191636 -7.079440 -7.044356 -6.958754 -6.943911 +output poses size = 9 +output poses energy from gpu =-8.542335 -8.087154 -8.082785 -7.862113 -7.714460 -7.615549 -7.572453 -7.415209 -7.305791 +output poses size = 9 +output poses energy from gpu =-8.030540 -7.643507 -7.528646 -7.505407 -7.449253 -7.402758 -7.112146 -7.084191 -6.986388 +output poses size = 9 +output poses energy from gpu =-8.678020 -8.590286 -8.503651 -8.416732 -8.399137 -8.119314 -8.053081 -7.967272 -7.960836 +output poses size = 9 +output poses energy from gpu =-8.672085 -8.306957 -8.262584 -8.127543 -8.047373 -7.996280 -7.950866 -7.915298 -7.899394 +output poses size = 9 +output poses energy from gpu =-8.656843 -8.138539 -8.071835 -7.991720 -7.596556 -7.481784 -7.360594 -7.358727 -7.285969 +output poses size = 9 +output poses energy from gpu =-8.430954 -8.232248 -8.189445 -8.178102 -8.115583 -7.897132 -7.882278 -7.873122 -7.821295 +output poses size = 9 +output poses energy from gpu =-9.169962 -8.762682 -8.221063 -8.183146 -8.172964 -8.086443 -8.015783 -7.944963 -7.940822 +output poses size = 9 +output poses energy from gpu =-8.371369 -8.298892 -8.275249 -8.274012 -8.142603 -8.055901 -7.940433 -7.918042 -7.823563 +output poses size = 9 +output poses energy from gpu =-8.584256 -8.462204 -8.054493 -8.049689 -8.045794 -7.917550 -7.757858 -7.663920 -7.599360 +output poses size = 9 +output poses energy from gpu =-7.820074 -7.711124 -7.591280 -7.507487 -7.446940 -7.266061 -7.149966 -7.144471 -6.859178 +output poses size = 9 +output poses energy from gpu =-8.151679 -7.907399 -7.881896 -7.868423 -7.858727 -7.853928 -7.840957 -7.818101 -7.566793 +output poses size = 9 +output poses energy from gpu =-8.886831 -8.677908 -8.307182 -8.053707 -8.052303 -8.000417 -7.774015 -7.705652 -7.665174 +output poses size = 9 +output poses energy from gpu =-8.502830 -8.422436 -8.343841 -7.897869 -7.854657 -7.848613 -7.745776 -7.735914 -7.710453 +output poses size = 9 +output poses energy from gpu =-7.477497 -7.275787 -7.163196 -7.110942 -7.046451 -7.042935 -7.001559 -6.973742 -6.964415 +output poses size = 9 +output poses energy from gpu =-9.202078 -8.729246 -8.705783 -8.667340 -8.486805 -8.383963 -8.180361 -8.046316 -7.948858 +output poses size = 9 +output poses energy from gpu =-9.192900 -9.043585 -8.953158 -8.783964 -8.529948 -8.527554 -8.266733 -8.156860 -8.120342 +output poses size = 9 +output poses energy from gpu =-8.756821 -8.752119 -8.695579 -8.628052 -8.591182 -8.492381 -8.275958 -8.233560 -8.114326 +output poses size = 9 +output poses energy from gpu =-8.002431 -7.939723 -7.584076 -7.426221 -7.422732 -7.247756 -7.179735 -7.152273 -7.125392 +output poses size = 9 +output poses energy from gpu =-9.266085 -8.891219 -8.858675 -8.816271 -8.738166 -8.646070 -8.563754 -8.553873 -8.536995 +output poses size = 9 +output poses energy from gpu =-9.292061 -9.290632 -9.020771 -8.599890 -8.404544 -8.346617 -8.196969 -8.059332 -8.037855 +output poses size = 9 +output poses energy from gpu =-8.128677 -7.737755 -7.270050 -7.092494 -7.057178 -7.039994 -6.906651 -6.590856 -6.567080 +output poses size = 9 +output poses energy from gpu =-9.523038 -9.186892 -8.721916 -8.660842 -8.360174 -8.238756 -8.115585 -8.100701 -7.906074 +output poses size = 9 +output poses energy from gpu =-9.110340 -9.028831 -9.000331 -8.837818 -8.704687 -8.693676 -8.570498 -8.517790 -8.457224 +output poses size = 9 +output poses energy from gpu =-7.952419 -7.804531 -7.623800 -7.573726 -7.565639 -7.519802 -7.512650 -7.478891 -7.368321 +output poses size = 9 +output poses energy from gpu =-7.901771 -7.780343 -7.488297 -7.414366 -7.348361 -7.299271 -7.273143 -7.253299 -7.204420 +output poses size = 9 +output poses energy from gpu =-7.678827 -7.220532 -7.207478 -7.115044 -7.052758 -7.018699 -6.998116 -6.943444 -6.940405 +output poses size = 9 +output poses energy from gpu =-8.141429 -8.029855 -7.974614 -7.937096 -7.857276 -7.843001 -7.710442 -7.698077 -7.677020 +output poses size = 9 +output poses energy from gpu =-9.038553 -8.921787 -8.592672 -8.545101 -8.514238 -8.394317 -8.318160 -8.267729 -8.204238 +output poses size = 9 +output poses energy from gpu =-9.164635 -8.866756 -8.733004 -8.646749 -8.594054 -8.427389 -8.411222 -8.256063 -8.132137 +output poses size = 9 +output poses energy from gpu =-8.416283 -7.456029 -7.374318 -7.347152 -7.200912 -7.153492 -7.077254 -6.972080 -6.913310 +exit monte_carlo +Kernel running time: 11 +Batch 2 running time: 17617ms +Small +Max num_atoms: 34 +Max num_torsions: 6 +Max num_rigids: 4 +Max num_lig_pairs: 226 +Group size: 1449 +Small Batch 3 size: 384 +Allocating CPU memory +Allocating GPU memory +m_cuda_size=7244 +ig_cuda_size=69634456 +p_cuda_size_cpu=1111412416 +p_cuda_size_gpu=24 +random states size=3145728 +m_cuda_size=7244p_cuda_gpu=0x705600200 +num_of_ligands:0 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:1 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:2 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:3 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:4 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:5 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:6 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:7 +prepare ligand data +m_ligand.end=18, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=6 +Preaparing p related data +num_of_ligands:8 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:9 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:10 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:11 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:12 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:13 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:14 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:15 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:16 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:17 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:18 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:19 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:20 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:21 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:22 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:23 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:24 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:25 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:26 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:27 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:28 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:29 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:30 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:31 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:32 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:33 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:34 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:35 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:36 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:37 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:38 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:39 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:40 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:41 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:42 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:43 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:44 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:45 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:46 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:47 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:48 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:49 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:50 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:51 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:52 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:53 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:54 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:55 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:56 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:57 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:58 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:59 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:60 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:61 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:62 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:63 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:64 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:65 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:66 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:67 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:68 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:69 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:70 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:71 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:72 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:73 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:74 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:75 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:76 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:77 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:78 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:79 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:80 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:81 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:82 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:83 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:84 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:85 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:86 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:87 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:88 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:89 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:90 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:91 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:92 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:93 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:94 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:95 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:96 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:97 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:98 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:99 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:100 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:101 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:102 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:103 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:104 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:105 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:106 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:107 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:108 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:109 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:110 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:111 +prepare ligand data +m_ligand.end=31, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:112 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:113 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:114 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:115 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:116 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:117 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:118 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:119 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:120 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:121 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:122 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:123 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:124 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:125 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:126 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:127 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:128 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:129 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:130 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:131 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:132 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:133 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:134 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:135 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:136 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:137 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:138 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:139 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:140 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:141 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:142 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:143 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:144 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:145 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:146 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:147 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:148 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:149 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:150 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:151 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:152 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:153 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:154 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:155 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:156 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:157 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:158 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:159 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:160 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:161 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:162 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:163 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:164 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:165 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:166 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:167 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:168 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:169 +prepare ligand data +m_ligand.end=30, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:170 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:171 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:172 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:173 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:174 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:175 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:176 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:177 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:178 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:179 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:180 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:181 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:182 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:183 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:184 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:185 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:186 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:187 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:188 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:189 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:190 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:191 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:192 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:193 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:194 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:195 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:196 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:197 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:198 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=6 +Preaparing p related data +num_of_ligands:199 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:200 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:201 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:202 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:203 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:204 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:205 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:206 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:207 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:208 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:209 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:210 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:211 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:212 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:213 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=6 +Preaparing p related data +num_of_ligands:214 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:215 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:216 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:217 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:218 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:219 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:220 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:221 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:222 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:223 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:224 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:225 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:226 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:227 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:228 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:229 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:230 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:231 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:232 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:233 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:234 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:235 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:236 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:237 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:238 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:239 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:240 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:241 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:242 +prepare ligand data +m_ligand.end=21, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:243 +prepare ligand data +m_ligand.end=32, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=2 +Preaparing p related data +num_of_ligands:244 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:245 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:246 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:247 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:248 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:249 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:250 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:251 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:252 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:253 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:254 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:255 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:256 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:257 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:258 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:259 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:260 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:261 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:262 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:263 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:264 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:265 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:266 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:267 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:268 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:269 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:270 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:271 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:272 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:273 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:274 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:275 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:276 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:277 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:278 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=6 +Preaparing p related data +num_of_ligands:279 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:280 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:281 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:282 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:283 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:284 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:285 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:286 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:287 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:288 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:289 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:290 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:291 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:292 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:293 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:294 +prepare ligand data +m_ligand.end=24, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:295 +prepare ligand data +m_ligand.end=19, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=6 +Preaparing p related data +num_of_ligands:296 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:297 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:298 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:299 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:300 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:301 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:302 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:303 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:304 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:305 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:306 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:307 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:308 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:309 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:310 +prepare ligand data +m_ligand.end=27, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:311 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:312 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:313 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:314 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:315 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:316 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:317 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:318 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:319 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:320 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:321 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:322 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:323 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:324 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:325 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:326 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:327 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:328 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:329 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:330 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:331 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:332 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:333 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:334 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:335 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:336 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:337 +prepare ligand data +m_ligand.end=30, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:338 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:339 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:340 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:341 +prepare ligand data +m_ligand.end=25, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:342 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:343 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:344 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:345 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:346 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:347 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:348 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:349 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:350 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:351 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:352 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:353 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:354 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:355 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:356 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:357 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:358 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:359 +prepare ligand data +m_ligand.end=20, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=6 +Preaparing p related data +num_of_ligands:360 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:361 +prepare ligand data +m_ligand.end=28, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:362 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:363 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:364 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:365 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:366 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:367 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:368 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:369 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:370 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:371 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:372 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:373 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:374 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:375 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:376 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:377 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:378 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:379 +prepare ligand data +m_ligand.end=23, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:380 +prepare ligand data +m_ligand.end=29, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=3 +Preaparing p related data +num_of_ligands:381 +prepare ligand data +m_ligand.end=22, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=5 +Preaparing p related data +num_of_ligands:382 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +num_of_ligands:383 +prepare ligand data +m_ligand.end=26, MAX_NUM_OF_ATOMS=50 +store children nodes +set children map +copy m_cuda to gpu, size=7244 +lig_torsion_size=4 +Preaparing p related data +Preparing ig related data +ig_cuda_ptr->atu=2 +ig.size()=32, GRIDS_SIZE=34, should be 33 +memcpy ig_cuda, ig_cuda_size=69634456 +hunt_test[1]=10.000000, hunt_cap_float[1]=10.000000 +launch kernel, global_steps=20, thread=49152, num_of_ligands=384 +Time spend on GPU is 8088.316406 ms +cuda to vina +result size=49152 +WARNING: in add_to_output_container, adding the 7th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +WARNING: in add_to_output_container, adding the 9th ligand +t.coords.size()=22, out[0].coords.size()=24 +output poses size = 9 +output poses energy from gpu =-8.169559 -8.047988 -7.912585 -7.875927 -7.433918 -7.419156 -7.327525 -7.247577 -7.205020 +output poses size = 9 +output poses energy from gpu =-6.880653 -6.839841 -6.657003 -6.468594 -6.415591 -6.358568 -6.246241 -6.242181 -6.066087 +output poses size = 9 +output poses energy from gpu =-9.212992 -9.059128 -8.847633 -8.633835 -8.631098 -8.517326 -8.516849 -8.486652 -8.458752 +output poses size = 9 +output poses energy from gpu =-9.163120 -8.924060 -8.551750 -8.384430 -8.365165 -8.300561 -8.297753 -8.278152 -8.250664 +output poses size = 9 +output poses energy from gpu =-8.751329 -8.687359 -8.634060 -8.633471 -8.624526 -8.563480 -8.193596 -8.049371 -7.817247 +output poses size = 9 +output poses energy from gpu =-7.187714 -7.109326 -6.927518 -6.922508 -6.904210 -6.821581 -6.621394 -6.595428 -6.565799 +output poses size = 9 +output poses energy from gpu =-8.547775 -8.478924 -8.053019 -7.970737 -7.886150 -7.879824 -7.802020 -7.781619 -7.744831 +output poses size = 9 +output poses energy from gpu =-6.909948 -6.776293 -6.765192 -6.583560 -6.475591 -6.449135 -6.395939 -6.355134 -6.337772 +output poses size = 9 +output poses energy from gpu =-8.684510 -8.234104 -8.135830 -7.824028 -7.665247 -7.605910 -7.584374 -7.488140 -7.450330 +output poses size = 9 +output poses energy from gpu =-10.280624 -9.528980 -9.460867 -9.181771 -8.897636 -8.737441 -8.662718 -8.643780 -8.641387 +output poses size = 9 +output poses energy from gpu =-7.975482 -7.807476 -7.681699 -7.643532 -7.596517 -7.411437 -7.404898 -7.354289 -7.267310 +output poses size = 9 +output poses energy from gpu =-9.713234 -9.458450 -9.420319 -9.325003 -9.224520 -9.160063 -8.935751 -8.797590 -8.777444 +output poses size = 9 +output poses energy from gpu =-8.797039 -8.754471 -8.627647 -8.555390 -8.062647 -8.010618 -7.755124 -7.721363 -7.667245 +output poses size = 9 +output poses energy from gpu =-8.457275 -8.420685 -8.343830 -8.272966 -8.217118 -7.865084 -7.784089 -7.782399 -7.659660 +output poses size = 9 +output poses energy from gpu =-7.884658 -7.703396 -7.658103 -7.657329 -7.377181 -7.263659 -7.250525 -7.146141 -7.092117 +output poses size = 9 +output poses energy from gpu =-9.842993 -9.263428 -9.230764 -8.833887 -8.730972 -8.621919 -8.307072 -8.252213 -8.224992 +output poses size = 9 +output poses energy from gpu =-8.525257 -7.806213 -7.774149 -7.755178 -7.725916 -7.534952 -7.396419 -7.307771 -7.185609 +output poses size = 9 +output poses energy from gpu =-7.834124 -7.682047 -7.645955 -7.486384 -7.329099 -7.326724 -7.273360 -7.151617 -7.050519 +output poses size = 9 +output poses energy from gpu =-8.126444 -7.947651 -7.846942 -7.729734 -7.725425 -7.717642 -7.694205 -7.486507 -7.479452 +output poses size = 9 +output poses energy from gpu =-7.796708 -7.757565 -7.632681 -7.515042 -7.284973 -7.264242 -7.231927 -7.185898 -7.116991 +output poses size = 9 +output poses energy from gpu =-9.110326 -8.916220 -8.309158 -8.226189 -8.200575 -7.837638 -7.781362 -7.745845 -7.681771 +output poses size = 9 +output poses energy from gpu =-8.606134 -7.921928 -7.814672 -7.688470 -7.624463 -7.449529 -7.294019 -7.271260 -7.255167 +output poses size = 9 +output poses energy from gpu =-8.587131 -8.509546 -8.388514 -8.314514 -8.251369 -8.230060 -8.163252 -7.974010 -7.763951 +output poses size = 9 +output poses energy from gpu =-7.969988 -7.931151 -7.875398 -7.671729 -7.665226 -7.545260 -7.534966 -7.514974 -7.414894 +output poses size = 9 +output poses energy from gpu =-8.920972 -7.945796 -7.940683 -7.918351 -7.854613 -7.818537 -7.803689 -7.700883 -7.609708 +output poses size = 9 +output poses energy from gpu =-8.076632 -8.034706 -8.025900 -8.003813 -7.923283 -7.741927 -7.656838 -7.570780 -7.389510 +output poses size = 9 +output poses energy from gpu =-9.966126 -9.948744 -9.927572 -9.893387 -9.718914 -9.621820 -9.479879 -9.404932 -9.306910 +output poses size = 9 +output poses energy from gpu =-9.526426 -9.185997 -9.175180 -9.078469 -8.788320 -8.577324 -8.510191 -8.467678 -8.441012 +output poses size = 9 +output poses energy from gpu =-7.593067 -7.539094 -7.505179 -7.490769 -7.372089 -7.325112 -7.321814 -7.133235 -7.100804 +output poses size = 9 +output poses energy from gpu =-7.808558 -7.647672 -7.577606 -7.441101 -7.357833 -7.271741 -7.186007 -7.172590 -7.077013 +output poses size = 9 +output poses energy from gpu =-7.772741 -7.618319 -7.313457 -7.231817 -7.208962 -7.146657 -7.037194 -6.889149 -6.769541 +output poses size = 9 +output poses energy from gpu =-8.273066 -7.832650 -7.783538 -7.749592 -7.744411 -7.717062 -7.631446 -7.429346 -7.403248 +output poses size = 9 +output poses energy from gpu =-8.516016 -8.415136 -8.379374 -8.165091 -8.160410 -8.070512 -7.973669 -7.826619 -7.816285 +output poses size = 9 +output poses energy from gpu =-8.316891 -8.242344 -8.107183 -7.938427 -7.851862 -7.843981 -7.840587 -7.811682 -7.786033 +output poses size = 9 +output poses energy from gpu =-5.716856 -5.082877 -5.055711 -5.034254 -4.992187 -4.986358 -4.933845 -4.844891 -4.826972 +output poses size = 9 +output poses energy from gpu =-8.269167 -8.194561 -8.192207 -8.020218 -7.869174 -7.762671 -7.748225 -7.733031 -7.644374 +output poses size = 9 +output poses energy from gpu =-9.669811 -9.405735 -9.251087 -8.748476 -8.508842 -8.322947 -8.306204 -8.304455 -8.199048 +output poses size = 9 +output poses energy from gpu =-8.851953 -8.573642 -8.363754 -8.133373 -8.120010 -8.017903 -7.781687 -7.572190 -7.559845 +output poses size = 9 +output poses energy from gpu =-9.542393 -9.308109 -9.148227 -8.914773 -8.882963 -8.754817 -8.713457 -8.168639 -8.160185 +output poses size = 9 +output poses energy from gpu =-9.320915 -8.798248 -8.580259 -8.548362 -8.333244 -8.229166 -8.086666 -7.952840 -7.666670 +output poses size = 9 +output poses energy from gpu =-8.025158 -7.722127 -7.671856 -7.645381 -7.519884 -7.444208 -7.403151 -7.282729 -7.275938 +output poses size = 9 +output poses energy from gpu =-8.364368 -8.336147 -8.302210 -8.172358 -8.035548 -7.770743 -7.573511 -7.562891 -7.547555 +output poses size = 9 +output poses energy from gpu =-7.591802 -7.458012 -7.096997 -6.906476 -6.897368 -6.890367 -6.879542 -6.847998 -6.683437 +output poses size = 9 +output poses energy from gpu =-8.447506 -8.301785 -8.130319 -7.964382 -7.830811 -7.820107 -7.756258 -7.717206 -7.552376 +output poses size = 9 +output poses energy from gpu =-8.552931 -7.322965 -6.989880 -6.989728 -6.911009 -6.897129 -6.877606 -6.704673 -6.620236 +output poses size = 9 +output poses energy from gpu =-9.501568 -8.445685 -7.978111 -7.885600 -7.798679 -7.773601 -7.713280 -7.694366 -7.680525 +output poses size = 9 +output poses energy from gpu =-8.276907 -8.016916 -7.986840 -7.771175 -7.497622 -7.477333 -7.387559 -7.364814 -7.278825 +output poses size = 9 +output poses energy from gpu =-6.887585 -6.778723 -6.627662 -6.614436 -6.577135 -6.527689 -6.475241 -6.415437 -6.367944 +output poses size = 9 +output poses energy from gpu =-9.115004 -9.033897 -8.851554 -8.464546 -8.372873 -8.353776 -8.250908 -8.207925 -8.199908 +output poses size = 9 +output poses energy from gpu =-8.581347 -8.477936 -8.415829 -8.388632 -8.309165 -8.235941 -8.077394 -8.049058 -7.907440 +output poses size = 9 +output poses energy from gpu =-8.898439 -8.749250 -8.163918 -7.984131 -7.983174 -7.960389 -7.931552 -7.904328 -7.894493 +output poses size = 9 +output poses energy from gpu =-8.828939 -8.304131 -8.240334 -7.961005 -7.938065 -7.934219 -7.756700 -7.659465 -7.628126 +output poses size = 9 +output poses energy from gpu =-9.222033 -9.129247 -9.030396 -8.730737 -8.611865 -8.557995 -8.498976 -8.417320 -8.364554 +output poses size = 9 +output poses energy from gpu =-7.819746 -7.805754 -7.499338 -7.350953 -7.296517 -7.261728 -7.255825 -7.253430 -7.211701 +output poses size = 9 +output poses energy from gpu =-8.435580 -7.993979 -7.988981 -7.901018 -7.773773 -7.734513 -7.702702 -7.695176 -7.689469 +output poses size = 9 +output poses energy from gpu =-7.912963 -7.816064 -7.805584 -7.367547 -7.147194 -6.772446 -6.725213 -6.682113 -6.656852 +output poses size = 9 +output poses energy from gpu =-8.242822 -8.019260 -7.755554 -7.696464 -7.509974 -7.456078 -7.400018 -7.380093 -7.060022 +output poses size = 9 +output poses energy from gpu =-9.180523 -9.029498 -8.806660 -8.743393 -8.637755 -8.590256 -8.569788 -8.553479 -8.496533 +output poses size = 9 +output poses energy from gpu =-8.991256 -8.914813 -8.889361 -8.883058 -8.522156 -8.489506 -8.175577 -8.148261 -8.083079 +output poses size = 9 +output poses energy from gpu =-8.357528 -7.819172 -7.763229 -7.669969 -7.628865 -7.603858 -7.440523 -7.429108 -7.406975 +output poses size = 9 +output poses energy from gpu =-8.833057 -8.623440 -8.496555 -8.423192 -8.418765 -8.266674 -8.260360 -8.239559 -8.203195 +output poses size = 9 +output poses energy from gpu =-8.791516 -8.449639 -8.331976 -8.109177 -8.027811 -7.969037 -7.955555 -7.953650 -7.937549 +output poses size = 9 +output poses energy from gpu =-9.375343 -9.087116 -8.542028 -8.383284 -8.347275 -8.246100 -8.175127 -8.136580 -8.133283 +output poses size = 9 +output poses energy from gpu =-7.652103 -7.622511 -7.578282 -7.505722 -7.308246 -7.242296 -7.196031 -7.127043 -7.113728 +output poses size = 9 +output poses energy from gpu =-9.223309 -8.987741 -8.985615 -8.947666 -8.901785 -8.816087 -8.794581 -8.705918 -8.701145 +output poses size = 9 +output poses energy from gpu =-7.027195 -6.709422 -6.684640 -6.683048 -6.621334 -6.546288 -6.526316 -6.511306 -6.400656 +output poses size = 9 +output poses energy from gpu =-8.902925 -8.562051 -8.192507 -8.154572 -8.152131 -8.143816 -8.137257 -8.082470 -8.001406 +output poses size = 9 +output poses energy from gpu =-9.451780 -9.105370 -9.059725 -8.958410 -8.897053 -8.891865 -8.878317 -8.833012 -8.828236 +output poses size = 9 +output poses energy from gpu =-9.361482 -8.616879 -8.217646 -7.791130 -7.775805 -7.775055 -7.732113 -7.701628 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-7.430120 -7.399097 -7.394182 -6.911646 -6.691428 +output poses size = 9 +output poses energy from gpu =-9.199394 -8.749203 -8.242221 -7.963254 -7.905427 -7.888108 -7.830529 -7.827505 -7.649120 +output poses size = 9 +output poses energy from gpu =-9.346010 -8.995661 -8.791439 -8.702150 -8.395035 -8.377674 -8.153645 -7.886097 -7.718535 +output poses size = 9 +output poses energy from gpu =-9.360717 -9.284980 -8.938589 -8.903633 -8.737007 -8.446535 -8.311430 -8.169979 -8.100022 +output poses size = 9 +output poses energy from gpu =-8.423644 -7.906019 -7.810902 -7.623712 -7.542986 -7.541904 -7.523249 -7.512621 -7.419448 +output poses size = 9 +output poses energy from gpu =-7.520075 -7.389256 -7.351705 -7.294118 -6.971457 -6.855990 -6.830033 -6.735151 -6.606811 +output poses size = 9 +output poses energy from gpu =-8.788972 -8.778263 -8.710545 -8.459143 -8.277634 -8.247438 -8.157804 -8.034477 -7.928361 +output poses size = 9 +output poses energy from gpu =-8.489648 -8.402170 -8.152102 -7.996400 -7.956573 -7.926058 -7.897866 -7.831587 -7.630581 +output poses size = 9 +output poses energy from gpu =-9.371747 -9.211875 -8.543610 -8.416882 -8.111515 -8.074188 -8.065155 -7.976436 -7.760353 +output poses size = 9 +output poses energy from gpu =-8.387695 -8.274605 -8.023207 -7.727930 -7.612041 -7.499682 -7.466872 -7.422339 -7.369352 +output poses size = 9 +output poses energy from gpu =-8.680306 -8.674835 -8.608616 -8.303684 -8.203024 -8.101628 -7.977596 -7.820097 -7.794699 +output poses size = 9 +output poses energy from gpu =-8.861520 -8.451387 -8.240580 -8.150191 -8.054955 -8.041519 -8.026257 -7.887011 -7.881692 +output poses size = 9 +output poses energy from gpu =-8.971718 -8.839872 -8.547590 -8.317910 -8.286864 -8.014702 -7.992490 -7.317127 -7.224728 +output poses size = 9 +output poses energy from gpu =-7.831718 -7.519886 -7.252236 -7.103028 -7.042616 -7.018211 -6.950358 -6.937143 -6.864161 +output poses size = 9 +output poses energy from gpu =-8.979072 -8.662621 -8.628098 -8.547145 -8.332545 -8.162436 -8.086790 -8.058049 -7.965517 +output poses size = 9 +output poses energy from gpu =-9.714201 -9.680685 -9.497534 -9.407753 -9.088598 -8.975954 -8.838934 -8.729864 -8.603382 +output poses size = 9 +output poses energy from gpu =-8.636852 -8.570980 -8.503541 -8.389421 -8.373694 -8.369207 -8.363342 -8.327604 -8.198750 +output poses size = 9 +output poses energy from gpu =-8.350517 -8.268924 -8.075397 -7.992215 -7.964958 -7.944064 -7.804780 -7.761116 -7.629874 +output poses size = 9 +output poses energy from gpu =-8.517662 -8.292718 -8.143324 -8.106012 -7.911510 -7.839810 -7.838746 -7.797420 -7.791729 +output poses size = 9 +output poses energy from gpu =-10.358418 -8.813923 -8.642008 -8.626101 -8.415012 -8.189594 -8.130831 -8.107547 -8.069105 +output poses size = 9 +output poses energy from gpu =-10.050684 -9.867872 -9.241960 -9.024771 -9.019625 -8.890431 -8.815425 -8.674478 -8.652454 +output poses size = 9 +output poses energy from gpu =-8.919366 -8.438570 -8.326079 -8.296991 -8.249214 -8.239100 -8.179352 -8.081429 -7.940732 +output poses size = 9 +output poses energy from gpu =-9.155752 -8.591725 -8.473116 -8.445847 -8.335793 -8.196159 -8.184023 -8.155826 -8.112977 +output poses size = 9 +output poses energy from gpu =-8.591892 -8.401720 -8.127848 -8.121916 -8.080044 -7.997764 -7.952343 -7.924140 -7.917996 +output poses size = 9 +output poses energy from gpu =-7.086039 -7.078431 -7.062751 -6.994704 -6.963772 -6.867483 -6.854084 -6.741162 -6.732784 +output poses size = 9 +output poses energy from gpu =-8.265684 -8.243056 -8.122419 -7.997020 -7.967134 -7.862164 -7.772172 -7.733090 -7.729474 +output poses size = 9 +output poses energy from gpu =-8.313487 -8.019784 -7.699330 -7.658531 -7.650959 -7.476001 -7.456552 -7.451746 -7.382067 +output poses size = 9 +output poses energy from gpu =-9.133568 -9.093412 -8.605454 -8.452714 -8.386718 -8.371643 -8.342395 -8.279190 -8.181207 +output poses size = 9 +output poses energy from gpu =-8.987576 -8.486406 -8.347638 -8.187343 -8.131217 -7.935630 -7.904073 -7.889150 -7.860594 +output poses size = 9 +output poses energy from gpu =-8.707465 -8.670971 -8.577838 -8.447997 -8.412720 -8.290825 -8.249934 -8.190695 -8.180323 +output poses size = 9 +output poses energy from gpu =-8.042276 -7.859076 -7.843296 -7.740107 -7.660425 -7.458648 -7.191154 -7.103700 -7.093968 +output poses size = 9 +output poses energy from gpu =-8.257151 -8.203955 -7.851831 -7.606187 -7.586438 -7.534055 -7.475356 -7.398241 -7.393129 +output poses size = 9 +output poses energy from gpu =-8.294743 -8.087905 -8.035591 -8.007030 -7.992176 -7.771524 -7.637105 -7.509053 -7.494752 +output poses size = 9 +output poses energy from gpu =-8.213478 -8.037945 -7.869840 -7.805577 -7.803811 -7.786269 -7.757584 -7.650376 -7.649295 +output poses size = 9 +output poses energy from gpu =-9.318146 -9.116705 -8.932613 -8.930418 -8.889611 -8.802907 -8.722212 -8.646376 -8.597648 +output poses size = 9 +output poses energy from gpu =-9.602931 -9.488336 -8.710353 -8.054224 -7.922584 -7.870083 -7.784690 -7.754746 -7.721627 +output poses size = 9 +output poses energy from gpu =-8.723740 -8.318360 -8.116707 -8.044925 -7.732852 -7.712055 -7.660143 -7.585001 -7.554667 +output poses size = 9 +output poses energy from gpu =-8.932592 -8.653552 -8.416427 -8.345610 -8.209915 -8.196916 -8.092337 -8.088758 -8.069523 +output poses size = 9 +output poses energy from gpu =-9.072134 -8.363651 -7.837926 -7.539072 -7.364820 -7.315746 -7.308885 -7.288363 -7.162660 +output poses size = 9 +output poses energy from gpu =-8.722672 -8.490657 -8.239184 -8.133371 -8.031633 -7.951509 -7.784184 -7.721148 -7.716571 +output poses size = 9 +output poses energy from gpu =-8.714081 -8.673521 -8.673243 -8.609233 -8.486819 -8.424391 -8.352957 -8.326979 -8.151672 +output poses size = 9 +output poses energy from gpu =-8.493215 -8.368713 -8.073601 -7.930518 -7.800364 -7.715231 -7.688870 -7.505672 -7.489065 +output poses size = 9 +output poses energy from gpu =-9.605968 -9.153618 -8.818001 -8.532597 -8.468456 -8.305067 -8.154978 -8.026732 -8.000927 +output poses size = 9 +output poses energy from gpu =-9.546337 -9.269057 -8.890506 -8.867491 -8.736013 -8.605728 -8.422636 -8.271158 -8.265904 +output poses size = 9 +output poses energy from gpu =-9.571897 -8.721551 -8.720495 -8.669481 -8.551429 -8.535489 -8.473710 -8.338617 -8.307163 +output poses size = 9 +output poses energy from gpu =-8.235636 -8.132053 -7.939342 -7.792551 -7.718097 -7.623067 -7.586597 -7.583992 -7.435020 +output poses size = 9 +output poses energy from gpu =-8.932678 -8.803143 -8.659630 -8.566370 -8.306574 -8.076956 -7.964609 -7.898655 -7.849915 +output poses size = 9 +output poses energy from gpu =-9.404985 -9.031776 -9.008195 -8.989595 -8.683319 -8.678516 -8.587248 -8.532288 -8.504810 +output poses size = 9 +output poses energy from gpu =-9.115414 -8.989947 -8.914156 -8.880110 -8.521729 -8.493181 -8.370013 -8.344095 -8.336083 +output poses size = 9 +output poses energy from gpu =-10.065676 -9.697468 -9.115640 -8.991917 -8.820452 -8.733562 -8.639254 -8.606735 -8.595488 +output poses size = 9 +output poses energy from gpu =-7.820454 -7.093566 -7.052582 -6.783680 -6.666375 -6.644029 -6.523365 -6.434155 -6.422191 +output poses size = 9 +output poses energy from gpu =-9.418879 -9.252810 -8.967484 -8.169241 -8.160757 -8.061506 -8.017634 -7.856471 -7.813220 +output poses size = 9 +output poses energy from gpu =-9.101407 -8.904234 -8.571670 -8.522136 -8.474789 -8.474708 -8.455069 -8.345015 -8.282310 +output poses size = 9 +output poses energy from gpu =-9.409286 -8.766121 -8.703182 -8.478583 -8.431238 -8.254497 -8.166771 -8.041032 -7.939924 +output poses size = 9 +output poses energy from gpu =-7.467531 -7.387527 -7.321081 -7.300014 -7.229327 -7.208250 -7.190001 -7.153360 -7.145231 +output poses size = 9 +output poses energy from gpu =-8.203219 -7.670646 -7.588681 -7.510194 -7.438827 -7.329726 -7.300111 -7.208350 -7.096234 +output poses size = 9 +output poses energy from gpu =-8.350264 -8.115835 -7.977370 -7.911314 -7.837938 -7.754646 -7.650324 -7.534767 -7.447614 +output poses size = 9 +output poses energy from gpu =-9.801800 -9.370179 -9.326485 -9.126919 -9.029663 -8.871834 -8.778652 -8.756557 -8.747809 +output poses size = 9 +output poses energy from gpu =-9.304869 -9.285279 -9.275688 -9.009339 -8.900412 -8.823212 -8.394581 -8.374469 -8.003887 +output poses size = 9 +output poses energy from gpu =-10.309698 -10.047146 -9.805226 -9.746598 -9.554909 -9.208101 -8.772171 -8.764088 -8.694163 +output poses size = 9 +output poses energy from gpu =-8.808471 -8.394146 -8.298585 -8.021202 -7.986849 -7.932904 -7.884594 -7.834009 -7.818227 +output poses size = 9 +output poses energy from gpu =-8.371634 -8.105003 -8.052332 -7.974356 -7.822381 -7.812356 -7.790657 -7.777969 -7.766288 +output poses size = 9 +output poses energy from gpu =-8.113214 -8.040339 -7.773181 -7.687301 -7.536289 -7.503259 -7.304798 -7.236015 -7.225827 +output poses size = 9 +output poses energy from gpu =-9.141939 -8.428789 -8.382935 -8.234404 -8.149179 -8.102577 -7.983779 -7.980688 -7.936555 +output poses size = 9 +output poses energy from gpu =-7.857264 -7.742898 -7.690914 -7.510081 -7.382910 -7.328678 -7.218807 -7.211116 -7.175835 +output poses size = 9 +output poses energy from gpu =-8.184578 -7.882722 -7.835076 -7.733056 -7.664972 -7.632590 -7.548879 -7.318801 -7.145593 +output poses size = 9 +output poses energy from gpu =-9.169245 -8.914150 -8.631561 -8.604901 -8.305159 -8.286140 -8.242634 -7.964989 -7.795510 +output poses size = 9 +output poses energy from gpu =-8.803236 -8.609454 -8.570276 -8.435558 -8.404289 -8.387352 -8.210449 -8.202608 -8.198250 +output poses size = 9 +output poses energy from gpu =-8.722960 -8.364557 -7.992030 -7.953051 -7.852932 -7.852109 -7.849530 -7.806932 -7.741315 +output poses size = 9 +output poses energy from gpu =-7.560273 -7.378955 -7.368882 -7.000750 -6.922161 -6.907417 -6.870462 -6.829841 -6.828442 +output poses size = 9 +output poses energy from gpu =-8.440205 -8.357008 -8.240387 -8.130506 -8.048725 -8.019984 -7.950790 -7.762098 -7.711647 +output poses size = 9 +output poses energy from gpu =-9.525990 -9.428910 -8.736254 -8.697215 -8.552382 -8.486567 -8.214985 -8.133028 -8.105081 +output poses size = 9 +output poses energy from gpu =-9.896990 -9.099291 -8.821712 -8.767679 -8.697090 -8.639593 -8.598701 -8.577260 -8.214130 +output poses size = 9 +output poses energy from gpu =-9.403816 -9.075840 -9.060037 -8.841749 -8.498280 -8.367474 -8.337594 -8.185967 -8.172481 +output poses size = 9 +output poses energy from gpu =-9.049894 -8.249027 -8.102203 -8.012675 -7.967359 -7.886111 -7.807039 -7.802129 -7.738078 +output poses size = 9 +output poses energy from gpu =-9.417706 -9.313522 -9.248149 -8.922583 -8.697840 -8.550314 -8.542339 -8.454277 -8.441973 +output poses size = 9 +output poses energy from gpu =-6.875039 -6.867239 -6.863455 -6.844090 -6.802044 -6.698129 -6.338975 -6.232983 -6.165963 +output poses size = 9 +output poses energy from gpu =-8.178693 -8.172991 -8.009962 -7.962145 -7.893425 -7.802180 -7.772742 -7.689657 -7.526259 +output poses size = 9 +output poses energy from gpu =-7.548078 -7.423703 -7.271190 -7.028535 -6.961647 -6.931071 -6.853444 -6.597807 -6.502805 +output poses size = 9 +output poses energy from gpu =-7.020591 -6.840071 -6.775043 -6.563474 -6.559420 -6.524829 -6.502981 -6.444281 -6.253325 +output poses size = 9 +output poses energy from gpu =-9.151833 -8.322160 -8.318627 -8.256351 -7.908984 -7.901464 -7.889672 -7.821143 -7.770078 +output poses size = 9 +output poses energy from gpu =-7.700754 -7.316529 -7.312410 -7.290761 -7.145272 -6.955240 -6.932736 -6.898593 -6.875225 +output poses size = 9 +output poses energy from gpu =-9.976447 -9.784736 -9.693791 -9.241109 -9.117140 -9.064695 -9.026520 -8.859220 -8.839602 +output poses size = 9 +output poses energy from gpu =-8.343861 -8.339399 -8.307150 -8.295338 -8.222444 -8.163507 -8.159875 -8.057308 -7.962444 +output poses size = 9 +output poses energy from gpu =-7.516678 -7.516292 -7.500140 -7.414656 -7.224254 -7.130982 -7.092418 -7.058015 -6.881362 +output poses size = 9 +output poses energy from gpu =-6.954216 -6.693056 -6.406010 -6.402592 -6.231782 -6.167084 -6.132090 -6.101754 -5.969138 +output poses size = 9 +output poses energy from gpu =-8.454534 -7.686349 -7.649602 -7.598557 -7.180178 -7.108900 -7.070413 -7.022648 -6.973322 +output poses size = 9 +output poses energy from gpu =-8.548048 -8.430694 -8.201743 -8.135592 -8.125870 -8.067287 -7.936458 -7.914491 -7.872162 +output poses size = 9 +output poses energy from gpu =-8.451017 -8.431164 -8.311810 -8.267139 -8.235358 -8.215267 -8.199696 -8.115980 -8.109461 +output poses size = 9 +output poses energy from gpu =-8.503139 -8.063043 -8.028807 -7.858659 -7.839454 -7.837988 -7.832520 -7.830510 -7.824097 +output poses size = 9 +output poses energy from gpu =-9.608297 -9.037544 -8.977091 -8.974428 -8.769321 -8.734769 -8.647155 -8.614536 -8.614006 +output poses size = 9 +output poses energy from gpu =-8.169888 -8.094070 -7.915274 -7.881989 -7.873836 -7.696558 -7.661797 -7.654930 -7.637277 +output poses size = 9 +output poses energy from gpu =-9.306154 -8.343355 -8.275139 -8.110441 -8.100455 -7.963511 -7.941207 -7.852817 -7.816628 +output poses size = 9 +output poses energy from gpu =-9.429419 -9.183245 -8.651367 -8.632681 -8.628290 -8.174358 -8.068147 -7.870647 -7.483804 +exit monte_carlo +Kernel running time: 10 diff --git a/unidock/example/screening_test/def_ligands2.txt b/unidock/example/screening_test/def_ligands2.txt new file mode 100644 index 00000000..0457d9f2 --- /dev/null +++ b/unidock/example/screening_test/def_ligands2.txt @@ -0,0 +1 @@ +./indata/def_unique_charged/decoys4329.pdbqt ./indata/def_unique_charged/decoys4321.pdbqt ./indata/def_unique_charged/decoys5389.pdbqt ./indata/def_unique_charged/decoys3309.pdbqt ./indata/def_unique_charged/decoys3998.pdbqt \ No newline at end of file diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 10c3b4c5..dfd73526 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -134,7 +134,7 @@ static constexpr size_t MAX_LIGAND_NUM_ = 10250; struct MediumConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 12; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; -static constexpr size_t MAX_NUM_OF_RIGID_ = 10; +static constexpr size_t MAX_NUM_OF_RIGID_ = 12; static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); @@ -170,7 +170,7 @@ static constexpr size_t MAX_LIGAND_NUM_ = 10250; struct LargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; -static constexpr size_t MAX_NUM_OF_RIGID_ = 12; +static constexpr size_t MAX_NUM_OF_RIGID_ = 14; static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); @@ -206,7 +206,7 @@ static constexpr size_t MAX_LIGAND_NUM_ = 10250; struct ExtraLargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; -static constexpr size_t MAX_NUM_OF_RIGID_ = 16; +static constexpr size_t MAX_NUM_OF_RIGID_ = 24; static constexpr size_t MAX_NUM_OF_ATOMS_ = 60; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); @@ -451,7 +451,7 @@ struct rigid_cuda_t_{ // depth-first order float relative_axis[Config::MAX_NUM_OF_RIGID_][3]; // 1st column is root node, all 0s float relative_origin[Config::MAX_NUM_OF_RIGID_][3]; // 1st column is root node, all 0s - int parent[Config::MAX_NUM_OF_RIGID_]; // every node has only 1 parent node + int parent[Config::MAX_NUM_OF_RIGID_] ={0}; // every node has only 1 parent node bool children_map[Config::MAX_NUM_OF_RIGID_] [Config::MAX_NUM_OF_RIGID_]; // chidren_map[i][j] = true if node i's child is node j bool descendant_map[Config::MAX_NUM_OF_RIGID_][Config::MAX_NUM_OF_RIGID_]; diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index fa637e9f..bb781a76 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -263,7 +263,7 @@ __global__ __launch_bounds__(MAX_THREADS_PER_BLOCK, MIN_BLOCKS_PER_MP) void kern output_type_cuda_init_warp<32,Config>( tile, &tmp, rand_molec_struc_gpu + pose_id * (Config::SIZE_OF_MOLEC_STRUC_ / sizeof(float))); - m_cuda_init_with_m_cuda_warp(tile, &m_cuda_global[pose_id / threads_per_ligand], + m_cuda_init_with_m_cuda_warp<32,Config>(tile, &m_cuda_global[pose_id / threads_per_ligand], &m_cuda_gpu[pose_id]); if (tile.thread_rank() == 0) { @@ -339,7 +339,11 @@ __global__ __launch_bounds__(MAX_THREADS_PER_BLOCK, MIN_BLOCKS_PER_MP) void kern } } } + // for (int i=0;i(tile, results + pose_id, &best_out); } @@ -407,7 +411,8 @@ std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t r template<> std::vector monte_carlo_template::cuda_to_vina(output_type_cuda_t_ results_ptr[], int thread) const { - // DEBUG_PRINTF("entering cuda_to_vina\n"); + DEBUG_PRINTF("entering cuda_to_vina\n"); + DEBUG_PRINTF("thread:%d\n",thread); std::vector results_vina; for (int i = 0; i < thread; ++i) { output_type_cuda_t_ results = results_ptr[i]; @@ -425,6 +430,7 @@ std::vector monte_carlo_template::cuda_to_vina(output_ tmp_vina.c.ligands[0].torsions.push_back(results.lig_torsion[j]); // coords for (int j = 0; j < SmallConfig::MAX_NUM_OF_ATOMS_; j++) { + // DEBUG_PRINTF("j:%d,x:%lf,y:%lf,z:%lf\n",j,results.coords[j][0], results.coords[j][1], results.coords[j][2]); vec v_tmp(results.coords[j][0], results.coords[j][1], results.coords[j][2]); if (v_tmp[0] * v_tmp[1] * v_tmp[2] != 0) tmp_vina.coords.push_back(v_tmp); } @@ -1733,17 +1739,13 @@ __host__ void monte_carlo_template::operator()(model &m, output_container &out, VINA_CHECK(out.front().e <= out.back().e); // make sure the sorting worked in the correct order } template -__host__ void monte_carlo_template::do_docking(){ - DEBUG_PRINTF("Config:%ld",Config::MAX_NUM_OF_LIG_TORSION_); -} -template <> -__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, unsigned long long seed, std::vector> &bias_batch_list) const { /* Definitions from vina1.2 */ DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug - + // DEBUG_PRINTF("out[0].coords.size:%d",out_gpu[0][0].coords.size()); vec authentic_v(1000, 1000, 1000); // FIXME? this is here to avoid max_fl/max_fl @@ -1752,34 +1754,34 @@ __host__ void monte_carlo_template::do_docking(std::vector & /* Allocate CPU memory and define new data structure */ DEBUG_PRINTF("Allocating CPU memory\n"); // debug - m_cuda_t_ *m_cuda; - checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); + m_cuda_t_ *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); - output_type_cuda_t_ *rand_molec_struc_tmp; - checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); + output_type_cuda_t_ *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); - ig_cuda_t_ *ig_cuda_ptr; - checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); + ig_cuda_t_ *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); - p_cuda_t_cpu_ *p_cuda; - checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); + p_cuda_t_cpu_ *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); /* End CPU allocation */ /* Allocate GPU memory */ DEBUG_PRINTF("Allocating GPU memory\n"); - size_t m_cuda_size = sizeof(m_cuda_t_); + size_t m_cuda_size = sizeof(m_cuda_t_); DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); - size_t ig_cuda_size = sizeof(ig_cuda_t_); + size_t ig_cuda_size = sizeof(ig_cuda_t_); DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); - size_t p_cuda_size_gpu = sizeof(p_cuda_t_); + size_t p_cuda_size_gpu = sizeof(p_cuda_t_); DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); // rand_molec_struc_gpu float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SmallConfig::SIZE_OF_MOLEC_STRUC_)); + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * Config::SIZE_OF_MOLEC_STRUC_)); float epsilon_fl_float = static_cast(epsilon_fl); // use cuRand to generate random values on GPU @@ -1794,16 +1796,16 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); // Preparing m related data - m_cuda_t_ *m_cuda_gpu; + m_cuda_t_ *m_cuda_gpu; DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); // Preparing p related data - p_cuda_t_ *p_cuda_gpu; + p_cuda_t_ *p_cuda_gpu; checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); // Preparing ig related data (cache related data) - ig_cuda_t_ *ig_cuda_gpu; + ig_cuda_t_ *ig_cuda_gpu; float *authentic_v_gpu; float authentic_v_float[3] @@ -1812,14 +1814,14 @@ __host__ void monte_carlo_template::do_docking(std::vector & checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); // Preparing result data - output_type_cuda_t_ *results_gpu; - checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); + output_type_cuda_t_ *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); - m_cuda_t_ *m_cuda_global; - checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); + m_cuda_t_ *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); - matrix_d_ *h_cuda_global; - checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); + matrix_d_ *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); /* End Allocating GPU Memory */ @@ -1829,7 +1831,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & struct tmp_struct { int start_index = 0; int parent_index = 0; - void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { + void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { start_index++; // start with index 1, index 0 is root node rigid.parent[start_index] = parent_index; rigid.atom_range[start_index][0] = child_ptr.node.begin; @@ -1861,6 +1863,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("total num_of_ligands:%d\n",num_of_ligands); DEBUG_PRINTF("num_of_ligands:%d\n",l); model &m = m_gpu[l]; const precalculate_byatom &p = p_gpu[l]; @@ -1880,8 +1883,8 @@ __host__ void monte_carlo_template::do_docking(std::vector & if (m.ligands.size() == 0) { // ligand parsing error m_cuda->m_num_movable_atoms = -1; - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); } else { for (int i = 0; i < m.atoms.size(); i++) { m_cuda->atoms[i].types[0] @@ -1917,8 +1920,8 @@ __host__ void monte_carlo_template::do_docking(std::vector & m_cuda->ligand.begin = m.ligands[0].begin; // 0 m_cuda->ligand.end = m.ligands[0].end; // 29 ligand &m_ligand = m.ligands[0]; // Only support one ligand - DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, SmallConfig::MAX_NUM_OF_ATOMS_); - assert(m_ligand.end < SmallConfig::MAX_NUM_OF_ATOMS_); + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, Config::MAX_NUM_OF_ATOMS_); + assert(m_ligand.end < Config::MAX_NUM_OF_ATOMS_); // Store root node m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; @@ -1950,18 +1953,21 @@ __host__ void monte_carlo_template::do_docking(std::vector & m_cuda->ligand.rigid.num_children = ts.start_index; // set children map DEBUG_PRINTF("set children map\n"); - for (int i = 0; i < SmallConfig::MAX_NUM_OF_RIGID_; i++) - for (int j = 0; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { + for (int i=0;i< Config::MAX_NUM_OF_RIGID_;i++){ + DEBUG_PRINTF("m_cuda->ligand.rigid.parent[%d]=%d\n",i,m_cuda->ligand.rigid.parent[i]); + } + for (int i = 0; i < Config::MAX_NUM_OF_RIGID_; i++) + for (int j = 0; j < Config::MAX_NUM_OF_RIGID_; j++) { m_cuda->ligand.rigid.children_map[i][j] = false; m_cuda->ligand.rigid.descendant_map[i][j] = false; } - for (int i = SmallConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { + for (int i = Config::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { if (i > 0) { m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; } - for (int j = i + 1; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { + for (int j = i + 1; j < Config::MAX_NUM_OF_RIGID_; j++) { if (m_cuda->ligand.rigid.descendant_map[i][j]) m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] = true; @@ -1969,8 +1975,8 @@ __host__ void monte_carlo_template::do_docking(std::vector & } m_cuda->m_num_movable_atoms = m.num_movable_atoms(); - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); /* Prepare rand_molec_struc data */ int lig_torsion_size = tmp.c.ligands[0].torsions.size(); @@ -1991,11 +1997,11 @@ __host__ void monte_carlo_template::do_docking(std::vector & } for (int j = 0; j < 3; j++) rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; - assert(lig_torsion_size <= SmallConfig::MAX_NUM_OF_LIG_TORSION_); + assert(lig_torsion_size <= Config::MAX_NUM_OF_LIG_TORSION_); for (int j = 0; j < lig_torsion_size; j++) rand_molec_struc_tmp->lig_torsion[j] = tmp.c.ligands[0].torsions[j]; // Only support one ligand - assert(flex_torsion_size <= SmallConfig::MAX_NUM_OF_FLEX_TORSION_); + assert(flex_torsion_size <= Config::MAX_NUM_OF_FLEX_TORSION_); for (int j = 0; j < flex_torsion_size; j++) rand_molec_struc_tmp->flex_torsion[j] = tmp.c.flex[0].torsions[j]; // Only support one flex @@ -2013,9 +2019,9 @@ __host__ void monte_carlo_template::do_docking(std::vector & float *rand_molec_struc_gpu_tmp = rand_molec_struc_gpu - + (l * threads_per_ligand + i) * SmallConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); + + (l * threads_per_ligand + i) * Config::SIZE_OF_MOLEC_STRUC_ / sizeof(float); checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, - SmallConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); + Config::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); } /* Preparing p related data */ @@ -2026,9 +2032,9 @@ __host__ void monte_carlo_template::do_docking(std::vector & p_cuda->factor = p.m_factor; p_cuda->n = p.m_n; p_cuda->m_data_size = p.m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), - sizeof(p_m_data_cuda_t_ *), + sizeof(p_m_data_cuda_t_ *), cudaMemcpyHostToDevice)); // check if fl == float } } @@ -2062,7 +2068,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & ig_cuda_ptr->slope = ig.get_slope(); // slope std::vector tmp_grids = ig.get_grids(); int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, Config::GRIDS_SIZE_); for (int i = 0; i < grid_size; i++) { // DEBUG_PRINTF("i=%d\n",i); //debug @@ -2084,7 +2090,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & assert(tmp_grids[i].m_data.m_data.size() == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j * ig_cuda_ptr->grids[i].m_k); - assert(tmp_grids[i].m_data.m_data.size() <= SmallConfig::MAX_NUM_OF_GRID_POINT_); + assert(tmp_grids[i].m_data.m_data.size() <= Config::MAX_NUM_OF_GRID_POINT_); memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), tmp_grids[i].m_data.m_data.size() * sizeof(fl)); } else { @@ -2205,29 +2211,29 @@ __host__ void monte_carlo_template::do_docking(std::vector & DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, thread, num_of_ligands); - output_type_cuda_t_ *results_aux; - checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); - change_cuda_t_ *change_aux; - checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); - pot_cuda_t_ *pot_aux; - checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); + output_type_cuda_t_ *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); + change_cuda_t_ *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); + pot_cuda_t_ *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); - kernel<32,SmallConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + kernel<32,Config><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, global_steps, num_of_ligands, threads_per_ligand, multi_bias); // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu - p_m_data_cuda_t_ *p_data; - checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * SmallConfig::MAX_P_DATA_M_DATA_SIZE_)); - output_type_cuda_t_ *results; - checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); + p_m_data_cuda_t_ *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * Config::MAX_P_DATA_M_DATA_SIZE_)); + output_type_cuda_t_ *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); for (int l = 0; l < num_of_ligands; ++l) { // copy data to m_data on CPU, then to p_gpu[l] int pnum = p_gpu[l].m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, cudaMemcpyDeviceToHost)); checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda for (int i = 0; i < pnum; ++i) { @@ -2261,10 +2267,17 @@ __host__ void monte_carlo_template::do_docking(std::vector & */ DEBUG_PRINTF("cuda to vina\n"); - checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), cudaMemcpyDeviceToHost)); - std::vector result_vina = cuda_to_vina(results, thread); + // for (int i =0;i result_vina = cuda_to_vina(results, thread); DEBUG_PRINTF("result size=%lu\n", result_vina.size()); @@ -2303,14 +2316,15 @@ __host__ void monte_carlo_template::do_docking(std::vector & DEBUG_PRINTF("exit monte_carlo\n"); } + template <> -__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, unsigned long long seed, std::vector> &bias_batch_list) const { /* Definitions from vina1.2 */ DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug - + // DEBUG_PRINTF("out[0].coords.size:%d",out_gpu[0][0].coords.size()); vec authentic_v(1000, 1000, 1000); // FIXME? this is here to avoid max_fl/max_fl @@ -2319,34 +2333,34 @@ __host__ void monte_carlo_template::do_docking(std::vector /* Allocate CPU memory and define new data structure */ DEBUG_PRINTF("Allocating CPU memory\n"); // debug - m_cuda_t_ *m_cuda; - checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); + m_cuda_t_ *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); - output_type_cuda_t_ *rand_molec_struc_tmp; - checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); + output_type_cuda_t_ *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); - ig_cuda_t_ *ig_cuda_ptr; - checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); + ig_cuda_t_ *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); - p_cuda_t_cpu_ *p_cuda; - checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); + p_cuda_t_cpu_ *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); /* End CPU allocation */ /* Allocate GPU memory */ DEBUG_PRINTF("Allocating GPU memory\n"); - size_t m_cuda_size = sizeof(m_cuda_t_); + size_t m_cuda_size = sizeof(m_cuda_t_); DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); - size_t ig_cuda_size = sizeof(ig_cuda_t_); + size_t ig_cuda_size = sizeof(ig_cuda_t_); DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); - size_t p_cuda_size_gpu = sizeof(p_cuda_t_); + size_t p_cuda_size_gpu = sizeof(p_cuda_t_); DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); // rand_molec_struc_gpu float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * MediumConfig::SIZE_OF_MOLEC_STRUC_)); + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SmallConfig::SIZE_OF_MOLEC_STRUC_)); float epsilon_fl_float = static_cast(epsilon_fl); // use cuRand to generate random values on GPU @@ -2361,16 +2375,16 @@ __host__ void monte_carlo_template::do_docking(std::vector checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); // Preparing m related data - m_cuda_t_ *m_cuda_gpu; + m_cuda_t_ *m_cuda_gpu; DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); // Preparing p related data - p_cuda_t_ *p_cuda_gpu; + p_cuda_t_ *p_cuda_gpu; checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); // Preparing ig related data (cache related data) - ig_cuda_t_ *ig_cuda_gpu; + ig_cuda_t_ *ig_cuda_gpu; float *authentic_v_gpu; float authentic_v_float[3] @@ -2379,14 +2393,14 @@ __host__ void monte_carlo_template::do_docking(std::vector checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); // Preparing result data - output_type_cuda_t_ *results_gpu; - checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); + output_type_cuda_t_ *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); - m_cuda_t_ *m_cuda_global; - checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); + m_cuda_t_ *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); - matrix_d_ *h_cuda_global; - checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); + matrix_d_ *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); /* End Allocating GPU Memory */ @@ -2396,7 +2410,7 @@ __host__ void monte_carlo_template::do_docking(std::vector struct tmp_struct { int start_index = 0; int parent_index = 0; - void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { + void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { start_index++; // start with index 1, index 0 is root node rigid.parent[start_index] = parent_index; rigid.atom_range[start_index][0] = child_ptr.node.begin; @@ -2428,6 +2442,7 @@ __host__ void monte_carlo_template::do_docking(std::vector for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("total num_of_ligands:%d\n",num_of_ligands); DEBUG_PRINTF("num_of_ligands:%d\n",l); model &m = m_gpu[l]; const precalculate_byatom &p = p_gpu[l]; @@ -2447,8 +2462,8 @@ __host__ void monte_carlo_template::do_docking(std::vector if (m.ligands.size() == 0) { // ligand parsing error m_cuda->m_num_movable_atoms = -1; - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); } else { for (int i = 0; i < m.atoms.size(); i++) { m_cuda->atoms[i].types[0] @@ -2484,8 +2499,8 @@ __host__ void monte_carlo_template::do_docking(std::vector m_cuda->ligand.begin = m.ligands[0].begin; // 0 m_cuda->ligand.end = m.ligands[0].end; // 29 ligand &m_ligand = m.ligands[0]; // Only support one ligand - DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, MediumConfig::MAX_NUM_OF_ATOMS_); - assert(m_ligand.end < MediumConfig::MAX_NUM_OF_ATOMS_); + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, SmallConfig::MAX_NUM_OF_ATOMS_); + assert(m_ligand.end < SmallConfig::MAX_NUM_OF_ATOMS_); // Store root node m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; @@ -2517,18 +2532,21 @@ __host__ void monte_carlo_template::do_docking(std::vector m_cuda->ligand.rigid.num_children = ts.start_index; // set children map DEBUG_PRINTF("set children map\n"); - for (int i = 0; i < MediumConfig::MAX_NUM_OF_RIGID_; i++) - for (int j = 0; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { + for (int i=0;i< SmallConfig::MAX_NUM_OF_RIGID_;i++){ + DEBUG_PRINTF("m_cuda->ligand.rigid.parent[%d]=%d\n",i,m_cuda->ligand.rigid.parent[i]); + } + for (int i = 0; i < SmallConfig::MAX_NUM_OF_RIGID_; i++) + for (int j = 0; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { m_cuda->ligand.rigid.children_map[i][j] = false; m_cuda->ligand.rigid.descendant_map[i][j] = false; } - for (int i = MediumConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { + for (int i = SmallConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { if (i > 0) { m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; } - for (int j = i + 1; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { + for (int j = i + 1; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { if (m_cuda->ligand.rigid.descendant_map[i][j]) m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] = true; @@ -2536,6 +2554,599 @@ __host__ void monte_carlo_template::do_docking(std::vector } m_cuda->m_num_movable_atoms = m.num_movable_atoms(); + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + + /* Prepare rand_molec_struc data */ + int lig_torsion_size = tmp.c.ligands[0].torsions.size(); + DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); + int flex_torsion_size; + if (tmp.c.flex.size() != 0) + flex_torsion_size = tmp.c.flex[0].torsions.size(); + else + flex_torsion_size = 0; + // std::vector uniform_data; + // uniform_data.resize(thread); + + for (int i = 0; i < threads_per_ligand; ++i) { + if (!local_only) { + tmp.c.randomize(corner1, corner2, + generator); // generate a random structure, + // can move to GPU if necessary + } + for (int j = 0; j < 3; j++) + rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; + assert(lig_torsion_size <= SmallConfig::MAX_NUM_OF_LIG_TORSION_); + for (int j = 0; j < lig_torsion_size; j++) + rand_molec_struc_tmp->lig_torsion[j] + = tmp.c.ligands[0].torsions[j]; // Only support one ligand + assert(flex_torsion_size <= SmallConfig::MAX_NUM_OF_FLEX_TORSION_); + for (int j = 0; j < flex_torsion_size; j++) + rand_molec_struc_tmp->flex_torsion[j] + = tmp.c.flex[0].torsions[j]; // Only support one flex + + rand_molec_struc_tmp->orientation[0] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); + rand_molec_struc_tmp->orientation[1] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); + rand_molec_struc_tmp->orientation[2] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); + rand_molec_struc_tmp->orientation[3] + = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); + + rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; + + float *rand_molec_struc_gpu_tmp + = rand_molec_struc_gpu + + (l * threads_per_ligand + i) * SmallConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); + checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, + SmallConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); + } + + /* Preparing p related data */ + DEBUG_PRINTF("Preaparing p related data\n"); // debug + + // copy pointer instead of data + p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; + p_cuda->factor = p.m_factor; + p_cuda->n = p.m_n; + p_cuda->m_data_size = p.m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); + checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), + sizeof(p_m_data_cuda_t_ *), + cudaMemcpyHostToDevice)); // check if fl == float + } + } + + /* Prepare data only concerns rigid receptor */ + + // Preparing igrid related data + DEBUG_PRINTF("Preparing ig related data\n"); // debug + + bool multi_bias = (bias_batch_list.size() == num_of_ligands); + if (multi_bias) { + // multi bias mode + std::cout << "with multi bias "; + + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); + for (int l = 0; l < num_of_ligands; ++l) { + if (ig.get_atu() == atom_type::XS) { + cache ig_tmp(ig.get_gd(), ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + assert(tmp_grids[i].m_data.m_data.size() <= SmallConfig::MAX_NUM_OF_GRID_POINT_); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } else { + ad4cache ig_tmp(ig.get_slope()); + ig_tmp.m_grids = ig.get_grids(); + // // debug + // if (l == 1){ + // std::cout << "writing original grid map\n"; + // ig_tmp.write(std::string("./ori"), szv(1,0)); + // } + ig_tmp.set_bias(bias_batch_list[l]); + // // debug + // std::cout << "writing bias\n"; + // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] + = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(SmallConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(SmallConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(SmallConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + } + + checkCUDA( + cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + std::cout << "set\n"; + } else { + ig_cuda_ptr->atu = ig.get_atu(); // atu + DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); + ig_cuda_ptr->slope = ig.get_slope(); // slope + std::vector tmp_grids = ig.get_grids(); + int grid_size = tmp_grids.size(); + DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); + + for (int i = 0; i < grid_size; i++) { + // DEBUG_PRINTF("i=%d\n",i); //debug + for (int j = 0; j < 3; j++) { + ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; + ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; + ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; + ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; + } + if (tmp_grids[i].m_data.dim0() != 0) { + ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); + assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); + ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); + assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); + ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); + assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); + + assert(tmp_grids[i].m_data.m_data.size() + == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j + * ig_cuda_ptr->grids[i].m_k); + memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), + tmp_grids[i].m_data.m_data.size() * sizeof(fl)); + } else { + ig_cuda_ptr->grids[i].m_i = 0; + ig_cuda_ptr->grids[i].m_j = 0; + ig_cuda_ptr->grids[i].m_k = 0; + } + } + DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); + checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); + checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); + } + + float mutation_amplitude_float = static_cast(mutation_amplitude); + + checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); + float hunt_test[3]; + checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); + DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); + checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), + cudaMemcpyHostToDevice)); + + /* Add timing */ + cudaEvent_t start, stop; + checkCUDA(cudaEventCreate(&start)); + checkCUDA(cudaEventCreate(&stop)); + checkCUDA(cudaEventRecord(start, NULL)); + + /* Launch kernel */ + DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, + thread, num_of_ligands); + + output_type_cuda_t_ *results_aux; + checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); + change_cuda_t_ *change_aux; + checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); + pot_cuda_t_ *pot_aux; + checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); + + kernel<32,SmallConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, + quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, + epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, + results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, + global_steps, num_of_ligands, threads_per_ligand, multi_bias); + + // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu + p_m_data_cuda_t_ *p_data; + checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * SmallConfig::MAX_P_DATA_M_DATA_SIZE_)); + output_type_cuda_t_ *results; + checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); + + for (int l = 0; l < num_of_ligands; ++l) { + // copy data to m_data on CPU, then to p_gpu[l] + int pnum = p_gpu[l].m_data.m_data.size(); + checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, + cudaMemcpyDeviceToHost)); + checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda + for (int i = 0; i < pnum; ++i) { + memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); + memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, + sizeof(p_data[i].smooth)); + } + } + // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); + // for (int i = 0;i < 20; ++i){ + // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, + // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ + // DEBUG_PRINTF("(%f, %f, %f) ", + // p_gpu[0].m_data.m_data[i].smooth[j].first, + // p_gpu[0].m_data.m_data[i].smooth[j].second, + // p_gpu[0].m_data.m_data[i].fast[j]); + // } + // DEBUG_PRINTF("\n"); + // } + + checkCUDA(cudaDeviceSynchronize()); + /* Timing output */ + + checkCUDA(cudaEventRecord(stop, NULL)); + cudaEventSynchronize(stop); + float msecTotal = 0.0f; + cudaEventElapsedTime(&msecTotal, start, stop); + DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + + /* Convert result data. Can be improved by mapping memory + */ + DEBUG_PRINTF("cuda to vina\n"); + + checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), + cudaMemcpyDeviceToHost)); + + // for (int i =0;i result_vina = cuda_to_vina(results, thread); + + DEBUG_PRINTF("result size=%lu\n", result_vina.size()); + + for (int i = 0; i < thread; ++i) { + add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, + num_saved_mins); + } + for (int i = 0; i < num_of_ligands; ++i) { + DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); + if (out_gpu[i].size() == 0) continue; + DEBUG_PRINTF("output poses energy from gpu ="); + for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); + DEBUG_PRINTF("\n"); + } + + /* Free memory */ + checkCUDA(cudaFree(m_cuda_gpu)); + checkCUDA(cudaFree(ig_cuda_gpu)); + checkCUDA(cudaFree(p_cuda_gpu)); + checkCUDA(cudaFree(rand_molec_struc_gpu)); + checkCUDA(cudaFree(hunt_cap_gpu)); + checkCUDA(cudaFree(authentic_v_gpu)); + checkCUDA(cudaFree(results_gpu)); + checkCUDA(cudaFree(change_aux)); + checkCUDA(cudaFree(results_aux)); + checkCUDA(cudaFree(pot_aux)); + checkCUDA(cudaFree(states)); + checkCUDA(cudaFree(h_cuda_global)); + checkCUDA(cudaFree(m_cuda_global)); + checkCUDA(cudaFreeHost(m_cuda)); + checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); + checkCUDA(cudaFreeHost(ig_cuda_ptr)); + checkCUDA(cudaFreeHost(p_cuda)); + checkCUDA(cudaFreeHost(p_data)); + checkCUDA(cudaFreeHost(results)); + + DEBUG_PRINTF("exit monte_carlo\n"); + } +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + /* Definitions from vina1.2 */ + DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug + + vec authentic_v(1000, 1000, + 1000); // FIXME? this is here to avoid max_fl/max_fl + + quasi_newton quasi_newton_par; + const int quasi_newton_par_max_steps = local_steps; // no need to decrease step + + /* Allocate CPU memory and define new data structure */ + DEBUG_PRINTF("Allocating CPU memory\n"); // debug + m_cuda_t_ *m_cuda; + checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); + + output_type_cuda_t_ *rand_molec_struc_tmp; + checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); + + ig_cuda_t_ *ig_cuda_ptr; + checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); + + p_cuda_t_cpu_ *p_cuda; + checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); + + /* End CPU allocation */ + + /* Allocate GPU memory */ + DEBUG_PRINTF("Allocating GPU memory\n"); + size_t m_cuda_size = sizeof(m_cuda_t_); + DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); + size_t ig_cuda_size = sizeof(ig_cuda_t_); + DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); + DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); + + size_t p_cuda_size_gpu = sizeof(p_cuda_t_); + DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); + + // rand_molec_struc_gpu + float *rand_molec_struc_gpu; + checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * MediumConfig::SIZE_OF_MOLEC_STRUC_)); + float epsilon_fl_float = static_cast(epsilon_fl); + + // use cuRand to generate random values on GPU + curandStatePhilox4_32_10_t *states; + DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); + checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); + + // hunt_cap_gpu + float *hunt_cap_gpu; + float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), + static_cast(hunt_cap[2])}; + + checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); + // Preparing m related data + m_cuda_t_ *m_cuda_gpu; + DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); + checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); + // Preparing p related data + + p_cuda_t_ *p_cuda_gpu; + checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); + DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); + // Preparing ig related data (cache related data) + ig_cuda_t_ *ig_cuda_gpu; + + float *authentic_v_gpu; + float authentic_v_float[3] + = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), + static_cast(authentic_v[2])}; + + checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); + // Preparing result data + output_type_cuda_t_ *results_gpu; + checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); + + m_cuda_t_ *m_cuda_global; + checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); + + matrix_d_ *h_cuda_global; + checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); + + /* End Allocating GPU Memory */ + + assert(num_of_ligands <= MAX_LIGAND_NUM); + assert(thread <= MAX_THREAD); + + struct tmp_struct { + int start_index = 0; + int parent_index = 0; + void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { + DEBUG_PRINTF("start_index:%d,parent_index:%d\n",start_index,parent_index); + DEBUG_PRINTF("size of children:%d",child_ptr.children); + start_index++; // start with index 1, index 0 is root node + rigid.parent[start_index] = parent_index; + DEBUG_PRINTF("rigid.parent[%d]:%d\n",start_index,rigid.parent[start_index]); + rigid.atom_range[start_index][0] = child_ptr.node.begin; + rigid.atom_range[start_index][1] = child_ptr.node.end; + for (int i = 0; i < 9; i++) + rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; + rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); + rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); + rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); + rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; + rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; + rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; + rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; + } + if (child_ptr.children.size() == 0) + return; + else { + assert(start_index < MAX_NUM_OF_RIGID); + int parent_index_tmp = start_index; + for (int i = 0; i < child_ptr.children.size(); i++) { + this->parent_index = parent_index_tmp; // Update parent index + DEBUG_PRINTF("2442 start_index:%d,parent_index:%d\n",start_index,parent_index_tmp); + this->store_node(child_ptr.children[i], rigid); + + } + } + } + }; + + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_of_ligands:%d\n",l); + model &m = m_gpu[l]; + const precalculate_byatom &p = p_gpu[l]; + + /* Prepare m related data */ + conf_size s = m.get_size(); + change g(s); + output_type tmp(s, 0); + tmp.c = m.get_initial_conf(); + + assert(m.atoms.size() < MAX_NUM_OF_ATOMS); + + // Preparing ligand data + DEBUG_PRINTF("prepare ligand data\n"); + assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! + assert(m.ligands.size() <= 1); // Only one ligand supported! + + if (m.ligands.size() == 0) { // ligand parsing error + m_cuda->m_num_movable_atoms = -1; + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); + checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); + } else { + for (int i = 0; i < m.atoms.size(); i++) { + m_cuda->atoms[i].types[0] + = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) + m_cuda->atoms[i].types[1] = m.atoms[i].ad; + m_cuda->atoms[i].types[2] = m.atoms[i].xs; + m_cuda->atoms[i].types[3] = m.atoms[i].sy; + for (int j = 0; j < 3; j++) { + m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords + } + } + + // To store atoms coords + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; + } + } + + // To store minus forces + for (int i = 0; i < m.coords.size(); i++) { + for (int j = 0; j < 3; j++) { + m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; + } + } + + m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); + for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { + m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; + m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; + m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; + } + m_cuda->ligand.begin = m.ligands[0].begin; // 0 + m_cuda->ligand.end = m.ligands[0].end; // 29 + ligand &m_ligand = m.ligands[0]; // Only support one ligand + DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, MediumConfig::MAX_NUM_OF_ATOMS_); + assert(m_ligand.end < MediumConfig::MAX_NUM_OF_ATOMS_); + + // Store root node + m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; + m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; + for (int i = 0; i < 3; i++) + m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; + for (int i = 0; i < 9; i++) + m_cuda->ligand.rigid.orientation_m[0][i] + = m_ligand.node.get_orientation_m().data[i]; + m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); + m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); + m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); + m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); + for (int i = 0; i < 3; i++) { + m_cuda->ligand.rigid.axis[0][i] = 0; + m_cuda->ligand.rigid.relative_axis[0][i] = 0; + m_cuda->ligand.rigid.relative_origin[0][i] = 0; + } + + // Store children nodes (in depth-first order) + DEBUG_PRINTF("store children nodes\n"); + + tmp_struct ts; + + for (int i = 0; i < m_ligand.children.size(); i++) { + ts.parent_index = 0; // Start a new branch, whose parent is 0 + ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); + } + m_cuda->ligand.rigid.num_children = ts.start_index; + // set children map + DEBUG_PRINTF("set children map\n"); + for (int i=0;i< MediumConfig::MAX_NUM_OF_RIGID_;i++){ + DEBUG_PRINTF("m_cuda->ligand.rigid.parent[%d]=%d\n",i,m_cuda->ligand.rigid.parent[i]); + + } + for (int i = 0; i < MediumConfig::MAX_NUM_OF_RIGID_; i++) + for (int j = 0; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { + m_cuda->ligand.rigid.children_map[i][j] = false; + m_cuda->ligand.rigid.descendant_map[i][j] = false; + } + DEBUG_PRINTF("set children map medium 2539\n"); + for (int i = MediumConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { + DEBUG_PRINTF("i:%d\n",i); + DEBUG_PRINTF("m_cuda->ligand.rigid.parent[%d]=%d\n",i,m_cuda->ligand.rigid.parent[i]); + if (i > 0) { + DEBUG_PRINTF("set children map medium 2542\n"); + m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; + DEBUG_PRINTF("set children map medium 2544\n"); + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; + DEBUG_PRINTF("set children map medium 2546\n"); + } + for (int j = i + 1; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { + DEBUG_PRINTF("i:%d,j:%d\n",i,j); + if (m_cuda->ligand.rigid.descendant_map[i][j]){ + DEBUG_PRINTF("set children map medium 2551\n"); + m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] + = true; + DEBUG_PRINTF("set children map medium 2556\n"); + } + } + } + DEBUG_PRINTF("set children map medium 2560\n"); + m_cuda->m_num_movable_atoms = m.num_movable_atoms(); + DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); diff --git a/unidock/src/cuda/warp_ops.cuh b/unidock/src/cuda/warp_ops.cuh index e63eb8f4..e245766e 100644 --- a/unidock/src/cuda/warp_ops.cuh +++ b/unidock/src/cuda/warp_ops.cuh @@ -426,7 +426,7 @@ __device__ __forceinline__ void ligand_init_with_ligand_warp(cg::thread_block_ti ligand_cuda_new->rigid.parent[i] = ligand_cuda_old->rigid.parent[i]; } - for (int i = 0; i < MAX_NUM_OF_RIGID; i++) { + for (int i = 0; i < Config::MAX_NUM_OF_RIGID_; i++) { for (int j = tile.thread_rank(); j < Config::MAX_NUM_OF_RIGID_; j += tile.num_threads()) ligand_cuda_new->rigid.children_map[i][j] = ligand_cuda_old->rigid.children_map[i][j]; diff --git a/unidock/src/lib/coords.cpp b/unidock/src/lib/coords.cpp index e29b4cd5..49d77a93 100644 --- a/unidock/src/lib/coords.cpp +++ b/unidock/src/lib/coords.cpp @@ -41,7 +41,7 @@ std::pair find_closest(const vecv& a, const output_container& b) { void add_to_output_container(output_container& out, const output_type& t, fl min_rmsd, sz max_size) { - // printf("entering add_to_output_container\n"); + // printf("entering add_to_output_container\n") if (out.size() > 0 && t.coords.size() != out[0].coords.size()) { printf( "WARNING: in add_to_output_container, adding the %luth ligand\nt.coords.size()=%lu, " From 69bab96c8b2f31051c4df8568a1673a29acbc071 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Fri, 2 Feb 2024 10:55:31 +0800 Subject: [PATCH 11/47] Add GPU model support policy --- unidock/CMakeLists.txt | 8 ++++---- unidock/README.md | 37 ++++++++++++++++++++----------------- 2 files changed, 24 insertions(+), 21 deletions(-) diff --git a/unidock/CMakeLists.txt b/unidock/CMakeLists.txt index ff2b6168..97ad2610 100644 --- a/unidock/CMakeLists.txt +++ b/unidock/CMakeLists.txt @@ -17,11 +17,11 @@ check_language(CUDA) if(NOT DEFINED CMAKE_CUDA_ARCHITECTURES) # https://en.wikipedia.org/wiki/CUDA#GPUs_supported set(CMAKE_CUDA_ARCHITECTURES - 60 # P100 70 # V100 - 75 # T4 - 80 # A100 - # 89 # RTX 40 + 75 # RTX 20, T4 + 80 # A100, A800 + 86 # RTX 30 + 89 # RTX 40, L40 90 # H100 ) endif() diff --git a/unidock/README.md b/unidock/README.md index efc925a7..558ea57a 100644 --- a/unidock/README.md +++ b/unidock/README.md @@ -19,12 +19,12 @@ Developed by [DP Technology](https://dp.tech/en), [Hermite®](https://dp.tech/en Uni-Dock is now available on the new-generation drug computing design platform [Hermite®](https://dp.tech/en/product/hermite) for ultralarge virtual screening. -For further cooperations on developing Uni-Dock and trying out Hermite®, please contact us at bd@dp.tech . +For further cooperations on developing Uni-Dock and trying out Hermite®, please contact us at . ## Installation -Uni-Dock supports NVIDIA GPUs on Linux platform. -[CUDA toolkit](https://developer.nvidia.com/cuda-downloads) is required. +Uni-Dock officially supports NVIDIA GPUs with [compute capability](https://en.wikipedia.org/wiki/CUDA#GPUs_supported) >= 7.0 on Linux platform. +The performance is not guaranteed on legacy GPU models. To build Uni-Dock with a customized compute capability, please change the `CMAKE_CUDA_ARCHITECTURES` variable in `CMakeLists.txt` to the corresponding value. ### Building from source @@ -32,13 +32,13 @@ Uni-Dock supports NVIDIA GPUs on Linux platform. - CUDA toolkit: Please refer to the [installation tutorial](https://docs.nvidia.com/cuda/cuda-installation-guide-linux/index.html) provided by nvidia. - CMake >= 3.16 - - A C++ compiler (should be compatible with NVCC; `g++` works for most cases) + - A C++ compiler (should be [compatible with NVCC](https://docs.nvidia.com/cuda/cuda-installation-guide-linux/index.html#host-compiler-support-policy); `g++` works for most cases) - Boost >= 1.72 - + ```bash sudo apt install libboost-system-dev libboost-thread-dev libboost-serialization-dev libboost-filesystem-dev libboost-program-options-dev libboost-timer-dev ``` - + Alternatively, install from [boost source codes](https://www.boost.org/users/download/) or from [anaconda](https://anaconda.org/anaconda/libboost) with `conda install -c anaconda libboost` 2. Clone repo or retrieve source code from [release page](https://github.com/dptech-corp/Uni-Dock/releases): @@ -47,8 +47,8 @@ Uni-Dock supports NVIDIA GPUs on Linux platform. git clone https://github.com/dptech-corp/Uni-Dock.git ``` -4. Build Uni-Dock using CMake: - +3. Build Uni-Dock using CMake: + ```bash cd Uni-Dock/unidock cmake -B build @@ -57,12 +57,13 @@ Uni-Dock supports NVIDIA GPUs on Linux platform. # Otherwise, prepend the building directory to your `PATH` environment variable. ``` - code foramt + ```shell cd ./build/ make clang-format ``` + ### Using binary Please download the latest binary of Uni-Dock at the assets tab of [the Release page](https://github.com/dptech-corp/Uni-Dock/releases). @@ -78,7 +79,7 @@ To launch a Uni-Dock job, the most important parameters are as follows: - `--receptor`: filepath of the receptor (PDBQT) - `--gpu_batch`: filepath of the ligands to dock with GPU (PDBQT), enter multiple at a time, separated by spaces (" ") -- `--search_mode`: computational complexity, choice in [*`fast`*, *`balance`*, and *`detail`*]. +- `--search_mode`: computational complexity, choose in \[*`fast`*, *`balance`*, and *`detail`*]. ***Advanced options*** `--search_mode` is the recommended setting of `--exhaustiveness` and `--max_step`, with three combinations called `fast`, `balance`, and `detail`. @@ -205,7 +206,7 @@ If you used Uni-Dock in your work, please cite: Yu, Y., Cai, C., Wang, J., Bo, Z., Zhu, Z., & Zheng, H. (2023). Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening. Journal of Chemical Theory and Computation. -https://doi.org/10.1021/acs.jctc.2c01145 + Tang, S., Chen, R., Lin, M., Lin, Q., Zhu, Y., Ding, J., ... & Wu, J. (2022). Accelerating autodock vina with gpus. Molecules, 27(9), 3041. @@ -225,7 +226,7 @@ DOI 10.1002/jcc.21334 ## FAQ 1. The GPU encounters out-of-memory error. - + Uni-Dock estimates the number of ligands put into GPU memory in one pass based on the available GPU memory size. If it fails, please use `--max_gpu_memory` to limit the usage of GPU memory size by Uni-Dock. 2. I want to put all my ligands in `--gpu_batch`, but it exceeds the maximum command line length that linux can accept. @@ -235,13 +236,14 @@ DOI 10.1002/jcc.21334 3. Uni-Dock computes slowly for few (<10) ligands. The optimal application of Uni-Dock occurs in scenarios where one binding pocket interacts with numerous (in an order of 1000) ligands. As the number of ligands within a single computational batch increases, the average processing speed improves. In instances where only a few ligands are present for one binding pocket, the overhead proportion becomes considerably large, leading to slower computational performance. - -### Addendum to "FAQ 3 - Uni-Dock computes slowly for few (<10) ligands.": + +### Addendum to "FAQ 3 - Uni-Dock computes slowly for few (<10) ligands." The `paired_batch` mode provides a mechanism to accelerate simultaneous 1:1 docking in batches using Vina scoring, using CUDA streams. To run docking using this mode, invoke unidock with the parameter `--paired_batch_size` value >0, with the protein:ligand configurations passed in JSON form using `--ligand_index`. The JSON file should use schema defined in paired_batching.schema.json. A sample input data.json is as below, complying to the schema: -``` + +```json { "7LCU": { "protein": "molecular_docking/PoseBuster/7LCU/7LCU_receptor.pdbqt", @@ -258,5 +260,6 @@ A sample input data.json is as below, complying to the schema: A typical usage using paired_batch mode is as shown below, with batch size of 10. -`build/unidock --paired_batch_size 10 --ligand_index data_pb1.json --size_x 25 --size_y 25 --size_z 25 --dir test/prof_25_1024_80 --exhaustiveness 1024 --max_step 80 --seed 5` - +```bash +unidock --paired_batch_size 10 --ligand_index data_pb1.json --size_x 25 --size_y 25 --size_z 25 --dir test/prof_25_1024_80 --exhaustiveness 1024 --max_step 80 --seed 5 +``` From 7b2a37d4534370766ca8016dc044071386b48a0a Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 5 Feb 2024 19:30:25 +0800 Subject: [PATCH 12/47] feat: remove template code --- unidock/src/cuda/monte_carlo.cu | 15 +- unidock/src/lib/vina.cpp | 800 -------------------------------- unidock/src/lib/vina.h | 217 ++++++++- unidock/src/main/main.cpp | 11 +- 4 files changed, 212 insertions(+), 831 deletions(-) diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index bb781a76..787c933a 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -1039,7 +1039,7 @@ __host__ void monte_carlo::operator()( cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + printf("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ @@ -1604,7 +1604,7 @@ __host__ void monte_carlo_template::operator()( cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + printf("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ @@ -2261,7 +2261,7 @@ __host__ void monte_carlo_template::do_docking(std::vector &m_gpu cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + printf("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ @@ -2316,7 +2316,6 @@ __host__ void monte_carlo_template::do_docking(std::vector &m_gpu DEBUG_PRINTF("exit monte_carlo\n"); } - template <> __host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, @@ -2840,7 +2839,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + printf("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ @@ -3433,7 +3432,7 @@ __host__ void monte_carlo_template::do_docking(std::vector cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + printf("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ @@ -4000,7 +3999,7 @@ __host__ void monte_carlo_template::do_docking(std::vector & cudaEventSynchronize(stop); float msecTotal = 0.0f; cudaEventElapsedTime(&msecTotal, start, stop); - DEBUG_PRINTF("Time spend on GPU is %f ms\n", msecTotal); + printf("Time spend on GPU is %f ms\n", msecTotal); /* Convert result data. Can be improved by mapping memory */ @@ -4567,7 +4566,7 @@ __host__ void monte_carlo_template::do_docking(std::vector ref; - std::vector poses_gpu; - output_container poses; // temp output_container - std::stringstream sstm; - rng generator(static_cast(m_seed)); - - // Setup Monte-Carlo search - monte_carlo_template mc; - poses_gpu.resize(num_of_ligands, poses); - - // set global_steps with cutoff, maximun for the first version - sz heuristic = 0; - for (int i = 0; i < num_of_ligands; ++i) { - heuristic - = std::max(heuristic, m_model_gpu[i].num_movable_atoms() - + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); - mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); - } - mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME - // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", - // mc.global_steps, max_step, (unsigned)max_step); - if (max_step > 0 && mc.global_steps > (unsigned)max_step) { - mc.global_steps = (unsigned)max_step; - } - // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); - mc.max_evals = max_evals; - mc.min_rmsd = min_rmsd; - mc.num_saved_mins = n_poses; - mc.hunt_cap = vec(10, 10, 10); - mc.threads_per_ligand = exhaustiveness; - mc.num_of_ligands = num_of_ligands; - mc.thread = exhaustiveness * num_of_ligands; - mc.local_only = local_only; - - // Docking search - sstm << "Performing docking (random seed: " << m_seed << ")"; - doing(sstm.str(), m_verbosity, 0); - auto start = std::chrono::system_clock::now(); - - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, - m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } else { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, - m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } - auto end = std::chrono::system_clock::now(); - std::cout << "Kernel running time: " - << std::chrono::duration_cast(end - start).count() << std::endl; - done(m_verbosity, 1); - - // Docking post-processing and rescoring - m_poses_gpu.resize(num_of_ligands); - non_cache m_non_cache_tmp = m_non_cache; - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); - poses = remove_redundant(poses_gpu[l], min_rmsd); - DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); - - if (!poses.empty()) { - DEBUG_PRINTF("energy=%lf\n", poses[0].e); - DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); - // For the Vina scoring function, we take the intramolecular energy from the best pose - // the order must not change because of non-decreasing g (see paper), but we'll re-sort - // in case g is non strictly increasing - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - // Refine poses if no_refine is false and got receptor - if (!m_no_refine & m_receptor_initialized) { - change g(m_model_gpu[l].get_size()); - quasi_newton quasi_newton_par; - const vec authentic_v(1000, 1000, 1000); - int evalcount = 0; - const fl slope = 1e6; - m_non_cache = m_non_cache_tmp; - m_non_cache.slope = slope; - quasi_newton_par.max_steps - = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); - VINA_FOR_IN(i, poses) { - // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); - const fl slope_orig = m_non_cache.slope; - VINA_FOR(p, refine_step) { - m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); - quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], - m_non_cache, poses[i], g, authentic_v, evalcount); - if (m_non_cache.within(m_model_gpu[l])) break; - } - poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); - if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; - m_non_cache.slope = slope; - } - } - poses.sort(); - // probably for bug very negative score - m_model_gpu[l].set(poses[0].c); - - if (m_no_refine || !m_receptor_initialized) - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_grid, authentic_v); - else - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); - } - - for (int i = 0; i < poses.size(); ++i) { - if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; - - m_model_gpu[l].set(poses[i].c); - - // For AD42 intramolecular_energy is equal to 0 - // m_model = m_model_gpu[l]; // Vina::score() will use m_model and - // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; - DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); - std::vector energies = score_gpu(l, intramolecular_energy); - // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); - // Store energy components in current pose - poses[i].e = energies[0]; // specific to each scoring function - poses[i].inter = energies[1] + energies[2]; - poses[i].intra = energies[3] + energies[4] + energies[5]; - poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization - poses[i].conf_independent = energies[6]; // "torsion" - poses[i].unbound = energies[7]; // specific to each scoring function - - if (m_verbosity > 1) { - std::cout << "FINAL ENERGY: \n"; - show_score(energies); - } - } - - // Since pose.e contains the final energy, we have to sort them again - poses.sort(); - - // Now compute RMSD from the best model - // Necessary to do it in two pass for AD4 scoring function - m_model_gpu[l].set(poses[0].c); - best_model = m_model_gpu[l]; - - if (m_verbosity > 0) { - std::cout << '\n'; - std::cout << "mode | affinity | dist from best mode\n"; - std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; - std::cout << "-----+------------+----------+----------\n"; - } - - VINA_FOR_IN(i, poses) { - m_model_gpu[l].set(poses[i].c); - - // Get RMSD between current pose and best_model - const model& r = ref ? ref.get() : best_model; - poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); - poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); - - if (m_verbosity > 0) { - std::cout << std::setw(4) << i + 1 << " " << std::setw(9) - << std::setprecision(4) << poses[i].e; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub - << "\n"; - } - } - - // Clean up by putting back the best pose in model - m_model_gpu[l].set(poses[0].c); - } else { - std::cerr << "WARNING: Could not find any conformations completely within the search " - "space.\n"; - std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " - "those in the flexible side chains.\n"; - std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" - << l << std::endl; - } - // Store results in Vina object - m_poses_gpu[l] = poses; - } -} -void Vina::global_search_gpu_medium(const int exhaustiveness, const int n_poses, const double min_rmsd, - const int max_evals, const int max_step, int num_of_ligands, - unsigned long long seed, const int refine_step, - const bool local_only) { - // Vina search (Monte-carlo and local optimization) - // Check if ff, box and ligand were initialized - if (!m_ligand_initialized) { - std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; - exit(EXIT_FAILURE); - } else if (!m_map_initialized) { - std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; - exit(EXIT_FAILURE); - } else if (exhaustiveness < 1) { - std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; - exit(EXIT_FAILURE); - } - - if (exhaustiveness < m_cpu) { - std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; - } - - double e = 0; - double intramolecular_energy = 0; - const vec authentic_v(1000, 1000, 1000); - model best_model; - boost::optional ref; - std::vector poses_gpu; - output_container poses; // temp output_container - std::stringstream sstm; - rng generator(static_cast(m_seed)); - - // Setup Monte-Carlo search - monte_carlo_template mc; - poses_gpu.resize(num_of_ligands, poses); - - // set global_steps with cutoff, maximun for the first version - sz heuristic = 0; - for (int i = 0; i < num_of_ligands; ++i) { - heuristic - = std::max(heuristic, m_model_gpu[i].num_movable_atoms() - + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); - mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); - } - mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME - // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", - // mc.global_steps, max_step, (unsigned)max_step); - if (max_step > 0 && mc.global_steps > (unsigned)max_step) { - mc.global_steps = (unsigned)max_step; - } - // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); - mc.max_evals = max_evals; - mc.min_rmsd = min_rmsd; - mc.num_saved_mins = n_poses; - mc.hunt_cap = vec(10, 10, 10); - mc.threads_per_ligand = exhaustiveness; - mc.num_of_ligands = num_of_ligands; - mc.thread = exhaustiveness * num_of_ligands; - mc.local_only = local_only; - - // Docking search - sstm << "Performing docking (random seed: " << m_seed << ")"; - doing(sstm.str(), m_verbosity, 0); - auto start = std::chrono::system_clock::now(); - - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, - m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } else { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, - m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } - auto end = std::chrono::system_clock::now(); - std::cout << "Kernel running time: " - << std::chrono::duration_cast(end - start).count() << std::endl; - done(m_verbosity, 1); - - // Docking post-processing and rescoring - m_poses_gpu.resize(num_of_ligands); - non_cache m_non_cache_tmp = m_non_cache; - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); - poses = remove_redundant(poses_gpu[l], min_rmsd); - DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); - - if (!poses.empty()) { - DEBUG_PRINTF("energy=%lf\n", poses[0].e); - DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); - // For the Vina scoring function, we take the intramolecular energy from the best pose - // the order must not change because of non-decreasing g (see paper), but we'll re-sort - // in case g is non strictly increasing - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - // Refine poses if no_refine is false and got receptor - if (!m_no_refine & m_receptor_initialized) { - change g(m_model_gpu[l].get_size()); - quasi_newton quasi_newton_par; - const vec authentic_v(1000, 1000, 1000); - int evalcount = 0; - const fl slope = 1e6; - m_non_cache = m_non_cache_tmp; - m_non_cache.slope = slope; - quasi_newton_par.max_steps - = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); - VINA_FOR_IN(i, poses) { - // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); - const fl slope_orig = m_non_cache.slope; - VINA_FOR(p, refine_step) { - m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); - quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], - m_non_cache, poses[i], g, authentic_v, evalcount); - if (m_non_cache.within(m_model_gpu[l])) break; - } - poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); - if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; - m_non_cache.slope = slope; - } - } - poses.sort(); - // probably for bug very negative score - m_model_gpu[l].set(poses[0].c); - - if (m_no_refine || !m_receptor_initialized) - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_grid, authentic_v); - else - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); - } - - for (int i = 0; i < poses.size(); ++i) { - if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; - - m_model_gpu[l].set(poses[i].c); - - // For AD42 intramolecular_energy is equal to 0 - // m_model = m_model_gpu[l]; // Vina::score() will use m_model and - // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; - DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); - std::vector energies = score_gpu(l, intramolecular_energy); - // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); - // Store energy components in current pose - poses[i].e = energies[0]; // specific to each scoring function - poses[i].inter = energies[1] + energies[2]; - poses[i].intra = energies[3] + energies[4] + energies[5]; - poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization - poses[i].conf_independent = energies[6]; // "torsion" - poses[i].unbound = energies[7]; // specific to each scoring function - - if (m_verbosity > 1) { - std::cout << "FINAL ENERGY: \n"; - show_score(energies); - } - } - - // Since pose.e contains the final energy, we have to sort them again - poses.sort(); - - // Now compute RMSD from the best model - // Necessary to do it in two pass for AD4 scoring function - m_model_gpu[l].set(poses[0].c); - best_model = m_model_gpu[l]; - - if (m_verbosity > 0) { - std::cout << '\n'; - std::cout << "mode | affinity | dist from best mode\n"; - std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; - std::cout << "-----+------------+----------+----------\n"; - } - - VINA_FOR_IN(i, poses) { - m_model_gpu[l].set(poses[i].c); - - // Get RMSD between current pose and best_model - const model& r = ref ? ref.get() : best_model; - poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); - poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); - - if (m_verbosity > 0) { - std::cout << std::setw(4) << i + 1 << " " << std::setw(9) - << std::setprecision(4) << poses[i].e; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub - << "\n"; - } - } - - // Clean up by putting back the best pose in model - m_model_gpu[l].set(poses[0].c); - } else { - std::cerr << "WARNING: Could not find any conformations completely within the search " - "space.\n"; - std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " - "those in the flexible side chains.\n"; - std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" - << l << std::endl; - } - // Store results in Vina object - m_poses_gpu[l] = poses; - } -} -void Vina::global_search_gpu_large(const int exhaustiveness, const int n_poses, const double min_rmsd, - const int max_evals, const int max_step, int num_of_ligands, - unsigned long long seed, const int refine_step, - const bool local_only) { - // Vina search (Monte-carlo and local optimization) - // Check if ff, box and ligand were initialized - if (!m_ligand_initialized) { - std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; - exit(EXIT_FAILURE); - } else if (!m_map_initialized) { - std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; - exit(EXIT_FAILURE); - } else if (exhaustiveness < 1) { - std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; - exit(EXIT_FAILURE); - } - - if (exhaustiveness < m_cpu) { - std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; - } - - double e = 0; - double intramolecular_energy = 0; - const vec authentic_v(1000, 1000, 1000); - model best_model; - boost::optional ref; - std::vector poses_gpu; - output_container poses; // temp output_container - std::stringstream sstm; - rng generator(static_cast(m_seed)); - - // Setup Monte-Carlo search - monte_carlo_template mc; - poses_gpu.resize(num_of_ligands, poses); - - // set global_steps with cutoff, maximun for the first version - sz heuristic = 0; - for (int i = 0; i < num_of_ligands; ++i) { - heuristic - = std::max(heuristic, m_model_gpu[i].num_movable_atoms() - + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); - mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); - } - mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME - // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", - // mc.global_steps, max_step, (unsigned)max_step); - if (max_step > 0 && mc.global_steps > (unsigned)max_step) { - mc.global_steps = (unsigned)max_step; - } - // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); - mc.max_evals = max_evals; - mc.min_rmsd = min_rmsd; - mc.num_saved_mins = n_poses; - mc.hunt_cap = vec(10, 10, 10); - mc.threads_per_ligand = exhaustiveness; - mc.num_of_ligands = num_of_ligands; - mc.thread = exhaustiveness * num_of_ligands; - mc.local_only = local_only; - - // Docking search - sstm << "Performing docking (random seed: " << m_seed << ")"; - doing(sstm.str(), m_verbosity, 0); - auto start = std::chrono::system_clock::now(); - - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, - m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } else { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, - m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } - auto end = std::chrono::system_clock::now(); - std::cout << "Kernel running time: " - << std::chrono::duration_cast(end - start).count() << std::endl; - done(m_verbosity, 1); - - // Docking post-processing and rescoring - m_poses_gpu.resize(num_of_ligands); - non_cache m_non_cache_tmp = m_non_cache; - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); - poses = remove_redundant(poses_gpu[l], min_rmsd); - DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); - - if (!poses.empty()) { - DEBUG_PRINTF("energy=%lf\n", poses[0].e); - DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); - // For the Vina scoring function, we take the intramolecular energy from the best pose - // the order must not change because of non-decreasing g (see paper), but we'll re-sort - // in case g is non strictly increasing - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - // Refine poses if no_refine is false and got receptor - if (!m_no_refine & m_receptor_initialized) { - change g(m_model_gpu[l].get_size()); - quasi_newton quasi_newton_par; - const vec authentic_v(1000, 1000, 1000); - int evalcount = 0; - const fl slope = 1e6; - m_non_cache = m_non_cache_tmp; - m_non_cache.slope = slope; - quasi_newton_par.max_steps - = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); - VINA_FOR_IN(i, poses) { - // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); - const fl slope_orig = m_non_cache.slope; - VINA_FOR(p, refine_step) { - m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); - quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], - m_non_cache, poses[i], g, authentic_v, evalcount); - if (m_non_cache.within(m_model_gpu[l])) break; - } - poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); - if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; - m_non_cache.slope = slope; - } - } - poses.sort(); - // probably for bug very negative score - m_model_gpu[l].set(poses[0].c); - - if (m_no_refine || !m_receptor_initialized) - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_grid, authentic_v); - else - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); - } - - for (int i = 0; i < poses.size(); ++i) { - if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; - - m_model_gpu[l].set(poses[i].c); - - // For AD42 intramolecular_energy is equal to 0 - // m_model = m_model_gpu[l]; // Vina::score() will use m_model and - // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; - DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); - std::vector energies = score_gpu(l, intramolecular_energy); - // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); - // Store energy components in current pose - poses[i].e = energies[0]; // specific to each scoring function - poses[i].inter = energies[1] + energies[2]; - poses[i].intra = energies[3] + energies[4] + energies[5]; - poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization - poses[i].conf_independent = energies[6]; // "torsion" - poses[i].unbound = energies[7]; // specific to each scoring function - - if (m_verbosity > 1) { - std::cout << "FINAL ENERGY: \n"; - show_score(energies); - } - } - - // Since pose.e contains the final energy, we have to sort them again - poses.sort(); - - // Now compute RMSD from the best model - // Necessary to do it in two pass for AD4 scoring function - m_model_gpu[l].set(poses[0].c); - best_model = m_model_gpu[l]; - - if (m_verbosity > 0) { - std::cout << '\n'; - std::cout << "mode | affinity | dist from best mode\n"; - std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; - std::cout << "-----+------------+----------+----------\n"; - } - - VINA_FOR_IN(i, poses) { - m_model_gpu[l].set(poses[i].c); - - // Get RMSD between current pose and best_model - const model& r = ref ? ref.get() : best_model; - poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); - poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); - - if (m_verbosity > 0) { - std::cout << std::setw(4) << i + 1 << " " << std::setw(9) - << std::setprecision(4) << poses[i].e; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub - << "\n"; - } - } - - // Clean up by putting back the best pose in model - m_model_gpu[l].set(poses[0].c); - } else { - std::cerr << "WARNING: Could not find any conformations completely within the search " - "space.\n"; - std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " - "those in the flexible side chains.\n"; - std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" - << l << std::endl; - } - // Store results in Vina object - m_poses_gpu[l] = poses; - } -} -void Vina::global_search_gpu_extra_large(const int exhaustiveness, const int n_poses, const double min_rmsd, - const int max_evals, const int max_step, int num_of_ligands, - unsigned long long seed, const int refine_step, - const bool local_only) { - // Vina search (Monte-carlo and local optimization) - // Check if ff, box and ligand were initialized - if (!m_ligand_initialized) { - std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; - exit(EXIT_FAILURE); - } else if (!m_map_initialized) { - std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; - exit(EXIT_FAILURE); - } else if (exhaustiveness < 1) { - std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; - exit(EXIT_FAILURE); - } - - if (exhaustiveness < m_cpu) { - std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; - } - - double e = 0; - double intramolecular_energy = 0; - const vec authentic_v(1000, 1000, 1000); - model best_model; - boost::optional ref; - std::vector poses_gpu; - output_container poses; // temp output_container - std::stringstream sstm; - rng generator(static_cast(m_seed)); - - // Setup Monte-Carlo search - monte_carlo_template mc; - poses_gpu.resize(num_of_ligands, poses); - - // set global_steps with cutoff, maximun for the first version - sz heuristic = 0; - for (int i = 0; i < num_of_ligands; ++i) { - heuristic - = std::max(heuristic, m_model_gpu[i].num_movable_atoms() - + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); - mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); - } - mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME - // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", - // mc.global_steps, max_step, (unsigned)max_step); - if (max_step > 0 && mc.global_steps > (unsigned)max_step) { - mc.global_steps = (unsigned)max_step; - } - // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); - mc.max_evals = max_evals; - mc.min_rmsd = min_rmsd; - mc.num_saved_mins = n_poses; - mc.hunt_cap = vec(10, 10, 10); - mc.threads_per_ligand = exhaustiveness; - mc.num_of_ligands = num_of_ligands; - mc.thread = exhaustiveness * num_of_ligands; - mc.local_only = local_only; - - // Docking search - sstm << "Performing docking (random seed: " << m_seed << ")"; - doing(sstm.str(), m_verbosity, 0); - auto start = std::chrono::system_clock::now(); - - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, - m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } else { - mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, - m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); - } - auto end = std::chrono::system_clock::now(); - std::cout << "Kernel running time: " - << std::chrono::duration_cast(end - start).count() << std::endl; - done(m_verbosity, 1); - - // Docking post-processing and rescoring - m_poses_gpu.resize(num_of_ligands); - non_cache m_non_cache_tmp = m_non_cache; - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); - poses = remove_redundant(poses_gpu[l], min_rmsd); - DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); - - if (!poses.empty()) { - DEBUG_PRINTF("energy=%lf\n", poses[0].e); - DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); - // For the Vina scoring function, we take the intramolecular energy from the best pose - // the order must not change because of non-decreasing g (see paper), but we'll re-sort - // in case g is non strictly increasing - if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - // Refine poses if no_refine is false and got receptor - if (!m_no_refine & m_receptor_initialized) { - change g(m_model_gpu[l].get_size()); - quasi_newton quasi_newton_par; - const vec authentic_v(1000, 1000, 1000); - int evalcount = 0; - const fl slope = 1e6; - m_non_cache = m_non_cache_tmp; - m_non_cache.slope = slope; - quasi_newton_par.max_steps - = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); - VINA_FOR_IN(i, poses) { - // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); - const fl slope_orig = m_non_cache.slope; - VINA_FOR(p, refine_step) { - m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); - quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], - m_non_cache, poses[i], g, authentic_v, evalcount); - if (m_non_cache.within(m_model_gpu[l])) break; - } - poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); - if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; - m_non_cache.slope = slope; - } - } - poses.sort(); - // probably for bug very negative score - m_model_gpu[l].set(poses[0].c); - - if (m_no_refine || !m_receptor_initialized) - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_grid, authentic_v); - else - intramolecular_energy = m_model_gpu[l].eval_intramolecular( - m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); - } - - for (int i = 0; i < poses.size(); ++i) { - if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; - - m_model_gpu[l].set(poses[i].c); - - // For AD42 intramolecular_energy is equal to 0 - // m_model = m_model_gpu[l]; // Vina::score() will use m_model and - // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; - DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); - std::vector energies = score_gpu(l, intramolecular_energy); - // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); - // Store energy components in current pose - poses[i].e = energies[0]; // specific to each scoring function - poses[i].inter = energies[1] + energies[2]; - poses[i].intra = energies[3] + energies[4] + energies[5]; - poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization - poses[i].conf_independent = energies[6]; // "torsion" - poses[i].unbound = energies[7]; // specific to each scoring function - - if (m_verbosity > 1) { - std::cout << "FINAL ENERGY: \n"; - show_score(energies); - } - } - - // Since pose.e contains the final energy, we have to sort them again - poses.sort(); - - // Now compute RMSD from the best model - // Necessary to do it in two pass for AD4 scoring function - m_model_gpu[l].set(poses[0].c); - best_model = m_model_gpu[l]; - - if (m_verbosity > 0) { - std::cout << '\n'; - std::cout << "mode | affinity | dist from best mode\n"; - std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; - std::cout << "-----+------------+----------+----------\n"; - } - - VINA_FOR_IN(i, poses) { - m_model_gpu[l].set(poses[i].c); - - // Get RMSD between current pose and best_model - const model& r = ref ? ref.get() : best_model; - poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); - poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); - - if (m_verbosity > 0) { - std::cout << std::setw(4) << i + 1 << " " << std::setw(9) - << std::setprecision(4) << poses[i].e; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub - << "\n"; - } - } - - // Clean up by putting back the best pose in model - m_model_gpu[l].set(poses[0].c); - } else { - std::cerr << "WARNING: Could not find any conformations completely within the search " - "space.\n"; - std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " - "those in the flexible side chains.\n"; - std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" - << l << std::endl; - } - // Store results in Vina object - m_poses_gpu[l] = poses; - } -} Vina::~Vina() { // OpenBabel::OBMol m_mol; // model and poses diff --git a/unidock/src/lib/vina.h b/unidock/src/lib/vina.h index 45636bf3..591de062 100644 --- a/unidock/src/lib/vina.h +++ b/unidock/src/lib/vina.h @@ -151,28 +151,209 @@ class Vina { const int max_step = 0, int num_of_ligands = 1, unsigned long long seed = 181129, const int refine_step = 5, const bool local_only = false); - void global_search_gpu_small(const int exhaustiveness = 8, const int n_poses = 20, - const double min_rmsd = 1.0, const int max_evals = 0, - const int max_step = 0, int num_of_ligands = 1, - unsigned long long seed = 181129, const int refine_step = 5, - const bool local_only = false); - void global_search_gpu_medium(const int exhaustiveness = 8, const int n_poses = 20, - const double min_rmsd = 1.0, const int max_evals = 0, - const int max_step = 0, int num_of_ligands = 1, - unsigned long long seed = 181129, const int refine_step = 5, - const bool local_only = false); - void global_search_gpu_large(const int exhaustiveness = 8, const int n_poses = 20, - const double min_rmsd = 1.0, const int max_evals = 0, - const int max_step = 0, int num_of_ligands = 1, - unsigned long long seed = 181129, const int refine_step = 5, - const bool local_only = false); - void global_search_gpu_extra_large(const int exhaustiveness = 8, const int n_poses = 20, + template + void global_search_gpu(const int exhaustiveness = 8, const int n_poses = 20, const double min_rmsd = 1.0, const int max_evals = 0, const int max_step = 0, int num_of_ligands = 1, unsigned long long seed = 181129, const int refine_step = 5, - const bool local_only = false); - + const bool local_only = false){ + // Vina search (Monte-carlo and local optimization) + // Check if ff, box and ligand were initialized + if (!m_ligand_initialized) { + std::cerr << "ERROR: Cannot do the global search. Ligand(s) was(ere) not initialized.\n"; + exit(EXIT_FAILURE); + } else if (!m_map_initialized) { + std::cerr << "ERROR: Cannot do the global search. Affinity maps were not initialized.\n"; + exit(EXIT_FAILURE); + } else if (exhaustiveness < 1) { + std::cerr << "ERROR: Exhaustiveness must be 1 or greater"; + exit(EXIT_FAILURE); + } + + if (exhaustiveness < m_cpu) { + std::cerr << "WARNING: At low exhaustiveness, it may be impossible to utilize all CPUs.\n"; + } + + double e = 0; + double intramolecular_energy = 0; + const vec authentic_v(1000, 1000, 1000); + model best_model; + boost::optional ref; + std::vector poses_gpu; + output_container poses; // temp output_container + std::stringstream sstm; + rng generator(static_cast(m_seed)); + + // Setup Monte-Carlo search + monte_carlo_template mc; + poses_gpu.resize(num_of_ligands, poses); + + // set global_steps with cutoff, maximun for the first version + sz heuristic = 0; + for (int i = 0; i < num_of_ligands; ++i) { + heuristic + = std::max(heuristic, m_model_gpu[i].num_movable_atoms() + + 10 * m_model_gpu[i].get_size().num_degrees_of_freedom()); + mc.local_steps = unsigned((25 + m_model_gpu[i].num_movable_atoms()) / 3); + } + mc.global_steps = unsigned(70 * 3 * (50 + heuristic) / 2); // 2 * 70 -> 8 * 20 // FIXME + // DEBUG_PRINTF("mc.global_steps = %u, max_step = %d, ��unsigned)max_step=%u\n", + // mc.global_steps, max_step, (unsigned)max_step); + if (max_step > 0 && mc.global_steps > (unsigned)max_step) { + mc.global_steps = (unsigned)max_step; + } + // DEBUG_PRINTF("final mc.global_steps = %u\n", mc.global_steps); + mc.max_evals = max_evals; + mc.min_rmsd = min_rmsd; + mc.num_saved_mins = n_poses; + mc.hunt_cap = vec(10, 10, 10); + mc.threads_per_ligand = exhaustiveness; + mc.num_of_ligands = num_of_ligands; + mc.thread = exhaustiveness * num_of_ligands; + mc.local_only = local_only; + + // Docking search + sstm << "Performing docking (random seed: " << m_seed << ")"; + doing(sstm.str(), m_verbosity, 0); + auto start = std::chrono::system_clock::now(); + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_grid, + m_grid.corner1(), m_grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } else { + mc.do_docking(m_model_gpu, poses_gpu, m_precalculated_byatom_gpu, m_data_list_gpu, m_ad4grid, + m_ad4grid.corner1(), m_ad4grid.corner2(), generator, m_verbosity, seed, bias_batch_list); + } + auto end = std::chrono::system_clock::now(); + std::cout << "Kernel running time: " + << std::chrono::duration_cast(end - start).count() << std::endl; + done(m_verbosity, 1); + + // Docking post-processing and rescoring + m_poses_gpu.resize(num_of_ligands); + non_cache m_non_cache_tmp = m_non_cache; + + for (int l = 0; l < num_of_ligands; ++l) { + DEBUG_PRINTF("num_output_poses before remove=%lu\n", poses_gpu[l].size()); + poses = remove_redundant(poses_gpu[l], min_rmsd); + DEBUG_PRINTF("num_output_poses=%lu\n", poses.size()); + + if (!poses.empty()) { + DEBUG_PRINTF("energy=%lf\n", poses[0].e); + DEBUG_PRINTF("vina: poses not empty, poses.size()=%lu\n", poses.size()); + // For the Vina scoring function, we take the intramolecular energy from the best pose + // the order must not change because of non-decreasing g (see paper), but we'll re-sort + // in case g is non strictly increasing + if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { + // Refine poses if no_refine is false and got receptor + if (!m_no_refine & m_receptor_initialized) { + change g(m_model_gpu[l].get_size()); + quasi_newton quasi_newton_par; + const vec authentic_v(1000, 1000, 1000); + int evalcount = 0; + const fl slope = 1e6; + m_non_cache = m_non_cache_tmp; + m_non_cache.slope = slope; + quasi_newton_par.max_steps + = unsigned((25 + m_model_gpu[l].num_movable_atoms()) / 3); + VINA_FOR_IN(i, poses) { + // DEBUG_PRINTF("poses i score=%lf\n", poses[i].e); + const fl slope_orig = m_non_cache.slope; + VINA_FOR(p, refine_step) { + m_non_cache.slope = 100 * std::pow(10.0, 2.0 * p); + quasi_newton_par(m_model_gpu[l], m_precalculated_byatom_gpu[l], + m_non_cache, poses[i], g, authentic_v, evalcount); + if (m_non_cache.within(m_model_gpu[l])) break; + } + poses[i].coords = m_model_gpu[l].get_heavy_atom_movable_coords(); + if (!m_non_cache.within(m_model_gpu[l])) poses[i].e = max_fl; + m_non_cache.slope = slope; + } + } + poses.sort(); + // probably for bug very negative score + m_model_gpu[l].set(poses[0].c); + + if (m_no_refine || !m_receptor_initialized) + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_grid, authentic_v); + else + intramolecular_energy = m_model_gpu[l].eval_intramolecular( + m_precalculated_byatom_gpu[l], m_non_cache, authentic_v); + } + + for (int i = 0; i < poses.size(); ++i) { + if (m_verbosity > 1) std::cout << "ENERGY FROM SEARCH: " << poses[i].e << "\n"; + + m_model_gpu[l].set(poses[i].c); + + // For AD42 intramolecular_energy is equal to 0 + // m_model = m_model_gpu[l]; // Vina::score() will use m_model and + // m_precalculated_byatom m_precalculated_byatom = m_precalculated_byatom_gpu[l]; + DEBUG_PRINTF("intramolecular_energy=%f\n", intramolecular_energy); + std::vector energies = score_gpu(l, intramolecular_energy); + // DEBUG_PRINTF("energies.size()=%d\n", energies.size()); + // Store energy components in current pose + poses[i].e = energies[0]; // specific to each scoring function + poses[i].inter = energies[1] + energies[2]; + poses[i].intra = energies[3] + energies[4] + energies[5]; + poses[i].total = poses[i].inter + poses[i].intra; // cost function for optimization + poses[i].conf_independent = energies[6]; // "torsion" + poses[i].unbound = energies[7]; // specific to each scoring function + + if (m_verbosity > 1) { + std::cout << "FINAL ENERGY: \n"; + show_score(energies); + } + } + + // Since pose.e contains the final energy, we have to sort them again + poses.sort(); + + // Now compute RMSD from the best model + // Necessary to do it in two pass for AD4 scoring function + m_model_gpu[l].set(poses[0].c); + best_model = m_model_gpu[l]; + + if (m_verbosity > 0) { + std::cout << '\n'; + std::cout << "mode | affinity | dist from best mode\n"; + std::cout << " | (kcal/mol) | rmsd l.b.| rmsd u.b.\n"; + std::cout << "-----+------------+----------+----------\n"; + } + + VINA_FOR_IN(i, poses) { + m_model_gpu[l].set(poses[i].c); + + // Get RMSD between current pose and best_model + const model& r = ref ? ref.get() : best_model; + poses[i].lb = m_model_gpu[l].rmsd_lower_bound(r); + poses[i].ub = m_model_gpu[l].rmsd_upper_bound(r); + + if (m_verbosity > 0) { + std::cout << std::setw(4) << i + 1 << " " << std::setw(9) + << std::setprecision(4) << poses[i].e; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; + std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub + << "\n"; + } + } + + // Clean up by putting back the best pose in model + m_model_gpu[l].set(poses[0].c); + } else { + std::cerr << "WARNING: Could not find any conformations completely within the search " + "space.\n"; + std::cerr << "WARNING: Check that it is large enough for all movable atoms, including " + "those in the flexible side chains.\n"; + std::cerr << "WARNING: Or could not successfully parse PDBQT input file of ligand #" + << l << std::endl; + } + // Store results in Vina object + m_poses_gpu[l] = poses; + } +} + std::string get_poses(int how_many = 9, double energy_range = 3.0); std::string get_sdf_poses(int how_many = 9, double energy_range = 3.0); std::string get_poses_gpu(int ligand_id, int how_many = 9, double energy_range = 3.0); diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index 6e7c56fa..318b5d34 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -250,6 +250,7 @@ void template_batch_docking(Vina &v,std::vector &all_ligands,std::v << "ms" << std::endl; } } + template void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, @@ -307,7 +308,7 @@ void template_batch_docking(Vina &v,std::vector &all_ligands,std::v } v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, batch_ligand_names.size(), (unsigned long long)seed, refine_step, local_only); @@ -377,7 +378,7 @@ void template_batch_docking(Vina &v,std::vector &all_l } } v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu_small(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, batch_ligand_names.size(), (unsigned long long)seed, refine_step, local_only); v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); @@ -444,7 +445,7 @@ void template_batch_docking(Vina &v,std::vector &all_ } } v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu_medium(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, batch_ligand_names.size(), (unsigned long long)seed, refine_step, local_only); v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); @@ -511,7 +512,7 @@ void template_batch_docking(Vina &v,std::vector &all_l } } v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu_large(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, batch_ligand_names.size(), (unsigned long long)seed, refine_step, local_only); v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); @@ -578,7 +579,7 @@ void template_batch_docking(Vina &v,std::vector & } } v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu_extra_large(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, + v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, batch_ligand_names.size(), (unsigned long long)seed, refine_step, local_only); v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); From 2a999d9cb25ddb1bd3536c3502ba4c513480931a Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Fri, 9 Feb 2024 15:59:26 +0800 Subject: [PATCH 13/47] create issue templates (#18) * create issue templates * Create CONTRIBUTING.md --- .github/CONTRIBUTING.md | 63 +++++++++++++++++++++++ .github/ISSUE_TEMPLATE/bug_report.md | 26 ++++++++++ .github/ISSUE_TEMPLATE/custom.md | 10 ++++ .github/ISSUE_TEMPLATE/feature_request.md | 20 +++++++ 4 files changed, 119 insertions(+) create mode 100644 .github/CONTRIBUTING.md create mode 100644 .github/ISSUE_TEMPLATE/bug_report.md create mode 100644 .github/ISSUE_TEMPLATE/custom.md create mode 100644 .github/ISSUE_TEMPLATE/feature_request.md diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md new file mode 100644 index 00000000..ebf182eb --- /dev/null +++ b/.github/CONTRIBUTING.md @@ -0,0 +1,63 @@ +# Contribution Guidelines + +Thank you for your interest in contributing to Uni-Dock! We value your time and effort, and aim to make the contribution process enjoyable and efficient. To ensure consistency and maintainability, please follow these guidelines when submitting your contributions. + +## Troubleshooting + +If you encountered problems using Uni-Dock, please refer to our GitHub [issue tracker](https://github.com/dptech-corp/Uni-Dock/issues), and check if it is a known problem. +If you found a bug, you can help us improve by [submitting a new issue](https://github.com/dptech-corp/Uni-Dock/issues/new) to our GitHub Repository. Provide a clear and concise title and description, including steps to reproduce the issue (if applicable) and any relevant context. +Even better, you can submit a Pull Request with a patch. + +## Feature requests + +We highly appreciate your contributions, and would like to help you crafting the changes and making contributions to the community. +If you would like to implement a new feature, please **submit a feature requesting issue with a proposal for your work first**. +This help fitting your ideas and work with the development road map well, coordinating our efforts, and avoiding duplication of work. + +## Submitting a Pull Request + +**Please fork your own copy of the Uni-Dock repository, and draft your changes there.** Once the modified codes work as expected, please submit a pull request to merge your contributions. + +1. [Fork](https://docs.github.com/en/github/getting-started-with-github/fork-a-repo) the [Uni-Dock repository](https://github.com/dptech-corp/Uni-Dock). If you already had an existing fork, [sync](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/working-with-forks/syncing-a-fork) the fork to keep your modification up-to-date. + +2. Pull your forked repository, create a new git branch, and make your changes in it: + + ```shell + git checkout -b bug-fix + ``` + +3. Coding your patch and commit the changes. + +4. Push your branch to GitHub: + + ```shell + git push origin my-fix-branch + ``` + +5. On GitHub, create a pull request (PR) from your bug-fix branch targeting `dptech-corp/Uni-Dock`. + +6. After your pull request is merged, you can safely delete your branch and sync the changes from the main (upstream) repository: + +- Delete the remote branch on GitHub either [through the GitHub web UI](https://docs.github.com/en/repositories/configuring-branches-and-merges-in-your-repository/managing-branches-in-your-repository/deleting-and-restoring-branches-in-a-pull-request#deleting-a-branch-used-for-a-pull-request) or your local shell as follows: + + ```shell + git push origin --delete my-fix-branch + ``` + +- Check out the master branch: + + ```shell + git checkout develop -f + ``` + +- Delete the local branch: + + ```shell + git branch -D my-fix-branch + ``` + +- Update your master with the latest upstream version: + + ```shell + git pull --ff upstream develop + ``` diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md new file mode 100644 index 00000000..e0d28a6d --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -0,0 +1,26 @@ +--- +name: Bug report +about: Create a report to help us improve +title: '' +labels: bug +assignees: '' + +--- + +**Describe the bug** +A clear and concise description of what the bug is. + +**To Reproduce** +Steps to reproduce the behavior. +Please provide necessary information including input file, running commands, error log, etc. + +**Expected behavior** +A clear and concise description of what you expected to happen. + +**Environment (please complete the following information):** + - CUDA version + - GPU model + - Uni-Dock version + +**Additional context** +Add any other context about the problem here. diff --git a/.github/ISSUE_TEMPLATE/custom.md b/.github/ISSUE_TEMPLATE/custom.md new file mode 100644 index 00000000..48d5f81f --- /dev/null +++ b/.github/ISSUE_TEMPLATE/custom.md @@ -0,0 +1,10 @@ +--- +name: Custom issue template +about: Describe this issue template's purpose here. +title: '' +labels: '' +assignees: '' + +--- + + diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md new file mode 100644 index 00000000..19f88137 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -0,0 +1,20 @@ +--- +name: Feature request +about: Suggest an idea for this project +title: '' +labels: enhancement +assignees: '' + +--- + +**Is your feature request related to a problem? Please describe.** +A clear and concise description of what the problem is. + +**Describe the solution you'd like** +A clear and concise description of what you want to happen. + +**Describe alternatives you've considered** +A clear and concise description of any alternative solutions or features you've considered. + +**Additional context** +Add any other context or screenshots about the feature request here. From bf7e9864335133c6231f82f2de263764e9a0780a Mon Sep 17 00:00:00 2001 From: dp-yuanyn <139571209+dp-yuanyn@users.noreply.github.com> Date: Sat, 10 Feb 2024 01:26:49 +0800 Subject: [PATCH 14/47] refactor of unidock_tools (#19) * unidock tools 2 * unidock and mcdock runner * fix unidock pipeline runner * fix mcdock * main entry * fix savedir name * feat:pdb2pdbqt and ligprep module * build:use toml * fix toml * fix: package data * fix: toml package data --- .gitignore | 1 + unidock_tools/Dockerfile | 30 ++ unidock_tools/pyproject.toml | 39 ++ unidock_tools/setup.py | 19 - unidock_tools/unidock_tools/__init__.py | 4 +- .../__init__.py | 0 .../unidock_tools/application/base.py | 8 + .../unidock_tools/application/ligprep.py | 82 +++++ .../unidock_tools/application/mcdock.py | 264 ++++++++++++++ .../unidock_tools/application/pdb2pdbqt.py | 27 ++ .../unidock_tools/application/unidock.py | 310 ++++++++++++++++ unidock_tools/unidock_tools/data/__init__.py | 0 .../data/docking/AD4.1_bound.dat | 121 +++++++ .../unidock_tools/data/docking/__init__.py | 0 .../unidock_tools/generate_bias/__init__.py | 1 - .../unidock_tools/generate_bias/bias.py | 34 -- .../unidock_tools/ligand_prepare/__init__.py | 2 - .../unidock_tools/ligand_prepare/atom_type.py | 40 --- .../ligand_prepare/rotatable_bond.py | 33 -- .../unidock_tools/ligand_prepare/utils.py | 149 -------- unidock_tools/unidock_tools/main.py | 36 ++ .../unidock_tools/modules/__init__.py | 0 .../unidock_tools/modules/confgen/__init__.py | 1 + .../unidock_tools/modules/confgen/base.py | 12 + .../unidock_tools/modules/confgen/cdpkit.py | 59 +++ .../unidock_tools/modules/confgen/confgen.py | 25 ++ .../unidock_tools/modules/confgen/obabel.py | 64 ++++ .../unidock_tools/modules/docking/__init__.py | 1 + .../unidock_tools/modules/docking/unidock.py | 252 +++++++++++++ .../modules/ligand_prep/__init__.py | 1 + .../ligand_prep/torsion_tree.py} | 308 ++++++++-------- .../modules/protein_prep/__init__.py | 1 + .../modules/protein_prep/pdb2pdbqt.py | 110 ++++++ .../protein_prepare/protein_prepare.py | 58 --- .../protein_prepare/receptor_pdb_reader.py | 155 -------- .../templates/tleap_protein_template.in | 7 - unidock_tools/unidock_tools/unidock.py | 340 ------------------ unidock_tools/unidock_tools/utils/__init__.py | 3 + unidock_tools/unidock_tools/utils/logger.py | 37 ++ .../unidock_tools/utils/mol_group.py | 127 +++++++ .../unidock_tools/utils/rdkit_helper.py | 49 +++ unidock_tools/unidock_tools/utils/string.py | 26 ++ 42 files changed, 1849 insertions(+), 987 deletions(-) create mode 100644 unidock_tools/Dockerfile create mode 100644 unidock_tools/pyproject.toml delete mode 100644 unidock_tools/setup.py rename unidock_tools/unidock_tools/{protein_prepare => application}/__init__.py (100%) create mode 100644 unidock_tools/unidock_tools/application/base.py create mode 100644 unidock_tools/unidock_tools/application/ligprep.py create mode 100644 unidock_tools/unidock_tools/application/mcdock.py create mode 100644 unidock_tools/unidock_tools/application/pdb2pdbqt.py create mode 100644 unidock_tools/unidock_tools/application/unidock.py create mode 100644 unidock_tools/unidock_tools/data/__init__.py create mode 100644 unidock_tools/unidock_tools/data/docking/AD4.1_bound.dat create mode 100644 unidock_tools/unidock_tools/data/docking/__init__.py delete mode 100644 unidock_tools/unidock_tools/generate_bias/__init__.py delete mode 100644 unidock_tools/unidock_tools/generate_bias/bias.py delete mode 100644 unidock_tools/unidock_tools/ligand_prepare/__init__.py delete mode 100644 unidock_tools/unidock_tools/ligand_prepare/atom_type.py delete mode 100644 unidock_tools/unidock_tools/ligand_prepare/rotatable_bond.py delete mode 100644 unidock_tools/unidock_tools/ligand_prepare/utils.py create mode 100644 unidock_tools/unidock_tools/main.py create mode 100644 unidock_tools/unidock_tools/modules/__init__.py create mode 100644 unidock_tools/unidock_tools/modules/confgen/__init__.py create mode 100644 unidock_tools/unidock_tools/modules/confgen/base.py create mode 100644 unidock_tools/unidock_tools/modules/confgen/cdpkit.py create mode 100644 unidock_tools/unidock_tools/modules/confgen/confgen.py create mode 100644 unidock_tools/unidock_tools/modules/confgen/obabel.py create mode 100644 unidock_tools/unidock_tools/modules/docking/__init__.py create mode 100644 unidock_tools/unidock_tools/modules/docking/unidock.py create mode 100644 unidock_tools/unidock_tools/modules/ligand_prep/__init__.py rename unidock_tools/unidock_tools/{ligand_prepare/topology_builder.py => modules/ligand_prep/torsion_tree.py} (64%) create mode 100644 unidock_tools/unidock_tools/modules/protein_prep/__init__.py create mode 100644 unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py delete mode 100644 unidock_tools/unidock_tools/protein_prepare/protein_prepare.py delete mode 100644 unidock_tools/unidock_tools/protein_prepare/receptor_pdb_reader.py delete mode 100644 unidock_tools/unidock_tools/protein_prepare/templates/tleap_protein_template.in delete mode 100644 unidock_tools/unidock_tools/unidock.py create mode 100644 unidock_tools/unidock_tools/utils/__init__.py create mode 100644 unidock_tools/unidock_tools/utils/logger.py create mode 100644 unidock_tools/unidock_tools/utils/mol_group.py create mode 100644 unidock_tools/unidock_tools/utils/rdkit_helper.py create mode 100644 unidock_tools/unidock_tools/utils/string.py diff --git a/.gitignore b/.gitignore index aa622628..a5f84b5b 100644 --- a/.gitignore +++ b/.gitignore @@ -5,6 +5,7 @@ build/ test/ligands test/results .vscode +.idea unidock/build/ unidock/example/screening_test/indata unidock/example/screening_test/result diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile new file mode 100644 index 00000000..344fe44b --- /dev/null +++ b/unidock_tools/Dockerfile @@ -0,0 +1,30 @@ +FROM registry.dp.tech/dp/vina_pipeline:unidock_v1.1_240130_hbond + +RUN apt-get install wget vim zip unzip git -y +RUN wget -q -P /tmp \ + https://repo.anaconda.com/miniconda/Miniconda3-py310_23.5.2-0-Linux-x86_64.sh \ + && bash /tmp/Miniconda3-py310_23.5.2-0-Linux-x86_64.sh -b -p /opt/conda \ + && rm /tmp/Miniconda3-py310_23.5.2-0-Linux-x86_64.sh +ENV PATH /opt/conda/bin:$PATH + +# RUN conda config --set show_channel_urls yes && \ +# echo -e "\ +# channels: \n\ +# - defaults \n\ +# show_channel_urls: true \n\ +# default_channels: \n\ +# - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main \n\ +# - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/r \n\ +# - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/msys2 \n\ +# custom_channels: \n\ +# conda-forge: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ +# msys2: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ +# bioconda: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ +# menpo: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ +# pytorch: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ +# pytorch-lts: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ +# simpleitk: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ +# " > ~/.condarc && conda clean -i && pip config set global.index-url https://mirrors.aliyun.com/pypi/simple/ + +RUN conda update -y -c conda-forge conda && conda install -y mamba -c conda-forge +RUN mamba install -y ipython -c conda-forge diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml new file mode 100644 index 00000000..c76e81d7 --- /dev/null +++ b/unidock_tools/pyproject.toml @@ -0,0 +1,39 @@ +[build-system] +requires = [ "setuptools" ] +build-backend = "setuptools.build_meta" + +[project] +name = "unidock_tools" +version = "0.0.1" +#dynamic = [ "version" ] +keywords = [ "Docking" ] +authors = [ + { name = "Yannan Yuan", email = "yuanyn@dp.tech" }, + { name = "Hang Zheng", email = "zhengh@dp.tech" } +] +description = "Several docking-related applications based on Uni-Dock." +readme = "README.md" +requires-python = ">=3.8" +license = { file = "LICENSE" } +classifiers = [ + "Programming Language :: Python :: 3", + "Environment :: GPU :: NVIDIA CUDA", + "License :: OSI Approved :: Apache Software License", +] +#dependencies = [ +# "rdkit", +# "networkx", +#] + +[tool.setuptools.package-data] +"*" = ["*.dat"] + +[project.urls] +Homepage = "https://github.com/dptech-corp/Uni-Dock" +Repository = "https://github.com/dptech-corp/Uni-Dock.git" + +[project.scripts] +unidocktools = "unidock_tools.main:main_cli" + +#[project.entry-points."unidocktools"] +#unidocktools = "unidock_tools.main:main_cli" \ No newline at end of file diff --git a/unidock_tools/setup.py b/unidock_tools/setup.py deleted file mode 100644 index 95156158..00000000 --- a/unidock_tools/setup.py +++ /dev/null @@ -1,19 +0,0 @@ -from setuptools import setup, find_packages - -setup( - name='unidock_tools', - version='1.1.2', - author="DP Technology", - author_email="yanghe@dp.tech", - url='https://github.com/UR-Free/unidock_tools', - description="A data processing tool for Uni-Dock input and output", - packages=find_packages(), - install_requires=['rdkit', 'networkx', 'numpy'], - include_package_data=True, - - entry_points={ - 'console_scripts': [ - 'Unidock = unidock_tools.unidock:main', - ], - }, -) diff --git a/unidock_tools/unidock_tools/__init__.py b/unidock_tools/unidock_tools/__init__.py index 0c9ae27f..4d22fcdc 100644 --- a/unidock_tools/unidock_tools/__init__.py +++ b/unidock_tools/unidock_tools/__init__.py @@ -1 +1,3 @@ -from .unidock import UniDock \ No newline at end of file +from unidock_tools.utils import init_logging + +init_logging() diff --git a/unidock_tools/unidock_tools/protein_prepare/__init__.py b/unidock_tools/unidock_tools/application/__init__.py similarity index 100% rename from unidock_tools/unidock_tools/protein_prepare/__init__.py rename to unidock_tools/unidock_tools/application/__init__.py diff --git a/unidock_tools/unidock_tools/application/base.py b/unidock_tools/unidock_tools/application/base.py new file mode 100644 index 00000000..fea941b6 --- /dev/null +++ b/unidock_tools/unidock_tools/application/base.py @@ -0,0 +1,8 @@ +from abc import ABC, abstractmethod + + +class Base(ABC): + @abstractmethod + def check_dependencies(self) -> bool: + """ Check ligand type by file path """ + pass diff --git a/unidock_tools/unidock_tools/application/ligprep.py b/unidock_tools/unidock_tools/application/ligprep.py new file mode 100644 index 00000000..867865fc --- /dev/null +++ b/unidock_tools/unidock_tools/application/ligprep.py @@ -0,0 +1,82 @@ +from typing import List, Tuple +from pathlib import Path +import os +from functools import partial +from multiprocessing import Pool +import logging +import argparse +from rdkit import Chem + +from unidock_tools.modules.ligand_prep import TopologyBuilder + + +def iter_ligands(ligands: List[Path], batch_size: int = 1200, + use_file_name: bool = False) -> List[Tuple[Chem.Mol, str]]: + curr_mol_name_list = [] + for ligand in ligands: + mols = list(Chem.SDMolSupplier(str(ligand), removeHs=False)) + for i, mol in enumerate(mols): + if not use_file_name and mol.HasProp("_Name") and mol.GetProp("_Name").strip(): + name = mol.GetProp("_Name").strip() + else: + name = f"{ligand.stem}_{i}" if len(mols) > 1 else ligand.stem + curr_mol_name_list.append((mol, name)) + if len(curr_mol_name_list) > batch_size: + yield curr_mol_name_list + curr_mol_name_list = [] + if len(curr_mol_name_list) > 0: + yield curr_mol_name_list + return + + +def ligprep(mol_name_tup: Tuple[Chem.Mol, str], savedir: Path): + mol, name = mol_name_tup + tb = TopologyBuilder(mol) + tb.build_molecular_graph() + tb.write_sdf_file(os.path.join(savedir, f"{name}.sdf")) + +def main(args: dict): + ligands = [] + if args["ligands"]: + for lig in args["ligands"]: + if not Path(lig).exists(): + logging.error(f"Cannot find {lig}") + continue + ligands.append(Path(lig).resolve()) + if args["ligand_index"]: + with open(args["ligand_index"], "r") as f: + for line in f.readlines(): + if not Path(line.strip()).exists(): + logging.error(f"Cannot find {line.strip()}") + continue + ligands.append(Path(line.strip()).resolve()) + + for mol_name_tup_list in iter_ligands(ligands, args["batch_size"], args["use_file_name"]): + with Pool(os.cpu_count()) as pool: + pool.map(partial(ligprep, savedir=args["savedir"]), mol_name_tup_list) + + +def get_parser() -> argparse.ArgumentParser: + parser = argparse.ArgumentParser() + parser.add_argument("-l", "--ligands", type=lambda s: s.split(','), default=None, + help="Ligand file in sdf format. Specify multiple files separated by commas.") + parser.add_argument("-i", "--ligand_index", type=str, default="", + help="A text file containing the path of ligand files in sdf format.") + parser.add_argument("-sd", "--savedir", type=str, default="ligprep_results", + help="Save directory. Default: 'MultiConfDock-Result'.") + parser.add_argument("-bs", "--batch_size", type=int, default=1200, + help="Batch size for docking. Default: 1200.") + parser.add_argument("-ufn", "--use_file_name", action="store_true", + help="use file name for output sdf file, instead of molecule name.") + return parser + + +def main_cli(): + parser = get_parser() + args = parser.parse_args().__dict__ + logging.info(f"[Params] {args}") + main(args) + + +if __name__ == "__main__": + main_cli() diff --git a/unidock_tools/unidock_tools/application/mcdock.py b/unidock_tools/unidock_tools/application/mcdock.py new file mode 100644 index 00000000..9a960796 --- /dev/null +++ b/unidock_tools/unidock_tools/application/mcdock.py @@ -0,0 +1,264 @@ +from typing import List +from pathlib import Path +import os +import time +import shutil +import argparse +import logging + +from unidock_tools.utils import time_logger, randstr +from unidock_tools.modules.confgen import generate_conf +from .unidock import UniDock + + +class MultiConfDock(UniDock): + def __init__(self, + receptor: Path, + ligands: List[Path], + center_x: float, + center_y: float, + center_z: float, + size_x: float = 22.5, + size_y: float = 22.5, + size_z: float = 22.5, + gen_conf: bool = True, + max_nconf: int = 1000, + min_rmsd: float = 0.5, + workdir: Path = Path("UniDock"), + ): + """ + Initializes a MultiConfDock object. + + Args: + receptor (Path): Path to the receptor file in pdbqt format. + ligands (List[Path]): List of paths to the ligand files in sdf format. + center_x (float): X-coordinate of the center of the docking box. + center_y (float): Y-coordinate of the center of the docking box. + center_z (float): Z-coordinate of the center of the docking box. + size_x (float, optional): Size of the docking box in the x-dimension. Defaults to 22.5. + size_y (float, optional): Size of the docking box in the y-dimension. Defaults to 22.5. + size_z (float, optional): Size of the docking box in the z-dimension. Defaults to 22.5. + workdir (Path, optional): Path to the working directory. Defaults to Path("MultiConfDock"). + """ + super(MultiConfDock, self).__init__(receptor=receptor, ligands=ligands, + center_x=center_x, center_y=center_y, center_z=center_z, + size_x=size_x, size_y=size_y, size_z=size_z, + workdir=workdir) + self.check_dependencies() + if gen_conf: + self.generate_conformation(max_nconf=max_nconf, min_rmsd=min_rmsd) + + def check_dependencies(self): + """ + Checks if all dependencies are installed. + """ + if not shutil.which("confgen") and not shutil.which("obabel"): + raise ModuleNotFoundError("To run MultiConfDock, you need to install CDPKit confgen or OpenBabel") + + @time_logger + def generate_conformation(self, + max_nconf: int = 1000, + min_rmsd: float = 0.5): + for idx, mol in enumerate(self.mol_group): + prefix = mol.get_prop("file_prefix", "") + gen_mol_confs = generate_conf(mol.get_first_mol(), name=prefix, + max_num_confs_per_ligand=max_nconf, + min_rmsd=min_rmsd) + self.mol_group.update_mol_confs(idx, gen_mol_confs) + + +def main(args: dict): + workdir = Path(args["workdir"]).resolve() + savedir = Path(args["savedir"]).resolve() + + ligands = [] + if args["ligands"]: + for lig in args["ligands"]: + if not Path(lig).exists(): + logging.error(f"Cannot find {lig}") + continue + ligands.append(Path(lig).resolve()) + if args["ligand_index"]: + with open(args["ligand_index"], "r") as f: + for line in f.readlines(): + if not Path(line.strip()).exists(): + logging.error(f"Cannot find {line.strip()}") + continue + ligands.append(Path(line.strip()).resolve()) + + if len(ligands) == 0: + logging.error("No ligands found.") + exit(1) + logging.info(f"[MultiConfDock] {len(ligands)} ligands found.") + + logging.info("[MultiConfDock] Start") + start_time = time.time() + mcd = MultiConfDock( + receptor=Path(args["receptor"]).resolve(), + ligands=ligands, + center_x=float(args["center_x"]), + center_y=float(args["center_y"]), + center_z=float(args["center_z"]), + size_x=float(args["size_x"]), + size_y=float(args["size_y"]), + size_z=float(args["size_z"]), + gen_conf=bool(args["gen_conf"]), + max_nconf=int(args["max_num_confs_per_ligand"]), + min_rmsd=float(args["min_rmsd"]), + workdir=workdir + ) + logging.info("[MultiConfDock] Start rigid docking") + mcd.run_unidock( + scoring_function=str(args["scoring_function_rigid_docking"]), + exhaustiveness=int(args["exhaustiveness_rigid_docking"]), + max_step=int(args["max_step_rigid_docking"]), + num_modes=int(args["num_modes_rigid_docking"]), + refine_step=int(args["refine_step_rigid_docking"]), + topn=int(args["topn_rigid_docking"]), + batch_size=int(args["batch_size"]), + ) + logging.info("[MultiConfDock] Start local refine") + mcd.run_unidock( + scoring_function=str(args["scoring_function_local_refine"]), + exhaustiveness=int(args["exhaustiveness_local_refine"]), + max_step=int(args["max_step_local_refine"]), + num_modes=int(args["num_modes_local_refine"]), + refine_step=int(args["refine_step_local_refine"]), + topn=int(args["topn_local_refine"]), + batch_size=int(args["batch_size"]), + local_only=True, + ) + mcd.save_results(save_dir=savedir) + end_time = time.time() + logging.info(f"[MultiConfDock] Workflow finished ({end_time - start_time:.2f} s)") + shutil.rmtree(workdir) + + +def get_parser() -> argparse.ArgumentParser: + parser = argparse.ArgumentParser(description="MultiConfDock") + + parser.add_argument("-r", "--receptor", type=str, required=True, + help="Receptor file in pdbqt format.") + parser.add_argument("-l", "--ligands", type=lambda s: s.split(','), default=None, + help="Ligand file in sdf format. Specify multiple files separated by commas.") + parser.add_argument("-i", "--ligand_index", type=str, default="", + help="A text file containing the path of ligand files in sdf format.") + + parser.add_argument("-g", "--gen_conf", action="store_true", + help="Whether to generate conformers for the ligands. Default: False.") + parser.add_argument("-n", "--max_num_confs_per_ligand", type=int, default=200, + help="Maximum number of conformers to generate for each ligand. Default: 200.") + parser.add_argument("-m", "--min_rmsd", type=float, default=0.3, + help="Minimum rmsd for conformer generation. Default: 0.3.") + + parser.add_argument("-cx", "--center_x", type=float, required=True, + help="X-coordinate of the docking box center.") + parser.add_argument("-cy", "--center_y", type=float, required=True, + help="Y-coordinate of the docking box center.") + parser.add_argument("-cz", "--center_z", type=float, required=True, + help="Z-coordinate of the docking box center.") + parser.add_argument("-sx", "--size_x", type=float, default=22.5, + help="Width of the docking box in X direction. Default: 22.5.") + parser.add_argument("-sy", "--size_y", type=float, default=22.5, + help="Width of the docking box in Y direction. Default: 22.5.") + parser.add_argument("-sz", "--size_z", type=float, default=22.5, + help="Width of the docking box in Z direction. Default: 22.5.") + + parser.add_argument("-wd", "--workdir", type=str, default=f"mcdock_{randstr(5)}", + help="Working directory. Default: 'MultiConfDock'.") + parser.add_argument("-sd", "--savedir", type=str, default="mcdock_results", + help="Save directory. Default: 'MultiConfDock-Result'.") + parser.add_argument("-bs", "--batch_size", type=int, default=20, + help="Batch size for docking. Default: 20.") + + parser.add_argument("-sf_rd", "--scoring_function_rigid_docking", + type=str, default="vina", + help="Scoring function used in rigid docking. Default: 'vina'.") + parser.add_argument("-ex_rd", "--exhaustiveness_rigid_docking", + type=int, default=256, + help="Exhaustiveness used in rigid docking. Default: 128.") + parser.add_argument("-ms_rd", "--max_step_rigid_docking", + type=int, default=10, + help="Max step used in rigid docking. Default: 10.") + parser.add_argument("-nm_rd", "--num_modes_rigid_docking", + type=int, default=3, + help="Number of modes used in rigid docking. Default: 3.") + parser.add_argument("-rs_rd", "--refine_step_rigid_docking", + type=int, default=3, + help="Refine step used in rigid docking. Default: 3.") + parser.add_argument("-topn_rd", "--topn_rigid_docking", + type=int, default=100, + help="Top N results used in rigid docking. Default: 100.") + parser.add_argument("-ex_lr", "--exhaustiveness_local_refine", + type=int, default=32, + help="Exhaustiveness used in rigid docking. Default: 128.") + parser.add_argument("-ms_lr", "--max_step_local_refine", + type=int, default=40, + help="Max step used in rigid docking. Default: 10.") + parser.add_argument("-sf_lr", "--scoring_function_local_refine", + type=str, default="vina", + help="Scoring function used in local refine. Default: 'vina'.") + + parser.add_argument("-nm_lr", "--num_modes_local_refine", + type=int, default=1, + help="Number of modes used in local refine. Default: 1.") + parser.add_argument("-rs_lr", "--refine_step_local_refine", + type=int, default=5, + help="Refine step used in local refine. Default: 5.") + parser.add_argument("-topn_lr", "--topn_local_refine", + type=int, default=1, + help="Top N results used in local refine. Default: 1.") + return parser + + +def main_cli(): + """ + Command line interface for MultiConfDock. + + Input files: + -r, --receptor: receptor file in pdbqt format + -l, --ligands: ligand file in sdf format, separated by commas(,) + -i, --ligand_index: a text file containing the path of ligand files in sdf format + + ConfGen arguments: + -g, --gen_conf: whether to generate conformers for the ligands + -n, --max_num_confs_per_ligand: maximum number of conformers to generate for each ligand (default: 200) + -m, --min_rmsd: minimum rmsd for conformer generation (default: 0.3) + + Docking box: + -cx, --center_x: center_x of docking box + -cy, --center_y: center_y of docking box + -cz, --center_z: center_z of docking box + -sx, --size_x: size_x of docking box (default: 22.5) + -sy, --size_y: size_y of docking box (default: 22.5) + -sz, --size_z: size_z of docking box (default: 22.5) + + Optional arguments: + -wd, --workdir: working directory (default: MultiConfDock) + -sd, --savedir: save directory (default: MultiConfDock-Result) + -bs, --batch_size: batch size for docking (default: 20) + + Scoring function and search mode for rigid docking: + -sf_rd, --scoring_function_rigid_docking: scoring function used in rigid docking (default: vina) + -ex_rd, --exhaustiveness_rigid_docking: exhaustiveness used in rigid docking (default: 256) + -ms_rd, --max_step_rigid_docking: maxstep used in rigid docking (default: 10) + -nm_rd, --num_modes_rigid_docking: num_modes used in rigid docking (default: 3) + -rs_rd, --refine_step_rigid_docking: refine_step used in rigid docking (default: 3) + -topn_rd, --topn_rigid_docking: topn used in rigid docking (default: 200) + + Scoring function and search mode for local refine: + -sf_lr, --scoring_function_local_refine: scoring function used in local refine (default: vina) + -ex_lr, --exhaustiveness_local_refine: exhaustiveness used in local refine (default: 32) + -ms_lr, --max_step_local_refine: maxstep used in local refine (default: 40) + -nm_lr, --num_modes_local_refine: num_modes used in local refine (default: 3) + -rs_lr, --refine_step_local_refine: refine_step used in local refine (default: 5) + -topn_lr, --topn_local_refine: topn used in local refine (default: 100) + """ + parser = get_parser() + args = parser.parse_args().__dict__ + logging.info(f"[Params] {args}") + main(args) + + +if __name__ == "__main__": + main_cli() diff --git a/unidock_tools/unidock_tools/application/pdb2pdbqt.py b/unidock_tools/unidock_tools/application/pdb2pdbqt.py new file mode 100644 index 00000000..dd3b4222 --- /dev/null +++ b/unidock_tools/unidock_tools/application/pdb2pdbqt.py @@ -0,0 +1,27 @@ +import logging +import argparse +from unidock_tools.modules.protein_prep import pdb2pdbqt + + +def main(args: dict): + pdb2pdbqt(args["receptor_file"], args["output_file"]) + + +def get_parser() -> argparse.ArgumentParser: + parser = argparse.ArgumentParser() + parser.add_argument("-r", "--receptor_file", type=str, required=True, + help="Input receptor file in PDB format") + parser.add_argument("-o", "--output_file", type=str, default="output.pdbqt", + help="Output file in PDBQT format") + return parser + + +def main_cli(): + parser = get_parser() + args = parser.parse_args().__dict__ + logging.info(f"[Params] {args}") + main(args) + + +if __name__ == "__main__": + main_cli() diff --git a/unidock_tools/unidock_tools/application/unidock.py b/unidock_tools/unidock_tools/application/unidock.py new file mode 100644 index 00000000..025cf2bf --- /dev/null +++ b/unidock_tools/unidock_tools/application/unidock.py @@ -0,0 +1,310 @@ +import copy +from typing import List, Tuple, Union +from pathlib import Path +import os +import time +import shutil +import argparse +import logging +from multiprocessing import Pool +from rdkit import Chem + +from unidock_tools.utils import time_logger, randstr, make_tmp_dir, MolGroup +from unidock_tools.modules.protein_prep import pdb2pdbqt +from unidock_tools.modules.ligand_prep import TopologyBuilder +from unidock_tools.modules.docking import run_unidock +from .base import Base + + +class UniDock(Base): + def __init__(self, + receptor: Path, + ligands: List[Path], + center_x: float, + center_y: float, + center_z: float, + size_x: float = 22.5, + size_y: float = 22.5, + size_z: float = 22.5, + workdir: Path = Path("docking_pipeline"), + ): + """ + Initializes a MultiConfDock object. + + Args: + receptor (Path): Path to the receptor file in pdbqt format. + ligands (List[Path]): List of paths to the ligand files in sdf format. + center_x (float): X-coordinate of the center of the docking box. + center_y (float): Y-coordinate of the center of the docking box. + center_z (float): Z-coordinate of the center of the docking box. + size_x (float, optional): Size of the docking box in the x-dimension. Defaults to 22.5. + size_y (float, optional): Size of the docking box in the y-dimension. Defaults to 22.5. + size_z (float, optional): Size of the docking box in the z-dimension. Defaults to 22.5. + workdir (Path, optional): Path to the working directory. Defaults to Path("MultiConfDock"). + """ + self.check_dependencies() + + self.workdir = workdir + self.workdir.mkdir(parents=True, exist_ok=True) + + if receptor.suffix == ".pdb": + pdb2pdbqt(receptor, workdir.joinpath(receptor.stem + ".pdbqt")) + receptor = workdir.joinpath(receptor.stem + ".pdbqt") + if receptor.suffix != ".pdbqt": + logging.error("receptor file must be pdb/pdbqt format") + exit(1) + for ligand in ligands: + if ligand.suffix != ".sdf": + logging.error(f"ligand file must be sdf format (file: {str(ligand)})") + exit(1) + self.receptor = receptor + self.mol_group = MolGroup(ligands) + self.build_topology() + self.center_x = center_x + self.center_y = center_y + self.center_z = center_z + self.size_x = size_x + self.size_y = size_y + self.size_z = size_z + + def check_dependencies(self): + """ + Checks if all dependencies are installed. + """ + if not shutil.which("unidock"): + raise ModuleNotFoundError("To run Uni-Dock, you need to install Uni-Dock") + + def _build_topology(self, id_mol_tup: Tuple[int, Chem.rdchem.Mol]): + """ + Build topology for a molecule. + :param id_mol_tup: + :return: + """ + idx, mol = id_mol_tup + topo_builder = TopologyBuilder(mol=mol) + topo_builder.build_molecular_graph() + fragment_info, torsion_info, atom_info = topo_builder.get_sdf_torsion_tree_info() + return idx, fragment_info, torsion_info, atom_info + + @time_logger + def build_topology(self): + id_mol_tup_list = [(idx, mol.get_first_mol()) for idx, mol in enumerate(self.mol_group)] + with Pool(os.cpu_count()) as pool: + for idx, frag_info, torsion_info, atom_info in pool \ + .imap_unordered(self._build_topology, id_mol_tup_list): + self.mol_group.update_property_by_idx(idx, "fragInfo", frag_info) + self.mol_group.update_property_by_idx(idx, "torsionInfo", torsion_info) + self.mol_group.update_property_by_idx(idx, "atomInfo", atom_info) + + @time_logger + def init_docking_data(self, input_dir: Union[str, os.PathLike], batch_size: int = 20): + for sub_idx_list in self.mol_group.iter_idx_list(batch_size): + input_list = [] + for idx in sub_idx_list: + input_list += self.mol_group.write_sdf_by_idx(idx, save_dir=input_dir, seperate_conf=True) + yield input_list, input_dir + + @time_logger + def postprocessing(self, ligand_scores_list: List[Tuple[Path, List[float]]], + topn_conf: int = 10, + score_name: str = "score"): + mol_score_dict = dict() + for ligand, scores in ligand_scores_list: + fprefix = ligand.stem.rpartition("_out")[0].split("_CONF")[0] + result_mols = [mol for mol in Chem.SDMolSupplier(str(ligand), removeHs=False)] + mol_score_dict[fprefix] = mol_score_dict.get(fprefix, []) + [(mol, s) for mol, s in zip( + result_mols, scores)] + for fprefix in mol_score_dict: + mol_score_list = mol_score_dict[fprefix] + mol_score_list.sort(key=lambda x: x[1], reverse=False) + self.mol_group.update_mol_confs_by_file_prefix(fprefix, + [copy.copy(mol) for mol, _ in + mol_score_list[:topn_conf]]) + self.mol_group.update_property_by_file_prefix(fprefix, score_name, + [score for _, score in + mol_score_list[:topn_conf]]) + + @time_logger + def run_unidock(self, + scoring_function: str = "vina", + exhaustiveness: int = 256, + max_step: int = 10, + num_modes: int = 3, + refine_step: int = 3, + topn: int = 10, + batch_size: int = 20, + local_only: bool = False, + score_name: str = "docking_score" + ): + input_dir = make_tmp_dir(f"{self.workdir}/docking_inputs") + output_dir = make_tmp_dir(f"{self.workdir}/docking_results") + for ligand_list, input_dir in self.init_docking_data( + input_dir=input_dir, + batch_size=batch_size + ): + # Run docking + ligands, scores_list = run_unidock( + receptor=self.receptor, ligands=ligand_list, output_dir=output_dir, + center_x=self.center_x, center_y=self.center_y, center_z=self.center_z, + size_x=self.size_x, size_y=self.size_y, size_z=self.size_z, + scoring=scoring_function, num_modes=num_modes, + exhaustiveness=exhaustiveness, max_step=max_step, + refine_step=refine_step, local_only=local_only, + ) + # Ranking + self.postprocessing(zip(ligands, scores_list), topn, score_name) + + shutil.rmtree(input_dir) + shutil.rmtree(output_dir) + + @time_logger + def save_results(self, save_dir: Union[str, os.PathLike] = ""): + if not save_dir: + save_dir = f"{self.workdir}/results_dir" + save_dir = make_tmp_dir(str(save_dir), False, False) + res_list = self.mol_group.write_sdf(save_dir=save_dir, seperate_conf=False, conf_prefix="_unidock", conf_props=["docking_score"]) + return res_list + + +def main(args: dict): + workdir = Path(args["workdir"]).resolve() + savedir = Path(args["savedir"]).resolve() + + ligands = [] + if args["ligands"]: + for lig in args["ligands"]: + if not Path(lig).exists(): + logging.error(f"Cannot find {lig}") + continue + ligands.append(Path(lig).resolve()) + if args["ligand_index"]: + with open(args["ligand_index"], "r") as f: + for line in f.readlines(): + if not Path(line.strip()).exists(): + logging.error(f"Cannot find {line.strip()}") + continue + ligands.append(Path(line.strip()).resolve()) + + if len(ligands) == 0: + logging.error("No ligands found.") + exit(1) + logging.info(f"[UniDock Pipeline] {len(ligands)} ligands found.") + + logging.info("[UniDock Pipeline] Start") + start_time = time.time() + runner = UniDock( + receptor=Path(args["receptor"]).resolve(), + ligands=ligands, + center_x=float(args["center_x"]), + center_y=float(args["center_y"]), + center_z=float(args["center_z"]), + size_x=float(args["size_x"]), + size_y=float(args["size_y"]), + size_z=float(args["size_z"]), + workdir=workdir + ) + logging.info("[UniDock Pipeline] Start docking") + runner.run_unidock( + scoring_function=str(args["scoring_function"]), + exhaustiveness=int(args["exhaustiveness"]), + max_step=int(args["max_step"]), + num_modes=int(args["num_modes"]), + refine_step=int(args["refine_step"]), + topn=int(args["topn"]), + batch_size=int(args["batch_size"]), + ) + runner.save_results(save_dir=savedir) + end_time = time.time() + logging.info(f"UniDock Pipeline finished ({end_time - start_time:.2f} s)") + shutil.rmtree(workdir, ignore_errors=True) + + +def get_parser() -> argparse.ArgumentParser: + parser = argparse.ArgumentParser(description="UniDock") + + parser.add_argument("-r", "--receptor", type=str, required=True, + help="Receptor file in pdbqt format.") + parser.add_argument("-l", "--ligands", type=lambda s: s.split(','), default=None, + help="Ligand file in sdf format. Specify multiple files separated by commas.") + parser.add_argument("-i", "--ligand_index", type=str, default="", + help="A text file containing the path of ligand files in sdf format.") + + parser.add_argument("-cx", "--center_x", type=float, required=True, + help="X-coordinate of the docking box center.") + parser.add_argument("-cy", "--center_y", type=float, required=True, + help="Y-coordinate of the docking box center.") + parser.add_argument("-cz", "--center_z", type=float, required=True, + help="Z-coordinate of the docking box center.") + parser.add_argument("-sx", "--size_x", type=float, default=22.5, + help="Width of the docking box in X direction. Default: 22.5.") + parser.add_argument("-sy", "--size_y", type=float, default=22.5, + help="Width of the docking box in Y direction. Default: 22.5.") + parser.add_argument("-sz", "--size_z", type=float, default=22.5, + help="Width of the docking box in Z direction. Default: 22.5.") + + parser.add_argument("-wd", "--workdir", type=str, default=f"unidock_pipeline_{randstr(5)}", + help="Working directory. Default: 'MultiConfDock'.") + parser.add_argument("-sd", "--savedir", type=str, default="unidock_results", + help="Save directory. Default: 'MultiConfDock-Result'.") + parser.add_argument("-bs", "--batch_size", type=int, default=20, + help="Batch size for docking. Default: 20.") + + parser.add_argument("-sf", "--scoring_function", + type=str, default="vina", + help="Scoring function used in rigid docking. Default: 'vina'.") + parser.add_argument("-ex", "--exhaustiveness", + type=int, default=256, + help="Exhaustiveness used in rigid docking. Default: 128.") + parser.add_argument("-ms", "--max_step", + type=int, default=10, + help="Max step used in rigid docking. Default: 10.") + parser.add_argument("-nm", "--num_modes", + type=int, default=3, + help="Number of modes used in rigid docking. Default: 3.") + parser.add_argument("-rs", "--refine_step", + type=int, default=3, + help="Refine step used in rigid docking. Default: 3.") + parser.add_argument("-topn", "--topn", + type=int, default=100, + help="Top N results used in rigid docking. Default: 100.") + return parser + + +def main_cli(): + """ + Command line interface for UniDock. + + Input files: + -r, --receptor: receptor file in pdbqt format + -l, --ligands: ligand file in sdf format, separated by commas(,) + -i, --ligand_index: a text file containing the path of ligand files in sdf format + + Docking box: + -cx, --center_x: center_x of docking box + -cy, --center_y: center_y of docking box + -cz, --center_z: center_z of docking box + -sx, --size_x: size_x of docking box (default: 22.5) + -sy, --size_y: size_y of docking box (default: 22.5) + -sz, --size_z: size_z of docking box (default: 22.5) + + Optional arguments: + -wd, --workdir: working directory (default: MultiConfDock) + -sd, --savedir: save directory (default: MultiConfDock-Result) + -bs, --batch_size: batch size for docking (default: 20) + + Uni-Dock arguments: + -sf, --scoring_function: scoring function used in rigid docking (default: vina) + -ex, --exhaustiveness: exhaustiveness used in rigid docking (default: 256) + -ms, --max_step: max_step used in rigid docking (default: 10) + -nm, --num_modes: num_modes used in rigid docking (default: 3) + -rs, --refine_step: refine_step used in rigid docking (default: 3) + -topn, --topn: topn used in rigid docking (default: 200) + """ + parser = get_parser() + args = parser.parse_args().__dict__ + logging.info(f"[Params] {args}") + main(args) + + +if __name__ == "__main__": + main_cli() diff --git a/unidock_tools/unidock_tools/data/__init__.py b/unidock_tools/unidock_tools/data/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/unidock_tools/unidock_tools/data/docking/AD4.1_bound.dat b/unidock_tools/unidock_tools/data/docking/AD4.1_bound.dat new file mode 100644 index 00000000..b3d5996a --- /dev/null +++ b/unidock_tools/unidock_tools/data/docking/AD4.1_bound.dat @@ -0,0 +1,121 @@ +# $Id: AD4.1_bound.dat,v 1.4 2009/04/15 22:38:29 rhuey Exp $ +# +# AutoDock +# +# Copyright (C) 1989-2007, Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson, +# All Rights Reserved. +# +# AutoDock is a Trade Mark of The Scripps Research Institute. +# +# This program is free software; you can redistribute it and/or +# modify it under the terms of the GNU General Public License +# as published by the Free Software Foundation; either version 2 +# of the License, or (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program; if not, write to the Free Software +# Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. + +# AutoDock Linear Free Energy Model Coefficients and Energetic Parameters +# Version 4.1 Bound +# $Revision: 1.4 $ + +# FE_unbound_model is used to specify how the internal energy of the +# ligand should be treated when estimating the free energy of binding, +# and can be set to one of the following strings: +# unbound_same_as_bound, extended, or compact +# unbound_same_as_bound -- this assumes the internal energy of the ligand is the +# same before and after binding. +# extended -- this assumes the internal energy of the ligand is that of an +# extended conformation when unbound. +# compact -- this assumes the internal energy of the ligand is that of a +# compact conformation when unbound. +#FE_unbound_model unbound_same_as_bound + +# AutoDock 4 free energy coefficients with respect to original (AD2) energetic parameters +# This model assumes that the bound and unbound conformations are the same. +# See Table 3 in Huey,Morris,Olson&Goodsell (2007) J Comput Chem 28: 1145-1152. +# +# Free Energy Coefficient +# ------ +FE_coeff_vdW 0.1662 +FE_coeff_hbond 0.1209 +FE_coeff_estat 0.1406 +FE_coeff_desolv 0.1322 +FE_coeff_tors 0.2983 + +# AutoDock 4 Energy Parameters + +# - Atomic solvation volumes and parameters +# - Unweighted vdW and Unweighted H-bond Well Depths +# +# - Atom Types +# - Rii = sum of vdW radii of two like atoms (in Angstrom) +# - epsii = vdW well depth (in Kcal/mol) +# - vol = atomic solvation volume (in Angstrom^3) +# - solpar = atomic solvation parameter +# - Rij_hb = H-bond radius of the heteroatom in contact with a hydrogen (in Angstrom) +# - epsij_hb = well depth of H-bond (in Kcal/mol) +# - hbond = integer indicating type of H-bonding atom (0=no H-bond) +# - rec_index = initialised to -1, but later on holds count of how many of this atom type are in receptor +# - map_index = initialised to -1, but later on holds the index of the AutoGrid map +# - bond_index = used in AutoDock to detect bonds; see "mdist.h", enum {C,N,O,H,XX,P,S} +# +# - To obtain the Rij value for non H-bonding atoms, calculate the +# arithmetic mean of the Rii values for the two atom types. +# Rij = (Rii + Rjj) / 2 +# +# - To obtain the epsij value for non H-bonding atoms, calculate the +# geometric mean of the epsii values for the two atom types. +# epsij = sqrt( epsii * epsjj ) +# +# - Note that the Rij_hb value is non-zero for heteroatoms only, and zero for H atoms; +# to obtain the length of an H-bond, look up Rij_hb for the heteroatom only; +# this is combined with the Rii value for H in the receptor, in AutoGrid. +# For example, the Rij_hb for OA-HD H-bonds will be (1.9 + 1.0) Angstrom, +# and the weighted epsij_hb will be 5.0 kcal/mol * FE_coeff_hbond. +# +# Atom Rii Rij_hb rec_index +# Type epsii solpar epsij_hb map_index +# vol hbond bond_index +# -- ---- ----- ------- -------- --- --- - -- -- -- +atom_par H 2.00 0.020 0.0000 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding Hydrogen +atom_par HD 2.00 0.020 0.0000 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond Hydrogen +atom_par HS 2.00 0.020 0.0000 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical Hydrogen +atom_par C 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding Aliphatic Carbon +atom_par A 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding Aromatic Carbon +atom_par N 3.50 0.160 22.4493 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding Nitrogen +atom_par NA 3.50 0.160 22.4493 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond Nitrogen +atom_par NS 3.50 0.160 22.4493 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical Nitrogen +atom_par O 3.20 0.200 17.1573 -0.00251 0.0 0.0 0 -1 -1 2 # Non H-bonding Oxygen +atom_par OA 3.20 0.200 17.1573 -0.00251 1.9 5.0 5 -1 -1 2 # Acceptor 2 H-bonds Oxygen +atom_par OS 3.20 0.200 17.1573 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical Oxygen +atom_par F 3.09 0.080 15.4480 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Fluorine +atom_par Mg 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium +atom_par MG 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium +atom_par P 4.20 0.200 38.7924 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding Phosphorus +atom_par SA 4.00 0.200 33.5103 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds Sulphur +atom_par S 4.00 0.200 33.5103 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding Sulphur +atom_par Cl 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine +atom_par CL 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine +atom_par Ca 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium +atom_par CA 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium +atom_par Mn 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese +atom_par MN 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese +atom_par Fe 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron +atom_par FE 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron +atom_par Zn 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc +atom_par ZN 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc +atom_par Br 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine +atom_par BR 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine +atom_par I 4.72 0.550 55.0585 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iodine +atom_par Z 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding covalent map +atom_par G 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF +atom_par GA 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aromatic Carbon # SF +atom_par J 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF +atom_par Q 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF \ No newline at end of file diff --git a/unidock_tools/unidock_tools/data/docking/__init__.py b/unidock_tools/unidock_tools/data/docking/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/unidock_tools/unidock_tools/generate_bias/__init__.py b/unidock_tools/unidock_tools/generate_bias/__init__.py deleted file mode 100644 index 14952bc2..00000000 --- a/unidock_tools/unidock_tools/generate_bias/__init__.py +++ /dev/null @@ -1 +0,0 @@ -from .bias import Bpf \ No newline at end of file diff --git a/unidock_tools/unidock_tools/generate_bias/bias.py b/unidock_tools/unidock_tools/generate_bias/bias.py deleted file mode 100644 index 17ebf275..00000000 --- a/unidock_tools/unidock_tools/generate_bias/bias.py +++ /dev/null @@ -1,34 +0,0 @@ -import os - -from rdkit import Chem - -from unidock_tools.ligand_prepare.atom_type import AtomType - - -class Bpf(): - def __init__(self, ref, output, Vset=-0.8, r=1.2, type="atom_type"): - self.ref = ref - - self.basename, _ = os.path.splitext(output) - - self.Vset = Vset - self.r = r - self.type = type - - self.mol = Chem.SDMolSupplier(self.ref, removeHs=False)[0] - self.positions = self.mol.GetConformer().GetPositions() - - # get AD4 atom types - at = AtomType() - at.assign_atom_types(self.mol) - self.types = [atom.GetProp('atom_type') for atom in self.mol.GetAtoms()] - - - def genBpf(self): - with open("%s.bpf"%self.basename, "w") as f1: - f1.write("x y z Vset r type atom\n") - for coordinate, symbol in zip(self.positions, self.types): - if self.type == "atom_type": - f1.write("{} {} {} {} {} map {}\n".format(coordinate[0],coordinate[1], coordinate[2], self.Vset, self.r, symbol)) - elif self.type == "shape": - f1.write("{} {} {} {} {} map\n".format(coordinate[0],coordinate[1], coordinate[2], self.Vset, self.r)) \ No newline at end of file diff --git a/unidock_tools/unidock_tools/ligand_prepare/__init__.py b/unidock_tools/unidock_tools/ligand_prepare/__init__.py deleted file mode 100644 index d648b9bb..00000000 --- a/unidock_tools/unidock_tools/ligand_prepare/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -from .topology_builder import TopologyBuilder -from .topology_builder import prepare_ligands diff --git a/unidock_tools/unidock_tools/ligand_prepare/atom_type.py b/unidock_tools/unidock_tools/ligand_prepare/atom_type.py deleted file mode 100644 index a1b599e0..00000000 --- a/unidock_tools/unidock_tools/ligand_prepare/atom_type.py +++ /dev/null @@ -1,40 +0,0 @@ -from rdkit import Chem - -ATOM_TYPE_DEFINITION_LIST = [{'smarts': '[#1]', 'atype': 'H', 'comment': 'invisible'}, - {'smarts': '[#1][#7,#8,#9,#15,#16]', 'atype': 'HD', 'comment': None}, - {'smarts': '[#5]', 'atype': 'B', 'comment': None}, - {'smarts': '[C]', 'atype': 'C', 'comment': None}, - {'smarts': '[c]', 'atype': 'A', 'comment': None}, - {'smarts': '[#7]', 'atype': 'NA', 'comment': None}, - {'smarts': '[#8]', 'atype': 'OA', 'comment': None}, - {'smarts': '[#9]', 'atype': 'F', 'comment': None}, - {'smarts': '[#12]', 'atype': 'Mg', 'comment': None}, - {'smarts': '[#14]', 'atype': 'Si', 'comment': None}, - {'smarts': '[#15]', 'atype': 'P', 'comment': None}, - {'smarts': '[#16]', 'atype': 'S', 'comment': None}, - {'smarts': '[#17]', 'atype': 'Cl', 'comment': None}, - {'smarts': '[#20]', 'atype': 'Ca', 'comment': None}, - {'smarts': '[#25]', 'atype': 'Mn', 'comment': None}, - {'smarts': '[#26]', 'atype': 'Fe', 'comment': None}, - {'smarts': '[#30]', 'atype': 'Zn', 'comment': None}, - {'smarts': '[#35]', 'atype': 'Br', 'comment': None}, - {'smarts': '[#53]', 'atype': 'I', 'comment': None}, - {'smarts': '[#7X3v3][a]', 'atype': 'N', 'comment': 'pyrrole, aniline'}, - {'smarts': '[#7X3v3][#6X3v4]', "atype": 'N', 'comment': 'amide'}, - {'smarts': '[#7+1]', 'atype': 'N', 'comment': 'ammonium, pyridinium'}, - {'smarts': '[SX2]', 'atype': 'SA', 'comment': 'sulfur acceptor'}] - -class AtomType(object): - def __init__(self): - self.atom_type_definition_list = ATOM_TYPE_DEFINITION_LIST - - def assign_atom_types(self, mol): - for atom_type_dict in self.atom_type_definition_list: - smarts = atom_type_dict['smarts'] - atom_type = atom_type_dict['atype'] - - pattern_mol = Chem.MolFromSmarts(smarts) - pattern_matches = mol.GetSubstructMatches(pattern_mol) - for pattern_match in pattern_matches: - atom = mol.GetAtomWithIdx(pattern_match[0]) - atom.SetProp('atom_type', atom_type) diff --git a/unidock_tools/unidock_tools/ligand_prepare/rotatable_bond.py b/unidock_tools/unidock_tools/ligand_prepare/rotatable_bond.py deleted file mode 100644 index 8ee2eb67..00000000 --- a/unidock_tools/unidock_tools/ligand_prepare/rotatable_bond.py +++ /dev/null @@ -1,33 +0,0 @@ -from rdkit import Chem - -class RotatableBond(object): - def __init__(self, - min_macrocycle_size=7, - max_macrocycle_size=33, - double_bond_penalty=50, - max_breaks=4): - - self.rotatable_bond_smarts = '[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]' - self.amide_bond_smarts = '[C&$(C=O)]-[N&$(NC=O);v3;H1,H2;0]' - self.conjugate_bond_smarts = '*=*[*]=,#,:[*]' - self.rotatable_bond_pattern = Chem.MolFromSmarts(self.rotatable_bond_smarts) - self.amide_bond_pattern = Chem.MolFromSmarts(self.amide_bond_smarts) - self.conjugate_bond_pattern = Chem.MolFromSmarts(self.conjugate_bond_smarts) - - self.min_macrocycle_size = min_macrocycle_size - self.max_macrocycle_size = max_macrocycle_size - self.double_bond_penalty = double_bond_penalty - self.max_breaks = max_breaks - - def identify_rotatable_bonds(self, mol): - default_rotatable_bond_info_list = list(mol.GetSubstructMatches(self.rotatable_bond_pattern)) - amide_rotatable_bond_info_list = list(mol.GetSubstructMatches(self.amide_bond_pattern)) - - for amide_rotatable_bond_info in amide_rotatable_bond_info_list: - amide_rotatable_bond_info_reversed = tuple(reversed(amide_rotatable_bond_info)) - if amide_rotatable_bond_info in default_rotatable_bond_info_list: - default_rotatable_bond_info_list.remove(amide_rotatable_bond_info) - elif amide_rotatable_bond_info_reversed in default_rotatable_bond_info_list: - default_rotatable_bond_info_list.remove(amide_rotatable_bond_info_reversed) - - return default_rotatable_bond_info_list diff --git a/unidock_tools/unidock_tools/ligand_prepare/utils.py b/unidock_tools/unidock_tools/ligand_prepare/utils.py deleted file mode 100644 index f29a5692..00000000 --- a/unidock_tools/unidock_tools/ligand_prepare/utils.py +++ /dev/null @@ -1,149 +0,0 @@ -from copy import deepcopy - -from rdkit import Chem -from rdkit.Chem import ChemicalForceFields -from rdkit.Chem.rdMolAlign import AlignMol - -def get_mol_without_indices(mol_input, - remove_indices=[], - keep_properties=[], - keep_mol_properties=[]): - - mol_property_dict = {} - for mol_property_name in keep_mol_properties: - mol_property_dict[mol_property_name] = mol_input.GetProp(mol_property_name) - - atom_list, bond_list, idx_map = [], [], {} # idx_map: {old: new} - - for atom in mol_input.GetAtoms(): - - props = {} - for property_name in keep_properties: - if property_name in atom.GetPropsAsDict(): - props[property_name] = atom.GetPropsAsDict()[property_name] - - symbol = atom.GetSymbol() - - if symbol.startswith('*'): - atom_symbol = '*' - props['molAtomMapNumber'] = atom.GetAtomMapNum() - - elif symbol.startswith('R'): - atom_symbol = '*' - if len(symbol) > 1: - atom_map_num = int(symbol[1:]) - else: - atom_map_num = atom.GetAtomMapNum() - props['molAtomMapNumber'] = atom_map_num - props['dummyLabel'] = 'R' + str(atom_map_num) - props['_MolFileRLabel'] = str(atom_map_num) - - else: - atom_symbol = symbol - - atom_list.append( - ( - atom_symbol, - atom.GetChiralTag(), - atom.GetFormalCharge(), - atom.GetNumExplicitHs(), - props - ) - ) - - for bond in mol_input.GetBonds(): - bond_list.append( - ( - bond.GetBeginAtomIdx(), - bond.GetEndAtomIdx(), - bond.GetBondType() - ) - ) - - mol = Chem.RWMol(Chem.Mol()) - - new_idx = 0 - for atom_index, atom_info in enumerate(atom_list): - if atom_index not in remove_indices: - atom = Chem.Atom(atom_info[0]) - atom.SetChiralTag(atom_info[1]) - atom.SetFormalCharge(atom_info[2]) - atom.SetNumExplicitHs(atom_info[3]) - - for property_name in atom_info[4]: - if isinstance(atom_info[4][property_name], str): - atom.SetProp(property_name, atom_info[4][property_name]) - elif isinstance(atom_info[4][property_name], int): - atom.SetIntProp(property_name, atom_info[4][property_name]) - - mol.AddAtom(atom) - idx_map[atom_index] = new_idx - new_idx += 1 - - for bond_info in bond_list: - if ( - bond_info[0] not in remove_indices - and bond_info[1] not in remove_indices - ): - mol.AddBond( - idx_map[bond_info[0]], - idx_map[bond_info[1]], - bond_info[2] - ) - - else: - one_in = False - if ( - (bond_info[0] in remove_indices) - and (bond_info[1] not in remove_indices) - ): - keep_index = bond_info[1] - remove_index = bond_info[0] - one_in = True - elif ( - (bond_info[1] in remove_indices) - and (bond_info[0] not in remove_indices) - ): - keep_index = bond_info[0] - remove_index = bond_info[1] - one_in = True - if one_in: - if atom_list[keep_index][0] in ['N', 'P']: - old_num_explicit_Hs = mol.GetAtomWithIdx( - idx_map[keep_index] - ).GetNumExplicitHs() - - mol.GetAtomWithIdx(idx_map[keep_index]).SetNumExplicitHs( - old_num_explicit_Hs + 1 - ) - - mol = Chem.Mol(mol) - - for mol_property_name in mol_property_dict: - mol.SetProp(mol_property_name, mol_property_dict[mol_property_name]) - - Chem.GetSymmSSSR(mol) - mol.UpdatePropertyCache(strict=False) - return mol - -def assign_atom_properties(mol): - atom_positions = mol.GetConformer().GetPositions() - num_atoms = mol.GetNumAtoms() - - internal_atom_idx = 0 - for atom_idx in range(num_atoms): - atom = mol.GetAtomWithIdx(atom_idx) - atom.SetIntProp('sdf_atom_idx', atom_idx+1) - if not atom.HasProp('atom_name'): - atom_element = atom.GetSymbol() - atom_name = atom_element + str(internal_atom_idx+1) - atom.SetProp('atom_name', atom_name) - atom.SetProp('residue_name', 'MOL') - atom.SetIntProp('residue_idx', 1) - atom.SetProp('chain_idx', 'A') - internal_atom_idx += 1 - - atom.SetDoubleProp('charge', atom.GetDoubleProp('_GasteigerCharge')) - atom.SetDoubleProp('x', atom_positions[atom_idx, 0]) - atom.SetDoubleProp('y', atom_positions[atom_idx, 1]) - atom.SetDoubleProp('z', atom_positions[atom_idx, 2]) diff --git a/unidock_tools/unidock_tools/main.py b/unidock_tools/unidock_tools/main.py new file mode 100644 index 00000000..c2a9d824 --- /dev/null +++ b/unidock_tools/unidock_tools/main.py @@ -0,0 +1,36 @@ +from pathlib import Path +import os +import sys +import glob +import logging +import importlib +import argparse + +sys.path.append(os.path.dirname(os.path.dirname(__file__))) +from unidock_tools import application + + +def main_cli(): + parser = argparse.ArgumentParser() + subparsers = parser.add_subparsers(dest="cmd", help="Uni-Dock-related applications") + name_module_dict = dict() + + app_files = glob.glob(os.path.join(application.__path__[0], "*.py")) + for app_file in app_files: + app_name = str(Path(app_file).stem) + if app_name in ["__init__", "base"]: + continue + module = importlib.import_module(f".{app_name}", package=application.__name__) + subparsers.add_parser(app_name, parents=[module.get_parser()], add_help=False) + name_module_dict[app_name] = module + + args = parser.parse_args().__dict__ + logging.info(f"[Params] {args}") + assert args["cmd"] in name_module_dict, \ + f"Invalid module name for unidocktools cmd: {args['cmd']}, choose from {list(name_module_dict.keys())}" + + name_module_dict[args["cmd"]].main(args) + + +if __name__ == "__main__": + main_cli() diff --git a/unidock_tools/unidock_tools/modules/__init__.py b/unidock_tools/unidock_tools/modules/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/unidock_tools/unidock_tools/modules/confgen/__init__.py b/unidock_tools/unidock_tools/modules/confgen/__init__.py new file mode 100644 index 00000000..b6b234ef --- /dev/null +++ b/unidock_tools/unidock_tools/modules/confgen/__init__.py @@ -0,0 +1 @@ +from .confgen import generate_conf diff --git a/unidock_tools/unidock_tools/modules/confgen/base.py b/unidock_tools/unidock_tools/modules/confgen/base.py new file mode 100644 index 00000000..002a0eb0 --- /dev/null +++ b/unidock_tools/unidock_tools/modules/confgen/base.py @@ -0,0 +1,12 @@ +from abc import ABC, abstractmethod + + +class ConfGeneratorBase(ABC): + @staticmethod + @abstractmethod + def check_env(): + raise NotImplementedError + + @abstractmethod + def generate_conformation(self, *args, **kwargs): + raise NotImplementedError diff --git a/unidock_tools/unidock_tools/modules/confgen/cdpkit.py b/unidock_tools/unidock_tools/modules/confgen/cdpkit.py new file mode 100644 index 00000000..962e0ce4 --- /dev/null +++ b/unidock_tools/unidock_tools/modules/confgen/cdpkit.py @@ -0,0 +1,59 @@ +from typing import List +import shutil +import logging +import multiprocessing as mlp +import subprocess as sp +from rdkit import Chem + +from unidock_tools.utils import make_tmp_dir +from .base import ConfGeneratorBase + + +class CDPKitConfGenerator(ConfGeneratorBase): + def __init__(self): + pass + + @staticmethod + def check_env(): + return shutil.which("confgen") is not None + + def generate_conformation(self, + mol: Chem.Mol, + name: str = "", + max_num_confs_per_ligand: int = 1000, + min_rmsd: float = 0.5, + time_limit: float = 300, + *args, **kwargs) -> List[Chem.Mol]: + workdir = make_tmp_dir("confgen") + if not name: + if mol.HasProp("_Name"): + name = mol.GetProp("_Name") + else: + name = "ligand" + smi = f"{Chem.MolToSmiles(mol, isomericSmiles=True, allHsExplicit=True)}\t{name}" + with open(f"{workdir}/{name}.smi", "w") as f: + f.write(smi) + + cmd = ["confgen"] + cmd += ["-i", f"{workdir}/{name}.smi"] + cmd += ["-o", f"{workdir}/{name}.sdf"] + cmd += ["-t", str(mlp.cpu_count())] + cmd += ["-n", str(max_num_confs_per_ligand)] + cmd += ["-C", "LARGE_SET_DIVERSE"] + cmd += ["-T", str(time_limit)] + cmd += ["-v", "ERROR"] + cmd += ["--progress", "False"] + cmd += ["-r", str(min_rmsd)] + resp = sp.run(cmd, capture_output=True, encoding="utf-8") + logging.debug(resp.stdout) + if resp.returncode != 0: + logging.error(resp.stderr) + return [] + + mol_list = [mol for mol in Chem.SDMolSupplier(f"{workdir}/{name}.sdf", removeHs=False) \ + if mol is not None] + logging.info(f"ConfGen generated {len(mol_list)} conformers") + + shutil.rmtree(workdir, ignore_errors=True) + + return mol_list diff --git a/unidock_tools/unidock_tools/modules/confgen/confgen.py b/unidock_tools/unidock_tools/modules/confgen/confgen.py new file mode 100644 index 00000000..c4485d6e --- /dev/null +++ b/unidock_tools/unidock_tools/modules/confgen/confgen.py @@ -0,0 +1,25 @@ +from typing import List +from rdkit import Chem + +from . import cdpkit, obabel + +REGISTRY_CONF_GEN_ENGINE_DICT = { + "confgen": cdpkit.CDPKitConfGenerator, + "obabel": obabel.OBabelConfGenerator, +} + + +def generate_conf(mol: Chem.Mol, engine: str = "default", *args, **kwargs) -> List[Chem.Mol]: + for name, cls in REGISTRY_CONF_GEN_ENGINE_DICT.items(): + if engine == "default": + if cls.check_env(): + break + else: + if name == engine: + if not cls.check_env(): + raise RuntimeError(f"{engine} is not installed") + break + else: + raise ModuleNotFoundError("Engine is not found or dependencies are not installed") + + return cls().generate_conformation(mol, *args, **kwargs) \ No newline at end of file diff --git a/unidock_tools/unidock_tools/modules/confgen/obabel.py b/unidock_tools/unidock_tools/modules/confgen/obabel.py new file mode 100644 index 00000000..7bd42ff5 --- /dev/null +++ b/unidock_tools/unidock_tools/modules/confgen/obabel.py @@ -0,0 +1,64 @@ +from typing import List +import shutil +import logging +import multiprocessing as mlp +import subprocess as sp +from rdkit import Chem + +from unidock_tools.utils import make_tmp_dir +from .base import ConfGeneratorBase + + +class OBabelConfGenerator(ConfGeneratorBase): + def __init__(self): + pass + + @staticmethod + def check_env(): + return shutil.which("obabel") is not None + + def generate_conformation(self, + mol: Chem.rdchem.Mol, + name: str = "", + max_num_confs_per_ligand: int = 1000, + *args, **kwargs) -> List[Chem.rdchem.Mol]: + workdir = make_tmp_dir("obabel") + if not name: + if mol.HasProp("_Name"): + name = mol.GetProp("_Name") + else: + name = "ligand" + smi = f"{Chem.MolToSmiles(mol, isomericSmiles=True, allHsExplicit=True)}\t{name}" + with open(f"{workdir}/{name}.smi", "w") as f: + f.write(smi) + + cmd = ["obabel"] + cmd += [f"{workdir}/{name}.smi"] + cmd += ["-O", f"{workdir}/{name}_obabel_3D.sdf"] + cmd += ["-d"] + cmd += ["-h"] + cmd += ["--gen3D"] + resp = sp.run(cmd, capture_output=True, encoding="utf-8") + logging.debug(resp.stdout) + if resp.returncode != 0: + logging.error(resp.stderr) + return [] + + cmd = ["obabel"] + cmd += [f"{workdir}/{name}_obabel_3D.sdf"] + cmd += ["-O", f"{workdir}/{name}.sdf"] + cmd += ["--conformer"] + cmd += ["-nconf", str(max_num_confs_per_ligand)] + cmd += ["--score", "rmsd"] + cmd += ["--writeconformers"] + resp = sp.run(cmd, capture_output=True, encoding="utf-8") + logging.debug(resp.stdout) + if resp.returncode != 0: + logging.error(resp.stderr) + return [] + + mol_list = [mol for mol in Chem.SDMolSupplier(f"{workdir}/{name}.sdf", + removeHs=False) if mol is not None] + logging.info(f"OBabel generated {len(mol_list)} conformers") + shutil.rmtree(workdir, ignore_errors=True) + return mol_list diff --git a/unidock_tools/unidock_tools/modules/docking/__init__.py b/unidock_tools/unidock_tools/modules/docking/__init__.py new file mode 100644 index 00000000..8eadc652 --- /dev/null +++ b/unidock_tools/unidock_tools/modules/docking/__init__.py @@ -0,0 +1 @@ +from .unidock import run_unidock diff --git a/unidock_tools/unidock_tools/modules/docking/unidock.py b/unidock_tools/unidock_tools/modules/docking/unidock.py new file mode 100644 index 00000000..def56f2f --- /dev/null +++ b/unidock_tools/unidock_tools/modules/docking/unidock.py @@ -0,0 +1,252 @@ +from typing import List, Tuple, Union, Optional +from pathlib import Path +import logging +import os +import shutil +import glob +import subprocess +import math + +from unidock_tools.utils import randstr, make_tmp_dir, time_logger + + +class UniDockRunner: + def __init__(self, + receptor: Union[str, os.PathLike], + ligands: List[Path], + center_x: float, + center_y: float, + center_z: float, + size_x: float = 22.5, + size_y: float = 22.5, + size_z: float = 22.5, + output_dir: Optional[Union[str, os.PathLike]] = None, + scoring: str = "vina", + num_modes: int = 10, + search_mode: str = "", + exhaustiveness: int = 256, + max_step: int = 10, + refine_step: int = 5, + score_only: bool = False, + local_only: bool = False + ): + self.mgltools_python_path = "" + self.prepare_gpf4_script_path = "" + self.ad4_map_data_path = "" + self.check_env(scoring == "ad4") + + self.workdir = make_tmp_dir("unidock") + cmd = ["unidock"] + if scoring.lower() == "ad4": + map_prefix = self.gen_ad4_map( + receptor, ligands, + center_x, center_y, center_z, + size_x, size_y, size_z, + ) + cmd += ["--maps", str(map_prefix)] + else: + cmd += ["--receptor", str(receptor)] + + ligand_index_path = os.path.join(self.workdir, f"ligand_index_{randstr()}.txt") + with open(ligand_index_path, "w") as f: + f.write("\n".join([str(ligand) for ligand in ligands])) + cmd += ["--ligand_index", ligand_index_path] + + if not output_dir: + output_dir = os.path.join(self.workdir, "results_dir") + cmd += ["--dir", str(output_dir)] + + if search_mode: + cmd += ["--search_mode", search_mode] + else: + cmd += [ + "--exhaustiveness", str(exhaustiveness), + "--max_step", str(max_step), + ] + + cmd += [ + "--center_x", str(center_x), + "--center_y", str(center_y), + "--center_z", str(center_z), + "--size_x", str(size_x), + "--size_y", str(size_y), + "--size_z", str(size_z), + "--scoring", scoring, + "--num_modes", str(num_modes), + "--refine_step", str(refine_step), + "--verbosity", "2", + "--keep_nonpolar_H", + ] + if score_only: + cmd.append("--score_only") + if local_only: + cmd.append("--local_only") + + logging.info(f"unidock cmd: {cmd}") + self.cmd = cmd + + self.pre_result_ligands = [Path(os.path.join(output_dir, f"{l.stem}_out.sdf")) for l in ligands] + + def check_env(self, use_ad4: bool = False): + if not shutil.which("unidock"): + raise ModuleNotFoundError("UniDock is not installed.") + if use_ad4: + mgltools_python_path = shutil.which("pythonsh") + if not mgltools_python_path: + raise ModuleNotFoundError("MGLTools is not installed.") + prepare_gpf4_script_path = os.path.join( + os.path.dirname(os.path.dirname(mgltools_python_path)), + "MGLToolsPckgs", + "AutoDockTools", + "Utilities24", + "prepare_gpf4.py", + ) + if not os.path.exists(prepare_gpf4_script_path): + raise ModuleNotFoundError("MGLTools is not installed.") + if not shutil.which("autogrid4"): + raise ModuleNotFoundError("AutoGrid4 is not installed.") + self.mgltools_python_path = mgltools_python_path + self.prepare_gpf4_script_path = prepare_gpf4_script_path + self.ad4_map_data_path = str(Path(__file__).parent.parent.parent.joinpath("data/docking/AD4.1_bound.dat")) + + def gen_ad4_map( + self, + receptor: Path, + ligands: List[Path], + center_x: float, + center_y: float, + center_z: float, + size_x: float = 22.5, + size_y: float = 22.5, + size_z: float = 22.5, + spacing: float = 0.375, + ) -> str: + """ + Generates AD4 map files for AutoDock4, + + Args: + receptor (Path): Input receptor file. + ligands (List[Path]): Input ligand files. + center_x (float): X-coordinate of the grid center. + center_y (float): Y-coordinate of the grid center. + center_z (float): Z-coordinate of the grid center. + size_x (float): Grid size in the X-axis. Default is 22.5. + size_y (float): Grid size in the Y-axis. Default is 22.5. + size_z (float): Grid size in the Z-axis. Default is 22.5. + spacing (float): Grid spacing. Default is 0.375. + + Returns: + str: Path of the generated AD4 map file. + """ + # Initialize variables + prefix = receptor.stem + map_dir = os.path.join(self.workdir, "mapdir") + os.makedirs(map_dir, exist_ok=True) + shutil.copyfile(receptor, os.path.join(map_dir, receptor.name)) + receptor = Path(os.path.join(map_dir, receptor.name)) + # Extract atom types from ligands + atom_types = set() + for ligand in ligands: + tag = False + with open(ligand, "r") as f: + for line in f.readlines(): + if line.strip(): + if line.startswith("> "): + tag = True + elif tag and (line.startswith("> <") or line.startswith("$$$$")): + tag = False + if tag: + atom_types.add(line[13:].strip()) + atom_types = list(atom_types) + logging.info(f"atom_types: {atom_types}") + + npts = [math.ceil(size / spacing) for size in [size_x, size_y, size_z]] + + cmd = "".join([ + f"{self.mgltools_python_path} {self.prepare_gpf4_script_path} ", + f"-r {receptor.name} ", + f"-p gridcenter='{center_x},{center_y},{center_z}' ", + f"-p npts='{npts[0]},{npts[1]},{npts[2]}' ", + f"-p spacing={spacing} -p ligand_types='{','.join(atom_types)}' ", + f"-o {prefix}.gpf && ", + f"sed -i '1i parameter_file {self.ad4_map_data_path}' {prefix}.gpf && ", + f"autogrid4 -p {prefix}.gpf -l {prefix}.glg" + ]) + logging.info(cmd) + resp = subprocess.run( + cmd, + shell=True, + capture_output=True, + encoding="utf-8", + cwd=map_dir, + ) + logging.info(f"Gen ad4 map log: {resp.stdout}") + if resp.returncode != 0: + logging.error(f"Gen ad4 map err: {resp.stderr}") + + return os.path.join(map_dir, prefix) + + def run(self): + resp = subprocess.run( + self.cmd, + capture_output=True, + encoding="utf-8", + ) + logging.info(f"Run Uni-Dock log: {resp.stdout}") + if resp.returncode != 0: + logging.error(f"Run Uni-Dock error: {resp.stderr}") + + result_ligands = [f for f in self.pre_result_ligands if os.path.exists(f)] + return result_ligands + + @staticmethod + def read_scores(ligand_file: Union[str, os.PathLike]) -> List[float]: + score_list = [] + with open(ligand_file, "r") as f: + lines = f.readlines() + for idx, line in enumerate(lines): + if line.startswith("> "): + score = float(lines[idx + 1].partition( + "LOWER_BOUND=")[0][len("ENERGY="):]) + score_list.append(score) + return score_list + + def clean_workdir(self): + shutil.rmtree(self.workdir, ignore_errors=True) + + +@time_logger +def run_unidock( + receptor: Path, + ligands: List[Path], + output_dir: Path, + center_x: float, + center_y: float, + center_z: float, + size_x: float = 22.5, + size_y: float = 22.5, + size_z: float = 22.5, + scoring: str = "vina", + num_modes: int = 10, + search_mode: str = "", + exhaustiveness: int = 256, + max_step: int = 10, + refine_step: int = 5, + score_only: bool = False, + local_only: bool = False, +) -> Tuple[List[Path], List[List[float]]]: + runner = UniDockRunner( + receptor=receptor, ligands=ligands, + center_x=center_x, center_y=center_y, center_z=center_z, + size_x=size_x, size_y=size_y, size_z=size_z, + output_dir=output_dir, + scoring=scoring, num_modes=num_modes, + search_mode=search_mode, + exhaustiveness=exhaustiveness, max_step=max_step, refine_step=refine_step, + score_only=score_only, local_only=local_only, + ) + result_ligands = runner.run() + scores_list = [UniDockRunner.read_scores(ligand) for ligand in result_ligands] + runner.clean_workdir() + + return result_ligands, scores_list diff --git a/unidock_tools/unidock_tools/modules/ligand_prep/__init__.py b/unidock_tools/unidock_tools/modules/ligand_prep/__init__.py new file mode 100644 index 00000000..fb2a1da3 --- /dev/null +++ b/unidock_tools/unidock_tools/modules/ligand_prep/__init__.py @@ -0,0 +1 @@ +from .torsion_tree import TopologyBuilder diff --git a/unidock_tools/unidock_tools/ligand_prepare/topology_builder.py b/unidock_tools/unidock_tools/modules/ligand_prep/torsion_tree.py similarity index 64% rename from unidock_tools/unidock_tools/ligand_prepare/topology_builder.py rename to unidock_tools/unidock_tools/modules/ligand_prep/torsion_tree.py index 552a65f0..607fd654 100644 --- a/unidock_tools/unidock_tools/ligand_prepare/topology_builder.py +++ b/unidock_tools/unidock_tools/modules/ligand_prep/torsion_tree.py @@ -1,52 +1,136 @@ +from typing import Dict, Tuple import os -import shutil -import re - import numpy as np import networkx as nx -import glob - -from concurrent.futures import ThreadPoolExecutor - from rdkit import Chem from rdkit.Chem import GetMolFrags, FragmentOnBonds from rdkit.Chem.rdPartialCharges import ComputeGasteigerCharges -from unidock_tools.ligand_prepare.atom_type import AtomType -from unidock_tools.ligand_prepare.rotatable_bond import RotatableBond -from unidock_tools.ligand_prepare import utils -class TopologyBuilder(object): +ATOM_TYPE_DEFINITION_LIST = [{'smarts': '[#1]', 'atype': 'H', 'comment': 'invisible'}, + {'smarts': '[#1][#7,#8,#9,#15,#16]', 'atype': 'HD', 'comment': None}, + {'smarts': '[#5]', 'atype': 'B', 'comment': None}, + {'smarts': '[C]', 'atype': 'C', 'comment': None}, + {'smarts': '[c]', 'atype': 'A', 'comment': None}, + {'smarts': '[#7]', 'atype': 'NA', 'comment': None}, + {'smarts': '[#8]', 'atype': 'OA', 'comment': None}, + {'smarts': '[#9]', 'atype': 'F', 'comment': None}, + {'smarts': '[#12]', 'atype': 'Mg', 'comment': None}, + {'smarts': '[#14]', 'atype': 'Si', 'comment': None}, + {'smarts': '[#15]', 'atype': 'P', 'comment': None}, + {'smarts': '[#16]', 'atype': 'S', 'comment': None}, + {'smarts': '[#17]', 'atype': 'Cl', 'comment': None}, + {'smarts': '[#20]', 'atype': 'Ca', 'comment': None}, + {'smarts': '[#25]', 'atype': 'Mn', 'comment': None}, + {'smarts': '[#26]', 'atype': 'Fe', 'comment': None}, + {'smarts': '[#30]', 'atype': 'Zn', 'comment': None}, + {'smarts': '[#35]', 'atype': 'Br', 'comment': None}, + {'smarts': '[#53]', 'atype': 'I', 'comment': None}, + {'smarts': '[#7X3v3][a]', 'atype': 'N', 'comment': 'pyrrole, aniline'}, + {'smarts': '[#7X3v3][#6X3v4]', "atype": 'N', 'comment': 'amide'}, + {'smarts': '[#7+1]', 'atype': 'N', 'comment': 'ammonium, pyridinium'}, + {'smarts': '[SX2]', 'atype': 'SA', 'comment': 'sulfur acceptor'}] + + +def assign_atom_properties(mol: Chem.rdchem.Mol): + atom_positions = mol.GetConformer().GetPositions() + num_atoms = mol.GetNumAtoms() + + internal_atom_idx = 0 + for atom_idx in range(num_atoms): + atom = mol.GetAtomWithIdx(atom_idx) + atom.SetIntProp('sdf_atom_idx', atom_idx + 1) + if not atom.HasProp('atom_name'): + atom_element = atom.GetSymbol() + atom_name = atom_element + str(internal_atom_idx + 1) + atom.SetProp('atom_name', atom_name) + atom.SetProp('residue_name', 'MOL') + atom.SetIntProp('residue_idx', 1) + atom.SetProp('chain_idx', 'A') + internal_atom_idx += 1 + + atom.SetDoubleProp('charge', atom.GetDoubleProp('_GasteigerCharge')) + atom.SetDoubleProp('x', atom_positions[atom_idx, 0]) + atom.SetDoubleProp('y', atom_positions[atom_idx, 1]) + atom.SetDoubleProp('z', atom_positions[atom_idx, 2]) + + +class AtomType: + def __init__(self): + self.atom_type_definition_list = ATOM_TYPE_DEFINITION_LIST + + def assign_atom_types(self, mol: Chem.rdchem.Mol): + for atom_type_dict in self.atom_type_definition_list: + smarts = atom_type_dict['smarts'] + atom_type = atom_type_dict['atype'] + + pattern_mol = Chem.MolFromSmarts(smarts) + pattern_matches = mol.GetSubstructMatches(pattern_mol) + for pattern_match in pattern_matches: + atom = mol.GetAtomWithIdx(pattern_match[0]) + atom.SetProp('atom_type', atom_type) + + def get_docking_atom_types(self, mol: Chem.rdchem.Mol) -> Dict[int, str]: + atom_ind_type_map = dict() + for atom_type_dict in self.atom_type_definition_list: + smarts = atom_type_dict["smarts"] + atom_type = atom_type_dict["atype"] + pattern_mol = Chem.MolFromSmarts(smarts) + pattern_matches = mol.GetSubstructMatches(pattern_mol) + for pattern_match in pattern_matches: + atom_ind = pattern_match[0] + atom_ind_type_map[atom_ind] = atom_type + return atom_ind_type_map + + +class RotatableBond: def __init__(self, - ligand_sdf_file_name, - working_dir_name='.'): - - self.ligand_sdf_file_name = ligand_sdf_file_name - - self.working_dir_name = os.path.abspath(working_dir_name) - - ligand_sdf_base_file_name = os.path.basename(self.ligand_sdf_file_name) - ligand_file_name_prefix = ligand_sdf_base_file_name.split('.')[0] - - ligand_pdbqt_base_file_name = ligand_file_name_prefix + '.pdbqt' - self.ligand_pdbqt_file_name = os.path.join(self.working_dir_name, ligand_pdbqt_base_file_name) - - ligand_torsion_tree_sdf_base_file_name = ligand_file_name_prefix + '_prepared.sdf' - self.ligand_torsion_tree_sdf_file_name = os.path.join(self.working_dir_name, ligand_torsion_tree_sdf_base_file_name) + min_macrocycle_size: int = 7, + max_macrocycle_size: int = 33, + double_bond_penalty: int = 50, + max_breaks: int = 4): + + self.rotatable_bond_smarts = '[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]' + self.amide_bond_smarts = '[C&$(C=O)]-[N&$(NC=O);v3;H1,H2;0]' + self.conjugate_bond_smarts = '*=*[*]=,#,:[*]' + self.rotatable_bond_pattern = Chem.MolFromSmarts(self.rotatable_bond_smarts) + self.amide_bond_pattern = Chem.MolFromSmarts(self.amide_bond_smarts) + self.conjugate_bond_pattern = Chem.MolFromSmarts(self.conjugate_bond_smarts) + + self.min_macrocycle_size = min_macrocycle_size + self.max_macrocycle_size = max_macrocycle_size + self.double_bond_penalty = double_bond_penalty + self.max_breaks = max_breaks + + def identify_rotatable_bonds(self, mol: Chem.rdchem.Mol): + default_rotatable_bond_info_list = list(mol.GetSubstructMatches(self.rotatable_bond_pattern)) + amide_rotatable_bond_info_list = list(mol.GetSubstructMatches(self.amide_bond_pattern)) + + for amide_rotatable_bond_info in amide_rotatable_bond_info_list: + amide_rotatable_bond_info_reversed = tuple(reversed(amide_rotatable_bond_info)) + if amide_rotatable_bond_info in default_rotatable_bond_info_list: + default_rotatable_bond_info_list.remove(amide_rotatable_bond_info) + elif amide_rotatable_bond_info_reversed in default_rotatable_bond_info_list: + default_rotatable_bond_info_list.remove(amide_rotatable_bond_info_reversed) + + return default_rotatable_bond_info_list + + +class TopologyBuilder: + def __init__(self, mol: Chem.rdchem.Mol): + self.mol = mol self.atom_typer = AtomType() self.rotatable_bond_finder = RotatableBond() def build_molecular_graph(self): - mol = Chem.SDMolSupplier(self.ligand_sdf_file_name, removeHs=False)[0] - + mol = self.mol self.atom_typer.assign_atom_types(mol) ComputeGasteigerCharges(mol) - utils.assign_atom_properties(mol) + assign_atom_properties(mol) rotatable_bond_info_list = self.rotatable_bond_finder.identify_rotatable_bonds(mol) - bond_list = list(mol.GetBonds()) rotatable_bond_idx_list = [] for bond in bond_list: @@ -63,8 +147,7 @@ def build_molecular_graph(self): num_fragments = len(splitted_mol_list) - ## Find fragment as the root node - ############################################################################## + # 1. Find fragment as the root node num_fragment_atoms_list = [None] * num_fragments for fragment_idx in range(num_fragments): fragment = splitted_mol_list[fragment_idx] @@ -73,11 +156,10 @@ def build_molecular_graph(self): root_fragment_idx = None root_fragment_idx = np.argmax(num_fragment_atoms_list) - ############################################################################## - ## Build torsion tree - ### Add atom info into nodes - ############################################################################## + # 2. Build torsion tree + + # 2-1. Add atom info into nodes torsion_tree = nx.Graph() node_idx = 0 root_fragment = splitted_mol_list[root_fragment_idx] @@ -110,7 +192,6 @@ def build_molecular_graph(self): fragment = splitted_mol_list[fragment_idx] num_fragment_atoms = fragment.GetNumAtoms() atom_info_list = [None] * num_fragment_atoms - for atom_idx in range(num_fragment_atoms): atom = fragment.GetAtomWithIdx(atom_idx) atom_info_dict = {} @@ -130,10 +211,7 @@ def build_molecular_graph(self): torsion_tree.add_node(node_idx, atom_info_list=atom_info_list) node_idx += 1 - ############################################################################## - - ### Add edge info - ############################################################################## + # 2-2. Add edge info num_rotatable_bonds = len(rotatable_bond_info_list) for edge_idx in range(num_rotatable_bonds): rotatable_bond_info = rotatable_bond_info_list[edge_idx] @@ -175,12 +253,10 @@ def build_molecular_graph(self): begin_atom_name=begin_atom_name, end_atom_name=end_atom_name) - ############################################################################## - self.torsion_tree = torsion_tree self.mol = mol - def __deep_first_search__(self, node_idx): + def _deep_first_search(self, node_idx): if node_idx == 0: self.pdbqt_atom_line_list.append('ROOT\n') atom_info_list = self.torsion_tree.nodes[node_idx]['atom_info_list'] @@ -259,12 +335,15 @@ def __deep_first_search__(self, node_idx): parent_atom_idx = self.atom_idx_info_mapping_dict[parent_atom_name] offspring_atom_idx = self.atom_idx_info_mapping_dict[offspring_atom_name] - self.branch_info_list.append((parent_atom_name, str(parent_atom_idx), offspring_atom_name, str(offspring_atom_idx))) - self.pdbqt_atom_line_list.append(self.pdbqt_branch_line_format.format('BRANCH', parent_atom_idx, offspring_atom_idx)) - self.__deep_first_search__(neighbor_node_idx) - self.pdbqt_atom_line_list.append(self.pdbqt_end_branch_line_format.format('ENDBRANCH', parent_atom_idx, offspring_atom_idx)) + self.branch_info_list.append( + (parent_atom_name, str(parent_atom_idx), offspring_atom_name, str(offspring_atom_idx))) + self.pdbqt_atom_line_list.append( + self.pdbqt_branch_line_format.format('BRANCH', parent_atom_idx, offspring_atom_idx)) + self._deep_first_search(neighbor_node_idx) + self.pdbqt_atom_line_list.append( + self.pdbqt_end_branch_line_format.format('ENDBRANCH', parent_atom_idx, offspring_atom_idx)) - def write_pdbqt_file(self): + def write_pdbqt_file(self, out_file: str = ''): self.pdbqt_remark_line_list = [] self.pdbqt_atom_line_list = [] @@ -274,26 +353,23 @@ def write_pdbqt_file(self): self.pdbqt_end_branch_line_format = '{:9s} {:3d} {:3d}\n' self.torsion_dof_line_format = '{:7s} {:d}' - ## Prepare pdbqt atom lines - #################################################################################################### + # 1. Prepare PDBQT atom lines self.atom_idx_info_mapping_dict = {} self.branch_info_list = [] self.visited_node_idx_set = set() self.pdbqt_atom_idx = 1 - self.__deep_first_search__(0) + self._deep_first_search(0) self.num_torsions = len(self.branch_info_list) self.pdbqt_atom_line_list.append(self.torsion_dof_line_format.format('TORSDOF', self.num_torsions)) - #################################################################################################### - ## Prepare pdbqt remark lines - #################################################################################################### - self.pdbqt_remark_line_list.append('REMARK ' + str(self.num_torsions) + ' active torsions:\n') + # 2. Prepare PDBQT remark lines + self.pdbqt_remark_line_list.append('REMARK ' + str(self.num_torsions) + ' active torsions:\n') self.pdbqt_remark_line_list.append("REMARK status: ('A' for Active; 'I' for Inactive)\n") for torsion_idx in range(self.num_torsions): branch_info_tuple = self.branch_info_list[torsion_idx] remark_torsion_info_tuple = ('REMARK', - torsion_idx+1, + torsion_idx + 1, 'A', 'between', 'atoms:', @@ -302,15 +378,14 @@ def write_pdbqt_file(self): branch_info_tuple[2] + '_' + branch_info_tuple[3]) self.pdbqt_remark_line_list.append(self.pdbqt_remark_torsion_line_format.format(*remark_torsion_info_tuple)) - #################################################################################################### self.pdbqt_line_list = self.pdbqt_remark_line_list + self.pdbqt_atom_line_list - with open(self.ligand_pdbqt_file_name, 'w') as ligand_pdbqt_file: + with open(out_file, 'w') as f: for pdbqt_line in self.pdbqt_line_list: - ligand_pdbqt_file.write(pdbqt_line) + f.write(pdbqt_line) - def write_constraint_bpf_file(self): + def write_constraint_bpf_file(self, out_path: str = ''): self.core_bpf_remark_line_list = [] self.core_bpf_atom_line_list = [] self.core_bpf_atom_line_format = '{:8.3f}\t{:8.3f}\t{:8.3f}\t{:6.2f}\t{:6.2f}\t{:3s}\t{:<2s}\n' @@ -331,11 +406,12 @@ def write_constraint_bpf_file(self): self.core_bpf_line_list = self.core_bpf_remark_line_list + self.core_bpf_atom_line_list - with open(self.ligand_core_bpf_file_name, 'w') as ligand_core_bpf_file: + os.makedirs(os.path.dirname(os.path.abspath(out_path)), exist_ok=True) + with open(out_path, 'w') as ligand_core_bpf_file: for core_bpf_line in self.core_bpf_line_list: ligand_core_bpf_file.write(core_bpf_line) - def write_torsion_tree_sdf_file(self): + def get_sdf_torsion_tree_info(self) -> Tuple[str, str, str]: fragment_info_string = '' torsion_info_string = '' atom_info_string = '' @@ -348,7 +424,7 @@ def write_torsion_tree_sdf_file(self): for atom_info_dict in atom_info_list: fragment_info_string += str(atom_info_dict['sdf_atom_idx']) fragment_info_string += ' ' - + fragment_info_string = fragment_info_string[:-1] fragment_info_string += '\n' @@ -367,91 +443,27 @@ def write_torsion_tree_sdf_file(self): for atom in self.mol.GetAtoms(): sdf_atom_idx = str(atom.GetIntProp('sdf_atom_idx')) charge = str(atom.GetDoubleProp('charge')) + if charge == "nan": + charge = "0" atom_type = atom.GetProp('atom_type') - atom_info = str(sdf_atom_idx).ljust(3) + str(charge)[:10].ljust(10) + atom_type.ljust(2) + atom_info = str(sdf_atom_idx).ljust(3) + charge[:10].ljust(10) + atom_type.ljust(2) atom_info_string += atom_info atom_info_string += '\n' - self.mol.SetProp('fragInfo', fragment_info_string) - self.mol.SetProp('torsionInfo', torsion_info_string) - self.mol.SetProp('atomInfo', atom_info_string) - - writer = Chem.SDWriter(self.ligand_torsion_tree_sdf_file_name) - writer.write(self.mol) - writer.flush() - writer.close() - - -def set_properties(mol, props_dict): - for key, value in props_dict.items(): - if isinstance(value, int): - mol.SetIntProp(key, value) - elif isinstance(value, float): - mol.SetDoubleProp(key, value) - elif isinstance(value, str): - mol.SetProp(key, value) - - -def add_hydrogen_from_sdf(ligand_file:str, output_file:str, rdkit: bool = True): - import subprocess - from io import BytesIO - - mol = Chem.SDMolSupplier(ligand_file, removeHs=False, sanitize=True)[0] - props_dict = mol.GetPropsAsDict() - - if rdkit: - addH_mol = Chem.AddHs(mol, addCoords=True) - else: - mol_block = Chem.MolToMolBlock(mol, kekulize=True) - assert subprocess.call("which obabel", shell=True) == 0, "OpenBabel is not installed. Please install it first" - mol_str = subprocess.check_output(["obabel", "-imol", "-osdf", "-h", "--gen3d"], - text=True, input=mol_block, stderr=subprocess.DEVNULL) - bstr = BytesIO(bytes(mol_str, encoding='utf-8')) - addH_mol = next(Chem.ForwardSDMolSupplier(bstr, removeHs=False, sanitize=True)) - - set_properties(mol=addH_mol, props_dict=props_dict) - with Chem.SDWriter(output_file) as writer: - writer.write(addH_mol) - - -def prepare_ligands(SDFFiles, output_dir='./ligands_prepared'): - os.makedirs(output_dir, exist_ok=True) - - addh_sdf_files = [] - tmp_dir = f'./addh_dir' - os.makedirs(tmp_dir, exist_ok=True) - for sdf_file in SDFFiles: - addh_path = os.path.join(tmp_dir, os.path.basename(sdf_file)) - add_hydrogen_from_sdf(sdf_file, addh_path) - addh_sdf_files.append(addh_path) - - def _convert_file(ligand): - basename = os.path.basename(ligand) - basename_prefix = basename.split('.')[0] - try: - topo=TopologyBuilder(ligand, output_dir) - topo.build_molecular_graph() - topo.write_torsion_tree_sdf_file() - print("ligand %s preperation successful"%basename_prefix) - except Exception as e: - print("%s, ligand %s preperation failed"%(e, basename_prefix)) - - - with ThreadPoolExecutor() as executor: - executor.map(_convert_file, addh_sdf_files) - - basenames = [os.path.basename(ligand) for ligand in SDFFiles] - basename_prefixs = [basename.split('.')[0] for basename in basenames] - - ligands_prepared = [] - for basename_prefix in basename_prefixs: - ligand_prepared_filename = "%s/%s_prepared.sdf"%(output_dir, basename_prefix) - if os.path.exists(ligand_prepared_filename): - ligands_prepared.append(ligand_prepared_filename) - - ligands_num = len(SDFFiles) - ligands_prepared_num = len(ligands_prepared) - print("%d sdf format ligands have been prepared successfully in total %d"%(ligands_prepared_num, ligands_num)) - shutil.rmtree(tmp_dir, ignore_errors=True) - - return ligands_prepared + return fragment_info_string, torsion_info_string, atom_info_string + + def write_sdf_file(self, out_file: str = ''): + fragment_info_string, torsion_info_string, atom_info_string = self.get_sdf_torsion_tree_info() + self.mol.SetProp("fragInfo", fragment_info_string) + self.mol.SetProp("torsionInfo", torsion_info_string) + self.mol.SetProp("atomInfo", atom_info_string) + if out_file: + os.makedirs(os.path.dirname(os.path.abspath(out_file)), exist_ok=True) + with Chem.SDWriter(out_file) as writer: + writer.write(self.mol) + + +def generate_topology(mol: Chem.rdchem.Mol, out_file: str = ''): + topology_builder = TopologyBuilder(mol) + topology_builder.build_molecular_graph() + topology_builder.write_pdbqt_file(out_file=out_file) \ No newline at end of file diff --git a/unidock_tools/unidock_tools/modules/protein_prep/__init__.py b/unidock_tools/unidock_tools/modules/protein_prep/__init__.py new file mode 100644 index 00000000..f8efffb9 --- /dev/null +++ b/unidock_tools/unidock_tools/modules/protein_prep/__init__.py @@ -0,0 +1 @@ +from .pdb2pdbqt import pdb2pdbqt diff --git a/unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py b/unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py new file mode 100644 index 00000000..4a9b831c --- /dev/null +++ b/unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py @@ -0,0 +1,110 @@ +from typing import Union, List +import os +from math import isnan, isinf +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit.Chem.rdchem import BondType + + +def get_pdbqt_atom_lines(mol: Chem.rdchem.Mol, donors: List[int], acceptors: List[int]): + atom_lines = [line.replace('HETATM', 'ATOM ') + for line in Chem.MolToPDBBlock(mol).split('\n') + if line.startswith('HETATM') or line.startswith('ATOM')] + + pdbqt_lines = [] + for idx, atom in enumerate(mol.GetAtoms()): + pdbqt_line = atom_lines[idx][:56] + + pdbqt_line += '0.00 0.00 ' # append empty vdW and ele + # Get charge + charge = 0. + fields = ['_MMFF94Charge', '_GasteigerCharge', '_TriposPartialCharge'] + for f in fields: + if atom.HasProp(f): + charge = atom.GetDoubleProp(f) + break + # FIXME: this should not happen, blame RDKit + if isnan(charge) or isinf(charge): + charge = 0. + pdbqt_line += ('%.3f' % charge).rjust(6) + + # Get atom type + pdbqt_line += ' ' + atomicnum = atom.GetAtomicNum() + atomhybridization = atom.GetHybridization() + atombondsnum = atom.GetDegree() + if atomicnum == 6 and atom.GetIsAromatic(): + pdbqt_line += 'A ' + elif atomicnum == 7 and idx in acceptors: + pdbqt_line += 'NA' + elif atomicnum == 8 and idx in acceptors: + pdbqt_line += 'OA' + elif atomicnum == 1 and atom.GetNeighbors()[0].GetIdx() in donors: + pdbqt_line += 'HD' + elif atomicnum == 1 and atom.GetNeighbors()[0].GetIdx() not in donors: + pdbqt_line += 'H ' + elif atomicnum == 16 and ( + (atomhybridization == Chem.HybridizationType.SP3 and atombondsnum != 4) or + atomhybridization == Chem.HybridizationType.SP2): + pdbqt_line += 'SA' + else: + if len(atom.GetSymbol()) > 1: + pdbqt_line += atom.GetSymbol() + else: + pdbqt_line += (atom.GetSymbol() + ' ') + pdbqt_lines.append(pdbqt_line) + return pdbqt_lines + + +def receptor_mol_to_pdbqt_str(mol: Chem.rdchem.Mol): + # make a copy of molecule + mol = Chem.Mol(mol) + + # Identify donors and acceptors for atom typing + # Acceptors + patt = Chem.MolFromSmarts('[$([O;H1;v2]),' + '$([O;H0;v2;!$(O=N-*),' + '$([O;-;!$(*-N=O)]),' + '$([o;+0])]),' + '$([n;+0;!X3;!$([n;H1](cc)cc),' + '$([$([N;H0]#[C&v4])]),' + '$([N&v3;H0;$(Nc)])]),' + '$([F;$(F-[#6]);!$(FC[F,Cl,Br,I])])]') + acceptors = list(map(lambda x: x[0], mol.GetSubstructMatches(patt, maxMatches=mol.GetNumAtoms()))) + # Donors + patt = Chem.MolFromSmarts('[$([N&!H0&v3,N&!H0&+1&v4,n&H1&+0,$([$([Nv3](-C)(-C)-C)]),' + '$([$(n[n;H1]),' + '$(nc[n;H1])])]),' + # Guanidine can be tautormeic - e.g. Arginine + '$([NX3,NX2]([!O,!S])!@C(!@[NX3,NX2]([!O,!S]))!@[NX3,NX2]([!O,!S])),' + '$([O,S;H1;+0])]') + donors = list(map(lambda x: x[0], mol.GetSubstructMatches(patt, maxMatches=mol.GetNumAtoms()))) + AllChem.ComputeGasteigerCharges(mol) + + atom_lines = get_pdbqt_atom_lines(mol, donors, acceptors) + assert len(atom_lines) == mol.GetNumAtoms() + + pdbqt_lines = ['REMARK Name = ' + (mol.GetProp('_Name') if mol.HasProp('_Name') else '')] + pdbqt_lines.extend(atom_lines) + + return "\n".join(pdbqt_lines) + + +def pdb2pdbqt(pdbfile: Union[str, os.PathLike], out_file: Union[str, os.PathLike]): + receptor_mol = Chem.MolFromPDBFile(str(pdbfile), removeHs=False) + pdbqt_str = receptor_mol_to_pdbqt_str(receptor_mol) + with open(out_file, 'w') as f: + f.write(pdbqt_str) + + +if __name__ == "__main__": + import argparse + + parser = argparse.ArgumentParser(description="Script to convert receptor from PDB to PDBQT format") + parser.add_argument("-r", "--receptor_file", type=str, required=True, + help="receptor file in PDB format") + parser.add_argument("-o", "--out_file", type=str, required=True, + help="output file in PDBQT format") + args = parser.parse_args() + + pdb2pdbqt(args.receptor_file, args.out_file) diff --git a/unidock_tools/unidock_tools/protein_prepare/protein_prepare.py b/unidock_tools/unidock_tools/protein_prepare/protein_prepare.py deleted file mode 100644 index 1ccb06a7..00000000 --- a/unidock_tools/unidock_tools/protein_prepare/protein_prepare.py +++ /dev/null @@ -1,58 +0,0 @@ -import os -import shutil -from pathlib import Path -import subprocess - - -class DockingProteinPrepare: - def __init__(self, input_protein_path:str, output_protein_path:str=''): - self.input_protein_path = input_protein_path - if not output_protein_path: - output_protein_path = os.path.splitext(input_protein_path)[0] + '.pdbqt' - self.output_protein_path = output_protein_path - - def pdb2pdbqt(self, protein_path:str, output_path:str, active_name_env: str = "mgltools") -> None: - """ Locates mgltools and converts the pdb receptor file to pdbqt format""" - conda_bin_env = shutil.which("conda") - if not conda_bin_env: - raise KeyError("Conda env not found, please install conda first.") - conda_env = str(os.path.dirname(os.path.dirname(conda_bin_env))) - mgl_env_path = Path(conda_env) / "envs" / active_name_env - env_not_found = False - if not mgl_env_path.exists(): - env_not_found = True - # in case not the default name, find it - result = subprocess.run(["conda", "info", "--envs"], capture_output=True, text=True) - for line in result.stdout.strip().split("\n"): - if "*" in set(line.split("")): - mgl_env_path = Path(line.split()[-1]) - if mgl_env_path.exists(): - env_not_found = False - break - - if env_not_found: - raise KeyError("To prepare a PDB format protein, you need to install MGLTools first.\ - (First install conda, then run 'conda create -n mgltools mgltools -c bioconda')") - - pythonsh_path = mgl_env_path / "bin" / "pythonsh" - prepare_script_path = mgl_env_path / "MGLToolsPckgs" / "AutoDockTools" / "Utilities24" / "prepare_receptor4.py" - # catch problems early - assert prepare_script_path.exists(), f"prepare_receptor4.py not found in {prepare_script_path}" - cmd = f"{pythonsh_path} {prepare_script_path} -r {protein_path} -o {output_path} -U nphs_lps_nonstdres" - resp = subprocess.run(cmd, shell=True, - stdout=subprocess.PIPE, stderr=subprocess.PIPE, - encoding="utf-8") - print(resp.stdout) - if resp.stderr: - print(resp.stderr) - - def run(self) -> str: - # tmp_pdb_path = os.path.join(os.path.splitext(self.input_protein_path)[0] + "_clean.pdb") - # pdb_cleaner = ReceptorPDBReader(self.input_protein_path, output_protein_path=tmp_pdb_path) - # pdb_cleaner.run_receptor_system_cleaning() - - self.pdb2pdbqt(self.input_protein_path, self.output_protein_path) - - # Path(tmp_pdb_path).unlink(missing_ok=True) - - return self.output_protein_path \ No newline at end of file diff --git a/unidock_tools/unidock_tools/protein_prepare/receptor_pdb_reader.py b/unidock_tools/unidock_tools/protein_prepare/receptor_pdb_reader.py deleted file mode 100644 index 7f51e05b..00000000 --- a/unidock_tools/unidock_tools/protein_prepare/receptor_pdb_reader.py +++ /dev/null @@ -1,155 +0,0 @@ -import os -import string -import shutil -import uuid -from shutil import copyfile -import numpy as np - -import MDAnalysis as mda - -class ReceptorPDBReader(object): - def __init__(self, - protein_pdb_file_name, - kept_ligand_resname_list=None, - ligand_as_hetatm=False, - output_protein_path='',): - - self.protein_pdb_file_name = protein_pdb_file_name - self.kept_ligand_resname_list = kept_ligand_resname_list - self.ligand_as_hetatm = ligand_as_hetatm - self.output_protein_path = output_protein_path - self.working_dir_name = f'/tmp/{uuid.uuid4().hex}' - - def __prepare_protein_pdb_file__(self): - input_pdb_file_name = self.protein_pdb_file_name - fixed_pdb_file_name = os.path.join(self.working_dir_name, 'protein_fixed.pdb') - pdb4amber_pdb_file_name = os.path.join(self.working_dir_name, 'protein_pdb4amber.pdb') - tleap_pdb_file_name = os.path.join(self.working_dir_name, 'protein_tleap.pdb') - cleaned_pdb_file_name = os.path.join(self.working_dir_name, 'protein.pdb') - pdb4amber_log_file_name = os.path.join(self.working_dir_name, 'pdb4amber.log') - - protein_universe = mda.Universe(input_pdb_file_name) - protein_ag = protein_universe.select_atoms('protein and not name H*') - - protein_original_segid_list = protein_ag.segments.segids.tolist() - if len(protein_original_segid_list) == 1: - if protein_original_segid_list[0] == '' or protein_original_segid_list[0] == 'SYSTEM' or protein_original_segid_list[0] == 'SYST': - protein_original_segid_list = ['X'] - - protein_original_resid_list = protein_ag.residues.resids.tolist() - protein_original_resname_list = protein_ag.residues.resnames.tolist() - -# removed_atom_idx_list = [] -# for atom in protein_ag: -# if atom.name[0].isnumeric(): -# if int(atom.name[0]) == 1: -# atom.name = atom.name[1:] -# else: -# removed_atom_idx_list.append(str(atom.index)) - -# protein_fix_selection_string = 'not index ' + ' '.join(removed_atom_idx_list) -# protein_fix_ag = protein_ag.select_atoms(protein_fix_selection_string) - -# for atom in protein_fix_ag: -# if atom.name == 'OCT': -# atom.name = 'OXT' - - protein_ag.write(fixed_pdb_file_name, bonds=None) - -# pdb4amber_command = f'cd {self.working_dir_name}; pdb4amber -i {fixed_pdb_file_name} -o {pdb4amber_pdb_file_name} --reduce -d -l {pdb4amber_log_file_name}; cd - >> cd.log' -# os.system(pdb4amber_command) - - pdb4amber_command = f'cd {self.working_dir_name}; pdb4amber -i {fixed_pdb_file_name} -o {pdb4amber_pdb_file_name} -d -l {pdb4amber_log_file_name}; cd - >> cd.log' - os.system(pdb4amber_command) - - tleap_source_file_name = os.path.join(os.path.dirname(__file__), 'templates', 'tleap_protein_template.in') - tleap_destination_file_name = os.path.join(self.working_dir_name, 'tleap.in') - copyfile(tleap_source_file_name, tleap_destination_file_name) - - tleap_command = f'cd {self.working_dir_name}; tleap -f tleap.in >> tleap.log; cd - >> tleap.log' - os.system(tleap_command) - -# protein_cleaned_universe = mda.Universe(pdb4amber_pdb_file_name) - protein_cleaned_universe = mda.Universe(tleap_pdb_file_name) - - protein_cleaned_ag = protein_cleaned_universe.atoms - segment_group = protein_cleaned_ag.segments - residue_group = protein_cleaned_ag.residues - for current_segment_idx, current_segment in enumerate(segment_group): - current_segid = protein_original_segid_list[current_segment_idx] - current_segment.segid = current_segid - - for current_atom in current_segment.atoms: - current_atom.chainID = current_segid - current_atom.record_type = 'ATOM' - - for current_residue_idx, current_residue in enumerate(residue_group): - current_resid = protein_original_resid_list[current_residue_idx] - current_resname = protein_original_resname_list[current_residue_idx] - current_residue.resid = current_resid - current_residue.resname = current_resname - - protein_cleaned_ag.write(cleaned_pdb_file_name, bonds=None) - - available_segid_array = np.array(list(string.ascii_uppercase)) - current_segid_idx = np.where(available_segid_array == current_segid)[0][0] - next_segid_idx = current_segid_idx + 1 - return next_segid_idx, cleaned_pdb_file_name - - def __prepare_ligand_pdb_file__(self, ligand_segid_idx, ligand_resname, ligand_as_hetatm): - input_pdb_file_name = self.protein_pdb_file_name - available_segid_list = list(string.ascii_uppercase) - ligand_segid = available_segid_list[ligand_segid_idx] - next_segid_idx = ligand_segid_idx + 1 - - ligand_ag = mda.Universe(input_pdb_file_name).select_atoms('resname ' + ligand_resname) - ligand_universe = mda.Merge(ligand_ag) - segment_group = ligand_universe.segments - ligand_segment = segment_group[0] - ligand_segment.segid = ligand_segid - ligand_residue = ligand_segment.residues[0] - ligand_residue.resname = ligand_resname - ligand_residue.resid = 1 - ligand_atoms = ligand_residue.atoms - - for atom_idx, atom in enumerate(ligand_atoms): - atom.chainID = ligand_segid - - if ligand_as_hetatm: - atom.record_type = 'HETATM' - else: - atom.record_type = 'ATOM' - - atom_element = atom.element - atom_name = atom_element + str(atom_idx + 1) - atom.name = atom_name - - output_pdb_file_name = os.path.join(self.working_dir_name, ligand_resname + '.pdb') - segment_group.atoms.write(output_pdb_file_name, bonds=None) - return next_segid_idx, output_pdb_file_name - - def run_receptor_system_cleaning(self): - self.current_ligand_segid_idx, cleaned_protein_pdb_file_name = self.__prepare_protein_pdb_file__() - receptor_component_pdb_file_name_list = [cleaned_protein_pdb_file_name] - if self.kept_ligand_resname_list is not None: - for ligand_resname in self.kept_ligand_resname_list: - self.current_ligand_segid_idx, ligand_pdb_file_name = self.__prepare_ligand_pdb_file__(self.current_ligand_segid_idx, ligand_resname, self.ligand_as_hetatm) - receptor_component_pdb_file_name_list.append(ligand_pdb_file_name) - - num_receptor_components = len(receptor_component_pdb_file_name_list) - receptor_ag_list = [None] * num_receptor_components - for component_idx in range(num_receptor_components): - receptor_component_pdb_file_name = receptor_component_pdb_file_name_list[component_idx] - component_ag = mda.Universe(receptor_component_pdb_file_name).atoms - receptor_ag_list[component_idx] = component_ag - - receptor_universe = mda.Merge(*receptor_ag_list) - receptor_ag = receptor_universe.atoms - - receptor_pdb_file_name = self.output_protein_path - if receptor_pdb_file_name: - receptor_pdb_file_name = os.path.splitext(self.protein_pdb_file_name)[0] + '_cleaned.pdb' - receptor_ag.write(receptor_pdb_file_name, bonds=None) - shutil.rmtree("templates", ignore_errors=True) - - return receptor_pdb_file_name diff --git a/unidock_tools/unidock_tools/protein_prepare/templates/tleap_protein_template.in b/unidock_tools/unidock_tools/protein_prepare/templates/tleap_protein_template.in deleted file mode 100644 index 7adea1f2..00000000 --- a/unidock_tools/unidock_tools/protein_prepare/templates/tleap_protein_template.in +++ /dev/null @@ -1,7 +0,0 @@ -source leaprc.protein.ff19SB -set default PBRadii mbondi3 - -protein = loadPdb protein_pdb4amber.pdb -savePdb protein protein_tleap.pdb - -quit diff --git a/unidock_tools/unidock_tools/unidock.py b/unidock_tools/unidock_tools/unidock.py deleted file mode 100644 index dd97546d..00000000 --- a/unidock_tools/unidock_tools/unidock.py +++ /dev/null @@ -1,340 +0,0 @@ -import os, shutil -import subprocess -import glob -import argparse - -from rdkit import Chem - -from unidock_tools.ligand_prepare import prepare_ligands -from unidock_tools.generate_bias import Bpf - - -class UniDock(): - def __init__(self, receptor:str, scoring:str='vina', output_dir:str='./docking_results'): - """ - Initialize the UniDock class with the given parameters. - - :param scoring: Docking scoring function. Options: 'vina', 'vinardo', 'gnina'. Default: 'vina'. - :param output_dir: Directory where the docking results will be saved. Default: './docking_results'. - """ - if scoring in ['vina', 'vinardo']: - self.scoring = scoring - self.rescoring = None - elif scoring in ['gnina']: - self.scoring = 'vina' - self.rescoring = scoring - - self.set_receptor(receptor) - self.ligand_input_method = ["ligand", "batch", "gpu_batch", "ligand_index"] - self.mode = ["ligand_bias", "reference"] - - self.command_scoring = '--scoring %s'%self.scoring - self.command_ligand = '' - - self.output_dir = output_dir - # delete output directory if it already exists ? - if not os.path.exists(self.output_dir): - os.makedirs(self.output_dir, exist_ok=True) - - self.ligands_prepared_dir = "%s/ligands_prepared"%self.output_dir - os.makedirs(self.ligands_prepared_dir, exist_ok=True) - - def set_receptor(self, receptor:str): - """ - Set the receptor file for the docking. - - :param receptor: Path to the receptor file (PDBQT format). - """ - file_format = os.path.splitext(receptor)[1] - if file_format == ".pdb": - from unidock_tools.protein_prepare.protein_prepare import DockingProteinPrepare - - preparer = DockingProteinPrepare(input_protein_path=receptor, output_protein_path=os.path.splitext(receptor)[0] + '.pdbqt') - self.receptor = preparer.run() - elif file_format == ".pdbqt": - self.receptor = receptor - else: - raise ValueError(f"unsupported receptor file format {file_format}") - - def set_ligand_index(self, ligand_index:str): - """ - Set the ligand index file for the docking. - - :param ligandv: Path to the ligand index file. - :param need_prepare: Whether the ligands need to be prepared. Default: True. - """ - self.PDBQT = [] - self.SDF = [] - with open(ligand_index, 'r') as f: - ligands = f.readlines() - ligands = [ligand.strip() for ligand in ligands] - - for ligand in ligands: - basename = os.path.basename(ligand) - format = basename.split('.')[-1] - if format == "sdf": - self.SDF.append(ligand) - elif format == "pdbqt": - self.PDBQT.append(ligand) - - if len(self.SDF) > 0: - print("Preparing ligand file...") - self.ligands = prepare_ligands(self.SDF, output_dir=self.ligands_prepared_dir) + self.PDBQT - else: - self.ligands = self.PDBQT - - ligand_prepared_index_file = "%s/ligands.dat"%self.output_dir - with open(ligand_prepared_index_file, 'w') as f: - for ligand in self.ligands: - f.write("%s\n"%ligand) - - self.command_ligand = '--ligand_index %s'%(ligand_prepared_index_file) - - def set_gpu_batch(self, ligands:list): - """ - Set the ligands GPU batch for the docking. - - :param ligandv: Path to the ligand index file. - :param need_prepare: Whether the ligands need to be prepared. Default: True. - """ - self.PDBQT = [] - self.SDF = [] - for ligand in ligands: - basename = os.path.basename(ligand) - format = basename.split('.')[-1] - if format == "sdf": - self.SDF.append(ligand) - elif format == "pdbqt": - self.PDBQT.append(ligand) - - if len(self.SDF) > 0: - print("Preparing ligand file...") - self.ligands = prepare_ligands(self.SDF, output_dir=self.ligands_prepared_dir) + self.PDBQT - else: - self.ligands = self.PDBQT - - self.command_ligand = '--gpu_batch %s'%(" ".join(self.ligands)) - - def set_ligand(self, ligand:str): - """ - Set the ligand for the docking. - - :param ligandv: Path to the ligand index file. - :param need_prepare: Whether the ligands need to be prepared. Default: True. - """ - self.PDBQT = [] - self.SDF = [] - basename = os.path.basename(ligand) - format = basename.split('.')[-1] - if format == "sdf": - print("Preparing ligand file...") - self.ligands = prepare_ligands([ligand], output_dir=self.ligands_prepared_dir) - elif format == "pdbqt": - self.ligands = [ligand] - - self.command_ligand = '--ligand %s'%self.ligands[0] - - def set_batch(self, ligands:list): - """ - Set the ligands batch for the docking. - - :param ligandv: Path to the ligand index file. - :param need_prepare: Whether the ligands need to be prepared. Default: True. - """ - self.PDBQT = [] - self.SDF = [] - for ligand in ligands: - basename = os.path.basename(ligand) - format = basename.split('.')[-1] - if format == "sdf": - self.SDF.append(ligand) - elif format == "pdbqt": - self.PDBQT.append(ligand) - - if len(self.SDF) > 0: - print("Preparing ligand file...") - self.ligands = prepare_ligands(self.SDF, output_dir=self.ligands_prepared_dir) + self.PDBQT - else: - self.ligands = self.PDBQT - - self.command_ligand = '--batch %s'%(" ".join(self.ligands)) - - def set_rescoring(self, rescoring:str): - """ - Set the rescoring function for the docking. - - :param rescoring: Rescoring function. Options: 'gnina'. - """ - self.rescoring=rescoring - - def writeBpf(self, references): - for ligand1, ligand2 in zip(references, self.ligands): - bpf = Bpf(ligand1, ligand2) - bpf.genBpf() - - def dock(self): - """ - Perform the docking using the specified parameters and settings. - """ - self._call_unidock() - if self.rescoring: - self._call_gnina() - - def _call_unidock(self): - command = " ".join(self.config) - print("command:", command) - resp = subprocess.run(" ".join(self.config), shell=True, - stdout=subprocess.PIPE, stderr=subprocess.PIPE, - encoding="utf-8") - print(resp.stdout) - if resp.stderr: - print(resp.stderr) - - def _call_gnina(self): - ligands_basename = [get_file_prefix(filename) for filename in self.ligands] - docking_poses = [os.path.join(self.output_dir, "%s_out.sdf"%basename) for basename in ligands_basename] - - for pose in docking_poses: - result = subprocess.run("gnina -r %s -l %s --score_only"%(self.receptor, pose), shell=True, stdout=subprocess.PIPE, text=True) - print(result.stdout) - self._add_record(pose, result.stdout) - - def _add_record(self, sdf, stdout): - print("Recording CNNscores into SDF Files...") - suppl = Chem.SDMolSupplier(sdf, removeHs=False) - mols = [mol for mol in suppl if mol is not None] - lines = [line.strip() for line in stdout.split('\n')] - - CNNscores = [line.split()[-1] for line in lines if "CNNscore" in line] - CNNaffinitys = [line.split()[-1] for line in lines if "CNNaffinity" in line ] - #print(len(mols), len(CNNscores), len(CNNaffinitys)) - - for idx, mol in enumerate(mols): - mol.SetDoubleProp('CNNscores', float(CNNscores[idx])) - mol.SetDoubleProp('CNNaffinitys', float(CNNaffinitys[idx])) - - writer = Chem.SDWriter(sdf) - for mol in mols: - writer.write(mol) - writer.close() - - def _recreate_command_line(self, args): - self.command_line = "" - for arg, value in vars(args).items(): - if arg in ['scoring'] or arg in self.ligand_input_method: - continue - if arg in self.mode: - continue - if value is not None: - if isinstance(value, list): - value = ' '.join(map(str, value)) - self.command_line += f"--{arg} {value} " - elif isinstance(value, bool): - if value: - self.command_line += f"--{arg} " - elif isinstance(value, int) or isinstance(value, float) or isinstance(value, str): - self.command_line += f"--{arg} {value} " - else: - raise ValueError(f"Unhandled value type for argument {arg}: {type(value)}") - self.command_line = self.command_line.strip() - - def _check_args_and_return(self, args): - assigned_properties = [prop for prop in self.ligand_input_method if getattr(args, prop, None) is not None] - #print([getattr(args, prop)for prop in self.ligand_input_method if getattr(args, prop, None) is not None]) - - if len(assigned_properties) != 1: - raise ValueError("please input ligand file(s) properly.") - return assigned_properties[0] - - def _get_config(self, args): - self._recreate_command_line(args) - - self.config=['unidock'] - self.config.append(self.command_scoring) - self.config.append(self.command_ligand) - self.config.append(self.command_line) - -def get_file_prefix(file_path): - file_name = os.path.basename(file_path) - file_prefix, _ = os.path.splitext(file_name) - return file_prefix - -def main(): - parser = argparse.ArgumentParser(description="Docking program") - - # Input files - parser.add_argument("--receptor", type=str, help="rigid part of the receptor (PDBQT)") - parser.add_argument("--flex", type=str, help="flexible side chains, if any") - parser.add_argument("--ligand", type=str, help="ligand (SDF)") - parser.add_argument("--ligand_index", type=str, help="file containing paths to ligands") - parser.add_argument("--batch", dest="batch",nargs='+', help="batch ligand (SDF)") - parser.add_argument("--gpu_batch", dest="gpu_batch",nargs='+', help="gpu batch ligand (SDF)") - parser.add_argument("--reference", dest="reference",nargs='+', help="get reference ligands (SDF) which are used for constrain docking") - # Scoring function - parser.add_argument("--scoring", type=str, default="vina", help="scoring function (ad4, vina or vinardo)") - - # Search space - parser.add_argument("--maps", type=str, help="affinity maps for the autodock4.2 (ad4) or vina scoring function") - parser.add_argument("--center_x", type=float, help="X coordinate of the center (Angstrom)") - parser.add_argument("--center_y", type=float, help="Y coordinate of the center (Angstrom)") - parser.add_argument("--center_z", type=float, help="Z coordinate of the center (Angstrom)") - parser.add_argument("--size_x", type=float, help="size in the X dimension (Angstrom)") - parser.add_argument("--size_y", type=float, help="size in the Y dimension (Angstrom)") - parser.add_argument("--size_z", type=float, help="size in the Z dimension (Angstrom)") - parser.add_argument("--autobox", action="store_true", help="set maps dimensions based on input ligand(s) (for --score_only and --local_only)") - - # Output - parser.add_argument("--out", type=str, help="output models (PDBQT), the default is chosen based on the ligand file name") - parser.add_argument("--dir", type=str, default="./docking_results", help="output directory for batch mode") - parser.add_argument("--write_maps", type=str, help="output filename (directory + prefix name) for maps. Option --force_even_voxels may be needed to comply with .map format") - - # Misc - parser.add_argument("--ligand_bias", action="store_true") - parser.add_argument("--score_only", action="store_true") - parser.add_argument("--local_only", action="store_true") - parser.add_argument("--keep_nonpolar_H", action="store_true") - parser.add_argument("--cpu", type=int, default=0, help="the number of CPUs to use (the default is to try to detect the number of CPUs or, failing that, use 1)") - parser.add_argument("--seed", type=int, default=0, help="explicit random seed") - parser.add_argument("--exhaustiveness", type=int, default=8, help="exhaustiveness of the global search (roughly proportional to time): 1+") - parser.add_argument("--max_evals", type=int, default=0, help="number of evaluations in each MC run (if zero, which is the default, the number of MC steps is based on heuristics)") - parser.add_argument("--num_modes", type=int, default=9, help="maximum number of binding modes to generate") - parser.add_argument("--min_rmsd", type=float, default=1, help="minimum RMSD between output poses") - parser.add_argument("--energy_range", type=float, default=3, help="maximum energy difference between the best binding mode and the worst one displayed (kcal/mol)") - parser.add_argument("--spacing", type=float, default=0.375, help="grid spacing (Angstrom)") - parser.add_argument("--verbosity", type=int, default=1, help="verbosity (0=no output, 1=normal, 2=verbose)") - parser.add_argument("--max_step", type=int, default=0, help="maximum number of steps in each MC run (if zero, which is the default, the number of MC steps is based on heuristics)") - parser.add_argument("--refine_step", type=int, default=5, help="number of steps in refinement, default=5") - parser.add_argument("--max_gpu_memory", type=int, default=0, help="maximum gpu memory to use (default=0, use all available GPU memory to obtain maximum batch size)") - parser.add_argument("--search_mode", type=str, default="balance", help="search mode of vina (fast, balance, detail), using recommended settings of exhaustiveness and search steps; the higher the computational complexity, the higher the accuracy, but the larger the computational cost") - - args = parser.parse_args() - - if args.receptor is None or (args.ligand is None and args.batch is None and args.gpu_batch is None and args.ligand_index is None): - print(parser.print_help()) - else: - unidock = UniDock(args.receptor, args.scoring, args.dir) - - ligand_input_method = unidock._check_args_and_return(args) - if ligand_input_method == "ligand": - unidock.set_ligand(args.ligand) - elif ligand_input_method == "batch": - unidock.set_batch(args.batch) - elif ligand_input_method == "gpu_batch": - unidock.set_gpu_batch(args.gpu_batch) - elif ligand_input_method == "ligand_index": - unidock.set_ligand_index(args.ligand_index) - print("command_ligand: ",unidock.command_ligand) - - unidock._get_config(args) - - ############################################## - # this part must execute after unidock._get_config() - if args.reference is not None: - unidock.writeBpf(args.reference) - unidock.config.append("--multi_bias") - ############################################## - - unidock.dock() - -if __name__ == "__main__": - main() diff --git a/unidock_tools/unidock_tools/utils/__init__.py b/unidock_tools/unidock_tools/utils/__init__.py new file mode 100644 index 00000000..34dc7219 --- /dev/null +++ b/unidock_tools/unidock_tools/utils/__init__.py @@ -0,0 +1,3 @@ +from .logger import init_logging, time_logger +from .string import randstr, make_tmp_dir +from .mol_group import MolGroup diff --git a/unidock_tools/unidock_tools/utils/logger.py b/unidock_tools/unidock_tools/utils/logger.py new file mode 100644 index 00000000..f80742e1 --- /dev/null +++ b/unidock_tools/unidock_tools/utils/logger.py @@ -0,0 +1,37 @@ +import os +import sys +import time +import logging + + +def init_logging(): + logger = logging.getLogger() + logger.setLevel(os.environ.get("LOG_LEVEL", "DEBUG")) + formatter = logging.Formatter( + "[%(levelname)s][%(asctime)s][%(filename)s %(lineno)d] %(message)s" + ) + sh = logging.StreamHandler(sys.stdout) + sh.setFormatter(formatter) + logger.addHandler(sh) + + +def time_logger(func): + """ + This is a Python decorator function that logs the execution time of a given function. + + Args: + func: The function that will be decorated with the time_logger decorator. + + Returns: + The `time_logger` function returns the `wrapper` function, which is a decorator that logs the + execution time of the decorated function. + """ + + def wrapper(*args, **kwargs): + start_time = time.time() + result = func(*args, **kwargs) + end_time = time.time() + logging.debug(f"[FUNC {func.__name__}]: {end_time - start_time:.2f} seconds") + return result + + return wrapper diff --git a/unidock_tools/unidock_tools/utils/mol_group.py b/unidock_tools/unidock_tools/utils/mol_group.py new file mode 100644 index 00000000..4b4e3345 --- /dev/null +++ b/unidock_tools/unidock_tools/utils/mol_group.py @@ -0,0 +1,127 @@ +from typing import List, Any, Optional, Union +from pathlib import Path +import os +import copy +import logging +import math +from multiprocessing import Pool +from rdkit import Chem + +from .string import make_tmp_dir, randstr +from .rdkit_helper import sdf_writer, set_properties, clear_properties + + +class Mol: + def __init__(self, mol: Chem.Mol, props: dict): + self.mol_confs = [mol] + props.update(mol.GetPropsAsDict()) + self.props = props + + def get_prop(self, key: str, default_value: Optional[Any] = None) -> Any: + return self.props.get(key, default_value) + + def get_props(self) -> dict: + return self.props + + def get_mol_confs(self) -> List[Chem.Mol]: + return self.mol_confs + + def get_first_mol(self) -> Chem.rdchem.Mol: + return self.mol_confs[0] + + def update_mol_confs(self, mol_confs: List[Chem.Mol]): + self.mol_confs = mol_confs + + def update_props(self, props: dict): + self.props.update(props) + + +class MolGroup: + def __init__(self, ligand_files: List[Path]): + self.mol_group: List[Mol] = list() + self._initialize(ligand_files) + + def __iter__(self): + for mol in self.mol_group: + yield mol + + def iter_idx_list(self, batch_size: int) -> List[int]: + real_batch_size = math.ceil(len(self.mol_group) / math.ceil(len(self.mol_group) / batch_size)) + batch_id_list = [list(range(i, min(len(self.mol_group), i + real_batch_size))) for i in range(0, len(self.mol_group), real_batch_size)] + for sub_id_list in batch_id_list: + yield sub_id_list + + def _initialize(self, ligand_files: List[Path]): + for ligand_file in ligand_files: + file_prefix = ligand_file.stem + for mol in Chem.SDMolSupplier(str(ligand_file), removeHs=False): + if mol: + self.mol_group.append(Mol(mol, {"file_prefix": file_prefix})) + + def update_property_by_idx(self, idx: int, property_name: str, value: Any): + self.mol_group[idx].update_props({property_name: value}) + + def update_mol_confs(self, idx: int, mol_confs: List[Chem.Mol]): + if not isinstance(mol_confs, list): + logging.warning(f"molecule_list should be list") + mol_confs = [mol_confs] + self.mol_group[idx].update_mol_confs([clear_properties(mol) for mol in mol_confs]) + + def update_mol_confs_by_file_prefix(self, file_prefix: str, mol_confs_list: List[Chem.Mol]): + file_prefix_dict = {mol.get_prop("file_prefix", ""): idx for idx, mol in enumerate(self.mol_group)} + if not file_prefix_dict.get(file_prefix): + logging.error(f"Cannot find {file_prefix} in MoleculeGroup") + return + self.update_mol_confs(file_prefix_dict[file_prefix], mol_confs_list) + + def update_property_by_file_prefix(self, file_prefix: str, property_name: str, value: Any): + file_prefix_dict = {mol.get_prop("file_prefix", ""): idx for idx, mol in enumerate(self.mol_group)} + if file_prefix not in file_prefix_dict: + logging.error(f"Cannot find {file_prefix} in MoleculeGroup") + return + self.update_property_by_idx(file_prefix_dict[file_prefix], property_name, value) + + def write_sdf_by_idx(self, + idx: int, + save_dir: Union[str, os.PathLike], + seperate_conf: bool = False, + conf_prefix: str = "_CONF", + conf_props: List[str] = [], + ) -> List[Path]: + save_dir = make_tmp_dir(str(save_dir), False, False) + + mol_confs = self.mol_group[idx].get_mol_confs() + mol_confs_copy = [None] * len(mol_confs) + props = self.mol_group[idx].get_props() + for conf_id, mol_conf in enumerate(mol_confs): + mol_conf_copy = copy.copy(mol_conf) + props_copy = copy.deepcopy(props) + for key in props: + if key in conf_props and isinstance(props[key], list): + props_copy[key] = props[key][conf_id] + set_properties(mol_conf_copy, props_copy) + mol_confs_copy[conf_id] = mol_conf_copy + # save SDF files + sdf_file_list = [] + if seperate_conf: + for conf_id, mol_conf in enumerate(mol_confs_copy): + save_name = f"{save_dir}/{props['file_prefix']}{conf_prefix}{idx}.sdf" + sdf_writer([mol_conf], save_name) + sdf_file_list.append(Path(save_name)) + else: + save_name = f"{save_dir}/{props['file_prefix']}.sdf" + sdf_writer(mol_confs_copy, save_name) + sdf_file_list.append(Path(save_name)) + return sdf_file_list + + def write_sdf(self, save_dir: Union[str, os.PathLike], + seperate_conf: bool = False, + conf_prefix: str = "_CONF", + conf_props: List[str] = []) -> List[Path]: + result_files = [] + for idx in range(len(self.mol_group)): + result_files.extend(self.write_sdf_by_idx(idx=idx, save_dir=save_dir, + seperate_conf=seperate_conf, + conf_prefix=conf_prefix, + conf_props=conf_props)) + return result_files diff --git a/unidock_tools/unidock_tools/utils/rdkit_helper.py b/unidock_tools/unidock_tools/utils/rdkit_helper.py new file mode 100644 index 00000000..35964990 --- /dev/null +++ b/unidock_tools/unidock_tools/utils/rdkit_helper.py @@ -0,0 +1,49 @@ +from typing import List, Union +import os +import logging +import traceback +from rdkit import Chem + + +def clear_properties(mol: Chem.Mol) -> Chem.Mol: + """ + Clear all properties from a molecule. + + Args: + mol (Chem.Mol): The molecule. + + Returns: + Chem.Mol: The molecule with properties cleared. + """ + for prop in mol.GetPropsAsDict(): + mol.ClearProp(prop) + return mol + +def set_properties(mol: Chem.rdchem.Mol, properties: dict): + """ + Set properties to a molecule. + + Args: + mol (Chem.rdchem.Mol): The molecule. + properties (dict): A dictionary of properties. + + Returns: + Chem.Mol: The molecule with properties set. + """ + for key, value in properties.items(): + try: + if isinstance(key, int): + mol.SetIntProp(key, value) + elif isinstance(key, float): + mol.SetDoubleProp(key, value) + else: + mol.SetProp(key, str(value)) + except: + logging.warning(f"set property {key} err: {traceback.format_exc()}") + + +def sdf_writer(mols: List[Chem.rdchem.Mol], + output_file: Union[str, os.PathLike]): + with Chem.SDWriter(str(output_file)) as writer: + for mol in mols: + writer.write(mol) diff --git a/unidock_tools/unidock_tools/utils/string.py b/unidock_tools/unidock_tools/utils/string.py new file mode 100644 index 00000000..8d1fbb08 --- /dev/null +++ b/unidock_tools/unidock_tools/utils/string.py @@ -0,0 +1,26 @@ +from pathlib import Path +import os +import datetime +import string +import random + + +def randstr(length: int = 4) -> str: + letters = string.ascii_lowercase + return ''.join(random.choice(letters) for i in range(length)) + + +def make_tmp_dir( + prefix: str = "results", + date: bool = True, + random_id: bool = False +) -> Path: + name = prefix + if date: + now = datetime.datetime.now() + date = now.strftime('%Y%m%d%H%M%S') + name += f"_{date}" + if random_id: + name += f"_{randstr(8)}" + os.makedirs(name, exist_ok=True) + return Path(name) From 2c82cefc3a91d895ab9708dd8a936639ab013043 Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 19 Feb 2024 15:51:53 +0800 Subject: [PATCH 15/47] (feat):Update time measurement in vina.h --- unidock/src/lib/vina.h | 9 +- unidock/src/main/main.cpp | 392 +------------------------------------- 2 files changed, 14 insertions(+), 387 deletions(-) diff --git a/unidock/src/lib/vina.h b/unidock/src/lib/vina.h index 591de062..d9c8eadb 100644 --- a/unidock/src/lib/vina.h +++ b/unidock/src/lib/vina.h @@ -226,9 +226,9 @@ class Vina { } auto end = std::chrono::system_clock::now(); std::cout << "Kernel running time: " - << std::chrono::duration_cast(end - start).count() << std::endl; + << std::chrono::duration_cast(end - start).count() << std::endl; done(m_verbosity, 1); - + start = std::chrono::system_clock::now(); // Docking post-processing and rescoring m_poses_gpu.resize(num_of_ligands); non_cache m_non_cache_tmp = m_non_cache; @@ -352,6 +352,9 @@ class Vina { // Store results in Vina object m_poses_gpu[l] = poses; } + end = std::chrono::system_clock::now(); + std::cout << "poses saveing time: " + << std::chrono::duration_cast(end - start).count() << std::endl; } std::string get_poses(int how_many = 9, double energy_range = 3.0); @@ -364,7 +367,7 @@ class Vina { std::vector > get_poses_energies(int how_many = 9, double energy_range = 3.0); void write_pose(const std::string& output_name, const std::string& remark = std::string()); - void write_poses(const std::string& output_name, int how_many = 9, double energy_range = 3.0); + void write_poses(const std::string& output_name, int how_many = 9,double energy_range = 3.0); void write_poses_gpu(const std::vector& gpu_output_name, int how_many = 9, double energy_range = 3.0); void write_maps(const std::string& map_prefix = "receptor", diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index 318b5d34..c0f9905d 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -242,12 +242,17 @@ void template_batch_docking(Vina &v,std::vector &all_ligands,std::v v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, batch_ligand_names.size(), (unsigned long long)seed, refine_step, local_only); + auto start1 = std::chrono::system_clock::now(); v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); auto end = std::chrono::system_clock::now(); std::cout << "Batch " << batch_id << " running time: " << std::chrono::duration_cast(end - start) .count() << "ms" << std::endl; + std::cout << "Batch " << batch_id << " write_poses running time: " + << std::chrono::duration_cast(end - start1) + .count() + << "ms" << std::endl; } } @@ -314,278 +319,15 @@ void template_batch_docking(Vina &v,std::vector &all_ligands,std::v + auto start1 = std::chrono::system_clock::now(); v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); auto end = std::chrono::system_clock::now(); std::cout << "Batch " << batch_id << " running time: " << std::chrono::duration_cast(end - start) .count() << "ms" << std::endl; - } - } -template<> -void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, - std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, - float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, - double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, - double energy_range){ - int processed_ligands = 0; - int batch_id = 0 ; - while (processed_ligands < sized_group.size()) { - std::cout << batch_type<< std::endl; - printMaxValues(sized_group); - ++batch_id; - auto start = std::chrono::system_clock::now(); - Vina v1(v); // reuse init'ed maps - int batch_size = 0; - int all_atom2_numbers = 0; // total number of atom^2 in current batch - std::vector batch_ligands; // ligands in current batch - v1.bias_batch_list.clear(); - while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - multi_bias) - < max_memory - && processed_ligands + batch_size < sized_group.size()) { - batch_ligands.emplace_back( - all_ligands[sized_group[processed_ligands + batch_size].index].second); - int next_atom_numbers - = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - int next_atom2_numbers - = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - all_atom2_numbers += next_atom2_numbers; - batch_size++; - } - DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - all_atom2_numbers); - - std::cout < batch_ligand_names; - for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); - } - processed_ligands += batch_size; - gpu_out_name = {}; - VINA_RANGE(i, 0, batch_ligand_names.size()) { - gpu_out_name.push_back( - default_output(get_filename(batch_ligand_names[i]), out_dir)); - if (v1.multi_bias) { - std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - if (!bias_file_content.is_open()) { - throw file_error(bias_file, true); - } - - // initialize bias object - v1.set_batch_bias(bias_file_content); - bias_file_content.close(); - } - } - v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - batch_ligand_names.size(), (unsigned long long)seed, - refine_step, local_only); - v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - auto end = std::chrono::system_clock::now(); - std::cout << "Batch " << batch_id << " running time: " - << std::chrono::duration_cast(end - start) - .count() - << "ms" << std::endl; - } - } -template<> -void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, - std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, - float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, - double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, - double energy_range){ - int processed_ligands = 0; - int batch_id = 0 ; - while (processed_ligands < sized_group.size()) { - std::cout << batch_type<< std::endl; - printMaxValues(sized_group); - ++batch_id; - auto start = std::chrono::system_clock::now(); - Vina v1(v); // reuse init'ed maps - int batch_size = 0; - int all_atom2_numbers = 0; // total number of atom^2 in current batch - std::vector batch_ligands; // ligands in current batch - v1.bias_batch_list.clear(); - while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - multi_bias) - < max_memory - && processed_ligands + batch_size < sized_group.size()) { - batch_ligands.emplace_back( - all_ligands[sized_group[processed_ligands + batch_size].index].second); - int next_atom_numbers - = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - int next_atom2_numbers - = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - all_atom2_numbers += next_atom2_numbers; - batch_size++; - } - DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - all_atom2_numbers); - - std::cout < batch_ligand_names; - for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); - } - processed_ligands += batch_size; - gpu_out_name = {}; - VINA_RANGE(i, 0, batch_ligand_names.size()) { - gpu_out_name.push_back( - default_output(get_filename(batch_ligand_names[i]), out_dir)); - if (v1.multi_bias) { - std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - if (!bias_file_content.is_open()) { - throw file_error(bias_file, true); - } - - // initialize bias object - v1.set_batch_bias(bias_file_content); - bias_file_content.close(); - } - } - v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - batch_ligand_names.size(), (unsigned long long)seed, - refine_step, local_only); - v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - auto end = std::chrono::system_clock::now(); - std::cout << "Batch " << batch_id << " running time: " - << std::chrono::duration_cast(end - start) - .count() - << "ms" << std::endl; - } - } -template<> -void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, - std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, - float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, - double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, - double energy_range){ - int processed_ligands = 0; - int batch_id = 0 ; - while (processed_ligands < sized_group.size()) { - std::cout << batch_type<< std::endl; - printMaxValues(sized_group); - ++batch_id; - auto start = std::chrono::system_clock::now(); - Vina v1(v); // reuse init'ed maps - int batch_size = 0; - int all_atom2_numbers = 0; // total number of atom^2 in current batch - std::vector batch_ligands; // ligands in current batch - v1.bias_batch_list.clear(); - while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - multi_bias) - < max_memory - && processed_ligands + batch_size < sized_group.size()) { - batch_ligands.emplace_back( - all_ligands[sized_group[processed_ligands + batch_size].index].second); - int next_atom_numbers - = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - int next_atom2_numbers - = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - all_atom2_numbers += next_atom2_numbers; - batch_size++; - } - DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - all_atom2_numbers); - - std::cout < batch_ligand_names; - for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); - } - processed_ligands += batch_size; - gpu_out_name = {}; - VINA_RANGE(i, 0, batch_ligand_names.size()) { - gpu_out_name.push_back( - default_output(get_filename(batch_ligand_names[i]), out_dir)); - if (v1.multi_bias) { - std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - if (!bias_file_content.is_open()) { - throw file_error(bias_file, true); - } - - // initialize bias object - v1.set_batch_bias(bias_file_content); - bias_file_content.close(); - } - } - v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - batch_ligand_names.size(), (unsigned long long)seed, - refine_step, local_only); - v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - auto end = std::chrono::system_clock::now(); - std::cout << "Batch " << batch_id << " running time: " - << std::chrono::duration_cast(end - start) - .count() - << "ms" << std::endl; - } - } -template<> -void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, - std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, - float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, - double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, - double energy_range){ - int processed_ligands = 0; - int batch_id = 0 ; - while (processed_ligands < sized_group.size()) { - std::cout << batch_type<< std::endl; - printMaxValues(sized_group); - ++batch_id; - auto start = std::chrono::system_clock::now(); - Vina v1(v); // reuse init'ed maps - int batch_size = 0; - int all_atom2_numbers = 0; // total number of atom^2 in current batch - std::vector batch_ligands; // ligands in current batch - v1.bias_batch_list.clear(); - while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - multi_bias) - < max_memory - && processed_ligands + batch_size < sized_group.size()) { - batch_ligands.emplace_back( - all_ligands[sized_group[processed_ligands + batch_size].index].second); - int next_atom_numbers - = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - int next_atom2_numbers - = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - all_atom2_numbers += next_atom2_numbers; - batch_size++; - } - DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - all_atom2_numbers); - - std::cout < batch_ligand_names; - for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); - } - processed_ligands += batch_size; - gpu_out_name = {}; - VINA_RANGE(i, 0, batch_ligand_names.size()) { - gpu_out_name.push_back( - default_output(get_filename(batch_ligand_names[i]), out_dir)); - if (v1.multi_bias) { - std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - if (!bias_file_content.is_open()) { - throw file_error(bias_file, true); - } - - // initialize bias object - v1.set_batch_bias(bias_file_content); - bias_file_content.close(); - } - } - v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - batch_ligand_names.size(), (unsigned long long)seed, - refine_step, local_only); - v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - auto end = std::chrono::system_clock::now(); - std::cout << "Batch " << batch_id << " running time: " - << std::chrono::duration_cast(end - start) + std::cout << "Batch " << batch_id << " write_poses running time: " + << std::chrono::duration_cast(end - start1) .count() << "ms" << std::endl; } @@ -1336,124 +1078,6 @@ bug reporting, license agreements, and more information. \n"; template_batch_docking(v,all_ligands,extraLargeGroup,"Extra Large",exhaustiveness, multi_bias,max_memory, receptor_atom_numbers, out_dir,bias_file, num_modes, min_rmsd,max_evals,max_step,seed, refine_step, local_only, energy_range); - - // while (processed_ligands_smile < smallGroup.size()) { - // std::cout << "small batch"<< std::endl; - // printMaxValues(smallGroup); - // ++smile_batch_id; - // auto start = std::chrono::system_clock::now(); - // Vina v1(v); // reuse init'ed maps - // int batch_size = 0; - // int all_atom2_numbers = 0; // total number of atom^2 in current batch - // std::vector batch_ligands; // ligands in current batch - // v1.bias_batch_list.clear(); - // while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - // multi_bias) - // < max_memory - // && processed_ligands_smile + batch_size < smallGroup.size()) { - // batch_ligands.emplace_back( - // all_ligands[smallGroup[processed_ligands_smile + batch_size].index].second); - // int next_atom_numbers - // = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - // int next_atom2_numbers - // = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - // all_atom2_numbers += next_atom2_numbers; - // batch_size++; - // } - // DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - // all_atom2_numbers); - - // std::cout << "Small Batch " << smile_batch_id << " size: " << batch_size << std::endl; - // std::vector batch_ligand_names; - // for (int i = processed_ligands_smile; i < processed_ligands_smile + batch_size; i++) { - // batch_ligand_names.push_back(all_ligands[smallGroup[i].index].first); - // } - // processed_ligands_smile += batch_size; - // gpu_out_name = {}; - // VINA_RANGE(i, 0, batch_ligand_names.size()) { - // gpu_out_name.push_back( - // default_output(get_filename(batch_ligand_names[i]), out_dir)); - // if (v1.multi_bias) { - // std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - // if (!bias_file_content.is_open()) { - // throw file_error(bias_file, true); - // } - - // // initialize bias object - // v1.set_batch_bias(bias_file_content); - // bias_file_content.close(); - // } - // } - // v1.set_ligand_from_object_gpu(batch_ligands); - // v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - // batch_ligand_names.size(), (unsigned long long)seed, - // refine_step, local_only); - // v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - // auto end = std::chrono::system_clock::now(); - // std::cout << "Batch " << smile_batch_id << " running time: " - // << std::chrono::duration_cast(end - start) - // .count() - // << "ms" << std::endl; - // } - - - - // while (processed_ligands < all_ligands.size()) { - // ++batch_id; - // auto start = std::chrono::system_clock::now(); - // Vina v1(v); // reuse init'ed maps - // int batch_size = 0; - // int all_atom2_numbers = 0; // total number of atom^2 in current batch - // std::vector batch_ligands; // ligands in current batch - // v1.bias_batch_list.clear(); - // while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - // multi_bias) - // < max_memory - // && processed_ligands + batch_size < all_ligands.size()) { - // batch_ligands.emplace_back( - // all_ligands[processed_ligands + batch_size].second); - // int next_atom_numbers - // = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - // int next_atom2_numbers - // = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - // all_atom2_numbers += next_atom2_numbers; - // batch_size++; - // } - // DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - // all_atom2_numbers); - - // std::cout << "Batch " << batch_id << " size: " << batch_size << std::endl; - // std::vector batch_ligand_names; - // for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - // batch_ligand_names.push_back(all_ligands[i].first); - // } - // processed_ligands += batch_size; - // gpu_out_name = {}; - // VINA_RANGE(i, 0, batch_ligand_names.size()) { - // gpu_out_name.push_back( - // default_output(get_filename(batch_ligand_names[i]), out_dir)); - // if (v1.multi_bias) { - // std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - // if (!bias_file_content.is_open()) { - // throw file_error(bias_file, true); - // } - - // // initialize bias object - // v1.set_batch_bias(bias_file_content); - // bias_file_content.close(); - // } - // } - // v1.set_ligand_from_object_gpu(batch_ligands); - // v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - // batch_ligand_names.size(), (unsigned long long)seed, - // refine_step, local_only); - // v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - // auto end = std::chrono::system_clock::now(); - // std::cout << "Batch " << batch_id << " running time: " - // << std::chrono::duration_cast(end - start) - // .count() - // << "ms" << std::endl; - // } } } } From 70aa9c89265cfa01038b210c1dc4566bd1e8caaf Mon Sep 17 00:00:00 2001 From: dp-yuanyn <139571209+dp-yuanyn@users.noreply.github.com> Date: Wed, 21 Feb 2024 15:31:22 +0800 Subject: [PATCH 16/47] refactor unidock tools cicd workflow (#25) * refactor:ut by module * rm old ut * refactor:use pytest syntex for ut * fix:ut * fix static type * fix static type 2 * fix static type 3 * build:base env dockerfile * feat:add application e2e tests * fix:e2e tests * fix:app test read score * fix:app test * build:update unidocktools ci * test:update tools ci trigger condition * build:fix tool yaml * build:fix ci yaml variable * build:fix build ninja dep * build:fix ninja dep * test: ut unidock input change to 1iep * test: skip ad4 test * build:change push image condition * feat(unidock):add energy_range arg * build:downgrade docker login action * build:reupdate docker login action * build:dockerhub token * build:add checkout * build:change docker login action version * build:change docker login action version 2 * build:docker login action 3 * build:docker build job * build image workflow trigger after push * style:pyright check * build:fix toml pyright setting --------- Co-authored-by: Yuan Yannan --- .github/workflows/ci_docker.yml | 74 + .github/workflows/ci_test_tools.yml | 99 + .../{ci_unidock.yml => ci_test_unidock.yml} | 38 +- .github/workflows/ci_tools.yml | 113 - .../Dockerfile.cuda12.0} | 2 +- unidock_tools/Dockerfile | 30 - unidock_tools/containers/Dockerfile | 16 + unidock_tools/containers/Dockerfile_base | 37 + unidock_tools/pyproject.toml | 19 +- .../tests/applications/test_ligprep.py | 34 + .../tests/applications/test_mcdock.py | 50 + .../tests/applications/test_pdb2pdbqt.py | 19 + .../tests/applications/test_unidock.py | 113 + unidock_tools/tests/inputs/1bcu_ligand.sdf | 83 + unidock_tools/tests/inputs/1bcu_protein.pdb | 4916 ++++++++++++++++ unidock_tools/tests/inputs/1iep_ligand.pdbqt | 101 + unidock_tools/tests/inputs/1iep_ligand.sdf | 170 + .../tests/inputs/1iep_ligand_prep.sdf | 267 + unidock_tools/tests/inputs/1iep_protein.pdb | 4686 ++++++++++++++++ unidock_tools/tests/inputs/1iep_protein.pdbqt | 4685 ++++++++++++++++ unidock_tools/tests/inputs/Imatinib.sdf | 606 ++ unidock_tools/tests/inputs/protein.pdb | 4973 +++++++++++++++++ unidock_tools/tests/ut/1bcu_ligand.sdf | 39 - unidock_tools/tests/ut/1bcu_protein.pdb | 4467 --------------- .../tests/ut/confgen/test_confgen.py | 31 + .../tests/ut/dock/test_run_unidock.py | 54 + .../tests/ut/ligprep/test_ligand_topo.py | 24 + .../tests/ut/proprep/test_pdb2pdbqt.py | 16 + unidock_tools/tests/ut/test_unidock_tools.py | 88 - .../unidock_tools/application/base.py | 2 +- .../unidock_tools/application/ligprep.py | 5 +- .../unidock_tools/application/unidock.py | 8 +- unidock_tools/unidock_tools/main.py | 2 +- .../unidock_tools/modules/confgen/obabel.py | 7 +- .../unidock_tools/modules/docking/unidock.py | 13 +- .../modules/ligand_prep/torsion_tree.py | 16 +- .../modules/protein_prep/pdb2pdbqt.py | 4 +- .../unidock_tools/utils/mol_group.py | 10 +- .../unidock_tools/utils/rdkit_helper.py | 6 +- unidock_tools/unidock_tools/utils/string.py | 3 +- 40 files changed, 21119 insertions(+), 4807 deletions(-) create mode 100644 .github/workflows/ci_docker.yml create mode 100644 .github/workflows/ci_test_tools.yml rename .github/workflows/{ci_unidock.yml => ci_test_unidock.yml} (58%) delete mode 100644 .github/workflows/ci_tools.yml rename unidock/{Dockerfile => containers/Dockerfile.cuda12.0} (93%) delete mode 100644 unidock_tools/Dockerfile create mode 100644 unidock_tools/containers/Dockerfile create mode 100644 unidock_tools/containers/Dockerfile_base create mode 100644 unidock_tools/tests/applications/test_ligprep.py create mode 100644 unidock_tools/tests/applications/test_mcdock.py create mode 100644 unidock_tools/tests/applications/test_pdb2pdbqt.py create mode 100644 unidock_tools/tests/applications/test_unidock.py create mode 100644 unidock_tools/tests/inputs/1bcu_ligand.sdf create mode 100644 unidock_tools/tests/inputs/1bcu_protein.pdb create mode 100644 unidock_tools/tests/inputs/1iep_ligand.pdbqt create mode 100644 unidock_tools/tests/inputs/1iep_ligand.sdf create mode 100644 unidock_tools/tests/inputs/1iep_ligand_prep.sdf create mode 100644 unidock_tools/tests/inputs/1iep_protein.pdb create mode 100644 unidock_tools/tests/inputs/1iep_protein.pdbqt create mode 100644 unidock_tools/tests/inputs/Imatinib.sdf create mode 100644 unidock_tools/tests/inputs/protein.pdb delete mode 100644 unidock_tools/tests/ut/1bcu_ligand.sdf delete mode 100644 unidock_tools/tests/ut/1bcu_protein.pdb create mode 100644 unidock_tools/tests/ut/confgen/test_confgen.py create mode 100644 unidock_tools/tests/ut/dock/test_run_unidock.py create mode 100644 unidock_tools/tests/ut/ligprep/test_ligand_topo.py create mode 100644 unidock_tools/tests/ut/proprep/test_pdb2pdbqt.py delete mode 100644 unidock_tools/tests/ut/test_unidock_tools.py diff --git a/.github/workflows/ci_docker.yml b/.github/workflows/ci_docker.yml new file mode 100644 index 00000000..8a044cc8 --- /dev/null +++ b/.github/workflows/ci_docker.yml @@ -0,0 +1,74 @@ +name: Uni-Dock/Tools Build Image Workflow +on: + push: + branches: + - main + +jobs: + build_unidock_docker_image: + if: github.repository_owner == 'dptech-corp' + runs-on: ubuntu-latest + strategy: + matrix: + cuda-version: ["12.0.0"] + steps: + - + name: Set up QEMU + uses: docker/setup-qemu-action@v3 + - + name: Set up Docker Buildx + uses: docker/setup-buildx-action@v3 + - + name: Login to Docker Hub + uses: docker/login-action@v3 + with: + username: dptechnology + password: ${{ secrets.DOCKERHUB_PAT }} + + - uses: benjlevesque/short-sha@v3.0 + id: short-sha + with: + length: 7 + + - name: build and push container + uses: docker/build-push-action@v5 + with: + platforms: linux/amd64,linux/arm64 + tags: dptechnology/unidock:${{ steps.short-sha.outputs.sha }},dptechnology/unidock:latest + file: containers/Dockerfile.cuda${{ matrix.cuda-version }} + context: "{{defaultContext}}:unidock" + push: true + + build_unidock_tools_docker_image: + if: github.repository_owner == 'dptech-corp' + runs-on: ubuntu-latest + strategy: + matrix: + cuda-version: ["12.0.0"] + steps: + - + name: Set up QEMU + uses: docker/setup-qemu-action@v3 + - + name: Set up Docker Buildx + uses: docker/setup-buildx-action@v3 + - + name: Login to Docker Hub + uses: docker/login-action@v3 + with: + username: dptechnology + password: ${{ secrets.DOCKERHUB_PAT }} + + - uses: benjlevesque/short-sha@v3.0 + id: short-sha + with: + length: 7 + + - name: build and push container + uses: docker/build-push-action@v5 + with: + platforms: linux/amd64 + build-args: BASE_IMAGE=xmyyn/unidock_tools_base:0.0.1_cuda${{ matrix.cuda-version }} + tags: dptechnology/unidock_tools:${{ steps.short-sha.outputs.sha }},dptechnology/unidock_tools:latest + file: unidock_tools/containers/Dockerfile + push: true \ No newline at end of file diff --git a/.github/workflows/ci_test_tools.yml b/.github/workflows/ci_test_tools.yml new file mode 100644 index 00000000..f0efa084 --- /dev/null +++ b/.github/workflows/ci_test_tools.yml @@ -0,0 +1,99 @@ +name: Uni-Dock Tools CI/CD +on: + push: + branches: + - '**ci**' + pull_request: + branches: + - main + +env: + PYTHON_VERSION: "3.11" + +jobs: + flake8: + continue-on-error: true + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v4 + - name: Set up Python + uses: actions/setup-python@v5 + with: + python-version: ${{ env.PYTHON_VERSION }} + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + pip install flake8 + + - name: Run flake8 formating + run: | + flake8 unidock_tools/unidock_tools --exit-zero + + pyright: + continue-on-error: true + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v4 + - name: Set up Python + uses: actions/setup-python@v5 + with: + python-version: ${{ env.PYTHON_VERSION }} + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + pip install pyright + + - name: Run pyright check + id: pyright_check + working-directory: ./unidock_tools + run: | + pyright + + tests: + if: ${{ always() }} + needs: [flake8,pyright] + runs-on: nvidia + strategy: + matrix: + cuda-version: ["12.0.0"] + container: + image: docker.io/xmyyn/unidock_tools_base:0.0.1_cuda${{ matrix.cuda-version }} + options: --gpus all + steps: + - name: checkout repo + uses: actions/checkout@v4 + + - name: install unidock + working-directory: ./unidock + run: | + apt-get update && apt-get install -y ninja-build + mkdir build + cd build + cmake .. -G Ninja -DCMAKE_BUILD_TYPE=Release + cmake --build . + cmake --install . + cd .. + + - name: check env + run: | + unidock --version + confgen --version + which python + + - name: install tools + working-directory: ./unidock_tools + run: | + pip install . + + - name: run unit-test + run: | + pip install pytest pytest-cov + pytest unidock_tools/tests/ut -vv --cov --cov-report term + + - name: run application e2e test + run: | + pytest unidock_tools/tests/applications -vv --cov --cov-report term diff --git a/.github/workflows/ci_unidock.yml b/.github/workflows/ci_test_unidock.yml similarity index 58% rename from .github/workflows/ci_unidock.yml rename to .github/workflows/ci_test_unidock.yml index dd7752de..7b2a6796 100644 --- a/.github/workflows/ci_unidock.yml +++ b/.github/workflows/ci_test_unidock.yml @@ -1,9 +1,11 @@ name: Uni-Dock CI/CD on: push: - branches: [] + branches: + - '**ci**' pull_request: - branches: [ main ] + branches: + - main jobs: unidock_test: @@ -52,35 +54,3 @@ jobs: python -m pip install --upgrade pip pip install pytest>=8.0.0 pytest-cov pytest unidock/test/ut -vv --doctest-modules --junitxml=junit/test-results.xml --cov --cov-report term - - build_docker_image: - needs: unidock_test - runs-on: ubuntu-latest - steps: - - - name: log in to docker hub - uses: docker/login-action@v3 - if: github.event_name == 'push' - with: - username: dptechnology - password: ${{ secrets.DOCKERHUB_PAT }} - - - name: set up docker buildx - id: buildx - uses: docker/setup-buildx-action@v2 - - - uses: benjlevesque/short-sha@v2.2 - id: short-sha - with: - length: 7 - - - name: check commit short sha - run: echo ${{ steps.short-sha.outputs.sha }} - - - name: build and push container - uses: docker/build-push-action@v4 - with: - tags: dptechnology/unidock:${{ steps.short-sha.outputs.sha }},dptechnology/unidock:latest - file: Dockerfile - context: "{{defaultContext}}:unidock" - push: ${{ github.event_name == 'push' }} diff --git a/.github/workflows/ci_tools.yml b/.github/workflows/ci_tools.yml deleted file mode 100644 index 71dd4531..00000000 --- a/.github/workflows/ci_tools.yml +++ /dev/null @@ -1,113 +0,0 @@ -name: Uni-Dock Tools CI/CD -on: - push: - pull_request: - -jobs: - flake8: - continue-on-error: true - runs-on: ubuntu-latest - strategy: - matrix: - python-version: ["3.9"] - - steps: - - uses: actions/checkout@v3 - - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v3 - with: - python-version: ${{ matrix.python-version }} - - - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install flake8 - - - name: Run flake8 formating - run: | - flake8 unidock_tools/unidock_tools --exit-zero - - pylint: - continue-on-error: true - runs-on: ubuntu-latest - strategy: - matrix: - python-version: ["3.9"] - - steps: - - uses: actions/checkout@v3 - - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v3 - with: - python-version: ${{ matrix.python-version }} - - - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install pylint - - - name: Run pylint formating - run: | - pylint unidock_tools/unidock_tools --exit-zero - - mypy: - continue-on-error: true - runs-on: ubuntu-latest - strategy: - matrix: - python-version: ["3.9"] - - steps: - - uses: actions/checkout@v3 - - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v3 - with: - python-version: ${{ matrix.python-version }} - - - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install mypy - - - name: Run mypy check - id: mypy_check - run: | - mypy unidock_tools/unidock_tools --ignore-missing-imports - - ut: - if: ${{ always() }} - needs: [flake8, pylint] - runs-on: nvidia - strategy: - matrix: - python-version: ["3.9"] - container: - image: docker.io/dptechnology/unidock:latest - options: --gpus all - steps: - - name: checkout repo - uses: actions/checkout@v4 - - - name: Setup conda - uses: conda-incubator/setup-miniconda@v3 - with: - miniconda-version: "latest" - python-version: ${{ matrix.python-version }} - - - name: install dependency - run: | - conda create -n mgltools mgltools -c bioconda -y - conda install -n test -c conda-forge -y openbabel - conda run -n test pip install --upgrade pip - conda run -n test pip install pytest - - - name: install package - working-directory: ./unidock_tools - run: | - export PATH=/__w/Uni-Dock/Uni-Dock/3/envs/test/bin:$PATH - conda run -n test python setup.py install - - - name: perform unit-test - run: | - export PATH=/__w/Uni-Dock/Uni-Dock/3/envs/test/bin:$PATH - conda run -n test pytest unidock_tools/tests/ut -v diff --git a/unidock/Dockerfile b/unidock/containers/Dockerfile.cuda12.0 similarity index 93% rename from unidock/Dockerfile rename to unidock/containers/Dockerfile.cuda12.0 index 1241d374..c6788672 100644 --- a/unidock/Dockerfile +++ b/unidock/containers/Dockerfile.cuda12.0 @@ -1,7 +1,7 @@ # Running this Docker image requires Docker to support NVIDIA GPUs. Please make sure NVIDIA Container Toolkit is configured. # See https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/index.html https://github.com/NVIDIA/nvidia-docker -FROM nvidia/cuda:12.2.0-devel-ubuntu22.04 +FROM nvidia/cuda:12.0.0-devel-ubuntu22.04 COPY . /opt/unidock diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile deleted file mode 100644 index 344fe44b..00000000 --- a/unidock_tools/Dockerfile +++ /dev/null @@ -1,30 +0,0 @@ -FROM registry.dp.tech/dp/vina_pipeline:unidock_v1.1_240130_hbond - -RUN apt-get install wget vim zip unzip git -y -RUN wget -q -P /tmp \ - https://repo.anaconda.com/miniconda/Miniconda3-py310_23.5.2-0-Linux-x86_64.sh \ - && bash /tmp/Miniconda3-py310_23.5.2-0-Linux-x86_64.sh -b -p /opt/conda \ - && rm /tmp/Miniconda3-py310_23.5.2-0-Linux-x86_64.sh -ENV PATH /opt/conda/bin:$PATH - -# RUN conda config --set show_channel_urls yes && \ -# echo -e "\ -# channels: \n\ -# - defaults \n\ -# show_channel_urls: true \n\ -# default_channels: \n\ -# - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main \n\ -# - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/r \n\ -# - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/msys2 \n\ -# custom_channels: \n\ -# conda-forge: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ -# msys2: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ -# bioconda: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ -# menpo: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ -# pytorch: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ -# pytorch-lts: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ -# simpleitk: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud \n\ -# " > ~/.condarc && conda clean -i && pip config set global.index-url https://mirrors.aliyun.com/pypi/simple/ - -RUN conda update -y -c conda-forge conda && conda install -y mamba -c conda-forge -RUN mamba install -y ipython -c conda-forge diff --git a/unidock_tools/containers/Dockerfile b/unidock_tools/containers/Dockerfile new file mode 100644 index 00000000..9603b05a --- /dev/null +++ b/unidock_tools/containers/Dockerfile @@ -0,0 +1,16 @@ +ARG BASE_IMAGE + +FROM ${BASE_IMAGE} + +COPY ./unidock /opt/unidock + +RUN cd /opt/unidock && \ + cmake -B build && \ + cmake --build build -j`nprocs` && \ + cmake --install build && \ + rm -r /opt/unidock + +COPY ./unidock_tools /opt/unidock_tools +RUN cd /opt/unidock_tools && \ + pip install . && \ + rm -r /opt/unidock_tools \ No newline at end of file diff --git a/unidock_tools/containers/Dockerfile_base b/unidock_tools/containers/Dockerfile_base new file mode 100644 index 00000000..a91fb573 --- /dev/null +++ b/unidock_tools/containers/Dockerfile_base @@ -0,0 +1,37 @@ +ARG CUDA_VERSION +FROM nvidia/cuda:${CUDA_VERSION}-devel-ubuntu22.04 + +SHELL ["/bin/bash", "-c"] + +ENV DEBIAN_FRONTEND noninteractive + +RUN apt-get clean && apt-get update \ + && apt-get install -y build-essential zip unzip vim git wget \ + && rm -rf /var/lib/apt/lists/* + +RUN wget -O /tmp/conda.sh \ + https://mirrors.tuna.tsinghua.edu.cn/github-release/conda-forge/miniforge/LatestRelease/Miniforge3-23.11.0-0-Linux-$(uname -m).sh \ + && bash /tmp/conda.sh -b -p /opt/conda \ + && rm /tmp/conda.sh +ENV PATH /opt/conda/bin:$PATH + +RUN mamba install -y cmake boost -c conda-forge + +RUN mkdir /root/.ssh +RUN --mount=type=secret,id=rsa,target=/root/.ssh/id_rsa \ + ssh-keyscan github.com >> /root/.ssh/known_hosts \ + && git clone git@github.com:molinfo-vienna/CDPKit.git /tmp/CDPKit + +WORKDIR /tmp +RUN cd /tmp/CDPKit && mkdir build && cd build \ + && cmake .. -DCMAKE_INSTALL_PREFIX=/opt/CDPKit \ + && make -j4 && make install +RUN rm -rf /tmp/CDPKit +ENV PATH=/opt/CDPKit/Bin:$PATH +WORKDIR /opt + +RUN mamba install -y ipython rdkit openbabel networkx numpy pandas -c conda-forge +RUN mamba create -y -n mgltools mgltools autogrid -c bioconda +ENV PATH $PATH:/opt/conda/envs/mgltools/bin +RUN pip install tqdm +RUN rm -rf /opt/conda/pkgs/* \ No newline at end of file diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml index c76e81d7..34230d00 100644 --- a/unidock_tools/pyproject.toml +++ b/unidock_tools/pyproject.toml @@ -25,6 +25,9 @@ classifiers = [ # "networkx", #] +[tool.setuptools.packages.find] +exclude = ["containers"] + [tool.setuptools.package-data] "*" = ["*.dat"] @@ -36,4 +39,18 @@ Repository = "https://github.com/dptech-corp/Uni-Dock.git" unidocktools = "unidock_tools.main:main_cli" #[project.entry-points."unidocktools"] -#unidocktools = "unidock_tools.main:main_cli" \ No newline at end of file +#unidocktools = "unidock_tools.main:main_cli" + +[tool.pyright] +include = ["unidock_tools"] +exclude = ["**/node_modules", + "**/__pycache__", + "unidock_tools/data" +] +pythonVersion = "3.11" +pythonPlatform = "Linux" +reportMissingImports = false +reportMissingModuleSource = false +reportMissingTypeStubs = false +reportAttributeAccessIssue = false +reportIncompatibleMethodOverride = false \ No newline at end of file diff --git a/unidock_tools/tests/applications/test_ligprep.py b/unidock_tools/tests/applications/test_ligprep.py new file mode 100644 index 00000000..fba62f12 --- /dev/null +++ b/unidock_tools/tests/applications/test_ligprep.py @@ -0,0 +1,34 @@ +from pathlib import Path +import os +import shutil +import subprocess +import pytest + + +@pytest.fixture +def input_ligand(): + return os.path.join(os.path.dirname(os.path.dirname(__file__)), "inputs", "Imatinib.sdf") + + +def test_ligprep_app_ligand_file(input_ligand): + results_dir = "prepared_ligands" + cmd = f"unidocktools ligprep -l {input_ligand} -sd {results_dir}" + print(cmd) + resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") + print(resp.stdout) + assert resp.returncode==0, f"run ligprep app err:\n{resp.stderr}" + shutil.rmtree(results_dir, ignore_errors=True) + + +def test_ligprep_app_ligand_index(input_ligand): + index_file = "ligand_index.txt" + with open(index_file, "w") as f: + f.write(input_ligand) + results_dir = "prepared_ligands" + cmd = f"unidocktools ligprep -i {index_file} -sd {results_dir}" + print(cmd) + resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") + print(resp.stdout) + assert resp.returncode==0, f"run ligprep app err:\n{resp.stderr}" + Path(index_file).unlink(missing_ok=True) + shutil.rmtree(results_dir, ignore_errors=True) \ No newline at end of file diff --git a/unidock_tools/tests/applications/test_mcdock.py b/unidock_tools/tests/applications/test_mcdock.py new file mode 100644 index 00000000..de48d9dd --- /dev/null +++ b/unidock_tools/tests/applications/test_mcdock.py @@ -0,0 +1,50 @@ +from pathlib import Path +import os +import shutil +import subprocess +import pytest + + +@pytest.fixture +def receptor(): + return Path(os.path.join(os.path.dirname(os.path.dirname(__file__)), "inputs", "1bcu_protein.pdb")) + + +@pytest.fixture +def ligand(): + return Path(os.path.join(os.path.dirname(os.path.dirname(__file__)), "inputs", "1bcu_ligand.sdf")) + + +@pytest.fixture +def pocket(): + return [5.0, 15.0, 50.0, 15, 15, 15] + + +def read_scores(sdf_file, score_name): + score_list = [] + with open(sdf_file, "r") as f: + lines = f.readlines() + for idx, line in enumerate(lines): + if line.startswith(f"> <{score_name}>"): + score = float(lines[idx + 1].strip()) + score_list.append(score) + return score_list + + +def test_mcdock_default(receptor, ligand, pocket): + results_dir = "mcdock_results" + cmd = f"unidocktools mcdock -r {receptor} -l {ligand} -sd {results_dir} \ + -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ + -g" + print(cmd) + resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") + print(resp.stdout) + assert resp.returncode == 0, f"run mcdock pipeline app err:\n{resp.stderr}" + + result_file = os.path.join(results_dir, "1bcu_ligand.sdf") + assert os.path.exists(result_file), f"docking result file not found" + + score_list = read_scores(result_file, "docking_score") + score = score_list[0] + assert -20 <= score <= 0, f"docking score not in range: {score}" + shutil.rmtree(results_dir, ignore_errors=True) \ No newline at end of file diff --git a/unidock_tools/tests/applications/test_pdb2pdbqt.py b/unidock_tools/tests/applications/test_pdb2pdbqt.py new file mode 100644 index 00000000..8bf9982e --- /dev/null +++ b/unidock_tools/tests/applications/test_pdb2pdbqt.py @@ -0,0 +1,19 @@ +from pathlib import Path +import os +import subprocess +import pytest + + +@pytest.fixture +def pdb_file(): + return os.path.join(os.path.dirname(os.path.dirname(__file__)), "inputs", "protein.pdb") + + +def test_pdb2pdbqt_app(pdb_file): + pdbqt_file = "protein.pdbqt" + cmd = f"unidocktools pdb2pdbqt -r {pdb_file} -o {pdbqt_file}" + print(cmd) + resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") + print(resp.stdout) + assert resp.returncode==0, f"run pdb2pdbqt app err:\n{resp.stderr}" + Path(pdbqt_file).unlink(missing_ok=True) \ No newline at end of file diff --git a/unidock_tools/tests/applications/test_unidock.py b/unidock_tools/tests/applications/test_unidock.py new file mode 100644 index 00000000..b8fd44c2 --- /dev/null +++ b/unidock_tools/tests/applications/test_unidock.py @@ -0,0 +1,113 @@ +from pathlib import Path +import os +import shutil +import subprocess +import pytest + + +@pytest.fixture +def receptor(): + return Path(os.path.join(os.path.dirname(os.path.dirname(__file__)), "inputs", "1bcu_protein.pdb")) + + +@pytest.fixture +def ligand(): + return Path(os.path.join(os.path.dirname(os.path.dirname(__file__)), "inputs", "1bcu_ligand.sdf")) + + +@pytest.fixture +def pocket(): + return [5.0, 15.0, 50.0, 15, 15, 15] + + +def read_scores(sdf_file, score_name): + score_list = [] + with open(sdf_file, "r") as f: + lines = f.readlines() + for idx, line in enumerate(lines): + if line.startswith(f"> <{score_name}>"): + score = float(lines[idx + 1].strip()) + score_list.append(score) + return score_list + + +def test_unidock_pipeline_default(receptor, ligand, pocket): + results_dir = "unidock_results" + cmd = f"unidocktools unidock -r {receptor} -l {ligand} -sd {results_dir} \ + -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ + -sf vina -nm 1" + print(cmd) + resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") + print(resp.stdout) + assert resp.returncode == 0, f"run unidock pipeline app err:\n{resp.stderr}" + + result_file = os.path.join(results_dir, "1bcu_ligand.sdf") + assert os.path.exists(result_file), f"docking result file not found" + + score_list = read_scores(result_file, "docking_score") + score = score_list[0] + assert -20 <= score <= 0, f"Uni-Dock score not in range: {score}" + shutil.rmtree(results_dir, ignore_errors=True) + + +def test_unidock_pipeline_ligand_index(receptor, ligand, pocket): + index_file = Path("ligand_index.txt") + with open(index_file, "w") as f: + f.write(str(ligand)) + results_dir = "unidock_results_input_index" + cmd = f"unidocktools unidock -r {receptor} -i {index_file} -sd {results_dir} \ + -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ + -sf vina -nm 1" + print(cmd) + resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") + print(resp.stdout) + assert resp.returncode == 0, f"run unidock pipeline app err:\n{resp.stderr}" + + result_file = os.path.join(results_dir, "1bcu_ligand.sdf") + assert os.path.exists(result_file), f"docking result file not found" + + score_list = read_scores(result_file, "docking_score") + score = score_list[0] + assert -20 <= score <= 0, f"Uni-Dock score not in range: {score}" + index_file.unlink(missing_ok=True) + shutil.rmtree(results_dir, ignore_errors=True) + + +# TODO: fix unidock ad4 error +# def test_unidock_pipeline_scoring_ad4(receptor, ligand, pocket): +# results_dir = "unidock_results_ad4" +# cmd = f"unidocktools unidock -r {receptor} -l {ligand} -sd {results_dir} \ +# -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ +# -sf ad4 -nm 1" +# print(cmd) +# resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") +# print(resp.stdout) +# assert resp.returncode == 0, f"run unidock pipeline app err:\n{resp.stderr}" +# +# result_file = os.path.join(results_dir, "1bcu_ligand.sdf") +# assert os.path.exists(result_file), f"docking result file not found" +# +# score_list = read_scores(result_file, "docking_score") +# score = score_list[0] +# assert -20 <= score <= 0, f"Uni-Dock score not in range: {score}" +# shutil.rmtree(results_dir, ignore_errors=True) + + +def test_unidock_pipeline_multi_pose(receptor, ligand, pocket): + results_dir = "unidock_results_multi_pose" + cmd = f"unidocktools unidock -r {receptor} -l {ligand} -sd {results_dir} \ + -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ + -sf vina -nm 4" + print(cmd) + resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") + print(resp.stdout) + assert resp.returncode == 0, f"run unidock pipeline app err:\n{resp.stderr}" + + result_file = os.path.join(results_dir, "1bcu_ligand.sdf") + assert os.path.exists(result_file), f"docking result file not found" + + score_list = read_scores(result_file, "docking_score") + assert len(score_list) == 4, f"docking result pose num({len(score_list)}) not match" + for score in score_list: + assert -20 <= score <= 0, f"Uni-Dock score not in range: {score}" + shutil.rmtree(results_dir, ignore_errors=True) \ No newline at end of file diff --git a/unidock_tools/tests/inputs/1bcu_ligand.sdf b/unidock_tools/tests/inputs/1bcu_ligand.sdf new file mode 100644 index 00000000..9977ad1b --- /dev/null +++ b/unidock_tools/tests/inputs/1bcu_ligand.sdf @@ -0,0 +1,83 @@ +1bcu_ligand + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 8.2793 -0.0792 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5093 -0.0483 -3.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1112 -0.0726 -5.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1155 -0.0386 -3.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4737 -0.0380 -2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1288 -0.0200 -2.4419 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5091 -0.0198 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1198 -0.0009 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4136 -0.0081 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0313 0.0353 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1304 -0.0136 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5250 -0.0325 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2173 -0.0372 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6149 -0.0564 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2664 -0.0574 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6663 -0.0794 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3639 -0.1028 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5512 -0.0049 -5.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1166 -0.0289 -5.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4979 -0.0297 -4.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5774 0.0185 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4817 -0.0205 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 -0.0060 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6098 -0.0038 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0647 -0.0408 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1955 -0.0706 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2866 -0.0995 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17 1 1 0 + 1 2 2 0 + 2 3 1 0 + 3 18 1 0 + 3 19 1 0 + 2 4 1 0 + 4 20 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 21 1 0 + 8 9 2 0 + 9 10 1 0 + 10 22 1 0 + 10 23 1 0 + 9 11 1 0 + 11 24 1 0 + 11 12 2 0 + 12 25 1 0 + 7 13 1 0 + 12 13 1 0 + 13 14 2 0 + 14 26 1 0 + 5 15 1 0 + 14 15 1 0 + 1 16 1 0 + 15 16 2 0 + 16 27 1 0 +M END +> (1) +Nc1ccc2cc3ccc(N)cc3nc2c1 + +> (1) +3 + +> (1) +2 + +> (1) +2 + +> (1) +209.25200000000007 + +> (1) +2.5524000000000004 + +> (1) +64.929999999999993 + +$$$$ diff --git a/unidock_tools/tests/inputs/1bcu_protein.pdb b/unidock_tools/tests/inputs/1bcu_protein.pdb new file mode 100644 index 00000000..e47ba322 --- /dev/null +++ b/unidock_tools/tests/inputs/1bcu_protein.pdb @@ -0,0 +1,4916 @@ +HEADER HYDROLASE/HYDROLASE INHIBITOR 02-MAY-98 1BCU +REMARK 1 CREATED WITH UniSP version 0.0.0, 2024-02-19 +SSBOND 1 CYS H 168 CYS H 182 1555 1555 2.03 +SSBOND 2 CYS H 42 CYS H 58 1555 1555 2.03 +SSBOND 3 CYS H 122 CYS L 1 1555 1555 2.01 +SSBOND 4 CYS H 191 CYS H 220 1555 1555 2.04 +ATOM 1 N ILE H 16 17.228 24.521 53.244 1.00 20.42 N +ATOM 2 CA ILE H 16 17.888 24.901 51.974 1.00 22.04 C +ATOM 3 C ILE H 16 18.969 23.876 51.683 1.00 24.42 C +ATOM 4 O ILE H 16 19.827 23.673 52.537 1.00 26.11 O +ATOM 5 CB ILE H 16 18.508 26.316 52.026 1.00 20.77 C +ATOM 6 CG1 ILE H 16 17.502 27.433 52.383 1.00 19.36 C +ATOM 7 CG2 ILE H 16 19.237 26.659 50.718 1.00 19.57 C +ATOM 8 CD1 ILE H 16 16.402 27.684 51.345 1.00 18.64 C +ATOM 9 H ILE H 16 16.996 23.534 53.232 1.00 0.00 H +ATOM 10 H2 ILE H 16 17.831 24.682 54.036 1.00 0.00 H +ATOM 11 HA ILE H 16 17.160 24.864 51.163 1.00 0.00 H +ATOM 12 HB ILE H 16 19.260 26.304 52.813 1.00 0.00 H +ATOM 13 HG12 ILE H 16 17.033 27.203 53.339 1.00 0.00 H +ATOM 14 HG13 ILE H 16 18.050 28.367 52.517 1.00 0.00 H +ATOM 15 HG21 ILE H 16 19.588 27.691 50.740 1.00 0.00 H +ATOM 16 HG22 ILE H 16 20.105 26.014 50.573 1.00 0.00 H +ATOM 17 HG23 ILE H 16 18.569 26.522 49.866 1.00 0.00 H +ATOM 18 HD11 ILE H 16 15.689 28.401 51.752 1.00 0.00 H +ATOM 19 HD12 ILE H 16 16.829 28.093 50.429 1.00 0.00 H +ATOM 20 HD13 ILE H 16 15.879 26.760 51.119 1.00 0.00 H +ATOM 21 H3 ILE H 16 16.355 25.034 53.349 1.00 0.00 H +ATOM 22 N VAL H 17 18.920 23.229 50.523 1.00 26.53 N +ATOM 23 CA VAL H 17 19.946 22.282 50.056 1.00 27.52 C +ATOM 24 C VAL H 17 20.978 23.029 49.207 1.00 28.25 C +ATOM 25 O VAL H 17 20.592 23.910 48.444 1.00 29.49 O +ATOM 26 CB VAL H 17 19.300 21.134 49.257 1.00 27.55 C +ATOM 27 CG1 VAL H 17 20.339 20.092 48.839 1.00 27.27 C +ATOM 28 CG2 VAL H 17 18.206 20.425 50.066 1.00 25.02 C +ATOM 29 H VAL H 17 18.223 23.513 49.835 1.00 0.00 H +ATOM 30 HA VAL H 17 20.458 21.847 50.915 1.00 0.00 H +ATOM 31 HB VAL H 17 18.837 21.551 48.364 1.00 0.00 H +ATOM 32 HG11 VAL H 17 19.852 19.187 48.480 1.00 0.00 H +ATOM 33 HG12 VAL H 17 20.930 20.485 48.013 1.00 0.00 H +ATOM 34 HG13 VAL H 17 20.989 19.833 49.673 1.00 0.00 H +ATOM 35 HG21 VAL H 17 17.818 19.584 49.491 1.00 0.00 H +ATOM 36 HG22 VAL H 17 18.603 20.067 51.011 1.00 0.00 H +ATOM 37 HG23 VAL H 17 17.387 21.114 50.248 1.00 0.00 H +ATOM 38 N GLU H 18 22.270 22.713 49.362 1.00 27.14 N +ATOM 39 CA GLU H 18 23.390 23.320 48.603 1.00 28.60 C +ATOM 40 C GLU H 18 23.467 24.864 48.680 1.00 28.19 C +ATOM 41 O GLU H 18 24.006 25.534 47.799 1.00 28.97 O +ATOM 42 CB GLU H 18 23.440 22.759 47.166 1.00 31.90 C +ATOM 43 CG GLU H 18 23.763 21.258 47.129 1.00 39.52 C +ATOM 44 CD GLU H 18 25.216 20.979 47.522 1.00 43.24 C +ATOM 45 OE1 GLU H 18 26.104 21.150 46.656 1.00 45.69 O +ATOM 46 OE2 GLU H 18 25.433 20.598 48.699 1.00 47.50 O +ATOM 47 H GLU H 18 22.499 21.921 49.941 1.00 0.00 H +ATOM 48 HA GLU H 18 24.311 22.992 49.086 1.00 0.00 H +ATOM 49 HB2 GLU H 18 22.481 22.921 46.682 1.00 0.00 H +ATOM 50 HB3 GLU H 18 24.199 23.284 46.586 1.00 0.00 H +ATOM 51 HG2 GLU H 18 23.099 20.713 47.798 1.00 0.00 H +ATOM 52 HG3 GLU H 18 23.585 20.876 46.124 1.00 0.00 H +ATOM 53 N GLY H 19 22.939 25.443 49.762 1.00 27.78 N +ATOM 54 CA GLY H 19 23.108 26.856 50.095 1.00 28.39 C +ATOM 55 C GLY H 19 24.354 27.117 50.942 1.00 29.91 C +ATOM 56 O GLY H 19 25.136 26.214 51.242 1.00 31.15 O +ATOM 57 H GLY H 19 22.528 24.836 50.451 1.00 0.00 H +ATOM 58 HA2 GLY H 19 23.173 27.451 49.183 1.00 0.00 H +ATOM 59 HA3 GLY H 19 22.239 27.199 50.655 1.00 0.00 H +ATOM 60 N SER H 20 24.516 28.361 51.383 1.00 28.86 N +ATOM 61 CA SER H 20 25.532 28.739 52.368 1.00 29.18 C +ATOM 62 C SER H 20 24.920 29.525 53.522 1.00 28.20 C +ATOM 63 O SER H 20 23.794 30.014 53.416 1.00 27.24 O +ATOM 64 CB SER H 20 26.639 29.551 51.685 1.00 30.73 C +ATOM 65 OG SER H 20 26.172 30.824 51.271 1.00 37.40 O +ATOM 66 H SER H 20 23.860 29.073 51.080 1.00 0.00 H +ATOM 67 HA SER H 20 25.978 27.841 52.796 1.00 0.00 H +ATOM 68 HB2 SER H 20 27.469 29.678 52.382 1.00 0.00 H +ATOM 69 HB3 SER H 20 27.008 29.010 50.811 1.00 0.00 H +ATOM 70 HG SER H 20 25.763 31.255 52.035 1.00 0.00 H +ATOM 71 N ASP H 21 25.690 29.728 54.592 1.00 27.32 N +ATOM 72 CA ASP H 21 25.318 30.642 55.673 1.00 25.50 C +ATOM 73 C ASP H 21 25.047 32.052 55.131 1.00 23.23 C +ATOM 74 O ASP H 21 25.827 32.602 54.349 1.00 23.57 O +ATOM 75 CB ASP H 21 26.404 30.689 56.765 1.00 29.41 C +ATOM 76 CG ASP H 21 26.562 29.401 57.583 1.00 34.23 C +ATOM 77 OD1 ASP H 21 25.805 28.432 57.345 1.00 35.12 O +ATOM 78 OD2 ASP H 21 27.420 29.407 58.494 1.00 37.14 O +ATOM 79 H ASP H 21 26.565 29.238 54.673 1.00 0.00 H +ATOM 80 HA ASP H 21 24.397 30.274 56.128 1.00 0.00 H +ATOM 81 HB2 ASP H 21 27.362 30.934 56.302 1.00 0.00 H +ATOM 82 HB3 ASP H 21 26.156 31.496 57.457 1.00 0.00 H +ATOM 83 N ALA H 22 23.925 32.638 55.543 1.00 23.46 N +ATOM 84 CA ALA H 22 23.610 34.031 55.279 1.00 22.16 C +ATOM 85 C ALA H 22 24.575 34.957 56.033 1.00 24.96 C +ATOM 86 O ALA H 22 25.066 34.632 57.115 1.00 22.93 O +ATOM 87 CB ALA H 22 22.154 34.288 55.688 1.00 21.14 C +ATOM 88 H ALA H 22 23.296 32.112 56.139 1.00 0.00 H +ATOM 89 HA ALA H 22 23.724 34.219 54.211 1.00 0.00 H +ATOM 90 HB1 ALA H 22 21.908 35.338 55.536 1.00 0.00 H +ATOM 91 HB2 ALA H 22 21.487 33.662 55.095 1.00 0.00 H +ATOM 92 HB3 ALA H 22 22.028 34.054 56.745 1.00 0.00 H +ATOM 93 N GLU H 23 24.802 36.155 55.504 1.00 24.49 N +ATOM 94 CA GLU H 23 25.433 37.218 56.285 1.00 23.39 C +ATOM 95 C GLU H 23 24.431 37.866 57.249 1.00 20.53 C +ATOM 96 O GLU H 23 23.214 37.875 57.027 1.00 19.41 O +ATOM 97 CB GLU H 23 26.081 38.262 55.374 1.00 22.70 C +ATOM 98 CG GLU H 23 27.267 37.688 54.603 1.00 26.51 C +ATOM 99 CD GLU H 23 27.723 38.712 53.572 1.00 32.34 C +ATOM 100 OE1 GLU H 23 28.438 39.657 53.964 1.00 37.99 O +ATOM 101 OE2 GLU H 23 27.331 38.549 52.399 1.00 30.75 O +ATOM 102 H GLU H 23 24.440 36.376 54.589 1.00 0.00 H +ATOM 103 HA GLU H 23 26.231 36.782 56.888 1.00 0.00 H +ATOM 104 HB2 GLU H 23 25.350 38.634 54.661 1.00 0.00 H +ATOM 105 HB3 GLU H 23 26.431 39.098 55.980 1.00 0.00 H +ATOM 106 HG2 GLU H 23 28.076 37.456 55.299 1.00 0.00 H +ATOM 107 HG3 GLU H 23 26.976 36.764 54.096 1.00 0.00 H +ATOM 108 N ILE H 24 24.944 38.452 58.331 1.00 20.75 N +ATOM 109 CA ILE H 24 24.117 39.164 59.309 1.00 21.15 C +ATOM 110 C ILE H 24 23.422 40.350 58.625 1.00 21.01 C +ATOM 111 O ILE H 24 24.064 41.175 57.982 1.00 19.79 O +ATOM 112 CB ILE H 24 24.966 39.597 60.523 1.00 22.59 C +ATOM 113 CG1 ILE H 24 25.462 38.348 61.290 1.00 25.59 C +ATOM 114 CG2 ILE H 24 24.166 40.520 61.458 1.00 22.85 C +ATOM 115 CD1 ILE H 24 26.487 38.657 62.389 1.00 34.75 C +ATOM 116 H ILE H 24 25.947 38.479 58.430 1.00 0.00 H +ATOM 117 HA ILE H 24 23.346 38.477 59.662 1.00 0.00 H +ATOM 118 HB ILE H 24 25.832 40.152 60.156 1.00 0.00 H +ATOM 119 HG12 ILE H 24 24.610 37.830 61.733 1.00 0.00 H +ATOM 120 HG13 ILE H 24 25.941 37.660 60.593 1.00 0.00 H +ATOM 121 HG21 ILE H 24 24.778 40.825 62.304 1.00 0.00 H +ATOM 122 HG22 ILE H 24 23.877 41.431 60.933 1.00 0.00 H +ATOM 123 HG23 ILE H 24 23.274 40.010 61.824 1.00 0.00 H +ATOM 124 HD11 ILE H 24 26.883 37.721 62.782 1.00 0.00 H +ATOM 125 HD12 ILE H 24 27.309 39.243 61.976 1.00 0.00 H +ATOM 126 HD13 ILE H 24 26.022 39.204 63.208 1.00 0.00 H +ATOM 127 N GLY H 25 22.096 40.439 58.770 1.00 20.22 N +ATOM 128 CA GLY H 25 21.281 41.493 58.153 1.00 20.77 C +ATOM 129 C GLY H 25 21.113 41.378 56.634 1.00 20.95 C +ATOM 130 O GLY H 25 20.598 42.305 56.012 1.00 19.41 O +ATOM 131 H GLY H 25 21.628 39.708 59.284 1.00 0.00 H +ATOM 132 HA2 GLY H 25 20.288 41.480 58.601 1.00 0.00 H +ATOM 133 HA3 GLY H 25 21.727 42.463 58.356 1.00 0.00 H +ATOM 134 N MET H 26 21.524 40.263 56.020 1.00 19.81 N +ATOM 135 CA MET H 26 21.427 40.057 54.569 1.00 17.61 C +ATOM 136 C MET H 26 19.986 39.864 54.074 1.00 15.79 C +ATOM 137 O MET H 26 19.678 40.230 52.940 1.00 16.12 O +ATOM 138 CB MET H 26 22.284 38.843 54.217 1.00 20.60 C +ATOM 139 CG MET H 26 22.447 38.588 52.716 1.00 26.70 C +ATOM 140 SD MET H 26 23.152 36.964 52.367 1.00 29.01 S +ATOM 141 CE MET H 26 21.686 35.957 52.674 1.00 33.05 C +ATOM 142 H MET H 26 22.030 39.566 56.560 1.00 0.00 H +ATOM 143 HA MET H 26 21.844 40.928 54.061 1.00 0.00 H +ATOM 144 HB2 MET H 26 23.273 39.003 54.633 1.00 0.00 H +ATOM 145 HB3 MET H 26 21.853 37.966 54.698 1.00 0.00 H +ATOM 146 HG2 MET H 26 21.487 38.652 52.208 1.00 0.00 H +ATOM 147 HG3 MET H 26 23.107 39.353 52.304 1.00 0.00 H +ATOM 148 HE1 MET H 26 22.002 34.930 52.811 1.00 0.00 H +ATOM 149 HE2 MET H 26 21.173 36.279 53.576 1.00 0.00 H +ATOM 150 HE3 MET H 26 21.003 36.037 51.830 1.00 0.00 H +ATOM 151 N SER H 27 19.106 39.320 54.920 1.00 15.06 N +ATOM 152 CA SER H 27 17.682 39.083 54.635 1.00 16.58 C +ATOM 153 C SER H 27 16.821 39.585 55.811 1.00 15.88 C +ATOM 154 O SER H 27 16.232 38.788 56.539 1.00 17.03 O +ATOM 155 CB SER H 27 17.466 37.596 54.300 1.00 20.99 C +ATOM 156 OG SER H 27 16.186 37.364 53.739 1.00 28.47 O +ATOM 157 H SER H 27 19.450 39.055 55.831 1.00 0.00 H +ATOM 158 HA SER H 27 17.392 39.652 53.751 1.00 0.00 H +ATOM 159 HB2 SER H 27 18.218 37.287 53.572 1.00 0.00 H +ATOM 160 HB3 SER H 27 17.588 36.994 55.201 1.00 0.00 H +ATOM 161 HG SER H 27 16.076 36.413 53.577 1.00 0.00 H +ATOM 162 N PRO H 28 16.788 40.906 56.081 1.00 15.32 N +ATOM 163 CA PRO H 28 16.182 41.475 57.294 1.00 15.15 C +ATOM 164 C PRO H 28 14.642 41.413 57.305 1.00 15.50 C +ATOM 165 O PRO H 28 14.006 41.696 58.320 1.00 16.20 O +ATOM 166 CB PRO H 28 16.707 42.911 57.335 1.00 16.87 C +ATOM 167 CG PRO H 28 16.820 43.271 55.857 1.00 14.41 C +ATOM 168 CD PRO H 28 17.302 41.968 55.227 1.00 13.12 C +ATOM 169 HA PRO H 28 16.541 40.939 58.174 1.00 0.00 H +ATOM 170 HB2 PRO H 28 17.700 42.921 57.788 1.00 0.00 H +ATOM 171 HB3 PRO H 28 16.051 43.585 57.875 1.00 0.00 H +ATOM 172 HG2 PRO H 28 17.522 44.089 55.702 1.00 0.00 H +ATOM 173 HG3 PRO H 28 15.837 43.515 55.456 1.00 0.00 H +ATOM 174 HD2 PRO H 28 18.386 41.944 55.214 1.00 0.00 H +ATOM 175 HD3 PRO H 28 16.919 41.880 54.210 1.00 0.00 H +ATOM 176 N TRP H 29 14.032 41.036 56.181 1.00 15.83 N +ATOM 177 CA TRP H 29 12.614 40.695 56.069 1.00 13.12 C +ATOM 178 C TRP H 29 12.331 39.235 56.419 1.00 14.26 C +ATOM 179 O TRP H 29 11.161 38.881 56.502 1.00 15.12 O +ATOM 180 CB TRP H 29 12.130 40.972 54.640 1.00 12.51 C +ATOM 181 CG TRP H 29 13.123 40.616 53.581 1.00 12.69 C +ATOM 182 CD1 TRP H 29 13.409 39.373 53.137 1.00 11.89 C +ATOM 183 CD2 TRP H 29 14.063 41.511 52.919 1.00 13.66 C +ATOM 184 NE1 TRP H 29 14.461 39.436 52.247 1.00 13.61 N +ATOM 185 CE2 TRP H 29 14.902 40.730 52.073 1.00 12.34 C +ATOM 186 CE3 TRP H 29 14.300 42.901 52.975 1.00 16.74 C +ATOM 187 CZ2 TRP H 29 15.940 41.301 51.326 1.00 14.10 C +ATOM 188 CZ3 TRP H 29 15.333 43.487 52.224 1.00 14.64 C +ATOM 189 CH2 TRP H 29 16.154 42.686 51.411 1.00 15.52 C +ATOM 190 H TRP H 29 14.599 40.894 55.359 1.00 0.00 H +ATOM 191 HA TRP H 29 12.036 41.314 56.756 1.00 0.00 H +ATOM 192 HB2 TRP H 29 11.189 40.456 54.445 1.00 0.00 H +ATOM 193 HB3 TRP H 29 11.921 42.036 54.553 1.00 0.00 H +ATOM 194 HD1 TRP H 29 12.933 38.464 53.483 1.00 0.00 H +ATOM 195 HE1 TRP H 29 14.931 38.608 51.900 1.00 0.00 H +ATOM 196 HE3 TRP H 29 13.679 43.515 53.612 1.00 0.00 H +ATOM 197 HZ2 TRP H 29 16.574 40.685 50.705 1.00 0.00 H +ATOM 198 HZ3 TRP H 29 15.507 44.552 52.283 1.00 0.00 H +ATOM 199 HH2 TRP H 29 16.960 43.136 50.854 1.00 0.00 H +ATOM 200 N GLN H 30 13.337 38.370 56.589 1.00 15.30 N +ATOM 201 CA GLN H 30 13.108 36.965 56.917 1.00 16.74 C +ATOM 202 C GLN H 30 12.382 36.838 58.262 1.00 19.02 C +ATOM 203 O GLN H 30 12.833 37.339 59.296 1.00 19.57 O +ATOM 204 CB GLN H 30 14.435 36.190 56.926 1.00 17.41 C +ATOM 205 CG GLN H 30 14.251 34.691 57.217 1.00 17.72 C +ATOM 206 CD GLN H 30 13.648 33.908 56.055 1.00 20.19 C +ATOM 207 OE1 GLN H 30 13.962 34.125 54.898 1.00 21.84 O +ATOM 208 NE2 GLN H 30 12.778 32.955 56.305 1.00 21.35 N +ATOM 209 H GLN H 30 14.296 38.694 56.543 1.00 0.00 H +ATOM 210 HA GLN H 30 12.471 36.539 56.140 1.00 0.00 H +ATOM 211 HB2 GLN H 30 14.937 36.314 55.967 1.00 0.00 H +ATOM 212 HB3 GLN H 30 15.081 36.606 57.699 1.00 0.00 H +ATOM 213 HG2 GLN H 30 15.227 34.265 57.429 1.00 0.00 H +ATOM 214 HG3 GLN H 30 13.642 34.554 58.107 1.00 0.00 H +ATOM 215 HE21 GLN H 30 12.437 32.799 57.237 1.00 0.00 H +ATOM 216 HE22 GLN H 30 12.489 32.405 55.512 1.00 0.00 H +ATOM 217 N VAL H 31 11.268 36.115 58.243 1.00 16.27 N +ATOM 218 CA VAL H 31 10.474 35.782 59.422 1.00 18.25 C +ATOM 219 C VAL H 31 10.497 34.271 59.637 1.00 20.70 C +ATOM 220 O VAL H 31 10.503 33.489 58.684 1.00 20.44 O +ATOM 221 CB VAL H 31 9.046 36.344 59.282 1.00 18.44 C +ATOM 222 CG1 VAL H 31 8.156 35.914 60.448 1.00 17.70 C +ATOM 223 CG2 VAL H 31 9.038 37.875 59.215 1.00 15.79 C +ATOM 224 H VAL H 31 10.936 35.762 57.349 1.00 0.00 H +ATOM 225 HA VAL H 31 10.921 36.243 60.303 1.00 0.00 H +ATOM 226 HB VAL H 31 8.608 35.978 58.362 1.00 0.00 H +ATOM 227 HG11 VAL H 31 7.207 36.447 60.409 1.00 0.00 H +ATOM 228 HG12 VAL H 31 7.943 34.847 60.390 1.00 0.00 H +ATOM 229 HG13 VAL H 31 8.670 36.123 61.385 1.00 0.00 H +ATOM 230 HG21 VAL H 31 8.016 38.239 59.123 1.00 0.00 H +ATOM 231 HG22 VAL H 31 9.494 38.289 60.108 1.00 0.00 H +ATOM 232 HG23 VAL H 31 9.593 38.208 58.343 1.00 0.00 H +ATOM 233 N MET H 32 10.526 33.857 60.900 1.00 20.40 N +ATOM 234 CA MET H 32 10.318 32.476 61.327 1.00 20.23 C +ATOM 235 C MET H 32 8.895 32.317 61.871 1.00 19.72 C +ATOM 236 O MET H 32 8.514 33.027 62.806 1.00 18.46 O +ATOM 237 CB MET H 32 11.374 32.138 62.385 1.00 22.09 C +ATOM 238 CG MET H 32 11.253 30.718 62.938 1.00 23.28 C +ATOM 239 SD MET H 32 12.492 30.290 64.196 1.00 23.34 S +ATOM 240 CE MET H 32 14.001 30.244 63.190 1.00 14.38 C +ATOM 241 H MET H 32 10.577 34.561 61.630 1.00 0.00 H +ATOM 242 HA MET H 32 10.448 31.796 60.482 1.00 0.00 H +ATOM 243 HB2 MET H 32 12.363 32.270 61.955 1.00 0.00 H +ATOM 244 HB3 MET H 32 11.277 32.837 63.207 1.00 0.00 H +ATOM 245 HG2 MET H 32 10.267 30.592 63.385 1.00 0.00 H +ATOM 246 HG3 MET H 32 11.338 30.027 62.106 1.00 0.00 H +ATOM 247 HE1 MET H 32 14.847 29.976 63.819 1.00 0.00 H +ATOM 248 HE2 MET H 32 13.896 29.504 62.397 1.00 0.00 H +ATOM 249 HE3 MET H 32 14.191 31.221 62.747 1.00 0.00 H +ATOM 250 N LEU H 33 8.127 31.382 61.309 1.00 20.40 N +ATOM 251 CA LEU H 33 6.888 30.885 61.910 1.00 25.24 C +ATOM 252 C LEU H 33 7.252 29.814 62.934 1.00 24.28 C +ATOM 253 O LEU H 33 7.873 28.802 62.601 1.00 24.11 O +ATOM 254 CB LEU H 33 5.947 30.327 60.822 1.00 27.59 C +ATOM 255 CG LEU H 33 4.742 31.223 60.509 1.00 34.65 C +ATOM 256 CD1 LEU H 33 5.170 32.643 60.148 1.00 34.82 C +ATOM 257 CD2 LEU H 33 3.964 30.621 59.337 1.00 32.75 C +ATOM 258 H LEU H 33 8.507 30.837 60.539 1.00 0.00 H +ATOM 259 HA LEU H 33 6.385 31.693 62.445 1.00 0.00 H +ATOM 260 HB2 LEU H 33 6.504 30.149 59.904 1.00 0.00 H +ATOM 261 HB3 LEU H 33 5.550 29.370 61.153 1.00 0.00 H +ATOM 262 HG LEU H 33 4.087 31.264 61.380 1.00 0.00 H +ATOM 263 HD11 LEU H 33 4.325 33.203 59.755 1.00 0.00 H +ATOM 264 HD12 LEU H 33 5.544 33.158 61.030 1.00 0.00 H +ATOM 265 HD13 LEU H 33 5.958 32.598 59.401 1.00 0.00 H +ATOM 266 HD21 LEU H 33 3.080 31.226 59.139 1.00 0.00 H +ATOM 267 HD22 LEU H 33 4.585 30.602 58.440 1.00 0.00 H +ATOM 268 HD23 LEU H 33 3.648 29.607 59.582 1.00 0.00 H +ATOM 269 N PHE H 34 6.864 30.052 64.180 1.00 24.61 N +ATOM 270 CA PHE H 34 7.258 29.243 65.322 1.00 27.09 C +ATOM 271 C PHE H 34 6.016 28.743 66.055 1.00 28.40 C +ATOM 272 O PHE H 34 5.174 29.545 66.465 1.00 30.57 O +ATOM 273 CB PHE H 34 8.169 30.104 66.204 1.00 26.43 C +ATOM 274 CG PHE H 34 8.966 29.325 67.223 1.00 25.57 C +ATOM 275 CD1 PHE H 34 9.969 28.446 66.778 1.00 25.16 C +ATOM 276 CD2 PHE H 34 8.736 29.487 68.602 1.00 28.26 C +ATOM 277 CE1 PHE H 34 10.744 27.737 67.706 1.00 26.77 C +ATOM 278 CE2 PHE H 34 9.534 28.795 69.530 1.00 26.22 C +ATOM 279 CZ PHE H 34 10.545 27.929 69.082 1.00 27.45 C +ATOM 280 H PHE H 34 6.363 30.912 64.383 1.00 0.00 H +ATOM 281 HA PHE H 34 7.824 28.374 64.985 1.00 0.00 H +ATOM 282 HB2 PHE H 34 8.885 30.622 65.564 1.00 0.00 H +ATOM 283 HB3 PHE H 34 7.572 30.868 66.705 1.00 0.00 H +ATOM 284 HD1 PHE H 34 10.131 28.294 65.720 1.00 0.00 H +ATOM 285 HD2 PHE H 34 7.943 30.133 68.951 1.00 0.00 H +ATOM 286 HE1 PHE H 34 11.476 27.026 67.357 1.00 0.00 H +ATOM 287 HE2 PHE H 34 9.353 28.908 70.590 1.00 0.00 H +ATOM 288 HZ PHE H 34 11.157 27.395 69.795 1.00 0.00 H +ATOM 289 N ARG H 35 5.875 27.426 66.206 1.00 31.29 N +ATOM 290 CA ARG H 35 4.802 26.856 67.023 1.00 34.71 C +ATOM 291 C ARG H 35 5.102 27.096 68.496 1.00 35.00 C +ATOM 292 O ARG H 35 6.245 26.975 68.929 1.00 32.69 O +ATOM 293 CB ARG H 35 4.634 25.361 66.737 1.00 35.01 C +ATOM 294 CG ARG H 35 3.444 24.769 67.515 1.00 41.93 C +ATOM 295 CD ARG H 35 2.498 23.951 66.644 1.00 43.95 C +ATOM 296 NE ARG H 35 3.016 22.607 66.338 1.00 44.62 N +ATOM 297 CZ ARG H 35 2.400 21.461 66.531 1.00 43.47 C +ATOM 298 NH1 ARG H 35 1.301 21.360 67.229 1.00 40.10 N +ATOM 299 NH2 ARG H 35 2.908 20.384 66.017 1.00 43.61 N +ATOM 300 H ARG H 35 6.628 26.813 65.897 1.00 0.00 H +ATOM 301 HA ARG H 35 3.868 27.366 66.777 1.00 0.00 H +ATOM 302 HB2 ARG H 35 4.487 25.224 65.670 1.00 0.00 H +ATOM 303 HB3 ARG H 35 5.545 24.846 67.025 1.00 0.00 H +ATOM 304 HG2 ARG H 35 3.796 24.164 68.348 1.00 0.00 H +ATOM 305 HG3 ARG H 35 2.832 25.572 67.923 1.00 0.00 H +ATOM 306 HD2 ARG H 35 1.545 23.883 67.168 1.00 0.00 H +ATOM 307 HD3 ARG H 35 2.315 24.492 65.714 1.00 0.00 H +ATOM 308 HE ARG H 35 3.924 22.518 65.874 1.00 0.00 H +ATOM 309 HH11 ARG H 35 1.011 22.158 67.767 1.00 0.00 H +ATOM 310 HH12 ARG H 35 0.864 20.469 67.351 1.00 0.00 H +ATOM 311 HH21 ARG H 35 3.840 20.498 65.585 1.00 0.00 H +ATOM 312 HH22 ARG H 35 2.517 19.476 66.140 1.00 0.00 H +ATOM 313 N LYS H 36 4.060 27.421 69.258 1.00 37.74 N +ATOM 314 CA LYS H 36 4.151 27.596 70.708 1.00 40.56 C +ATOM 315 C LYS H 36 4.333 26.281 71.468 1.00 42.64 C +ATOM 316 O LYS H 36 5.284 26.166 72.226 1.00 45.16 O +ATOM 317 CB LYS H 36 2.938 28.403 71.171 1.00 37.99 C +ATOM 318 CG LYS H 36 3.069 29.852 70.666 1.00 39.18 C +ATOM 319 CD LYS H 36 2.406 30.889 71.574 1.00 38.26 C +ATOM 320 CE LYS H 36 0.933 30.573 71.800 1.00 38.70 C +ATOM 321 NZ LYS H 36 0.240 31.707 72.438 1.00 38.65 N +ATOM 322 H LYS H 36 3.168 27.580 68.801 1.00 0.00 H +ATOM 323 HA LYS H 36 5.052 28.168 70.943 1.00 0.00 H +ATOM 324 HB2 LYS H 36 2.014 27.958 70.797 1.00 0.00 H +ATOM 325 HB3 LYS H 36 2.906 28.383 72.252 1.00 0.00 H +ATOM 326 HG2 LYS H 36 4.125 30.115 70.601 1.00 0.00 H +ATOM 327 HG3 LYS H 36 2.645 29.925 69.665 1.00 0.00 H +ATOM 328 HD2 LYS H 36 2.944 30.929 72.522 1.00 0.00 H +ATOM 329 HD3 LYS H 36 2.481 31.872 71.112 1.00 0.00 H +ATOM 330 HE2 LYS H 36 0.489 30.359 70.827 1.00 0.00 H +ATOM 331 HE3 LYS H 36 0.842 29.689 72.432 1.00 0.00 H +ATOM 332 HZ1 LYS H 36 -0.730 31.508 72.615 1.00 0.00 H +ATOM 333 HZ2 LYS H 36 0.682 31.937 73.337 1.00 0.00 H +ATOM 334 HZ3 LYS H 36 0.325 32.539 71.882 1.00 0.00 H +ATOM 335 N SER H 36A 3.487 25.280 71.213 1.00 44.07 N +ATOM 336 CA SER H 36A 3.574 23.968 71.876 1.00 45.72 C +ATOM 337 C SER H 36A 3.332 22.806 70.901 1.00 44.18 C +ATOM 338 O SER H 36A 2.232 22.710 70.345 1.00 45.75 O +ATOM 339 CB SER H 36A 2.594 23.873 73.049 1.00 47.39 C +ATOM 340 OG SER H 36A 3.000 24.744 74.085 1.00 54.03 O +ATOM 341 H SER H 36A 2.739 25.440 70.560 1.00 0.00 H +ATOM 342 HA SER H 36A 4.563 23.874 72.316 1.00 0.00 H +ATOM 343 HB2 SER H 36A 1.589 24.131 72.714 1.00 0.00 H +ATOM 344 HB3 SER H 36A 2.592 22.851 73.430 1.00 0.00 H +ATOM 345 HG SER H 36A 2.427 24.636 74.849 1.00 0.00 H +ATOM 346 N PRO H 37 4.310 21.897 70.708 1.00 43.84 N +ATOM 347 CA PRO H 37 5.709 22.014 71.144 1.00 45.24 C +ATOM 348 C PRO H 37 6.437 23.167 70.428 1.00 46.88 C +ATOM 349 O PRO H 37 6.041 23.555 69.333 1.00 47.90 O +ATOM 350 CB PRO H 37 6.344 20.666 70.788 1.00 44.48 C +ATOM 351 CG PRO H 37 5.572 20.244 69.539 1.00 44.18 C +ATOM 352 CD PRO H 37 4.158 20.736 69.842 1.00 44.84 C +ATOM 353 HA PRO H 37 5.776 22.160 72.222 1.00 0.00 H +ATOM 354 HB2 PRO H 37 6.159 19.951 71.591 1.00 0.00 H +ATOM 355 HB3 PRO H 37 7.414 20.749 70.591 1.00 0.00 H +ATOM 356 HG2 PRO H 37 5.602 19.164 69.385 1.00 0.00 H +ATOM 357 HG3 PRO H 37 5.965 20.765 68.664 1.00 0.00 H +ATOM 358 HD2 PRO H 37 3.598 19.963 70.368 1.00 0.00 H +ATOM 359 HD3 PRO H 37 3.653 21.002 68.915 1.00 0.00 H +ATOM 360 N GLN H 38 7.507 23.701 71.024 1.00 48.03 N +ATOM 361 CA GLN H 38 8.377 24.675 70.356 1.00 47.93 C +ATOM 362 C GLN H 38 9.076 24.063 69.134 1.00 46.42 C +ATOM 363 O GLN H 38 10.010 23.270 69.277 1.00 48.25 O +ATOM 364 CB GLN H 38 9.424 25.238 71.332 1.00 52.54 C +ATOM 365 CG GLN H 38 8.879 26.362 72.231 1.00 59.17 C +ATOM 366 CD GLN H 38 8.092 25.870 73.440 1.00 64.37 C +ATOM 367 OE1 GLN H 38 8.081 24.694 73.781 1.00 68.30 O +ATOM 368 NE2 GLN H 38 7.429 26.757 74.148 1.00 65.79 N +ATOM 369 H GLN H 38 7.721 23.464 71.984 1.00 0.00 H +ATOM 370 HA GLN H 38 7.765 25.502 70.003 1.00 0.00 H +ATOM 371 HB2 GLN H 38 9.861 24.438 71.932 1.00 0.00 H +ATOM 372 HB3 GLN H 38 10.234 25.662 70.744 1.00 0.00 H +ATOM 373 HG2 GLN H 38 9.722 26.943 72.605 1.00 0.00 H +ATOM 374 HG3 GLN H 38 8.248 27.028 71.643 1.00 0.00 H +ATOM 375 HE21 GLN H 38 7.293 27.690 73.806 1.00 0.00 H +ATOM 376 HE22 GLN H 38 6.828 26.387 74.861 1.00 0.00 H +ATOM 377 N GLU H 39 8.664 24.474 67.935 1.00 42.90 N +ATOM 378 CA GLU H 39 9.245 24.015 66.670 1.00 39.91 C +ATOM 379 C GLU H 39 9.122 25.069 65.555 1.00 36.31 C +ATOM 380 O GLU H 39 8.199 25.889 65.524 1.00 33.00 O +ATOM 381 CB GLU H 39 8.653 22.651 66.250 1.00 40.99 C +ATOM 382 CG GLU H 39 7.137 22.683 66.004 1.00 44.46 C +ATOM 383 CD GLU H 39 6.506 21.338 65.631 1.00 48.14 C +ATOM 384 OE1 GLU H 39 7.158 20.283 65.766 1.00 47.78 O +ATOM 385 OE2 GLU H 39 5.300 21.370 65.275 1.00 49.64 O +ATOM 386 H GLU H 39 7.865 25.094 67.892 1.00 0.00 H +ATOM 387 HA GLU H 39 10.310 23.857 66.835 1.00 0.00 H +ATOM 388 HB2 GLU H 39 9.152 22.321 65.337 1.00 0.00 H +ATOM 389 HB3 GLU H 39 8.871 21.924 67.034 1.00 0.00 H +ATOM 390 HG2 GLU H 39 6.655 23.012 66.920 1.00 0.00 H +ATOM 391 HG3 GLU H 39 6.918 23.409 65.219 1.00 0.00 H +ATOM 392 N LEU H 40 10.077 25.043 64.621 1.00 33.62 N +ATOM 393 CA LEU H 40 9.999 25.767 63.350 1.00 30.49 C +ATOM 394 C LEU H 40 8.896 25.140 62.494 1.00 30.43 C +ATOM 395 O LEU H 40 8.992 23.964 62.159 1.00 31.13 O +ATOM 396 CB LEU H 40 11.368 25.674 62.640 1.00 30.60 C +ATOM 397 CG LEU H 40 11.391 26.116 61.160 1.00 31.29 C +ATOM 398 CD1 LEU H 40 11.282 27.631 61.030 1.00 30.78 C +ATOM 399 CD2 LEU H 40 12.704 25.680 60.509 1.00 32.81 C +ATOM 400 H LEU H 40 10.766 24.312 64.689 1.00 0.00 H +ATOM 401 HA LEU H 40 9.753 26.814 63.534 1.00 0.00 H +ATOM 402 HB2 LEU H 40 12.094 26.264 63.199 1.00 0.00 H +ATOM 403 HB3 LEU H 40 11.682 24.629 62.670 1.00 0.00 H +ATOM 404 HG LEU H 40 10.577 25.654 60.604 1.00 0.00 H +ATOM 405 HD11 LEU H 40 11.267 27.903 59.973 1.00 0.00 H +ATOM 406 HD12 LEU H 40 10.353 27.977 61.483 1.00 0.00 H +ATOM 407 HD13 LEU H 40 12.135 28.101 61.514 1.00 0.00 H +ATOM 408 HD21 LEU H 40 12.718 26.006 59.467 1.00 0.00 H +ATOM 409 HD22 LEU H 40 13.554 26.107 61.037 1.00 0.00 H +ATOM 410 HD23 LEU H 40 12.772 24.592 60.521 1.00 0.00 H +ATOM 411 N LEU H 41 7.898 25.929 62.098 1.00 28.61 N +ATOM 412 CA LEU H 41 6.884 25.483 61.140 1.00 26.76 C +ATOM 413 C LEU H 41 7.261 25.823 59.698 1.00 26.71 C +ATOM 414 O LEU H 41 7.157 24.976 58.818 1.00 28.83 O +ATOM 415 CB LEU H 41 5.529 26.116 61.486 1.00 26.06 C +ATOM 416 CG LEU H 41 4.943 25.694 62.840 1.00 33.52 C +ATOM 417 CD1 LEU H 41 3.607 26.410 63.003 1.00 32.85 C +ATOM 418 CD2 LEU H 41 4.706 24.186 62.925 1.00 34.38 C +ATOM 419 H LEU H 41 7.875 26.886 62.429 1.00 0.00 H +ATOM 420 HA LEU H 41 6.786 24.397 61.182 1.00 0.00 H +ATOM 421 HB2 LEU H 41 5.640 27.197 61.480 1.00 0.00 H +ATOM 422 HB3 LEU H 41 4.818 25.847 60.702 1.00 0.00 H +ATOM 423 HG LEU H 41 5.608 26.003 63.646 1.00 0.00 H +ATOM 424 HD11 LEU H 41 3.151 26.142 63.955 1.00 0.00 H +ATOM 425 HD12 LEU H 41 3.782 27.482 62.984 1.00 0.00 H +ATOM 426 HD13 LEU H 41 2.926 26.136 62.197 1.00 0.00 H +ATOM 427 HD21 LEU H 41 4.150 23.935 63.826 1.00 0.00 H +ATOM 428 HD22 LEU H 41 4.146 23.841 62.058 1.00 0.00 H +ATOM 429 HD23 LEU H 41 5.661 23.660 62.970 1.00 0.00 H +ATOM 430 N CYS H 42 7.652 27.075 59.460 1.00 23.81 N +ATOM 431 CA CYS H 42 7.821 27.644 58.125 1.00 19.34 C +ATOM 432 C CYS H 42 8.678 28.916 58.162 1.00 19.61 C +ATOM 433 O CYS H 42 8.883 29.535 59.213 1.00 20.51 O +ATOM 434 CB CYS H 42 6.434 27.976 57.541 1.00 18.17 C +ATOM 435 SG CYS H 42 5.626 26.638 56.628 1.00 0.00 S +ATOM 436 H CYS H 42 7.784 27.695 60.246 1.00 0.00 H +ATOM 437 HA CYS H 42 8.319 26.923 57.473 1.00 0.00 H +ATOM 438 HB2 CYS H 42 5.771 28.319 58.334 1.00 0.00 H +ATOM 439 HB3 CYS H 42 6.539 28.804 56.840 1.00 0.00 H +ATOM 440 N GLY H 43 9.110 29.353 56.983 1.00 16.79 N +ATOM 441 CA GLY H 43 9.523 30.725 56.736 1.00 13.20 C +ATOM 442 C GLY H 43 8.330 31.653 56.488 1.00 15.00 C +ATOM 443 O GLY H 43 7.187 31.236 56.281 1.00 16.52 O +ATOM 444 H GLY H 43 8.860 28.800 56.166 1.00 0.00 H +ATOM 445 HA2 GLY H 43 10.093 31.098 57.587 1.00 0.00 H +ATOM 446 HA3 GLY H 43 10.165 30.747 55.856 1.00 0.00 H +ATOM 447 N ALA H 44 8.615 32.946 56.498 1.00 13.96 N +ATOM 448 CA ALA H 44 7.709 34.009 56.090 1.00 11.91 C +ATOM 449 C ALA H 44 8.524 35.275 55.791 1.00 12.68 C +ATOM 450 O ALA H 44 9.751 35.281 55.950 1.00 12.49 O +ATOM 451 CB ALA H 44 6.665 34.205 57.194 1.00 10.00 C +ATOM 452 H ALA H 44 9.548 33.231 56.772 1.00 0.00 H +ATOM 453 HA ALA H 44 7.190 33.729 55.176 1.00 0.00 H +ATOM 454 HB1 ALA H 44 6.005 35.022 56.924 1.00 0.00 H +ATOM 455 HB2 ALA H 44 6.061 33.306 57.284 1.00 0.00 H +ATOM 456 HB3 ALA H 44 7.137 34.399 58.152 1.00 0.00 H +ATOM 457 N SER H 45 7.862 36.355 55.387 1.00 13.92 N +ATOM 458 CA SER H 45 8.511 37.637 55.119 1.00 15.00 C +ATOM 459 C SER H 45 7.768 38.822 55.724 1.00 15.10 C +ATOM 460 O SER H 45 6.544 38.837 55.823 1.00 17.41 O +ATOM 461 CB SER H 45 8.697 37.838 53.622 1.00 12.76 C +ATOM 462 OG SER H 45 7.438 37.934 53.001 1.00 15.86 O +ATOM 463 H SER H 45 6.870 36.275 55.176 1.00 0.00 H +ATOM 464 HA SER H 45 9.500 37.610 55.557 1.00 0.00 H +ATOM 465 HB2 SER H 45 9.263 38.754 53.444 1.00 0.00 H +ATOM 466 HB3 SER H 45 9.246 36.990 53.217 1.00 0.00 H +ATOM 467 HG SER H 45 7.584 38.163 52.057 1.00 0.00 H +ATOM 468 N LEU H 46 8.528 39.832 56.136 1.00 17.39 N +ATOM 469 CA LEU H 46 8.041 41.106 56.651 1.00 17.14 C +ATOM 470 C LEU H 46 7.804 42.052 55.459 1.00 16.03 C +ATOM 471 O LEU H 46 8.749 42.364 54.733 1.00 15.58 O +ATOM 472 CB LEU H 46 9.115 41.632 57.642 1.00 18.13 C +ATOM 473 CG LEU H 46 8.684 42.347 58.943 1.00 23.98 C +ATOM 474 CD1 LEU H 46 9.221 43.777 58.997 1.00 22.28 C +ATOM 475 CD2 LEU H 46 7.187 42.340 59.238 1.00 21.43 C +ATOM 476 H LEU H 46 9.532 39.705 56.078 1.00 0.00 H +ATOM 477 HA LEU H 46 7.095 40.924 57.157 1.00 0.00 H +ATOM 478 HB2 LEU H 46 9.705 40.778 57.979 1.00 0.00 H +ATOM 479 HB3 LEU H 46 9.820 42.260 57.097 1.00 0.00 H +ATOM 480 HG LEU H 46 9.160 41.817 59.767 1.00 0.00 H +ATOM 481 HD11 LEU H 46 8.982 44.222 59.963 1.00 0.00 H +ATOM 482 HD12 LEU H 46 10.305 43.769 58.873 1.00 0.00 H +ATOM 483 HD13 LEU H 46 8.766 44.372 58.206 1.00 0.00 H +ATOM 484 HD21 LEU H 46 6.972 42.940 60.122 1.00 0.00 H +ATOM 485 HD22 LEU H 46 6.639 42.750 58.394 1.00 0.00 H +ATOM 486 HD23 LEU H 46 6.855 41.321 59.419 1.00 0.00 H +ATOM 487 N ILE H 47 6.566 42.508 55.248 1.00 17.06 N +ATOM 488 CA ILE H 47 6.208 43.420 54.135 1.00 18.09 C +ATOM 489 C ILE H 47 5.799 44.823 54.614 1.00 20.87 C +ATOM 490 O ILE H 47 5.743 45.763 53.830 1.00 19.40 O +ATOM 491 CB ILE H 47 5.152 42.783 53.201 1.00 18.22 C +ATOM 492 CG1 ILE H 47 3.808 42.528 53.916 1.00 19.76 C +ATOM 493 CG2 ILE H 47 5.702 41.491 52.568 1.00 17.43 C +ATOM 494 CD1 ILE H 47 2.635 42.259 52.965 1.00 18.58 C +ATOM 495 H ILE H 47 5.825 42.171 55.856 1.00 0.00 H +ATOM 496 HA ILE H 47 7.091 43.588 53.516 1.00 0.00 H +ATOM 497 HB ILE H 47 4.973 43.492 52.390 1.00 0.00 H +ATOM 498 HG12 ILE H 47 3.911 41.679 54.593 1.00 0.00 H +ATOM 499 HG13 ILE H 47 3.546 43.405 54.505 1.00 0.00 H +ATOM 500 HG21 ILE H 47 5.006 41.098 51.832 1.00 0.00 H +ATOM 501 HG22 ILE H 47 6.646 41.703 52.065 1.00 0.00 H +ATOM 502 HG23 ILE H 47 5.872 40.728 53.330 1.00 0.00 H +ATOM 503 HD11 ILE H 47 1.723 42.133 53.548 1.00 0.00 H +ATOM 504 HD12 ILE H 47 2.504 43.110 52.297 1.00 0.00 H +ATOM 505 HD13 ILE H 47 2.807 41.354 52.384 1.00 0.00 H +ATOM 506 N SER H 48 5.546 45.001 55.911 1.00 22.51 N +ATOM 507 CA SER H 48 5.417 46.314 56.557 1.00 25.70 C +ATOM 508 C SER H 48 5.662 46.181 58.060 1.00 28.77 C +ATOM 509 O SER H 48 6.036 45.110 58.525 1.00 28.85 O +ATOM 510 CB SER H 48 4.049 46.941 56.271 1.00 23.80 C +ATOM 511 OG SER H 48 3.035 46.376 57.077 1.00 28.18 O +ATOM 512 H SER H 48 5.607 44.197 56.523 1.00 0.00 H +ATOM 513 HA SER H 48 6.181 46.970 56.150 1.00 0.00 H +ATOM 514 HB2 SER H 48 4.099 48.010 56.479 1.00 0.00 H +ATOM 515 HB3 SER H 48 3.800 46.811 55.217 1.00 0.00 H +ATOM 516 HG SER H 48 2.236 46.413 56.545 1.00 0.00 H +ATOM 517 N ASP H 49 5.436 47.225 58.862 1.00 28.42 N +ATOM 518 CA ASP H 49 5.602 47.102 60.317 1.00 29.48 C +ATOM 519 C ASP H 49 4.593 46.168 61.004 1.00 28.79 C +ATOM 520 O ASP H 49 4.815 45.767 62.149 1.00 27.17 O +ATOM 521 CB ASP H 49 5.584 48.474 60.989 1.00 30.37 C +ATOM 522 CG ASP H 49 4.268 49.282 60.994 1.00 32.37 C +ATOM 523 OD1 ASP H 49 3.236 48.868 60.422 1.00 35.64 O +ATOM 524 OD2 ASP H 49 4.231 50.352 61.651 1.00 38.97 O +ATOM 525 H ASP H 49 5.041 48.072 58.484 1.00 0.00 H +ATOM 526 HA ASP H 49 6.586 46.667 60.501 1.00 0.00 H +ATOM 527 HB2 ASP H 49 5.864 48.291 62.022 1.00 0.00 H +ATOM 528 HB3 ASP H 49 6.369 49.065 60.531 1.00 0.00 H +ATOM 529 N ARG H 50 3.492 45.841 60.321 1.00 29.88 N +ATOM 530 CA ARG H 50 2.341 45.094 60.849 1.00 30.31 C +ATOM 531 C ARG H 50 2.054 43.788 60.139 1.00 27.26 C +ATOM 532 O ARG H 50 1.198 43.053 60.615 1.00 23.93 O +ATOM 533 CB ARG H 50 1.094 45.985 60.744 1.00 36.59 C +ATOM 534 CG ARG H 50 0.589 46.388 62.133 1.00 45.76 C +ATOM 535 CD ARG H 50 -0.260 47.651 62.017 1.00 53.32 C +ATOM 536 NE ARG H 50 0.595 48.784 61.611 1.00 58.83 N +ATOM 537 CZ ARG H 50 0.473 50.047 61.936 1.00 61.14 C +ATOM 538 NH1 ARG H 50 -0.543 50.492 62.624 1.00 62.22 N +ATOM 539 NH2 ARG H 50 1.405 50.876 61.580 1.00 62.74 N +ATOM 540 H ARG H 50 3.410 46.244 59.394 1.00 0.00 H +ATOM 541 HA ARG H 50 2.524 44.818 61.887 1.00 0.00 H +ATOM 542 HB2 ARG H 50 1.330 46.859 60.135 1.00 0.00 H +ATOM 543 HB3 ARG H 50 0.282 45.468 60.229 1.00 0.00 H +ATOM 544 HG2 ARG H 50 -0.005 45.574 62.552 1.00 0.00 H +ATOM 545 HG3 ARG H 50 1.432 46.588 62.796 1.00 0.00 H +ATOM 546 HD2 ARG H 50 -1.049 47.492 61.278 1.00 0.00 H +ATOM 547 HD3 ARG H 50 -0.716 47.843 62.990 1.00 0.00 H +ATOM 548 HE ARG H 50 1.441 48.568 61.076 1.00 0.00 H +ATOM 549 HH11 ARG H 50 -1.288 49.850 62.830 1.00 0.00 H +ATOM 550 HH12 ARG H 50 -0.637 51.470 62.814 1.00 0.00 H +ATOM 551 HH21 ARG H 50 2.268 50.475 61.184 1.00 0.00 H +ATOM 552 HH22 ARG H 50 1.350 51.853 61.763 1.00 0.00 H +ATOM 553 N TRP H 51 2.706 43.527 59.013 1.00 24.70 N +ATOM 554 CA TRP H 51 2.241 42.531 58.060 1.00 22.68 C +ATOM 555 C TRP H 51 3.313 41.531 57.676 1.00 21.06 C +ATOM 556 O TRP H 51 4.408 41.902 57.246 1.00 18.58 O +ATOM 557 CB TRP H 51 1.694 43.241 56.832 1.00 21.40 C +ATOM 558 CG TRP H 51 0.330 43.797 57.012 1.00 25.31 C +ATOM 559 CD1 TRP H 51 -0.057 45.089 57.099 1.00 25.16 C +ATOM 560 CD2 TRP H 51 -0.877 43.013 57.101 1.00 25.45 C +ATOM 561 NE1 TRP H 51 -1.435 45.155 57.082 1.00 26.85 N +ATOM 562 CE2 TRP H 51 -1.976 43.895 56.960 1.00 26.18 C +ATOM 563 CE3 TRP H 51 -1.130 41.632 57.182 1.00 25.17 C +ATOM 564 CZ2 TRP H 51 -3.246 43.389 56.684 1.00 26.91 C +ATOM 565 CZ3 TRP H 51 -2.430 41.142 57.030 1.00 27.99 C +ATOM 566 CH2 TRP H 51 -3.455 42.023 56.682 1.00 26.76 C +ATOM 567 H TRP H 51 3.453 44.143 58.727 1.00 0.00 H +ATOM 568 HA TRP H 51 1.422 41.960 58.498 1.00 0.00 H +ATOM 569 HB2 TRP H 51 2.383 44.013 56.504 1.00 0.00 H +ATOM 570 HB3 TRP H 51 1.626 42.517 56.024 1.00 0.00 H +ATOM 571 HD1 TRP H 51 0.592 45.942 57.091 1.00 0.00 H +ATOM 572 HE1 TRP H 51 -1.973 46.007 57.097 1.00 0.00 H +ATOM 573 HE3 TRP H 51 -0.310 40.957 57.357 1.00 0.00 H +ATOM 574 HZ2 TRP H 51 -4.093 43.970 56.437 1.00 0.00 H +ATOM 575 HZ3 TRP H 51 -2.648 40.095 57.200 1.00 0.00 H +ATOM 576 HH2 TRP H 51 -4.454 41.653 56.538 1.00 0.00 H +ATOM 577 N VAL H 52 2.949 40.259 57.801 1.00 21.56 N +ATOM 578 CA VAL H 52 3.766 39.114 57.421 1.00 20.75 C +ATOM 579 C VAL H 52 3.088 38.340 56.295 1.00 18.34 C +ATOM 580 O VAL H 52 1.882 38.093 56.340 1.00 19.34 O +ATOM 581 CB VAL H 52 4.070 38.242 58.650 1.00 18.88 C +ATOM 582 CG1 VAL H 52 4.804 36.947 58.302 1.00 17.20 C +ATOM 583 CG2 VAL H 52 4.953 39.010 59.636 1.00 22.01 C +ATOM 584 H VAL H 52 2.037 40.053 58.197 1.00 0.00 H +ATOM 585 HA VAL H 52 4.711 39.485 57.045 1.00 0.00 H +ATOM 586 HB VAL H 52 3.137 37.982 59.147 1.00 0.00 H +ATOM 587 HG11 VAL H 52 5.017 36.384 59.209 1.00 0.00 H +ATOM 588 HG12 VAL H 52 4.178 36.322 57.667 1.00 0.00 H +ATOM 589 HG13 VAL H 52 5.738 37.175 57.789 1.00 0.00 H +ATOM 590 HG21 VAL H 52 5.186 38.371 60.483 1.00 0.00 H +ATOM 591 HG22 VAL H 52 5.879 39.301 59.144 1.00 0.00 H +ATOM 592 HG23 VAL H 52 4.437 39.900 59.995 1.00 0.00 H +ATOM 593 N LEU H 53 3.869 37.956 55.288 1.00 18.31 N +ATOM 594 CA LEU H 53 3.438 37.178 54.132 1.00 17.98 C +ATOM 595 C LEU H 53 4.040 35.767 54.195 1.00 16.39 C +ATOM 596 O LEU H 53 5.228 35.608 54.470 1.00 15.89 O +ATOM 597 CB LEU H 53 3.847 37.963 52.872 1.00 16.65 C +ATOM 598 CG LEU H 53 3.411 37.333 51.542 1.00 16.10 C +ATOM 599 CD1 LEU H 53 1.900 37.456 51.360 1.00 14.88 C +ATOM 600 CD2 LEU H 53 4.075 38.053 50.366 1.00 14.94 C +ATOM 601 H LEU H 53 4.857 38.191 55.342 1.00 0.00 H +ATOM 602 HA LEU H 53 2.352 37.082 54.152 1.00 0.00 H +ATOM 603 HB2 LEU H 53 3.438 38.972 52.935 1.00 0.00 H +ATOM 604 HB3 LEU H 53 4.930 38.052 52.870 1.00 0.00 H +ATOM 605 HG LEU H 53 3.698 36.283 51.515 1.00 0.00 H +ATOM 606 HD11 LEU H 53 1.622 36.946 50.450 1.00 0.00 H +ATOM 607 HD12 LEU H 53 1.380 36.981 52.187 1.00 0.00 H +ATOM 608 HD13 LEU H 53 1.611 38.504 51.302 1.00 0.00 H +ATOM 609 HD21 LEU H 53 3.772 37.594 49.426 1.00 0.00 H +ATOM 610 HD22 LEU H 53 3.800 39.107 50.367 1.00 0.00 H +ATOM 611 HD23 LEU H 53 5.158 37.973 50.461 1.00 0.00 H +ATOM 612 N THR H 54 3.230 34.737 53.955 1.00 16.44 N +ATOM 613 CA THR H 54 3.665 33.328 53.982 1.00 17.65 C +ATOM 614 C THR H 54 2.796 32.463 53.056 1.00 16.61 C +ATOM 615 O THR H 54 1.884 32.960 52.388 1.00 17.51 O +ATOM 616 CB THR H 54 3.697 32.808 55.436 1.00 14.59 C +ATOM 617 OG1 THR H 54 4.361 31.565 55.518 1.00 17.22 O +ATOM 618 CG2 THR H 54 2.306 32.611 56.042 1.00 14.79 C +ATOM 619 H THR H 54 2.253 34.921 53.744 1.00 0.00 H +ATOM 620 HA THR H 54 4.685 33.274 53.600 1.00 0.00 H +ATOM 621 HB THR H 54 4.237 33.526 56.051 1.00 0.00 H +ATOM 622 HG1 THR H 54 5.291 31.701 55.766 1.00 0.00 H +ATOM 623 HG21 THR H 54 2.415 32.314 57.084 1.00 0.00 H +ATOM 624 HG22 THR H 54 1.742 33.542 56.000 1.00 0.00 H +ATOM 625 HG23 THR H 54 1.763 31.831 55.513 1.00 0.00 H +ATOM 626 N ALA H 55 3.086 31.166 52.985 1.00 15.95 N +ATOM 627 CA ALA H 55 2.293 30.181 52.256 1.00 14.69 C +ATOM 628 C ALA H 55 1.056 29.771 53.075 1.00 17.52 C +ATOM 629 O ALA H 55 1.130 29.579 54.288 1.00 19.47 O +ATOM 630 CB ALA H 55 3.190 28.985 51.931 1.00 12.24 C +ATOM 631 H ALA H 55 3.765 30.815 53.651 1.00 0.00 H +ATOM 632 HA ALA H 55 1.954 30.613 51.312 1.00 0.00 H +ATOM 633 HB1 ALA H 55 2.602 28.205 51.456 1.00 0.00 H +ATOM 634 HB2 ALA H 55 3.984 29.283 51.247 1.00 0.00 H +ATOM 635 HB3 ALA H 55 3.629 28.582 52.841 1.00 0.00 H +ATOM 636 N ALA H 56 -0.089 29.583 52.421 1.00 16.70 N +ATOM 637 CA ALA H 56 -1.301 29.107 53.083 1.00 17.43 C +ATOM 638 C ALA H 56 -1.142 27.686 53.649 1.00 17.49 C +ATOM 639 O ALA H 56 -1.662 27.408 54.730 1.00 18.31 O +ATOM 640 CB ALA H 56 -2.461 29.163 52.089 1.00 17.46 C +ATOM 641 H ALA H 56 -0.031 29.467 51.415 1.00 0.00 H +ATOM 642 HA ALA H 56 -1.527 29.762 53.925 1.00 0.00 H +ATOM 643 HB1 ALA H 56 -3.357 28.768 52.565 1.00 0.00 H +ATOM 644 HB2 ALA H 56 -2.638 30.189 51.778 1.00 0.00 H +ATOM 645 HB3 ALA H 56 -2.230 28.553 51.216 1.00 0.00 H +ATOM 646 N HIS H 57 -0.398 26.799 52.976 1.00 16.19 N +ATOM 647 CA HIS H 57 -0.187 25.420 53.443 1.00 18.67 C +ATOM 648 C HIS H 57 0.674 25.318 54.718 1.00 20.90 C +ATOM 649 O HIS H 57 0.692 24.269 55.375 1.00 21.50 O +ATOM 650 CB HIS H 57 0.372 24.541 52.312 1.00 14.17 C +ATOM 651 CG HIS H 57 1.869 24.594 52.188 1.00 17.06 C +ATOM 652 ND1 HIS H 57 2.595 25.468 51.422 1.00 16.34 N +ATOM 653 CD2 HIS H 57 2.769 23.840 52.892 1.00 15.83 C +ATOM 654 CE1 HIS H 57 3.894 25.241 51.649 1.00 19.25 C +ATOM 655 NE2 HIS H 57 4.055 24.267 52.562 1.00 17.79 N +ATOM 656 H HIS H 57 -0.021 27.069 52.066 1.00 0.00 H +ATOM 657 HA HIS H 57 -1.161 25.017 53.708 1.00 0.00 H +ATOM 658 HB2 HIS H 57 0.088 23.506 52.505 1.00 0.00 H +ATOM 659 HB3 HIS H 57 -0.074 24.833 51.361 1.00 0.00 H +ATOM 660 HD1 HIS H 57 2.243 26.084 50.683 1.00 0.00 H +ATOM 661 HD2 HIS H 57 2.525 23.065 53.603 1.00 0.00 H +ATOM 662 HE1 HIS H 57 4.703 25.759 51.146 1.00 0.00 H +ATOM 663 N CYS H 58 1.362 26.396 55.111 1.00 20.85 N +ATOM 664 CA CYS H 58 2.015 26.493 56.418 1.00 20.08 C +ATOM 665 C CYS H 58 1.010 26.517 57.573 1.00 21.86 C +ATOM 666 O CYS H 58 1.352 26.112 58.680 1.00 23.88 O +ATOM 667 CB CYS H 58 2.874 27.758 56.468 1.00 16.04 C +ATOM 668 SG CYS H 58 4.338 27.648 55.428 1.00 0.00 S +ATOM 669 H CYS H 58 1.372 27.214 54.514 1.00 0.00 H +ATOM 670 HA CYS H 58 2.667 25.632 56.560 1.00 0.00 H +ATOM 671 HB2 CYS H 58 2.283 28.622 56.172 1.00 0.00 H +ATOM 672 HB3 CYS H 58 3.205 27.925 57.494 1.00 0.00 H +ATOM 673 N LEU H 59 -0.219 26.968 57.310 1.00 22.04 N +ATOM 674 CA LEU H 59 -1.262 27.197 58.309 1.00 22.29 C +ATOM 675 C LEU H 59 -2.413 26.204 58.154 1.00 24.50 C +ATOM 676 O LEU H 59 -2.870 25.633 59.138 1.00 24.92 O +ATOM 677 CB LEU H 59 -1.756 28.651 58.181 1.00 23.70 C +ATOM 678 CG LEU H 59 -0.629 29.701 58.235 1.00 26.60 C +ATOM 679 CD1 LEU H 59 -1.179 31.090 57.926 1.00 26.95 C +ATOM 680 CD2 LEU H 59 0.048 29.722 59.604 1.00 25.80 C +ATOM 681 H LEU H 59 -0.419 27.258 56.360 1.00 0.00 H +ATOM 682 HA LEU H 59 -0.858 27.059 59.311 1.00 0.00 H +ATOM 683 HB2 LEU H 59 -2.276 28.755 57.228 1.00 0.00 H +ATOM 684 HB3 LEU H 59 -2.473 28.853 58.980 1.00 0.00 H +ATOM 685 HG LEU H 59 0.122 29.484 57.475 1.00 0.00 H +ATOM 686 HD11 LEU H 59 -0.351 31.789 57.809 1.00 0.00 H +ATOM 687 HD12 LEU H 59 -1.748 31.066 56.997 1.00 0.00 H +ATOM 688 HD13 LEU H 59 -1.815 31.419 58.742 1.00 0.00 H +ATOM 689 HD21 LEU H 59 0.849 30.457 59.605 1.00 0.00 H +ATOM 690 HD22 LEU H 59 -0.684 29.972 60.370 1.00 0.00 H +ATOM 691 HD23 LEU H 59 0.488 28.751 59.830 1.00 0.00 H +ATOM 692 N LEU H 60 -2.851 25.962 56.917 1.00 23.62 N +ATOM 693 CA LEU H 60 -4.042 25.180 56.609 1.00 22.27 C +ATOM 694 C LEU H 60 -3.726 24.131 55.545 1.00 24.21 C +ATOM 695 O LEU H 60 -3.495 24.447 54.377 1.00 23.28 O +ATOM 696 CB LEU H 60 -5.160 26.168 56.222 1.00 21.45 C +ATOM 697 CG LEU H 60 -6.599 25.644 56.040 1.00 25.85 C +ATOM 698 CD1 LEU H 60 -6.922 25.252 54.598 1.00 29.42 C +ATOM 699 CD2 LEU H 60 -6.956 24.494 56.978 1.00 27.74 C +ATOM 700 H LEU H 60 -2.402 26.451 56.151 1.00 0.00 H +ATOM 701 HA LEU H 60 -4.357 24.658 57.512 1.00 0.00 H +ATOM 702 HB2 LEU H 60 -5.209 26.907 57.023 1.00 0.00 H +ATOM 703 HB3 LEU H 60 -4.858 26.685 55.313 1.00 0.00 H +ATOM 704 HG LEU H 60 -7.268 26.470 56.282 1.00 0.00 H +ATOM 705 HD11 LEU H 60 -7.938 24.862 54.544 1.00 0.00 H +ATOM 706 HD12 LEU H 60 -6.850 26.135 53.965 1.00 0.00 H +ATOM 707 HD13 LEU H 60 -6.226 24.494 54.247 1.00 0.00 H +ATOM 708 HD21 LEU H 60 -8.021 24.276 56.915 1.00 0.00 H +ATOM 709 HD22 LEU H 60 -6.388 23.598 56.744 1.00 0.00 H +ATOM 710 HD23 LEU H 60 -6.728 24.791 58.000 1.00 0.00 H +ATOM 711 N TYR H 60A -3.732 22.867 55.951 1.00 23.68 N +ATOM 712 CA TYR H 60A -3.574 21.724 55.062 1.00 22.85 C +ATOM 713 C TYR H 60A -4.336 20.501 55.610 1.00 22.98 C +ATOM 714 O TYR H 60A -3.752 19.639 56.272 1.00 23.05 O +ATOM 715 CB TYR H 60A -2.084 21.465 54.800 1.00 21.08 C +ATOM 716 CG TYR H 60A -1.874 20.516 53.643 1.00 25.53 C +ATOM 717 CD1 TYR H 60A -2.265 20.905 52.345 1.00 25.57 C +ATOM 718 CD2 TYR H 60A -1.320 19.241 53.860 1.00 26.19 C +ATOM 719 CE1 TYR H 60A -2.117 20.013 51.268 1.00 28.14 C +ATOM 720 CE2 TYR H 60A -1.137 18.363 52.777 1.00 30.09 C +ATOM 721 CZ TYR H 60A -1.535 18.748 51.481 1.00 30.26 C +ATOM 722 OH TYR H 60A -1.366 17.899 50.436 1.00 31.31 O +ATOM 723 H TYR H 60A -3.930 22.681 56.931 1.00 0.00 H +ATOM 724 HA TYR H 60A -4.015 21.981 54.100 1.00 0.00 H +ATOM 725 HB2 TYR H 60A -1.591 22.406 54.551 1.00 0.00 H +ATOM 726 HB3 TYR H 60A -1.606 21.072 55.696 1.00 0.00 H +ATOM 727 HD1 TYR H 60A -2.670 21.892 52.171 1.00 0.00 H +ATOM 728 HD2 TYR H 60A -1.031 18.933 54.855 1.00 0.00 H +ATOM 729 HE1 TYR H 60A -2.423 20.288 50.270 1.00 0.00 H +ATOM 730 HE2 TYR H 60A -0.702 17.389 52.943 1.00 0.00 H +ATOM 731 HH TYR H 60A -0.677 17.257 50.616 1.00 0.00 H +ATOM 732 N PRO H 60B -5.655 20.415 55.335 1.00 23.83 N +ATOM 733 CA PRO H 60B -6.529 19.361 55.849 1.00 25.45 C +ATOM 734 C PRO H 60B -6.098 17.910 55.583 1.00 26.71 C +ATOM 735 O PRO H 60B -6.399 17.080 56.432 1.00 31.01 O +ATOM 736 CB PRO H 60B -7.910 19.639 55.248 1.00 24.83 C +ATOM 737 CG PRO H 60B -7.894 21.153 55.069 1.00 23.40 C +ATOM 738 CD PRO H 60B -6.457 21.400 54.623 1.00 21.04 C +ATOM 739 HA PRO H 60B -6.594 19.488 56.932 1.00 0.00 H +ATOM 740 HB2 PRO H 60B -8.709 19.318 55.917 1.00 0.00 H +ATOM 741 HB3 PRO H 60B -8.007 19.154 54.277 1.00 0.00 H +ATOM 742 HG2 PRO H 60B -8.072 21.641 56.029 1.00 0.00 H +ATOM 743 HG3 PRO H 60B -8.616 21.488 54.328 1.00 0.00 H +ATOM 744 HD2 PRO H 60B -6.164 22.415 54.872 1.00 0.00 H +ATOM 745 HD3 PRO H 60B -6.365 21.236 53.550 1.00 0.00 H +ATOM 746 N PRO H 60C -5.392 17.553 54.485 1.00 27.81 N +ATOM 747 CA PRO H 60C -4.928 16.177 54.283 1.00 29.55 C +ATOM 748 C PRO H 60C -4.017 15.629 55.391 1.00 33.04 C +ATOM 749 O PRO H 60C -3.869 14.415 55.483 1.00 32.62 O +ATOM 750 CB PRO H 60C -4.202 16.184 52.934 1.00 27.69 C +ATOM 751 CG PRO H 60C -4.897 17.310 52.174 1.00 26.20 C +ATOM 752 CD PRO H 60C -5.134 18.331 53.279 1.00 26.40 C +ATOM 753 HA PRO H 60C -5.801 15.526 54.215 1.00 0.00 H +ATOM 754 HB2 PRO H 60C -4.298 15.227 52.420 1.00 0.00 H +ATOM 755 HB3 PRO H 60C -3.150 16.434 53.078 1.00 0.00 H +ATOM 756 HG2 PRO H 60C -5.853 16.961 51.782 1.00 0.00 H +ATOM 757 HG3 PRO H 60C -4.274 17.712 51.375 1.00 0.00 H +ATOM 758 HD2 PRO H 60C -5.978 18.968 53.023 1.00 0.00 H +ATOM 759 HD3 PRO H 60C -4.231 18.927 53.413 1.00 0.00 H +ATOM 760 N TRP H 60D -3.407 16.503 56.201 1.00 34.04 N +ATOM 761 CA TRP H 60D -2.559 16.153 57.350 1.00 34.35 C +ATOM 762 C TRP H 60D -3.093 16.730 58.672 1.00 34.90 C +ATOM 763 O TRP H 60D -2.311 16.958 59.591 1.00 35.65 O +ATOM 764 CB TRP H 60D -1.120 16.633 57.094 1.00 35.92 C +ATOM 765 CG TRP H 60D -0.404 16.128 55.880 1.00 41.77 C +ATOM 766 CD1 TRP H 60D -0.696 15.015 55.170 1.00 43.76 C +ATOM 767 CD2 TRP H 60D 0.823 16.656 55.296 1.00 46.03 C +ATOM 768 NE1 TRP H 60D 0.220 14.854 54.153 1.00 45.52 N +ATOM 769 CE2 TRP H 60D 1.189 15.831 54.191 1.00 47.79 C +ATOM 770 CE3 TRP H 60D 1.674 17.738 55.606 1.00 47.45 C +ATOM 771 CZ2 TRP H 60D 2.331 16.075 53.418 1.00 50.05 C +ATOM 772 CZ3 TRP H 60D 2.830 17.988 54.841 1.00 50.47 C +ATOM 773 CH2 TRP H 60D 3.157 17.163 53.750 1.00 51.92 C +ATOM 774 H TRP H 60D -3.585 17.488 56.057 1.00 0.00 H +ATOM 775 HA TRP H 60D -2.548 15.070 57.479 1.00 0.00 H +ATOM 776 HB2 TRP H 60D -1.127 17.723 57.053 1.00 0.00 H +ATOM 777 HB3 TRP H 60D -0.506 16.346 57.949 1.00 0.00 H +ATOM 778 HD1 TRP H 60D -1.505 14.331 55.395 1.00 0.00 H +ATOM 779 HE1 TRP H 60D 0.226 14.054 53.537 1.00 0.00 H +ATOM 780 HE3 TRP H 60D 1.447 18.352 56.462 1.00 0.00 H +ATOM 781 HZ2 TRP H 60D 2.592 15.421 52.600 1.00 0.00 H +ATOM 782 HZ3 TRP H 60D 3.496 18.799 55.106 1.00 0.00 H +ATOM 783 HH2 TRP H 60D 4.060 17.352 53.184 1.00 0.00 H +ATOM 784 N ASP H 60E -4.386 17.072 58.739 1.00 33.29 N +ATOM 785 CA ASP H 60E -5.018 17.685 59.921 1.00 35.68 C +ATOM 786 C ASP H 60E -4.312 18.959 60.433 1.00 33.49 C +ATOM 787 O ASP H 60E -4.387 19.324 61.607 1.00 32.40 O +ATOM 788 CB ASP H 60E -5.284 16.626 61.003 1.00 39.37 C +ATOM 789 CG ASP H 60E -6.297 15.593 60.511 1.00 43.29 C +ATOM 790 OD1 ASP H 60E -7.485 15.979 60.404 1.00 44.55 O +ATOM 791 OD2 ASP H 60E -5.884 14.449 60.221 1.00 45.04 O +ATOM 792 H ASP H 60E -5.003 16.763 57.996 1.00 0.00 H +ATOM 793 HA ASP H 60E -6.002 18.027 59.598 1.00 0.00 H +ATOM 794 HB2 ASP H 60E -4.350 16.138 61.286 1.00 0.00 H +ATOM 795 HB3 ASP H 60E -5.697 17.109 61.890 1.00 0.00 H +ATOM 796 N LYS H 60F -3.637 19.688 59.534 1.00 32.31 N +ATOM 797 CA LYS H 60F -3.021 20.981 59.842 1.00 30.43 C +ATOM 798 C LYS H 60F -4.059 22.095 59.699 1.00 30.70 C +ATOM 799 O LYS H 60F -4.536 22.353 58.592 1.00 29.51 O +ATOM 800 CB LYS H 60F -1.804 21.193 58.934 1.00 31.92 C +ATOM 801 CG LYS H 60F -1.027 22.454 59.337 1.00 35.48 C +ATOM 802 CD LYS H 60F -0.007 22.887 58.282 1.00 36.79 C +ATOM 803 CE LYS H 60F 1.168 21.917 58.121 1.00 35.94 C +ATOM 804 NZ LYS H 60F 2.171 22.472 57.178 1.00 35.82 N +ATOM 805 H LYS H 60F -3.592 19.331 58.589 1.00 0.00 H +ATOM 806 HA LYS H 60F -2.676 20.960 60.878 1.00 0.00 H +ATOM 807 HB2 LYS H 60F -1.143 20.327 59.008 1.00 0.00 H +ATOM 808 HB3 LYS H 60F -2.144 21.284 57.904 1.00 0.00 H +ATOM 809 HG2 LYS H 60F -1.720 23.283 59.471 1.00 0.00 H +ATOM 810 HG3 LYS H 60F -0.522 22.278 60.286 1.00 0.00 H +ATOM 811 HD2 LYS H 60F -0.519 23.011 57.327 1.00 0.00 H +ATOM 812 HD3 LYS H 60F 0.379 23.855 58.589 1.00 0.00 H +ATOM 813 HE2 LYS H 60F 1.625 21.745 59.101 1.00 0.00 H +ATOM 814 HE3 LYS H 60F 0.785 20.961 57.752 1.00 0.00 H +ATOM 815 HZ1 LYS H 60F 2.872 21.783 56.935 1.00 0.00 H +ATOM 816 HZ2 LYS H 60F 1.712 22.812 56.334 1.00 0.00 H +ATOM 817 HZ3 LYS H 60F 2.640 23.267 57.595 1.00 0.00 H +ATOM 818 N ASN H 60G -4.370 22.785 60.792 1.00 31.25 N +ATOM 819 CA ASN H 60G -5.242 23.962 60.798 1.00 33.03 C +ATOM 820 C ASN H 60G -4.877 24.892 61.965 1.00 34.73 C +ATOM 821 O ASN H 60G -5.563 24.916 62.984 1.00 35.79 O +ATOM 822 CB ASN H 60G -6.711 23.500 60.832 1.00 34.22 C +ATOM 823 CG ASN H 60G -7.692 24.652 60.694 1.00 35.91 C +ATOM 824 OD1 ASN H 60G -7.378 25.754 60.280 1.00 37.75 O +ATOM 825 ND2 ASN H 60G -8.950 24.413 60.978 1.00 38.64 N +ATOM 826 H ASN H 60G -3.991 22.471 61.674 1.00 0.00 H +ATOM 827 HA ASN H 60G -5.083 24.530 59.880 1.00 0.00 H +ATOM 828 HB2 ASN H 60G -6.895 22.806 60.013 1.00 0.00 H +ATOM 829 HB3 ASN H 60G -6.903 22.980 61.771 1.00 0.00 H +ATOM 830 HD21 ASN H 60G -9.198 23.536 61.396 1.00 0.00 H +ATOM 831 HD22 ASN H 60G -9.551 25.214 60.974 1.00 0.00 H +ATOM 832 N PHE H 60H -3.755 25.599 61.832 1.00 33.80 N +ATOM 833 CA PHE H 60H -3.290 26.545 62.841 1.00 31.80 C +ATOM 834 C PHE H 60H -4.087 27.847 62.824 1.00 33.09 C +ATOM 835 O PHE H 60H -4.303 28.468 61.780 1.00 34.32 O +ATOM 836 CB PHE H 60H -1.798 26.846 62.680 1.00 28.32 C +ATOM 837 CG PHE H 60H -0.897 25.645 62.868 1.00 28.12 C +ATOM 838 CD1 PHE H 60H -0.883 24.967 64.101 1.00 28.32 C +ATOM 839 CD2 PHE H 60H -0.057 25.214 61.825 1.00 28.31 C +ATOM 840 CE1 PHE H 60H -0.043 23.856 64.285 1.00 27.11 C +ATOM 841 CE2 PHE H 60H 0.796 24.114 62.015 1.00 27.73 C +ATOM 842 CZ PHE H 60H 0.803 23.433 63.244 1.00 28.67 C +ATOM 843 H PHE H 60H -3.264 25.563 60.947 1.00 0.00 H +ATOM 844 HA PHE H 60H -3.435 26.089 63.823 1.00 0.00 H +ATOM 845 HB2 PHE H 60H -1.626 27.291 61.698 1.00 0.00 H +ATOM 846 HB3 PHE H 60H -1.523 27.587 63.431 1.00 0.00 H +ATOM 847 HD1 PHE H 60H -1.528 25.293 64.907 1.00 0.00 H +ATOM 848 HD2 PHE H 60H -0.050 25.739 60.884 1.00 0.00 H +ATOM 849 HE1 PHE H 60H -0.053 23.326 65.226 1.00 0.00 H +ATOM 850 HE2 PHE H 60H 1.459 23.804 61.221 1.00 0.00 H +ATOM 851 HZ PHE H 60H 1.462 22.588 63.391 1.00 0.00 H +ATOM 852 N THR H 60I -4.455 28.274 64.023 1.00 33.82 N +ATOM 853 CA THR H 60I -5.060 29.566 64.332 1.00 34.51 C +ATOM 854 C THR H 60I -4.014 30.552 64.845 1.00 33.68 C +ATOM 855 O THR H 60I -2.856 30.208 65.094 1.00 31.06 O +ATOM 856 CB THR H 60I -6.192 29.384 65.352 1.00 37.37 C +ATOM 857 OG1 THR H 60I -5.730 28.831 66.567 1.00 42.61 O +ATOM 858 CG2 THR H 60I -7.322 28.522 64.784 1.00 39.92 C +ATOM 859 H THR H 60I -4.193 27.694 64.819 1.00 0.00 H +ATOM 860 HA THR H 60I -5.491 29.995 63.428 1.00 0.00 H +ATOM 861 HB THR H 60I -6.609 30.366 65.579 1.00 0.00 H +ATOM 862 HG1 THR H 60I -5.186 28.032 66.408 1.00 0.00 H +ATOM 863 HG21 THR H 60I -8.164 28.536 65.474 1.00 0.00 H +ATOM 864 HG22 THR H 60I -7.636 28.929 63.824 1.00 0.00 H +ATOM 865 HG23 THR H 60I -6.988 27.493 64.647 1.00 0.00 H +ATOM 866 N GLU H 61 -4.413 31.809 65.013 1.00 34.87 N +ATOM 867 CA GLU H 61 -3.542 32.891 65.473 1.00 36.68 C +ATOM 868 C GLU H 61 -2.856 32.572 66.806 1.00 37.73 C +ATOM 869 O GLU H 61 -1.690 32.907 67.013 1.00 38.11 O +ATOM 870 CB GLU H 61 -4.384 34.158 65.670 1.00 36.89 C +ATOM 871 CG GLU H 61 -5.025 34.733 64.403 1.00 39.65 C +ATOM 872 CD GLU H 61 -6.299 34.037 63.870 1.00 41.37 C +ATOM 873 OE1 GLU H 61 -6.813 33.115 64.538 1.00 44.99 O +ATOM 874 OE2 GLU H 61 -6.772 34.418 62.767 1.00 37.51 O +ATOM 875 H GLU H 61 -5.394 32.041 64.841 1.00 0.00 H +ATOM 876 HA GLU H 61 -2.769 33.081 64.730 1.00 0.00 H +ATOM 877 HB2 GLU H 61 -5.160 33.982 66.417 1.00 0.00 H +ATOM 878 HB3 GLU H 61 -3.727 34.931 66.074 1.00 0.00 H +ATOM 879 HG2 GLU H 61 -5.293 35.741 64.690 1.00 0.00 H +ATOM 880 HG3 GLU H 61 -4.272 34.799 63.618 1.00 0.00 H +ATOM 881 N ASN H 62 -3.591 31.929 67.716 1.00 37.65 N +ATOM 882 CA ASN H 62 -3.138 31.617 69.066 1.00 39.64 C +ATOM 883 C ASN H 62 -2.145 30.451 69.149 1.00 37.88 C +ATOM 884 O ASN H 62 -1.519 30.304 70.197 1.00 37.49 O +ATOM 885 CB ASN H 62 -4.369 31.355 69.945 1.00 46.35 C +ATOM 886 CG ASN H 62 -5.265 32.572 70.034 1.00 54.19 C +ATOM 887 OD1 ASN H 62 -6.213 32.743 69.295 1.00 59.33 O +ATOM 888 ND2 ASN H 62 -4.990 33.484 70.937 1.00 56.68 N +ATOM 889 H ASN H 62 -4.536 31.669 67.460 1.00 0.00 H +ATOM 890 HA ASN H 62 -2.612 32.490 69.453 1.00 0.00 H +ATOM 891 HB2 ASN H 62 -4.944 30.525 69.528 1.00 0.00 H +ATOM 892 HB3 ASN H 62 -4.052 31.070 70.947 1.00 0.00 H +ATOM 893 HD21 ASN H 62 -4.242 33.341 71.587 1.00 0.00 H +ATOM 894 HD22 ASN H 62 -5.647 34.239 70.985 1.00 0.00 H +ATOM 895 N ASP H 63 -1.970 29.659 68.089 1.00 36.84 N +ATOM 896 CA ASP H 63 -1.036 28.521 68.059 1.00 35.81 C +ATOM 897 C ASP H 63 0.417 28.935 67.751 1.00 34.95 C +ATOM 898 O ASP H 63 1.352 28.135 67.886 1.00 34.01 O +ATOM 899 CB ASP H 63 -1.532 27.487 67.033 1.00 40.13 C +ATOM 900 CG ASP H 63 -2.950 26.988 67.321 1.00 42.49 C +ATOM 901 OD1 ASP H 63 -3.230 26.701 68.502 1.00 45.52 O +ATOM 902 OD2 ASP H 63 -3.739 26.891 66.350 1.00 42.26 O +ATOM 903 H ASP H 63 -2.525 29.832 67.257 1.00 0.00 H +ATOM 904 HA ASP H 63 -1.037 28.039 69.038 1.00 0.00 H +ATOM 905 HB2 ASP H 63 -1.500 27.923 66.035 1.00 0.00 H +ATOM 906 HB3 ASP H 63 -0.861 26.627 67.046 1.00 0.00 H +ATOM 907 N LEU H 64 0.613 30.187 67.322 1.00 33.83 N +ATOM 908 CA LEU H 64 1.791 30.625 66.578 1.00 33.67 C +ATOM 909 C LEU H 64 2.462 31.855 67.193 1.00 32.17 C +ATOM 910 O LEU H 64 1.819 32.753 67.737 1.00 30.73 O +ATOM 911 CB LEU H 64 1.374 30.958 65.136 1.00 35.97 C +ATOM 912 CG LEU H 64 0.589 29.868 64.385 1.00 36.18 C +ATOM 913 CD1 LEU H 64 -0.074 30.481 63.161 1.00 37.70 C +ATOM 914 CD2 LEU H 64 1.503 28.740 63.931 1.00 39.38 C +ATOM 915 H LEU H 64 -0.189 30.805 67.311 1.00 0.00 H +ATOM 916 HA LEU H 64 2.525 29.818 66.548 1.00 0.00 H +ATOM 917 HB2 LEU H 64 0.738 31.839 65.201 1.00 0.00 H +ATOM 918 HB3 LEU H 64 2.256 31.231 64.556 1.00 0.00 H +ATOM 919 HG LEU H 64 -0.199 29.461 65.010 1.00 0.00 H +ATOM 920 HD11 LEU H 64 -0.683 29.726 62.667 1.00 0.00 H +ATOM 921 HD12 LEU H 64 -0.733 31.277 63.497 1.00 0.00 H +ATOM 922 HD13 LEU H 64 0.675 30.871 62.476 1.00 0.00 H +ATOM 923 HD21 LEU H 64 0.922 27.985 63.402 1.00 0.00 H +ATOM 924 HD22 LEU H 64 2.271 29.137 63.271 1.00 0.00 H +ATOM 925 HD23 LEU H 64 1.963 28.275 64.803 1.00 0.00 H +ATOM 926 N LEU H 65 3.773 31.934 66.990 1.00 30.05 N +ATOM 927 CA LEU H 65 4.574 33.138 67.145 1.00 31.02 C +ATOM 928 C LEU H 65 5.321 33.442 65.854 1.00 30.00 C +ATOM 929 O LEU H 65 5.804 32.554 65.150 1.00 28.92 O +ATOM 930 CB LEU H 65 5.544 32.997 68.329 1.00 30.94 C +ATOM 931 CG LEU H 65 4.839 33.007 69.691 1.00 30.93 C +ATOM 932 CD1 LEU H 65 5.836 32.667 70.796 1.00 32.81 C +ATOM 933 CD2 LEU H 65 4.194 34.361 69.997 1.00 30.07 C +ATOM 934 H LEU H 65 4.237 31.124 66.589 1.00 0.00 H +ATOM 935 HA LEU H 65 3.912 33.985 67.324 1.00 0.00 H +ATOM 936 HB2 LEU H 65 6.092 32.060 68.217 1.00 0.00 H +ATOM 937 HB3 LEU H 65 6.262 33.815 68.302 1.00 0.00 H +ATOM 938 HG LEU H 65 4.066 32.248 69.679 1.00 0.00 H +ATOM 939 HD11 LEU H 65 5.318 32.643 71.757 1.00 0.00 H +ATOM 940 HD12 LEU H 65 6.268 31.683 70.614 1.00 0.00 H +ATOM 941 HD13 LEU H 65 6.624 33.412 70.837 1.00 0.00 H +ATOM 942 HD21 LEU H 65 3.747 34.327 70.988 1.00 0.00 H +ATOM 943 HD22 LEU H 65 4.938 35.154 69.969 1.00 0.00 H +ATOM 944 HD23 LEU H 65 3.396 34.572 69.289 1.00 0.00 H +ATOM 945 N VAL H 66 5.439 34.730 65.568 1.00 29.04 N +ATOM 946 CA VAL H 66 6.296 35.269 64.517 1.00 27.83 C +ATOM 947 C VAL H 66 7.595 35.733 65.165 1.00 26.87 C +ATOM 948 O VAL H 66 7.555 36.551 66.080 1.00 28.93 O +ATOM 949 CB VAL H 66 5.530 36.393 63.791 1.00 28.20 C +ATOM 950 CG1 VAL H 66 6.435 37.494 63.244 1.00 31.20 C +ATOM 951 CG2 VAL H 66 4.718 35.788 62.642 1.00 28.59 C +ATOM 952 H VAL H 66 5.003 35.397 66.200 1.00 0.00 H +ATOM 953 HA VAL H 66 6.542 34.491 63.793 1.00 0.00 H +ATOM 954 HB VAL H 66 4.834 36.870 64.484 1.00 0.00 H +ATOM 955 HG11 VAL H 66 5.876 38.159 62.596 1.00 0.00 H +ATOM 956 HG12 VAL H 66 6.828 38.082 64.072 1.00 0.00 H +ATOM 957 HG13 VAL H 66 7.258 37.061 62.694 1.00 0.00 H +ATOM 958 HG21 VAL H 66 4.091 36.555 62.186 1.00 0.00 H +ATOM 959 HG22 VAL H 66 5.387 35.380 61.884 1.00 0.00 H +ATOM 960 HG23 VAL H 66 4.078 34.990 63.019 1.00 0.00 H +ATOM 961 N ARG H 67 8.748 35.240 64.704 1.00 23.46 N +ATOM 962 CA ARG H 67 10.070 35.670 65.195 1.00 21.00 C +ATOM 963 C ARG H 67 10.835 36.355 64.064 1.00 22.90 C +ATOM 964 O ARG H 67 11.000 35.778 62.991 1.00 21.91 O +ATOM 965 CB ARG H 67 10.850 34.496 65.815 1.00 19.45 C +ATOM 966 CG ARG H 67 10.043 33.648 66.817 1.00 19.89 C +ATOM 967 CD ARG H 67 10.806 32.423 67.337 1.00 21.72 C +ATOM 968 NE ARG H 67 12.055 32.767 68.041 1.00 22.06 N +ATOM 969 CZ ARG H 67 12.821 31.938 68.724 1.00 23.84 C +ATOM 970 NH1 ARG H 67 12.496 30.692 68.942 1.00 25.46 N +ATOM 971 NH2 ARG H 67 13.957 32.356 69.198 1.00 22.96 N +ATOM 972 H ARG H 67 8.707 34.530 63.974 1.00 0.00 H +ATOM 973 HA ARG H 67 9.936 36.411 65.983 1.00 0.00 H +ATOM 974 HB2 ARG H 67 11.205 33.844 65.026 1.00 0.00 H +ATOM 975 HB3 ARG H 67 11.719 34.913 66.320 1.00 0.00 H +ATOM 976 HG2 ARG H 67 9.743 34.260 67.661 1.00 0.00 H +ATOM 977 HG3 ARG H 67 9.139 33.275 66.336 1.00 0.00 H +ATOM 978 HD2 ARG H 67 10.147 31.885 68.021 1.00 0.00 H +ATOM 979 HD3 ARG H 67 11.035 31.766 66.495 1.00 0.00 H +ATOM 980 HE ARG H 67 12.380 33.736 68.016 1.00 0.00 H +ATOM 981 HH11 ARG H 67 11.621 30.331 68.598 1.00 0.00 H +ATOM 982 HH12 ARG H 67 13.065 30.121 69.544 1.00 0.00 H +ATOM 983 HH21 ARG H 67 14.234 33.328 69.034 1.00 0.00 H +ATOM 984 HH22 ARG H 67 14.546 31.744 69.735 1.00 0.00 H +ATOM 985 N ILE H 68 11.264 37.594 64.287 1.00 21.29 N +ATOM 986 CA ILE H 68 11.776 38.507 63.256 1.00 21.51 C +ATOM 987 C ILE H 68 13.178 38.996 63.622 1.00 22.90 C +ATOM 988 O ILE H 68 13.451 39.264 64.791 1.00 23.03 O +ATOM 989 CB ILE H 68 10.828 39.713 63.044 1.00 22.82 C +ATOM 990 CG1 ILE H 68 9.332 39.329 63.093 1.00 21.33 C +ATOM 991 CG2 ILE H 68 11.186 40.380 61.705 1.00 22.33 C +ATOM 992 CD1 ILE H 68 8.377 40.488 62.788 1.00 25.85 C +ATOM 993 H ILE H 68 11.094 37.987 65.206 1.00 0.00 H +ATOM 994 HA ILE H 68 11.844 37.965 62.311 1.00 0.00 H +ATOM 995 HB ILE H 68 11.003 40.434 63.845 1.00 0.00 H +ATOM 996 HG12 ILE H 68 9.140 38.518 62.392 1.00 0.00 H +ATOM 997 HG13 ILE H 68 9.095 38.977 64.097 1.00 0.00 H +ATOM 998 HG21 ILE H 68 10.557 41.249 61.531 1.00 0.00 H +ATOM 999 HG22 ILE H 68 12.222 40.711 61.702 1.00 0.00 H +ATOM 1000 HG23 ILE H 68 11.056 39.681 60.880 1.00 0.00 H +ATOM 1001 HD11 ILE H 68 7.383 40.262 63.170 1.00 0.00 H +ATOM 1002 HD12 ILE H 68 8.749 41.397 63.256 1.00 0.00 H +ATOM 1003 HD13 ILE H 68 8.308 40.642 61.712 1.00 0.00 H +ATOM 1004 N GLY H 69 14.055 39.141 62.627 1.00 21.72 N +ATOM 1005 CA GLY H 69 15.444 39.579 62.820 1.00 20.85 C +ATOM 1006 C GLY H 69 16.375 38.479 63.321 1.00 20.69 C +ATOM 1007 O GLY H 69 17.441 38.771 63.857 1.00 19.96 O +ATOM 1008 H GLY H 69 13.755 38.943 61.680 1.00 0.00 H +ATOM 1009 HA2 GLY H 69 15.831 39.911 61.860 1.00 0.00 H +ATOM 1010 HA3 GLY H 69 15.486 40.408 63.525 1.00 0.00 H +ATOM 1011 N LYS H 70 15.951 37.218 63.187 1.00 20.83 N +ATOM 1012 CA LYS H 70 16.743 36.050 63.566 1.00 20.20 C +ATOM 1013 C LYS H 70 17.875 35.768 62.585 1.00 23.11 C +ATOM 1014 O LYS H 70 17.778 36.055 61.395 1.00 23.14 O +ATOM 1015 CB LYS H 70 15.855 34.807 63.709 1.00 19.49 C +ATOM 1016 CG LYS H 70 14.935 34.909 64.929 1.00 19.05 C +ATOM 1017 CD LYS H 70 14.372 33.543 65.345 1.00 21.82 C +ATOM 1018 CE LYS H 70 15.423 32.503 65.772 1.00 24.37 C +ATOM 1019 NZ LYS H 70 16.416 33.052 66.728 1.00 25.51 N +ATOM 1020 H LYS H 70 15.086 37.068 62.694 1.00 0.00 H +ATOM 1021 HA LYS H 70 17.214 36.260 64.527 1.00 0.00 H +ATOM 1022 HB2 LYS H 70 15.254 34.669 62.810 1.00 0.00 H +ATOM 1023 HB3 LYS H 70 16.505 33.939 63.820 1.00 0.00 H +ATOM 1024 HG2 LYS H 70 15.488 35.333 65.766 1.00 0.00 H +ATOM 1025 HG3 LYS H 70 14.107 35.582 64.700 1.00 0.00 H +ATOM 1026 HD2 LYS H 70 13.703 33.704 66.183 1.00 0.00 H +ATOM 1027 HD3 LYS H 70 13.783 33.133 64.524 1.00 0.00 H +ATOM 1028 HE2 LYS H 70 14.907 31.651 66.222 1.00 0.00 H +ATOM 1029 HE3 LYS H 70 15.945 32.134 64.885 1.00 0.00 H +ATOM 1030 HZ1 LYS H 70 16.940 32.322 67.199 1.00 0.00 H +ATOM 1031 HZ2 LYS H 70 17.099 33.645 66.252 1.00 0.00 H +ATOM 1032 HZ3 LYS H 70 15.986 33.619 67.457 1.00 0.00 H +ATOM 1033 N HIS H 71 18.900 35.099 63.098 1.00 22.01 N +ATOM 1034 CA HIS H 71 20.025 34.569 62.333 1.00 22.55 C +ATOM 1035 C HIS H 71 20.253 33.102 62.684 1.00 24.91 C +ATOM 1036 O HIS H 71 20.145 32.224 61.828 1.00 26.53 O +ATOM 1037 CB HIS H 71 21.259 35.439 62.603 1.00 20.03 C +ATOM 1038 CG HIS H 71 22.433 35.014 61.775 1.00 20.01 C +ATOM 1039 ND1 HIS H 71 22.442 35.057 60.390 1.00 21.30 N +ATOM 1040 CD2 HIS H 71 23.621 34.508 62.221 1.00 21.84 C +ATOM 1041 CE1 HIS H 71 23.636 34.585 60.020 1.00 22.02 C +ATOM 1042 NE2 HIS H 71 24.369 34.247 61.093 1.00 21.80 N +ATOM 1043 H HIS H 71 18.864 34.910 64.097 1.00 0.00 H +ATOM 1044 HA HIS H 71 19.808 34.616 61.262 1.00 0.00 H +ATOM 1045 HB2 HIS H 71 21.025 36.474 62.351 1.00 0.00 H +ATOM 1046 HB3 HIS H 71 21.528 35.399 63.658 1.00 0.00 H +ATOM 1047 HD2 HIS H 71 23.899 34.337 63.249 1.00 0.00 H +ATOM 1048 HE1 HIS H 71 23.927 34.427 58.998 1.00 0.00 H +ATOM 1049 HE2 HIS H 71 25.285 33.822 61.040 1.00 0.00 H +ATOM 1050 N SER H 72 20.479 32.818 63.967 1.00 26.33 N +ATOM 1051 CA SER H 72 20.501 31.455 64.497 1.00 26.72 C +ATOM 1052 C SER H 72 19.112 30.818 64.439 1.00 25.97 C +ATOM 1053 O SER H 72 18.114 31.462 64.769 1.00 26.85 O +ATOM 1054 CB SER H 72 21.006 31.462 65.936 1.00 27.29 C +ATOM 1055 OG SER H 72 20.977 30.152 66.477 1.00 30.66 O +ATOM 1056 H SER H 72 20.478 33.592 64.630 1.00 0.00 H +ATOM 1057 HA SER H 72 21.187 30.862 63.896 1.00 0.00 H +ATOM 1058 HB2 SER H 72 22.027 31.845 65.954 1.00 0.00 H +ATOM 1059 HB3 SER H 72 20.369 32.115 66.534 1.00 0.00 H +ATOM 1060 HG SER H 72 21.769 30.002 67.000 1.00 0.00 H +ATOM 1061 N ARG H 73 19.039 29.536 64.063 1.00 26.42 N +ATOM 1062 CA ARG H 73 17.780 28.774 64.052 1.00 26.99 C +ATOM 1063 C ARG H 73 17.222 28.581 65.464 1.00 28.37 C +ATOM 1064 O ARG H 73 16.058 28.880 65.708 1.00 28.90 O +ATOM 1065 CB ARG H 73 17.989 27.421 63.349 1.00 26.09 C +ATOM 1066 CG ARG H 73 16.686 26.601 63.284 1.00 27.93 C +ATOM 1067 CD ARG H 73 16.846 25.299 62.490 1.00 29.51 C +ATOM 1068 NE ARG H 73 17.885 24.431 63.068 1.00 33.86 N +ATOM 1069 CZ ARG H 73 17.738 23.406 63.886 1.00 32.61 C +ATOM 1070 NH1 ARG H 73 16.593 23.063 64.400 1.00 32.62 N +ATOM 1071 NH2 ARG H 73 18.765 22.670 64.191 1.00 31.59 N +ATOM 1072 H ARG H 73 19.911 29.067 63.831 1.00 0.00 H +ATOM 1073 HA ARG H 73 17.036 29.346 63.495 1.00 0.00 H +ATOM 1074 HB2 ARG H 73 18.354 27.591 62.337 1.00 0.00 H +ATOM 1075 HB3 ARG H 73 18.751 26.853 63.886 1.00 0.00 H +ATOM 1076 HG2 ARG H 73 16.362 26.345 64.293 1.00 0.00 H +ATOM 1077 HG3 ARG H 73 15.907 27.202 62.814 1.00 0.00 H +ATOM 1078 HD2 ARG H 73 15.888 24.779 62.449 1.00 0.00 H +ATOM 1079 HD3 ARG H 73 17.132 25.538 61.465 1.00 0.00 H +ATOM 1080 HE ARG H 73 18.827 24.595 62.727 1.00 0.00 H +ATOM 1081 HH11 ARG H 73 15.777 23.616 64.227 1.00 0.00 H +ATOM 1082 HH12 ARG H 73 16.522 22.191 64.905 1.00 0.00 H +ATOM 1083 HH21 ARG H 73 19.664 22.871 63.792 1.00 0.00 H +ATOM 1084 HH22 ARG H 73 18.602 21.794 64.668 1.00 0.00 H +ATOM 1085 N THR H 74 18.034 28.037 66.371 1.00 31.17 N +ATOM 1086 CA THR H 74 17.572 27.523 67.673 1.00 30.90 C +ATOM 1087 C THR H 74 17.720 28.509 68.827 1.00 31.92 C +ATOM 1088 O THR H 74 16.864 28.521 69.705 1.00 31.06 O +ATOM 1089 CB THR H 74 18.296 26.220 68.031 1.00 30.48 C +ATOM 1090 OG1 THR H 74 19.692 26.405 67.980 1.00 28.84 O +ATOM 1091 CG2 THR H 74 17.934 25.091 67.067 1.00 31.86 C +ATOM 1092 H THR H 74 18.988 27.841 66.108 1.00 0.00 H +ATOM 1093 HA THR H 74 16.514 27.288 67.608 1.00 0.00 H +ATOM 1094 HB THR H 74 18.020 25.927 69.042 1.00 0.00 H +ATOM 1095 HG1 THR H 74 20.063 25.730 68.561 1.00 0.00 H +ATOM 1096 HG21 THR H 74 18.400 24.165 67.407 1.00 0.00 H +ATOM 1097 HG22 THR H 74 16.853 24.947 67.061 1.00 0.00 H +ATOM 1098 HG23 THR H 74 18.282 25.322 66.062 1.00 0.00 H +ATOM 1099 N ARG H 75 18.770 29.339 68.826 1.00 30.70 N +ATOM 1100 CA ARG H 75 19.087 30.298 69.901 1.00 30.31 C +ATOM 1101 C ARG H 75 18.018 31.392 70.018 1.00 32.23 C +ATOM 1102 O ARG H 75 17.547 31.897 68.993 1.00 33.22 O +ATOM 1103 CB ARG H 75 20.478 30.884 69.610 1.00 28.55 C +ATOM 1104 CG ARG H 75 21.018 31.948 70.586 1.00 29.51 C +ATOM 1105 CD ARG H 75 21.591 33.145 69.814 1.00 32.31 C +ATOM 1106 NE ARG H 75 22.918 32.902 69.218 1.00 28.19 N +ATOM 1107 CZ ARG H 75 23.512 33.633 68.284 1.00 27.06 C +ATOM 1108 NH1 ARG H 75 22.924 34.563 67.585 1.00 22.96 N +ATOM 1109 NH2 ARG H 75 24.770 33.430 68.010 1.00 22.76 N +ATOM 1110 H ARG H 75 19.405 29.271 68.043 1.00 0.00 H +ATOM 1111 HA ARG H 75 19.119 29.768 70.858 1.00 0.00 H +ATOM 1112 HB2 ARG H 75 21.201 30.069 69.560 1.00 0.00 H +ATOM 1113 HB3 ARG H 75 20.412 31.331 68.624 1.00 0.00 H +ATOM 1114 HG2 ARG H 75 20.224 32.321 71.227 1.00 0.00 H +ATOM 1115 HG3 ARG H 75 21.778 31.512 71.235 1.00 0.00 H +ATOM 1116 HD2 ARG H 75 20.892 33.359 69.021 1.00 0.00 H +ATOM 1117 HD3 ARG H 75 21.646 34.002 70.489 1.00 0.00 H +ATOM 1118 HE ARG H 75 23.467 32.188 69.666 1.00 0.00 H +ATOM 1119 HH11 ARG H 75 21.910 34.586 67.497 1.00 0.00 H +ATOM 1120 HH12 ARG H 75 23.409 35.067 66.870 1.00 0.00 H +ATOM 1121 HH21 ARG H 75 25.292 32.740 68.518 1.00 0.00 H +ATOM 1122 HH22 ARG H 75 25.220 33.983 67.305 1.00 0.00 H +ATOM 1123 N TYR H 76 17.697 31.817 71.238 1.00 32.30 N +ATOM 1124 CA TYR H 76 16.957 33.049 71.502 1.00 32.63 C +ATOM 1125 C TYR H 76 17.894 34.269 71.442 1.00 33.76 C +ATOM 1126 O TYR H 76 18.789 34.486 72.260 1.00 32.91 O +ATOM 1127 CB TYR H 76 16.198 32.958 72.830 1.00 32.73 C +ATOM 1128 CG TYR H 76 15.504 34.260 73.182 1.00 32.41 C +ATOM 1129 CD1 TYR H 76 14.532 34.802 72.317 1.00 33.41 C +ATOM 1130 CD2 TYR H 76 15.885 34.964 74.340 1.00 34.36 C +ATOM 1131 CE1 TYR H 76 13.965 36.060 72.592 1.00 34.47 C +ATOM 1132 CE2 TYR H 76 15.304 36.214 74.631 1.00 34.42 C +ATOM 1133 CZ TYR H 76 14.351 36.766 73.748 1.00 35.98 C +ATOM 1134 OH TYR H 76 13.796 37.978 74.012 1.00 36.53 O +ATOM 1135 H TYR H 76 18.171 31.378 72.030 1.00 0.00 H +ATOM 1136 HA TYR H 76 16.211 33.174 70.720 1.00 0.00 H +ATOM 1137 HB2 TYR H 76 15.455 32.161 72.770 1.00 0.00 H +ATOM 1138 HB3 TYR H 76 16.899 32.696 73.624 1.00 0.00 H +ATOM 1139 HD1 TYR H 76 14.231 34.259 71.433 1.00 0.00 H +ATOM 1140 HD2 TYR H 76 16.615 34.521 75.009 1.00 0.00 H +ATOM 1141 HE1 TYR H 76 13.232 36.490 71.928 1.00 0.00 H +ATOM 1142 HE2 TYR H 76 15.581 36.737 75.531 1.00 0.00 H +ATOM 1143 HH TYR H 76 13.854 38.200 74.941 1.00 0.00 H +ATOM 1144 N GLU H 77 17.722 35.092 70.413 1.00 30.52 N +ATOM 1145 CA GLU H 77 18.636 36.181 70.061 1.00 27.72 C +ATOM 1146 C GLU H 77 18.322 37.463 70.844 1.00 28.79 C +ATOM 1147 O GLU H 77 17.904 38.477 70.290 1.00 25.77 O +ATOM 1148 CB GLU H 77 18.682 36.318 68.529 1.00 23.42 C +ATOM 1149 CG GLU H 77 19.449 35.103 68.017 1.00 20.82 C +ATOM 1150 CD GLU H 77 19.508 34.911 66.513 1.00 20.55 C +ATOM 1151 OE1 GLU H 77 18.454 34.705 65.879 1.00 20.30 O +ATOM 1152 OE2 GLU H 77 20.653 34.800 66.021 1.00 19.26 O +ATOM 1153 H GLU H 77 16.941 34.904 69.784 1.00 0.00 H +ATOM 1154 HA GLU H 77 19.639 35.897 70.383 1.00 0.00 H +ATOM 1155 HB2 GLU H 77 17.679 36.346 68.110 1.00 0.00 H +ATOM 1156 HB3 GLU H 77 19.231 37.211 68.244 1.00 0.00 H +ATOM 1157 HG2 GLU H 77 20.466 35.232 68.385 1.00 0.00 H +ATOM 1158 HG3 GLU H 77 19.028 34.189 68.435 1.00 0.00 H +ATOM 1159 N ARG H 77A 18.557 37.392 72.161 1.00 29.55 N +ATOM 1160 CA ARG H 77A 18.032 38.255 73.238 1.00 32.01 C +ATOM 1161 C ARG H 77A 17.774 39.741 72.952 1.00 33.35 C +ATOM 1162 O ARG H 77A 16.703 40.230 73.293 1.00 40.82 O +ATOM 1163 CB ARG H 77A 18.925 38.036 74.473 1.00 30.57 C +ATOM 1164 CG ARG H 77A 18.519 38.866 75.705 1.00 31.77 C +ATOM 1165 CD ARG H 77A 18.835 38.151 77.028 1.00 30.30 C +ATOM 1166 NE ARG H 77A 20.224 37.655 77.112 1.00 29.05 N +ATOM 1167 CZ ARG H 77A 21.281 38.281 77.596 1.00 27.77 C +ATOM 1168 NH1 ARG H 77A 21.229 39.513 78.023 1.00 24.62 N +ATOM 1169 NH2 ARG H 77A 22.427 37.665 77.659 1.00 26.21 N +ATOM 1170 H ARG H 77A 18.857 36.465 72.462 1.00 0.00 H +ATOM 1171 HA ARG H 77A 17.043 37.862 73.481 1.00 0.00 H +ATOM 1172 HB2 ARG H 77A 18.866 36.975 74.727 1.00 0.00 H +ATOM 1173 HB3 ARG H 77A 19.962 38.265 74.222 1.00 0.00 H +ATOM 1174 HG2 ARG H 77A 19.035 39.826 75.675 1.00 0.00 H +ATOM 1175 HG3 ARG H 77A 17.444 39.050 75.684 1.00 0.00 H +ATOM 1176 HD2 ARG H 77A 18.611 38.817 77.863 1.00 0.00 H +ATOM 1177 HD3 ARG H 77A 18.163 37.294 77.115 1.00 0.00 H +ATOM 1178 HE ARG H 77A 20.355 36.693 76.834 1.00 0.00 H +ATOM 1179 HH11 ARG H 77A 20.353 40.001 77.974 1.00 0.00 H +ATOM 1180 HH12 ARG H 77A 22.045 39.969 78.383 1.00 0.00 H +ATOM 1181 HH21 ARG H 77A 22.486 36.697 77.386 1.00 0.00 H +ATOM 1182 HH22 ARG H 77A 23.226 38.118 78.058 1.00 0.00 H +ATOM 1183 N ASN H 78 18.725 40.500 72.407 1.00 29.13 N +ATOM 1184 CA ASN H 78 18.519 41.933 72.109 1.00 29.66 C +ATOM 1185 C ASN H 78 18.423 42.244 70.608 1.00 29.83 C +ATOM 1186 O ASN H 78 18.357 43.408 70.221 1.00 28.85 O +ATOM 1187 CB ASN H 78 19.560 42.788 72.854 1.00 30.40 C +ATOM 1188 CG ASN H 78 19.478 42.704 74.372 1.00 31.32 C +ATOM 1189 OD1 ASN H 78 20.476 42.743 75.065 1.00 36.67 O +ATOM 1190 ND2 ASN H 78 18.311 42.542 74.957 1.00 29.46 N +ATOM 1191 H ASN H 78 19.585 40.053 72.130 1.00 0.00 H +ATOM 1192 HA ASN H 78 17.541 42.239 72.478 1.00 0.00 H +ATOM 1193 HB2 ASN H 78 20.563 42.498 72.542 1.00 0.00 H +ATOM 1194 HB3 ASN H 78 19.414 43.834 72.588 1.00 0.00 H +ATOM 1195 HD21 ASN H 78 17.472 42.397 74.421 1.00 0.00 H +ATOM 1196 HD22 ASN H 78 18.306 42.573 75.959 1.00 0.00 H +ATOM 1197 N ILE H 79 18.371 41.209 69.775 1.00 27.51 N +ATOM 1198 CA ILE H 79 18.384 41.293 68.317 1.00 24.35 C +ATOM 1199 C ILE H 79 16.983 40.976 67.791 1.00 25.51 C +ATOM 1200 O ILE H 79 16.293 41.880 67.309 1.00 23.59 O +ATOM 1201 CB ILE H 79 19.486 40.364 67.760 1.00 23.50 C +ATOM 1202 CG1 ILE H 79 20.882 40.792 68.275 1.00 25.19 C +ATOM 1203 CG2 ILE H 79 19.468 40.315 66.225 1.00 23.94 C +ATOM 1204 CD1 ILE H 79 21.986 39.766 67.996 1.00 25.56 C +ATOM 1205 H ILE H 79 18.304 40.277 70.171 1.00 0.00 H +ATOM 1206 HA ILE H 79 18.622 42.311 68.004 1.00 0.00 H +ATOM 1207 HB ILE H 79 19.289 39.361 68.126 1.00 0.00 H +ATOM 1208 HG12 ILE H 79 21.159 41.747 67.825 1.00 0.00 H +ATOM 1209 HG13 ILE H 79 20.855 40.930 69.355 1.00 0.00 H +ATOM 1210 HG21 ILE H 79 20.179 39.577 65.854 1.00 0.00 H +ATOM 1211 HG22 ILE H 79 18.487 40.024 65.855 1.00 0.00 H +ATOM 1212 HG23 ILE H 79 19.727 41.289 65.813 1.00 0.00 H +ATOM 1213 HD11 ILE H 79 22.904 40.082 68.492 1.00 0.00 H +ATOM 1214 HD12 ILE H 79 21.692 38.789 68.382 1.00 0.00 H +ATOM 1215 HD13 ILE H 79 22.180 39.694 66.926 1.00 0.00 H +ATOM 1216 N GLU H 80 16.522 39.734 67.971 1.00 24.28 N +ATOM 1217 CA GLU H 80 15.223 39.309 67.453 1.00 24.67 C +ATOM 1218 C GLU H 80 14.057 40.011 68.168 1.00 26.36 C +ATOM 1219 O GLU H 80 14.185 40.566 69.269 1.00 28.43 O +ATOM 1220 CB GLU H 80 15.080 37.771 67.417 1.00 24.36 C +ATOM 1221 CG GLU H 80 14.860 37.065 68.765 1.00 23.96 C +ATOM 1222 CD GLU H 80 14.566 35.568 68.572 1.00 22.56 C +ATOM 1223 OE1 GLU H 80 13.422 35.191 68.250 1.00 24.12 O +ATOM 1224 OE2 GLU H 80 15.470 34.715 68.729 1.00 20.86 O +ATOM 1225 H GLU H 80 17.070 39.073 68.509 1.00 0.00 H +ATOM 1226 HA GLU H 80 15.193 39.639 66.414 1.00 0.00 H +ATOM 1227 HB2 GLU H 80 14.227 37.536 66.779 1.00 0.00 H +ATOM 1228 HB3 GLU H 80 15.964 37.354 66.935 1.00 0.00 H +ATOM 1229 HG2 GLU H 80 15.741 37.196 69.392 1.00 0.00 H +ATOM 1230 HG3 GLU H 80 14.012 37.525 69.277 1.00 0.00 H +ATOM 1231 N LYS H 81 12.902 40.019 67.505 1.00 25.84 N +ATOM 1232 CA LYS H 81 11.619 40.431 68.074 1.00 28.43 C +ATOM 1233 C LYS H 81 10.606 39.344 67.807 1.00 30.21 C +ATOM 1234 O LYS H 81 10.511 38.844 66.690 1.00 29.91 O +ATOM 1235 CB LYS H 81 11.143 41.779 67.502 1.00 29.78 C +ATOM 1236 CG LYS H 81 12.055 42.956 67.874 1.00 37.24 C +ATOM 1237 CD LYS H 81 12.059 43.272 69.382 1.00 40.15 C +ATOM 1238 CE LYS H 81 13.281 44.108 69.779 1.00 45.07 C +ATOM 1239 NZ LYS H 81 14.544 43.352 69.543 1.00 47.11 N +ATOM 1240 H LYS H 81 12.894 39.597 66.577 1.00 0.00 H +ATOM 1241 HA LYS H 81 11.718 40.495 69.155 1.00 0.00 H +ATOM 1242 HB2 LYS H 81 11.098 41.702 66.413 1.00 0.00 H +ATOM 1243 HB3 LYS H 81 10.134 41.988 67.862 1.00 0.00 H +ATOM 1244 HG2 LYS H 81 13.061 42.726 67.527 1.00 0.00 H +ATOM 1245 HG3 LYS H 81 11.722 43.844 67.336 1.00 0.00 H +ATOM 1246 HD2 LYS H 81 11.147 43.817 69.631 1.00 0.00 H +ATOM 1247 HD3 LYS H 81 12.074 42.362 69.977 1.00 0.00 H +ATOM 1248 HE2 LYS H 81 13.281 45.041 69.209 1.00 0.00 H +ATOM 1249 HE3 LYS H 81 13.191 44.354 70.841 1.00 0.00 H +ATOM 1250 HZ1 LYS H 81 15.356 43.790 69.955 1.00 0.00 H +ATOM 1251 HZ2 LYS H 81 14.465 42.391 69.884 1.00 0.00 H +ATOM 1252 HZ3 LYS H 81 14.730 43.221 68.552 1.00 0.00 H +ATOM 1253 N ILE H 82 9.863 38.993 68.844 1.00 29.55 N +ATOM 1254 CA ILE H 82 8.839 37.967 68.774 1.00 28.17 C +ATOM 1255 C ILE H 82 7.486 38.659 68.909 1.00 29.03 C +ATOM 1256 O ILE H 82 7.296 39.498 69.790 1.00 31.10 O +ATOM 1257 CB ILE H 82 9.111 36.858 69.804 1.00 28.47 C +ATOM 1258 CG1 ILE H 82 10.545 36.293 69.642 1.00 26.95 C +ATOM 1259 CG2 ILE H 82 8.029 35.774 69.657 1.00 26.63 C +ATOM 1260 CD1 ILE H 82 10.926 35.146 70.585 1.00 27.23 C +ATOM 1261 H ILE H 82 9.965 39.482 69.718 1.00 0.00 H +ATOM 1262 HA ILE H 82 8.877 37.497 67.795 1.00 0.00 H +ATOM 1263 HB ILE H 82 9.050 37.307 70.788 1.00 0.00 H +ATOM 1264 HG12 ILE H 82 10.690 35.970 68.614 1.00 0.00 H +ATOM 1265 HG13 ILE H 82 11.266 37.090 69.828 1.00 0.00 H +ATOM 1266 HG21 ILE H 82 8.183 34.984 70.387 1.00 0.00 H +ATOM 1267 HG22 ILE H 82 7.041 36.195 69.836 1.00 0.00 H +ATOM 1268 HG23 ILE H 82 8.051 35.352 68.654 1.00 0.00 H +ATOM 1269 HD11 ILE H 82 11.947 34.832 70.376 1.00 0.00 H +ATOM 1270 HD12 ILE H 82 10.890 35.499 71.611 1.00 0.00 H +ATOM 1271 HD13 ILE H 82 10.274 34.284 70.446 1.00 0.00 H +ATOM 1272 N SER H 83 6.575 38.337 68.000 1.00 27.25 N +ATOM 1273 CA SER H 83 5.267 38.965 67.871 1.00 29.48 C +ATOM 1274 C SER H 83 4.172 37.914 67.907 1.00 29.70 C +ATOM 1275 O SER H 83 4.251 36.878 67.247 1.00 28.56 O +ATOM 1276 CB SER H 83 5.167 39.764 66.570 1.00 31.76 C +ATOM 1277 OG SER H 83 6.051 40.867 66.598 1.00 37.28 O +ATOM 1278 H SER H 83 6.824 37.632 67.314 1.00 0.00 H +ATOM 1279 HA SER H 83 5.113 39.656 68.699 1.00 0.00 H +ATOM 1280 HB2 SER H 83 5.412 39.115 65.727 1.00 0.00 H +ATOM 1281 HB3 SER H 83 4.146 40.129 66.449 1.00 0.00 H +ATOM 1282 HG SER H 83 6.058 41.281 65.731 1.00 0.00 H +ATOM 1283 N MET H 84 3.116 38.230 68.647 1.00 32.07 N +ATOM 1284 CA MET H 84 1.841 37.535 68.555 1.00 32.60 C +ATOM 1285 C MET H 84 1.076 37.983 67.309 1.00 31.41 C +ATOM 1286 O MET H 84 1.256 39.102 66.815 1.00 30.47 O +ATOM 1287 CB MET H 84 1.010 37.822 69.807 1.00 34.52 C +ATOM 1288 CG MET H 84 1.655 37.328 71.101 1.00 41.30 C +ATOM 1289 SD MET H 84 0.606 37.681 72.533 1.00 46.50 S +ATOM 1290 CE MET H 84 1.311 36.479 73.699 1.00 47.35 C +ATOM 1291 H MET H 84 3.157 39.073 69.194 1.00 0.00 H +ATOM 1292 HA MET H 84 2.014 36.460 68.485 1.00 0.00 H +ATOM 1293 HB2 MET H 84 0.857 38.899 69.890 1.00 0.00 H +ATOM 1294 HB3 MET H 84 0.039 37.335 69.706 1.00 0.00 H +ATOM 1295 HG2 MET H 84 1.803 36.249 71.029 1.00 0.00 H +ATOM 1296 HG3 MET H 84 2.628 37.800 71.250 1.00 0.00 H +ATOM 1297 HE1 MET H 84 0.765 36.509 74.642 1.00 0.00 H +ATOM 1298 HE2 MET H 84 1.246 35.468 73.293 1.00 0.00 H +ATOM 1299 HE3 MET H 84 2.358 36.715 73.891 1.00 0.00 H +ATOM 1300 N LEU H 85 0.166 37.133 66.851 1.00 31.18 N +ATOM 1301 CA LEU H 85 -0.742 37.429 65.752 1.00 31.81 C +ATOM 1302 C LEU H 85 -2.055 38.050 66.256 1.00 32.42 C +ATOM 1303 O LEU H 85 -2.509 37.802 67.382 1.00 34.71 O +ATOM 1304 CB LEU H 85 -0.957 36.145 64.946 1.00 31.15 C +ATOM 1305 CG LEU H 85 0.352 35.541 64.399 1.00 31.64 C +ATOM 1306 CD1 LEU H 85 0.003 34.225 63.732 1.00 34.93 C +ATOM 1307 CD2 LEU H 85 1.042 36.480 63.405 1.00 32.78 C +ATOM 1308 H LEU H 85 0.069 36.233 67.303 1.00 0.00 H +ATOM 1309 HA LEU H 85 -0.279 38.161 65.089 1.00 0.00 H +ATOM 1310 HB2 LEU H 85 -1.437 35.410 65.593 1.00 0.00 H +ATOM 1311 HB3 LEU H 85 -1.633 36.357 64.115 1.00 0.00 H +ATOM 1312 HG LEU H 85 1.046 35.320 65.210 1.00 0.00 H +ATOM 1313 HD11 LEU H 85 0.904 33.757 63.338 1.00 0.00 H +ATOM 1314 HD12 LEU H 85 -0.443 33.560 64.470 1.00 0.00 H +ATOM 1315 HD13 LEU H 85 -0.730 34.402 62.948 1.00 0.00 H +ATOM 1316 HD21 LEU H 85 1.782 35.932 62.825 1.00 0.00 H +ATOM 1317 HD22 LEU H 85 0.307 36.916 62.732 1.00 0.00 H +ATOM 1318 HD23 LEU H 85 1.544 37.279 63.948 1.00 0.00 H +ATOM 1319 N GLU H 86 -2.640 38.911 65.429 1.00 34.34 N +ATOM 1320 CA GLU H 86 -4.004 39.417 65.596 1.00 36.25 C +ATOM 1321 C GLU H 86 -4.991 38.582 64.793 1.00 36.37 C +ATOM 1322 O GLU H 86 -5.961 38.096 65.373 1.00 37.49 O +ATOM 1323 CB GLU H 86 -4.064 40.897 65.211 1.00 37.21 C +ATOM 1324 CG GLU H 86 -5.421 41.523 65.556 1.00 44.84 C +ATOM 1325 CD GLU H 86 -5.312 43.053 65.554 1.00 50.35 C +ATOM 1326 OE1 GLU H 86 -4.652 43.575 66.481 1.00 55.75 O +ATOM 1327 OE2 GLU H 86 -5.792 43.712 64.602 1.00 52.50 O +ATOM 1328 H GLU H 86 -2.183 39.105 64.541 1.00 0.00 H +ATOM 1329 HA GLU H 86 -4.304 39.331 66.637 1.00 0.00 H +ATOM 1330 HB2 GLU H 86 -3.287 41.412 65.769 1.00 0.00 H +ATOM 1331 HB3 GLU H 86 -3.856 41.022 64.148 1.00 0.00 H +ATOM 1332 HG2 GLU H 86 -6.177 41.181 64.849 1.00 0.00 H +ATOM 1333 HG3 GLU H 86 -5.716 41.188 66.555 1.00 0.00 H +ATOM 1334 N LYS H 87 -4.683 38.354 63.512 1.00 34.53 N +ATOM 1335 CA LYS H 87 -5.522 37.607 62.581 1.00 33.48 C +ATOM 1336 C LYS H 87 -4.704 37.044 61.423 1.00 32.33 C +ATOM 1337 O LYS H 87 -3.647 37.554 61.040 1.00 31.37 O +ATOM 1338 CB LYS H 87 -6.656 38.516 62.110 1.00 35.69 C +ATOM 1339 CG LYS H 87 -8.076 38.085 62.432 1.00 43.61 C +ATOM 1340 CD LYS H 87 -8.459 37.043 61.398 1.00 50.14 C +ATOM 1341 CE LYS H 87 -9.831 36.479 61.698 1.00 54.36 C +ATOM 1342 NZ LYS H 87 -9.867 35.122 61.119 1.00 59.55 N +ATOM 1343 H LYS H 87 -3.900 38.845 63.099 1.00 0.00 H +ATOM 1344 HA LYS H 87 -5.988 36.783 63.101 1.00 0.00 H +ATOM 1345 HB2 LYS H 87 -6.507 39.474 62.585 1.00 0.00 H +ATOM 1346 HB3 LYS H 87 -6.613 38.618 61.030 1.00 0.00 H +ATOM 1347 HG2 LYS H 87 -8.127 37.676 63.441 1.00 0.00 H +ATOM 1348 HG3 LYS H 87 -8.758 38.931 62.343 1.00 0.00 H +ATOM 1349 HD2 LYS H 87 -8.450 37.487 60.402 1.00 0.00 H +ATOM 1350 HD3 LYS H 87 -7.726 36.242 61.431 1.00 0.00 H +ATOM 1351 HE2 LYS H 87 -9.962 36.430 62.786 1.00 0.00 H +ATOM 1352 HE3 LYS H 87 -10.595 37.141 61.275 1.00 0.00 H +ATOM 1353 HZ1 LYS H 87 -10.766 34.686 61.247 1.00 0.00 H +ATOM 1354 HZ2 LYS H 87 -9.599 35.155 60.144 1.00 0.00 H +ATOM 1355 HZ3 LYS H 87 -9.152 34.568 61.594 1.00 0.00 H +ATOM 1356 N ILE H 88 -5.196 35.919 60.911 1.00 32.33 N +ATOM 1357 CA ILE H 88 -4.712 35.239 59.716 1.00 30.41 C +ATOM 1358 C ILE H 88 -5.760 35.373 58.609 1.00 29.95 C +ATOM 1359 O ILE H 88 -6.953 35.105 58.798 1.00 28.97 O +ATOM 1360 CB ILE H 88 -4.390 33.765 60.048 1.00 30.98 C +ATOM 1361 CG1 ILE H 88 -3.133 33.676 60.939 1.00 29.95 C +ATOM 1362 CG2 ILE H 88 -4.186 32.919 58.778 1.00 30.27 C +ATOM 1363 CD1 ILE H 88 -2.983 32.319 61.632 1.00 32.10 C +ATOM 1364 H ILE H 88 -5.968 35.485 61.412 1.00 0.00 H +ATOM 1365 HA ILE H 88 -3.796 35.715 59.361 1.00 0.00 H +ATOM 1366 HB ILE H 88 -5.238 33.345 60.593 1.00 0.00 H +ATOM 1367 HG12 ILE H 88 -2.245 33.879 60.340 1.00 0.00 H +ATOM 1368 HG13 ILE H 88 -3.179 34.434 61.717 1.00 0.00 H +ATOM 1369 HG21 ILE H 88 -3.988 31.882 59.048 1.00 0.00 H +ATOM 1370 HG22 ILE H 88 -5.095 32.914 58.181 1.00 0.00 H +ATOM 1371 HG23 ILE H 88 -3.358 33.320 58.191 1.00 0.00 H +ATOM 1372 HD11 ILE H 88 -2.183 32.391 62.362 1.00 0.00 H +ATOM 1373 HD12 ILE H 88 -3.905 32.059 62.151 1.00 0.00 H +ATOM 1374 HD13 ILE H 88 -2.739 31.536 60.916 1.00 0.00 H +ATOM 1375 N TYR H 89 -5.285 35.712 57.413 1.00 28.24 N +ATOM 1376 CA TYR H 89 -6.059 35.695 56.180 1.00 29.25 C +ATOM 1377 C TYR H 89 -5.446 34.729 55.182 1.00 28.16 C +ATOM 1378 O TYR H 89 -4.340 34.930 54.692 1.00 30.83 O +ATOM 1379 CB TYR H 89 -6.158 37.095 55.585 1.00 31.89 C +ATOM 1380 CG TYR H 89 -6.875 38.087 56.459 1.00 37.09 C +ATOM 1381 CD1 TYR H 89 -8.159 37.806 56.965 1.00 36.41 C +ATOM 1382 CD2 TYR H 89 -6.306 39.337 56.692 1.00 37.46 C +ATOM 1383 CE1 TYR H 89 -8.815 38.732 57.799 1.00 39.91 C +ATOM 1384 CE2 TYR H 89 -7.021 40.293 57.422 1.00 40.67 C +ATOM 1385 CZ TYR H 89 -8.199 39.955 58.099 1.00 41.00 C +ATOM 1386 OH TYR H 89 -8.765 40.832 58.959 1.00 44.34 O +ATOM 1387 H TYR H 89 -4.301 35.958 57.354 1.00 0.00 H +ATOM 1388 HA TYR H 89 -7.069 35.355 56.392 1.00 0.00 H +ATOM 1389 HB2 TYR H 89 -5.151 37.455 55.380 1.00 0.00 H +ATOM 1390 HB3 TYR H 89 -6.703 37.041 54.644 1.00 0.00 H +ATOM 1391 HD1 TYR H 89 -8.627 36.862 56.745 1.00 0.00 H +ATOM 1392 HD2 TYR H 89 -5.329 39.573 56.299 1.00 0.00 H +ATOM 1393 HE1 TYR H 89 -9.769 38.511 58.252 1.00 0.00 H +ATOM 1394 HE2 TYR H 89 -6.664 41.304 57.479 1.00 0.00 H +ATOM 1395 HH TYR H 89 -8.107 41.179 59.577 1.00 0.00 H +ATOM 1396 N ILE H 90 -6.194 33.689 54.837 1.00 26.26 N +ATOM 1397 CA ILE H 90 -5.835 32.747 53.777 1.00 24.50 C +ATOM 1398 C ILE H 90 -6.588 33.129 52.505 1.00 23.83 C +ATOM 1399 O ILE H 90 -7.750 33.544 52.562 1.00 23.11 O +ATOM 1400 CB ILE H 90 -6.095 31.303 54.253 1.00 23.63 C +ATOM 1401 CG1 ILE H 90 -5.121 30.998 55.417 1.00 23.86 C +ATOM 1402 CG2 ILE H 90 -5.955 30.288 53.105 1.00 21.23 C +ATOM 1403 CD1 ILE H 90 -5.368 29.664 56.115 1.00 23.50 C +ATOM 1404 H ILE H 90 -7.085 33.572 55.292 1.00 0.00 H +ATOM 1405 HA ILE H 90 -4.770 32.831 53.562 1.00 0.00 H +ATOM 1406 HB ILE H 90 -7.117 31.239 54.630 1.00 0.00 H +ATOM 1407 HG12 ILE H 90 -4.095 31.013 55.050 1.00 0.00 H +ATOM 1408 HG13 ILE H 90 -5.213 31.767 56.182 1.00 0.00 H +ATOM 1409 HG21 ILE H 90 -6.058 29.271 53.481 1.00 0.00 H +ATOM 1410 HG22 ILE H 90 -6.740 30.439 52.365 1.00 0.00 H +ATOM 1411 HG23 ILE H 90 -4.984 30.396 52.625 1.00 0.00 H +ATOM 1412 HD11 ILE H 90 -4.751 29.605 57.013 1.00 0.00 H +ATOM 1413 HD12 ILE H 90 -6.417 29.573 56.397 1.00 0.00 H +ATOM 1414 HD13 ILE H 90 -5.089 28.855 55.449 1.00 0.00 H +ATOM 1415 N HIS H 91 -5.953 32.986 51.339 1.00 23.47 N +ATOM 1416 CA HIS H 91 -6.625 33.298 50.079 1.00 24.29 C +ATOM 1417 C HIS H 91 -7.903 32.447 49.931 1.00 23.89 C +ATOM 1418 O HIS H 91 -7.814 31.219 49.926 1.00 22.95 O +ATOM 1419 CB HIS H 91 -5.665 33.105 48.897 1.00 23.58 C +ATOM 1420 CG HIS H 91 -6.183 33.675 47.596 1.00 24.30 C +ATOM 1421 ND1 HIS H 91 -7.214 33.175 46.837 1.00 23.98 N +ATOM 1422 CD2 HIS H 91 -5.808 34.860 47.023 1.00 24.98 C +ATOM 1423 CE1 HIS H 91 -7.482 34.056 45.861 1.00 24.23 C +ATOM 1424 NE2 HIS H 91 -6.641 35.095 45.916 1.00 25.79 N +ATOM 1425 H HIS H 91 -4.979 32.693 51.332 1.00 0.00 H +ATOM 1426 HA HIS H 91 -6.887 34.353 50.123 1.00 0.00 H +ATOM 1427 HB2 HIS H 91 -4.743 33.619 49.145 1.00 0.00 H +ATOM 1428 HB3 HIS H 91 -5.434 32.046 48.768 1.00 0.00 H +ATOM 1429 HD1 HIS H 91 -7.565 32.235 46.902 1.00 0.00 H +ATOM 1430 HD2 HIS H 91 -5.031 35.516 47.392 1.00 0.00 H +ATOM 1431 HE1 HIS H 91 -8.223 33.918 45.086 1.00 0.00 H +ATOM 1432 N PRO H 92 -9.096 33.033 49.695 1.00 25.46 N +ATOM 1433 CA PRO H 92 -10.379 32.303 49.682 1.00 26.31 C +ATOM 1434 C PRO H 92 -10.503 31.244 48.571 1.00 27.12 C +ATOM 1435 O PRO H 92 -11.495 30.533 48.475 1.00 28.20 O +ATOM 1436 CB PRO H 92 -11.448 33.393 49.518 1.00 26.67 C +ATOM 1437 CG PRO H 92 -10.703 34.525 48.811 1.00 27.69 C +ATOM 1438 CD PRO H 92 -9.322 34.447 49.452 1.00 25.83 C +ATOM 1439 HA PRO H 92 -10.522 31.800 50.640 1.00 0.00 H +ATOM 1440 HB2 PRO H 92 -11.770 33.733 50.504 1.00 0.00 H +ATOM 1441 HB3 PRO H 92 -12.311 33.056 48.943 1.00 0.00 H +ATOM 1442 HG2 PRO H 92 -11.176 35.492 48.984 1.00 0.00 H +ATOM 1443 HG3 PRO H 92 -10.630 34.313 47.743 1.00 0.00 H +ATOM 1444 HD2 PRO H 92 -9.320 34.980 50.405 1.00 0.00 H +ATOM 1445 HD3 PRO H 92 -8.574 34.867 48.780 1.00 0.00 H +ATOM 1446 N ARG H 93 -9.508 31.170 47.683 1.00 25.71 N +ATOM 1447 CA ARG H 93 -9.424 30.234 46.549 1.00 25.98 C +ATOM 1448 C ARG H 93 -8.119 29.431 46.527 1.00 24.59 C +ATOM 1449 O ARG H 93 -7.735 28.961 45.454 1.00 25.60 O +ATOM 1450 CB ARG H 93 -9.687 30.954 45.216 1.00 26.69 C +ATOM 1451 CG ARG H 93 -11.014 31.726 45.178 1.00 32.81 C +ATOM 1452 CD ARG H 93 -11.305 32.249 43.765 1.00 36.52 C +ATOM 1453 NE ARG H 93 -11.566 31.141 42.824 1.00 38.03 N +ATOM 1454 CZ ARG H 93 -11.530 31.187 41.505 1.00 41.01 C +ATOM 1455 NH1 ARG H 93 -11.244 32.283 40.857 1.00 40.97 N +ATOM 1456 NH2 ARG H 93 -11.793 30.122 40.803 1.00 41.24 N +ATOM 1457 H ARG H 93 -8.679 31.657 47.982 1.00 0.00 H +ATOM 1458 HA ARG H 93 -10.201 29.476 46.684 1.00 0.00 H +ATOM 1459 HB2 ARG H 93 -8.871 31.645 45.012 1.00 0.00 H +ATOM 1460 HB3 ARG H 93 -9.699 30.201 44.427 1.00 0.00 H +ATOM 1461 HG2 ARG H 93 -11.829 31.075 45.498 1.00 0.00 H +ATOM 1462 HG3 ARG H 93 -10.960 32.576 45.859 1.00 0.00 H +ATOM 1463 HD2 ARG H 93 -12.187 32.892 43.812 1.00 0.00 H +ATOM 1464 HD3 ARG H 93 -10.454 32.843 43.428 1.00 0.00 H +ATOM 1465 HE ARG H 93 -11.836 30.261 43.237 1.00 0.00 H +ATOM 1466 HH11 ARG H 93 -11.114 33.129 41.377 1.00 0.00 H +ATOM 1467 HH12 ARG H 93 -11.285 32.299 39.854 1.00 0.00 H +ATOM 1468 HH21 ARG H 93 -12.046 29.261 41.259 1.00 0.00 H +ATOM 1469 HH22 ARG H 93 -11.812 30.158 39.799 1.00 0.00 H +ATOM 1470 N TYR H 94 -7.430 29.367 47.664 1.00 22.36 N +ATOM 1471 CA TYR H 94 -6.309 28.464 47.910 1.00 20.25 C +ATOM 1472 C TYR H 94 -6.772 27.014 47.697 1.00 21.60 C +ATOM 1473 O TYR H 94 -7.755 26.580 48.299 1.00 22.42 O +ATOM 1474 CB TYR H 94 -5.818 28.710 49.343 1.00 20.74 C +ATOM 1475 CG TYR H 94 -5.000 27.599 49.961 1.00 17.95 C +ATOM 1476 CD1 TYR H 94 -3.872 27.075 49.297 1.00 16.11 C +ATOM 1477 CD2 TYR H 94 -5.369 27.105 51.226 1.00 16.19 C +ATOM 1478 CE1 TYR H 94 -3.116 26.054 49.903 1.00 17.07 C +ATOM 1479 CE2 TYR H 94 -4.605 26.099 51.834 1.00 13.77 C +ATOM 1480 CZ TYR H 94 -3.478 25.570 51.177 1.00 15.81 C +ATOM 1481 OH TYR H 94 -2.789 24.561 51.761 1.00 19.95 O +ATOM 1482 H TYR H 94 -7.825 29.790 48.496 1.00 0.00 H +ATOM 1483 HA TYR H 94 -5.492 28.685 47.226 1.00 0.00 H +ATOM 1484 HB2 TYR H 94 -5.230 29.628 49.365 1.00 0.00 H +ATOM 1485 HB3 TYR H 94 -6.689 28.866 49.981 1.00 0.00 H +ATOM 1486 HD1 TYR H 94 -3.563 27.470 48.338 1.00 0.00 H +ATOM 1487 HD2 TYR H 94 -6.224 27.513 51.745 1.00 0.00 H +ATOM 1488 HE1 TYR H 94 -2.231 25.663 49.421 1.00 0.00 H +ATOM 1489 HE2 TYR H 94 -4.867 25.731 52.810 1.00 0.00 H +ATOM 1490 HH TYR H 94 -2.985 24.511 52.713 1.00 0.00 H +ATOM 1491 N ASN H 95 -6.119 26.288 46.788 1.00 22.36 N +ATOM 1492 CA ASN H 95 -6.536 24.954 46.360 1.00 23.81 C +ATOM 1493 C ASN H 95 -5.677 23.845 46.981 1.00 22.79 C +ATOM 1494 O ASN H 95 -4.883 23.196 46.298 1.00 23.32 O +ATOM 1495 CB ASN H 95 -6.559 24.889 44.827 1.00 26.46 C +ATOM 1496 CG ASN H 95 -7.234 23.627 44.312 1.00 30.48 C +ATOM 1497 OD1 ASN H 95 -7.906 22.906 45.035 1.00 32.27 O +ATOM 1498 ND2 ASN H 95 -7.080 23.353 43.039 1.00 30.06 N +ATOM 1499 H ASN H 95 -5.322 26.712 46.319 1.00 0.00 H +ATOM 1500 HA ASN H 95 -7.558 24.781 46.704 1.00 0.00 H +ATOM 1501 HB2 ASN H 95 -7.092 25.749 44.427 1.00 0.00 H +ATOM 1502 HB3 ASN H 95 -5.535 24.904 44.461 1.00 0.00 H +ATOM 1503 HD21 ASN H 95 -6.281 23.744 42.564 1.00 0.00 H +ATOM 1504 HD22 ASN H 95 -7.442 22.474 42.692 1.00 0.00 H +ATOM 1505 N TRP H 96 -5.872 23.593 48.275 1.00 23.60 N +ATOM 1506 CA TRP H 96 -5.222 22.482 48.980 1.00 24.28 C +ATOM 1507 C TRP H 96 -5.676 21.096 48.501 1.00 25.98 C +ATOM 1508 O TRP H 96 -4.997 20.112 48.768 1.00 28.36 O +ATOM 1509 CB TRP H 96 -5.470 22.635 50.481 1.00 20.49 C +ATOM 1510 CG TRP H 96 -6.901 22.671 50.915 1.00 19.99 C +ATOM 1511 CD1 TRP H 96 -7.609 23.789 51.185 1.00 19.84 C +ATOM 1512 CD2 TRP H 96 -7.801 21.551 51.165 1.00 22.73 C +ATOM 1513 NE1 TRP H 96 -8.883 23.442 51.588 1.00 20.63 N +ATOM 1514 CE2 TRP H 96 -9.054 22.074 51.602 1.00 22.41 C +ATOM 1515 CE3 TRP H 96 -7.670 20.147 51.111 1.00 21.66 C +ATOM 1516 CZ2 TRP H 96 -10.123 21.246 51.976 1.00 24.09 C +ATOM 1517 CZ3 TRP H 96 -8.731 19.306 51.495 1.00 21.22 C +ATOM 1518 CH2 TRP H 96 -9.951 19.851 51.934 1.00 21.43 C +ATOM 1519 H TRP H 96 -6.488 24.195 48.803 1.00 0.00 H +ATOM 1520 HA TRP H 96 -4.148 22.535 48.814 1.00 0.00 H +ATOM 1521 HB2 TRP H 96 -4.971 21.817 51.004 1.00 0.00 H +ATOM 1522 HB3 TRP H 96 -5.003 23.552 50.811 1.00 0.00 H +ATOM 1523 HD1 TRP H 96 -7.216 24.799 51.127 1.00 0.00 H +ATOM 1524 HE1 TRP H 96 -9.561 24.119 51.910 1.00 0.00 H +ATOM 1525 HE3 TRP H 96 -6.724 19.716 50.808 1.00 0.00 H +ATOM 1526 HZ2 TRP H 96 -11.038 21.678 52.351 1.00 0.00 H +ATOM 1527 HZ3 TRP H 96 -8.588 18.232 51.490 1.00 0.00 H +ATOM 1528 HH2 TRP H 96 -10.738 19.195 52.278 1.00 0.00 H +ATOM 1529 N ARG H 97 -6.821 20.995 47.808 1.00 25.92 N +ATOM 1530 CA ARG H 97 -7.364 19.712 47.333 1.00 28.62 C +ATOM 1531 C ARG H 97 -6.587 19.099 46.172 1.00 30.81 C +ATOM 1532 O ARG H 97 -6.661 17.890 46.003 1.00 33.33 O +ATOM 1533 CB ARG H 97 -8.833 19.874 46.917 1.00 28.16 C +ATOM 1534 CG ARG H 97 -9.745 20.064 48.130 1.00 30.60 C +ATOM 1535 CD ARG H 97 -11.213 20.066 47.689 1.00 35.69 C +ATOM 1536 NE ARG H 97 -12.125 20.055 48.849 1.00 42.19 N +ATOM 1537 CZ ARG H 97 -12.425 19.007 49.599 1.00 44.17 C +ATOM 1538 NH1 ARG H 97 -11.922 17.823 49.380 1.00 41.74 N +ATOM 1539 NH2 ARG H 97 -13.249 19.130 50.601 1.00 46.83 N +ATOM 1540 H ARG H 97 -7.315 21.846 47.590 1.00 0.00 H +ATOM 1541 HA ARG H 97 -7.290 18.976 48.137 1.00 0.00 H +ATOM 1542 HB2 ARG H 97 -8.937 20.718 46.234 1.00 0.00 H +ATOM 1543 HB3 ARG H 97 -9.147 18.969 46.392 1.00 0.00 H +ATOM 1544 HG2 ARG H 97 -9.574 19.241 48.823 1.00 0.00 H +ATOM 1545 HG3 ARG H 97 -9.512 21.005 48.631 1.00 0.00 H +ATOM 1546 HD2 ARG H 97 -11.397 20.959 47.089 1.00 0.00 H +ATOM 1547 HD3 ARG H 97 -11.406 19.194 47.061 1.00 0.00 H +ATOM 1548 HE ARG H 97 -12.528 20.937 49.113 1.00 0.00 H +ATOM 1549 HH11 ARG H 97 -11.247 17.711 48.644 1.00 0.00 H +ATOM 1550 HH12 ARG H 97 -12.139 17.047 49.978 1.00 0.00 H +ATOM 1551 HH21 ARG H 97 -13.655 20.021 50.821 1.00 0.00 H +ATOM 1552 HH22 ARG H 97 -13.467 18.331 51.170 1.00 0.00 H +ATOM 1553 N GLU H 97A -5.922 19.915 45.354 1.00 33.09 N +ATOM 1554 CA GLU H 97A -5.297 19.450 44.108 1.00 33.02 C +ATOM 1555 C GLU H 97A -3.798 19.757 44.031 1.00 34.37 C +ATOM 1556 O GLU H 97A -2.999 18.838 43.908 1.00 36.17 O +ATOM 1557 CB GLU H 97A -6.060 20.036 42.909 1.00 35.05 C +ATOM 1558 CG GLU H 97A -5.633 19.467 41.544 1.00 43.34 C +ATOM 1559 CD GLU H 97A -6.090 20.337 40.361 1.00 48.61 C +ATOM 1560 OE1 GLU H 97A -6.822 21.340 40.552 1.00 50.09 O +ATOM 1561 OE2 GLU H 97A -5.660 20.080 39.216 1.00 50.75 O +ATOM 1562 H GLU H 97A -5.887 20.893 45.587 1.00 0.00 H +ATOM 1563 HA GLU H 97A -5.378 18.363 44.040 1.00 0.00 H +ATOM 1564 HB2 GLU H 97A -7.131 19.869 43.039 1.00 0.00 H +ATOM 1565 HB3 GLU H 97A -5.876 21.106 42.911 1.00 0.00 H +ATOM 1566 HG2 GLU H 97A -4.545 19.396 41.506 1.00 0.00 H +ATOM 1567 HG3 GLU H 97A -6.043 18.460 41.440 1.00 0.00 H +ATOM 1568 N ASN H 98 -3.411 21.036 44.048 1.00 31.21 N +ATOM 1569 CA ASN H 98 -2.094 21.460 43.552 1.00 27.28 C +ATOM 1570 C ASN H 98 -1.490 22.678 44.271 1.00 25.76 C +ATOM 1571 O ASN H 98 -0.564 23.286 43.742 1.00 26.46 O +ATOM 1572 CB ASN H 98 -2.207 21.704 42.033 1.00 24.08 C +ATOM 1573 CG ASN H 98 -3.180 22.804 41.633 1.00 24.27 C +ATOM 1574 OD1 ASN H 98 -3.992 23.324 42.394 1.00 22.90 O +ATOM 1575 ND2 ASN H 98 -3.143 23.207 40.389 1.00 27.50 N +ATOM 1576 H ASN H 98 -4.117 21.750 44.147 1.00 0.00 H +ATOM 1577 HA ASN H 98 -1.378 20.649 43.711 1.00 0.00 H +ATOM 1578 HB2 ASN H 98 -1.221 21.957 41.642 1.00 0.00 H +ATOM 1579 HB3 ASN H 98 -2.517 20.781 41.546 1.00 0.00 H +ATOM 1580 HD21 ASN H 98 -2.427 22.835 39.768 1.00 0.00 H +ATOM 1581 HD22 ASN H 98 -3.776 23.923 40.117 1.00 0.00 H +ATOM 1582 N LEU H 99 -2.038 23.086 45.421 1.00 24.06 N +ATOM 1583 CA LEU H 99 -1.633 24.307 46.134 1.00 23.30 C +ATOM 1584 C LEU H 99 -1.738 25.581 45.260 1.00 22.75 C +ATOM 1585 O LEU H 99 -0.994 26.543 45.422 1.00 23.92 O +ATOM 1586 CB LEU H 99 -0.248 24.134 46.802 1.00 18.19 C +ATOM 1587 CG LEU H 99 -0.039 22.904 47.705 1.00 21.50 C +ATOM 1588 CD1 LEU H 99 1.304 23.035 48.414 1.00 19.50 C +ATOM 1589 CD2 LEU H 99 -1.106 22.765 48.790 1.00 20.85 C +ATOM 1590 H LEU H 99 -2.803 22.548 45.804 1.00 0.00 H +ATOM 1591 HA LEU H 99 -2.354 24.456 46.937 1.00 0.00 H +ATOM 1592 HB2 LEU H 99 0.513 24.111 46.021 1.00 0.00 H +ATOM 1593 HB3 LEU H 99 -0.053 25.016 47.407 1.00 0.00 H +ATOM 1594 HG LEU H 99 -0.035 22.001 47.095 1.00 0.00 H +ATOM 1595 HD11 LEU H 99 1.530 22.128 48.975 1.00 0.00 H +ATOM 1596 HD12 LEU H 99 2.075 23.191 47.669 1.00 0.00 H +ATOM 1597 HD13 LEU H 99 1.306 23.890 49.092 1.00 0.00 H +ATOM 1598 HD21 LEU H 99 -0.855 21.919 49.429 1.00 0.00 H +ATOM 1599 HD22 LEU H 99 -1.138 23.665 49.402 1.00 0.00 H +ATOM 1600 HD23 LEU H 99 -2.070 22.580 48.329 1.00 0.00 H +ATOM 1601 N ASP H 100 -2.685 25.635 44.313 1.00 21.90 N +ATOM 1602 CA ASP H 100 -2.934 26.864 43.548 1.00 20.88 C +ATOM 1603 C ASP H 100 -3.341 28.006 44.493 1.00 20.03 C +ATOM 1604 O ASP H 100 -4.263 27.848 45.296 1.00 18.27 O +ATOM 1605 CB ASP H 100 -4.007 26.641 42.466 1.00 20.44 C +ATOM 1606 CG ASP H 100 -4.266 27.868 41.586 1.00 23.74 C +ATOM 1607 OD1 ASP H 100 -3.313 28.621 41.288 1.00 23.21 O +ATOM 1608 OD2 ASP H 100 -5.424 28.076 41.145 1.00 26.64 O +ATOM 1609 H ASP H 100 -3.227 24.804 44.126 1.00 0.00 H +ATOM 1610 HA ASP H 100 -2.003 27.144 43.051 1.00 0.00 H +ATOM 1611 HB2 ASP H 100 -3.682 25.833 41.812 1.00 0.00 H +ATOM 1612 HB3 ASP H 100 -4.946 26.350 42.933 1.00 0.00 H +ATOM 1613 N ARG H 101 -2.698 29.174 44.359 1.00 19.07 N +ATOM 1614 CA ARG H 101 -2.892 30.348 45.238 1.00 19.41 C +ATOM 1615 C ARG H 101 -2.532 30.062 46.696 1.00 18.46 C +ATOM 1616 O ARG H 101 -3.261 30.448 47.610 1.00 17.31 O +ATOM 1617 CB ARG H 101 -4.303 30.943 45.088 1.00 21.25 C +ATOM 1618 CG ARG H 101 -4.612 31.323 43.641 1.00 28.03 C +ATOM 1619 CD ARG H 101 -6.057 31.806 43.524 1.00 32.54 C +ATOM 1620 NE ARG H 101 -6.956 30.669 43.254 1.00 43.16 N +ATOM 1621 CZ ARG H 101 -7.295 30.246 42.056 1.00 44.89 C +ATOM 1622 NH1 ARG H 101 -7.085 30.943 40.975 1.00 44.32 N +ATOM 1623 NH2 ARG H 101 -7.818 29.072 41.901 1.00 48.86 N +ATOM 1624 H ARG H 101 -1.937 29.192 43.693 1.00 0.00 H +ATOM 1625 HA ARG H 101 -2.173 31.107 44.935 1.00 0.00 H +ATOM 1626 HB2 ARG H 101 -5.047 30.234 45.448 1.00 0.00 H +ATOM 1627 HB3 ARG H 101 -4.371 31.843 45.703 1.00 0.00 H +ATOM 1628 HG2 ARG H 101 -3.927 32.107 43.337 1.00 0.00 H +ATOM 1629 HG3 ARG H 101 -4.461 30.473 42.976 1.00 0.00 H +ATOM 1630 HD2 ARG H 101 -6.341 32.286 44.455 1.00 0.00 H +ATOM 1631 HD3 ARG H 101 -6.118 32.551 42.731 1.00 0.00 H +ATOM 1632 HE ARG H 101 -7.059 29.988 44.006 1.00 0.00 H +ATOM 1633 HH11 ARG H 101 -6.455 31.720 41.053 1.00 0.00 H +ATOM 1634 HH12 ARG H 101 -7.223 30.470 40.103 1.00 0.00 H +ATOM 1635 HH21 ARG H 101 -7.973 28.556 42.753 1.00 0.00 H +ATOM 1636 HH22 ARG H 101 -7.232 28.520 41.265 1.00 0.00 H +ATOM 1637 N ASP H 102 -1.406 29.395 46.891 1.00 16.62 N +ATOM 1638 CA ASP H 102 -0.800 29.150 48.193 1.00 16.71 C +ATOM 1639 C ASP H 102 -0.192 30.429 48.793 1.00 13.54 C +ATOM 1640 O ASP H 102 0.993 30.727 48.645 1.00 15.53 O +ATOM 1641 CB ASP H 102 0.224 28.035 48.012 1.00 14.09 C +ATOM 1642 CG ASP H 102 0.857 27.593 49.312 1.00 16.77 C +ATOM 1643 OD1 ASP H 102 0.228 27.791 50.375 1.00 16.01 O +ATOM 1644 OD2 ASP H 102 1.955 27.008 49.244 1.00 15.15 O +ATOM 1645 H ASP H 102 -0.930 28.988 46.098 1.00 0.00 H +ATOM 1646 HA ASP H 102 -1.568 28.792 48.878 1.00 0.00 H +ATOM 1647 HB2 ASP H 102 -0.300 27.171 47.628 1.00 0.00 H +ATOM 1648 HB3 ASP H 102 0.991 28.337 47.300 1.00 0.00 H +ATOM 1649 N ILE H 103 -1.046 31.237 49.417 1.00 13.73 N +ATOM 1650 CA ILE H 103 -0.684 32.533 49.993 1.00 16.59 C +ATOM 1651 C ILE H 103 -1.562 32.852 51.202 1.00 17.65 C +ATOM 1652 O ILE H 103 -2.784 32.646 51.183 1.00 17.81 O +ATOM 1653 CB ILE H 103 -0.744 33.639 48.913 1.00 13.33 C +ATOM 1654 CG1 ILE H 103 -0.070 34.944 49.376 1.00 16.25 C +ATOM 1655 CG2 ILE H 103 -2.176 33.942 48.445 1.00 13.69 C +ATOM 1656 CD1 ILE H 103 0.196 35.899 48.199 1.00 15.25 C +ATOM 1657 H ILE H 103 -2.016 30.953 49.468 1.00 0.00 H +ATOM 1658 HA ILE H 103 0.349 32.463 50.342 1.00 0.00 H +ATOM 1659 HB ILE H 103 -0.186 33.277 48.055 1.00 0.00 H +ATOM 1660 HG12 ILE H 103 -0.684 35.444 50.124 1.00 0.00 H +ATOM 1661 HG13 ILE H 103 0.881 34.697 49.845 1.00 0.00 H +ATOM 1662 HG21 ILE H 103 -2.168 34.600 47.582 1.00 0.00 H +ATOM 1663 HG22 ILE H 103 -2.679 33.014 48.175 1.00 0.00 H +ATOM 1664 HG23 ILE H 103 -2.720 34.439 49.248 1.00 0.00 H +ATOM 1665 HD11 ILE H 103 0.805 36.737 48.521 1.00 0.00 H +ATOM 1666 HD12 ILE H 103 0.731 35.375 47.407 1.00 0.00 H +ATOM 1667 HD13 ILE H 103 -0.740 36.296 47.808 1.00 0.00 H +ATOM 1668 N ALA H 104 -0.934 33.400 52.233 1.00 17.40 N +ATOM 1669 CA ALA H 104 -1.584 33.885 53.434 1.00 17.88 C +ATOM 1670 C ALA H 104 -0.900 35.158 53.944 1.00 19.81 C +ATOM 1671 O ALA H 104 0.305 35.351 53.776 1.00 21.28 O +ATOM 1672 CB ALA H 104 -1.597 32.773 54.486 1.00 16.57 C +ATOM 1673 H ALA H 104 0.081 33.477 52.204 1.00 0.00 H +ATOM 1674 HA ALA H 104 -2.614 34.135 53.189 1.00 0.00 H +ATOM 1675 HB1 ALA H 104 -2.096 33.126 55.389 1.00 0.00 H +ATOM 1676 HB2 ALA H 104 -2.135 31.911 54.096 1.00 0.00 H +ATOM 1677 HB3 ALA H 104 -0.575 32.480 54.732 1.00 0.00 H +ATOM 1678 N LEU H 105 -1.697 36.020 54.563 1.00 20.87 N +ATOM 1679 CA LEU H 105 -1.258 37.217 55.265 1.00 21.18 C +ATOM 1680 C LEU H 105 -1.560 37.066 56.752 1.00 23.54 C +ATOM 1681 O LEU H 105 -2.557 36.448 57.126 1.00 23.56 O +ATOM 1682 CB LEU H 105 -1.960 38.443 54.671 1.00 19.92 C +ATOM 1683 CG LEU H 105 -1.348 38.893 53.342 1.00 19.50 C +ATOM 1684 CD1 LEU H 105 -2.301 39.838 52.632 1.00 20.34 C +ATOM 1685 CD2 LEU H 105 -0.044 39.661 53.560 1.00 21.91 C +ATOM 1686 H LEU H 105 -2.659 35.734 54.723 1.00 0.00 H +ATOM 1687 HA LEU H 105 -0.180 37.334 55.163 1.00 0.00 H +ATOM 1688 HB2 LEU H 105 -3.019 38.220 54.542 1.00 0.00 H +ATOM 1689 HB3 LEU H 105 -1.876 39.270 55.364 1.00 0.00 H +ATOM 1690 HG LEU H 105 -1.169 38.033 52.696 1.00 0.00 H +ATOM 1691 HD11 LEU H 105 -1.877 40.077 51.666 1.00 0.00 H +ATOM 1692 HD12 LEU H 105 -3.263 39.349 52.486 1.00 0.00 H +ATOM 1693 HD13 LEU H 105 -2.414 40.746 53.226 1.00 0.00 H +ATOM 1694 HD21 LEU H 105 0.336 40.034 52.611 1.00 0.00 H +ATOM 1695 HD22 LEU H 105 -0.215 40.505 54.231 1.00 0.00 H +ATOM 1696 HD23 LEU H 105 0.706 39.008 54.005 1.00 0.00 H +ATOM 1697 N MET H 106 -0.697 37.633 57.585 1.00 23.81 N +ATOM 1698 CA MET H 106 -0.818 37.582 59.038 1.00 24.96 C +ATOM 1699 C MET H 106 -0.557 38.982 59.584 1.00 24.21 C +ATOM 1700 O MET H 106 0.540 39.519 59.373 1.00 23.41 O +ATOM 1701 CB MET H 106 0.166 36.558 59.639 1.00 23.78 C +ATOM 1702 CG MET H 106 0.366 35.274 58.822 1.00 28.34 C +ATOM 1703 SD MET H 106 1.704 34.229 59.444 1.00 34.35 S +ATOM 1704 CE MET H 106 0.760 33.157 60.539 1.00 31.90 C +ATOM 1705 H MET H 106 0.136 38.064 57.196 1.00 0.00 H +ATOM 1706 HA MET H 106 -1.831 37.286 59.311 1.00 0.00 H +ATOM 1707 HB2 MET H 106 1.145 37.023 59.746 1.00 0.00 H +ATOM 1708 HB3 MET H 106 -0.185 36.286 60.632 1.00 0.00 H +ATOM 1709 HG2 MET H 106 -0.566 34.709 58.785 1.00 0.00 H +ATOM 1710 HG3 MET H 106 0.642 35.542 57.803 1.00 0.00 H +ATOM 1711 HE1 MET H 106 1.441 32.531 61.115 1.00 0.00 H +ATOM 1712 HE2 MET H 106 0.164 33.774 61.197 1.00 0.00 H +ATOM 1713 HE3 MET H 106 0.086 32.537 59.956 1.00 0.00 H +ATOM 1714 N LYS H 107 -1.533 39.584 60.272 1.00 26.52 N +ATOM 1715 CA LYS H 107 -1.294 40.842 60.982 1.00 28.11 C +ATOM 1716 C LYS H 107 -0.724 40.567 62.357 1.00 28.57 C +ATOM 1717 O LYS H 107 -1.224 39.746 63.129 1.00 26.55 O +ATOM 1718 CB LYS H 107 -2.554 41.691 61.086 1.00 29.29 C +ATOM 1719 CG LYS H 107 -2.303 43.104 61.651 1.00 31.75 C +ATOM 1720 CD LYS H 107 -3.439 43.613 62.549 1.00 35.81 C +ATOM 1721 CE LYS H 107 -3.869 45.059 62.272 1.00 41.76 C +ATOM 1722 NZ LYS H 107 -5.336 45.181 62.398 1.00 44.01 N +ATOM 1723 H LYS H 107 -2.440 39.130 60.378 1.00 0.00 H +ATOM 1724 HA LYS H 107 -0.570 41.416 60.407 1.00 0.00 H +ATOM 1725 HB2 LYS H 107 -2.939 41.809 60.079 1.00 0.00 H +ATOM 1726 HB3 LYS H 107 -3.267 41.158 61.715 1.00 0.00 H +ATOM 1727 HG2 LYS H 107 -1.408 43.116 62.260 1.00 0.00 H +ATOM 1728 HG3 LYS H 107 -2.086 43.794 60.840 1.00 0.00 H +ATOM 1729 HD2 LYS H 107 -4.284 42.926 62.546 1.00 0.00 H +ATOM 1730 HD3 LYS H 107 -3.078 43.585 63.578 1.00 0.00 H +ATOM 1731 HE2 LYS H 107 -3.374 45.700 63.003 1.00 0.00 H +ATOM 1732 HE3 LYS H 107 -3.545 45.350 61.272 1.00 0.00 H +ATOM 1733 HZ1 LYS H 107 -5.697 46.117 62.340 1.00 0.00 H +ATOM 1734 HZ2 LYS H 107 -5.776 44.615 61.684 1.00 0.00 H +ATOM 1735 HZ3 LYS H 107 -5.637 44.747 63.282 1.00 0.00 H +ATOM 1736 N LEU H 108 0.324 41.307 62.679 1.00 27.99 N +ATOM 1737 CA LEU H 108 0.916 41.353 64.003 1.00 29.66 C +ATOM 1738 C LEU H 108 0.024 42.133 64.969 1.00 29.63 C +ATOM 1739 O LEU H 108 -0.506 43.192 64.636 1.00 26.58 O +ATOM 1740 CB LEU H 108 2.319 41.973 63.911 1.00 27.40 C +ATOM 1741 CG LEU H 108 3.231 41.310 62.862 1.00 23.49 C +ATOM 1742 CD1 LEU H 108 4.626 41.919 62.959 1.00 24.18 C +ATOM 1743 CD2 LEU H 108 3.337 39.797 63.058 1.00 23.13 C +ATOM 1744 H LEU H 108 0.640 41.967 61.978 1.00 0.00 H +ATOM 1745 HA LEU H 108 1.008 40.333 64.381 1.00 0.00 H +ATOM 1746 HB2 LEU H 108 2.222 43.031 63.663 1.00 0.00 H +ATOM 1747 HB3 LEU H 108 2.793 41.901 64.891 1.00 0.00 H +ATOM 1748 HG LEU H 108 2.852 41.501 61.861 1.00 0.00 H +ATOM 1749 HD11 LEU H 108 5.252 41.528 62.156 1.00 0.00 H +ATOM 1750 HD12 LEU H 108 4.563 43.003 62.850 1.00 0.00 H +ATOM 1751 HD13 LEU H 108 5.071 41.673 63.919 1.00 0.00 H +ATOM 1752 HD21 LEU H 108 4.048 39.392 62.345 1.00 0.00 H +ATOM 1753 HD22 LEU H 108 3.652 39.557 64.071 1.00 0.00 H +ATOM 1754 HD23 LEU H 108 2.376 39.326 62.854 1.00 0.00 H +ATOM 1755 N LYS H 109 -0.045 41.661 66.215 1.00 33.75 N +ATOM 1756 CA LYS H 109 -0.824 42.290 67.296 1.00 38.19 C +ATOM 1757 C LYS H 109 -0.429 43.740 67.581 1.00 39.78 C +ATOM 1758 O LYS H 109 -1.198 44.505 68.152 1.00 38.98 O +ATOM 1759 CB LYS H 109 -0.688 41.410 68.550 1.00 39.43 C +ATOM 1760 CG LYS H 109 -2.036 41.201 69.240 1.00 45.65 C +ATOM 1761 CD LYS H 109 -1.948 40.036 70.240 1.00 49.08 C +ATOM 1762 CE LYS H 109 -3.326 39.579 70.727 1.00 49.96 C +ATOM 1763 NZ LYS H 109 -4.145 39.054 69.598 1.00 50.82 N +ATOM 1764 H LYS H 109 0.406 40.768 66.399 1.00 0.00 H +ATOM 1765 HA LYS H 109 -1.868 42.343 66.980 1.00 0.00 H +ATOM 1766 HB2 LYS H 109 -0.324 40.427 68.254 1.00 0.00 H +ATOM 1767 HB3 LYS H 109 0.034 41.837 69.248 1.00 0.00 H +ATOM 1768 HG2 LYS H 109 -2.340 42.116 69.750 1.00 0.00 H +ATOM 1769 HG3 LYS H 109 -2.775 40.964 68.474 1.00 0.00 H +ATOM 1770 HD2 LYS H 109 -1.479 39.181 69.755 1.00 0.00 H +ATOM 1771 HD3 LYS H 109 -1.335 40.330 71.093 1.00 0.00 H +ATOM 1772 HE2 LYS H 109 -3.177 38.790 71.472 1.00 0.00 H +ATOM 1773 HE3 LYS H 109 -3.837 40.416 71.213 1.00 0.00 H +ATOM 1774 HZ1 LYS H 109 -4.990 38.599 69.917 1.00 0.00 H +ATOM 1775 HZ2 LYS H 109 -4.412 39.798 68.965 1.00 0.00 H +ATOM 1776 HZ3 LYS H 109 -3.617 38.382 69.036 1.00 0.00 H +ATOM 1777 N LYS H 110 0.807 44.114 67.247 1.00 41.50 N +ATOM 1778 CA LYS H 110 1.317 45.487 67.297 1.00 42.32 C +ATOM 1779 C LYS H 110 2.543 45.642 66.393 1.00 40.13 C +ATOM 1780 O LYS H 110 3.233 44.649 66.157 1.00 38.71 O +ATOM 1781 CB LYS H 110 1.589 45.929 68.747 1.00 46.14 C +ATOM 1782 CG LYS H 110 2.487 44.977 69.563 1.00 52.38 C +ATOM 1783 CD LYS H 110 2.372 45.224 71.075 1.00 59.17 C +ATOM 1784 CE LYS H 110 0.954 44.899 71.580 1.00 63.58 C +ATOM 1785 NZ LYS H 110 0.861 44.936 73.061 1.00 65.99 N +ATOM 1786 H LYS H 110 1.379 43.427 66.776 1.00 0.00 H +ATOM 1787 HA LYS H 110 0.523 46.115 66.898 1.00 0.00 H +ATOM 1788 HB2 LYS H 110 2.041 46.921 68.747 1.00 0.00 H +ATOM 1789 HB3 LYS H 110 0.619 46.027 69.229 1.00 0.00 H +ATOM 1790 HG2 LYS H 110 2.216 43.938 69.377 1.00 0.00 H +ATOM 1791 HG3 LYS H 110 3.523 45.115 69.251 1.00 0.00 H +ATOM 1792 HD2 LYS H 110 3.093 44.576 71.578 1.00 0.00 H +ATOM 1793 HD3 LYS H 110 2.622 46.263 71.294 1.00 0.00 H +ATOM 1794 HE2 LYS H 110 0.246 45.612 71.146 1.00 0.00 H +ATOM 1795 HE3 LYS H 110 0.678 43.904 71.216 1.00 0.00 H +ATOM 1796 HZ1 LYS H 110 -0.084 44.729 73.361 1.00 0.00 H +ATOM 1797 HZ2 LYS H 110 1.477 44.243 73.472 1.00 0.00 H +ATOM 1798 HZ3 LYS H 110 1.120 45.847 73.416 1.00 0.00 H +ATOM 1799 N PRO H 111 2.816 46.860 65.891 1.00 38.71 N +ATOM 1800 CA PRO H 111 3.935 47.105 64.993 1.00 37.66 C +ATOM 1801 C PRO H 111 5.287 46.742 65.600 1.00 37.21 C +ATOM 1802 O PRO H 111 5.560 47.068 66.757 1.00 35.69 O +ATOM 1803 CB PRO H 111 3.887 48.596 64.661 1.00 38.70 C +ATOM 1804 CG PRO H 111 2.418 48.947 64.845 1.00 38.31 C +ATOM 1805 CD PRO H 111 2.026 48.075 66.031 1.00 39.27 C +ATOM 1806 HA PRO H 111 3.762 46.527 64.090 1.00 0.00 H +ATOM 1807 HB2 PRO H 111 4.225 48.782 63.648 1.00 0.00 H +ATOM 1808 HB3 PRO H 111 4.486 49.168 65.372 1.00 0.00 H +ATOM 1809 HG2 PRO H 111 1.858 48.640 63.966 1.00 0.00 H +ATOM 1810 HG3 PRO H 111 2.273 50.008 65.050 1.00 0.00 H +ATOM 1811 HD2 PRO H 111 0.954 47.887 65.996 1.00 0.00 H +ATOM 1812 HD3 PRO H 111 2.296 48.577 66.961 1.00 0.00 H +ATOM 1813 N VAL H 112 6.165 46.141 64.800 1.00 36.47 N +ATOM 1814 CA VAL H 112 7.562 45.922 65.191 1.00 37.46 C +ATOM 1815 C VAL H 112 8.393 47.160 64.850 1.00 36.63 C +ATOM 1816 O VAL H 112 8.284 47.728 63.759 1.00 37.29 O +ATOM 1817 CB VAL H 112 8.113 44.619 64.585 1.00 38.18 C +ATOM 1818 CG1 VAL H 112 9.587 44.386 64.934 1.00 0.00 C +ATOM 1819 CG2 VAL H 112 7.307 43.438 65.143 1.00 0.00 C +ATOM 1820 H VAL H 112 5.871 45.898 63.857 1.00 0.00 H +ATOM 1821 HA VAL H 112 7.597 45.797 66.274 1.00 0.00 H +ATOM 1822 HB VAL H 112 8.008 44.644 63.500 1.00 0.00 H +ATOM 1823 HG11 VAL H 112 9.901 43.410 64.563 1.00 0.00 H +ATOM 1824 HG12 VAL H 112 10.208 45.142 64.454 1.00 0.00 H +ATOM 1825 HG13 VAL H 112 9.732 44.422 66.013 1.00 0.00 H +ATOM 1826 HG21 VAL H 112 7.705 42.498 64.776 1.00 0.00 H +ATOM 1827 HG22 VAL H 112 7.349 43.431 66.233 1.00 0.00 H +ATOM 1828 HG23 VAL H 112 6.266 43.518 64.832 1.00 0.00 H +ATOM 1829 N ALA H 113 9.196 47.628 65.807 1.00 0.00 N +ATOM 1830 CA ALA H 113 10.156 48.704 65.582 1.00 0.00 C +ATOM 1831 C ALA H 113 11.384 48.187 64.832 1.00 0.00 C +ATOM 1832 O ALA H 113 11.858 47.079 65.073 1.00 0.00 O +ATOM 1833 CB ALA H 113 10.531 49.368 66.909 1.00 0.00 C +ATOM 1834 H ALA H 113 9.244 47.131 66.681 1.00 0.00 H +ATOM 1835 HA ALA H 113 9.690 49.458 64.957 1.00 0.00 H +ATOM 1836 HB1 ALA H 113 11.223 50.191 66.730 1.00 0.00 H +ATOM 1837 HB2 ALA H 113 9.637 49.755 67.399 1.00 0.00 H +ATOM 1838 HB3 ALA H 113 11.014 48.643 67.565 1.00 0.00 H +ATOM 1839 N PHE H 114 11.888 49.012 63.922 1.00 0.00 N +ATOM 1840 CA PHE H 114 12.983 48.629 63.053 1.00 0.00 C +ATOM 1841 C PHE H 114 14.359 48.663 63.660 1.00 0.00 C +ATOM 1842 O PHE H 114 14.589 49.346 64.653 1.00 0.00 O +ATOM 1843 CB PHE H 114 12.986 49.502 61.827 1.00 0.00 C +ATOM 1844 CG PHE H 114 13.488 50.893 61.801 1.00 0.00 C +ATOM 1845 CD1 PHE H 114 12.581 51.954 61.933 1.00 0.00 C +ATOM 1846 CD2 PHE H 114 14.808 51.114 61.378 1.00 0.00 C +ATOM 1847 CE1 PHE H 114 13.017 53.265 61.696 1.00 0.00 C +ATOM 1848 CE2 PHE H 114 15.245 52.422 61.152 1.00 0.00 C +ATOM 1849 CZ PHE H 114 14.351 53.494 61.309 1.00 0.00 C +ATOM 1850 H PHE H 114 11.531 49.944 63.839 1.00 0.00 H +ATOM 1851 HA PHE H 114 12.817 47.596 62.754 1.00 0.00 H +ATOM 1852 HB2 PHE H 114 13.657 48.991 61.145 1.00 0.00 H +ATOM 1853 HB3 PHE H 114 11.964 49.579 61.490 1.00 0.00 H +ATOM 1854 HD1 PHE H 114 11.561 51.756 62.213 1.00 0.00 H +ATOM 1855 HD2 PHE H 114 15.492 50.290 61.220 1.00 0.00 H +ATOM 1856 HE1 PHE H 114 12.343 54.102 61.809 1.00 0.00 H +ATOM 1857 HE2 PHE H 114 16.264 52.605 60.836 1.00 0.00 H +ATOM 1858 HZ PHE H 114 14.690 54.504 61.125 1.00 0.00 H +ATOM 1859 N SER H 115 15.277 47.954 63.010 1.00 22.60 N +ATOM 1860 CA SER H 115 16.690 47.958 63.351 1.00 23.21 C +ATOM 1861 C SER H 115 17.518 47.521 62.149 1.00 24.31 C +ATOM 1862 O SER H 115 16.981 47.216 61.087 1.00 24.01 O +ATOM 1863 CB SER H 115 16.923 47.010 64.536 1.00 25.70 C +ATOM 1864 OG SER H 115 16.772 45.653 64.148 1.00 0.00 O +ATOM 1865 H SER H 115 15.028 47.477 62.148 1.00 0.00 H +ATOM 1866 HA SER H 115 16.999 48.966 63.632 1.00 0.00 H +ATOM 1867 HB2 SER H 115 17.932 47.159 64.922 1.00 0.00 H +ATOM 1868 HB3 SER H 115 16.216 47.244 65.333 1.00 0.00 H +ATOM 1869 HG SER H 115 16.513 45.133 64.914 1.00 0.00 H +ATOM 1870 N ASP H 116 18.824 47.408 62.350 1.00 20.02 N +ATOM 1871 CA ASP H 116 19.747 46.827 61.380 1.00 21.45 C +ATOM 1872 C ASP H 116 19.359 45.418 60.895 1.00 21.11 C +ATOM 1873 O ASP H 116 19.730 45.017 59.793 1.00 21.61 O +ATOM 1874 CB ASP H 116 21.149 46.803 62.001 1.00 23.85 C +ATOM 1875 CG ASP H 116 21.767 48.188 62.217 1.00 29.46 C +ATOM 1876 OD1 ASP H 116 21.169 49.191 61.767 1.00 28.84 O +ATOM 1877 OD2 ASP H 116 22.847 48.225 62.845 1.00 32.41 O +ATOM 1878 H ASP H 116 19.233 47.805 63.180 1.00 0.00 H +ATOM 1879 HA ASP H 116 19.767 47.476 60.518 1.00 0.00 H +ATOM 1880 HB2 ASP H 116 21.103 46.282 62.958 1.00 0.00 H +ATOM 1881 HB3 ASP H 116 21.811 46.234 61.355 1.00 0.00 H +ATOM 1882 N TYR H 117 18.608 44.672 61.710 1.00 19.11 N +ATOM 1883 CA TYR H 117 18.298 43.254 61.494 1.00 20.04 C +ATOM 1884 C TYR H 117 16.853 42.998 61.071 1.00 19.63 C +ATOM 1885 O TYR H 117 16.514 41.881 60.695 1.00 20.90 O +ATOM 1886 CB TYR H 117 18.617 42.476 62.778 1.00 20.08 C +ATOM 1887 CG TYR H 117 19.939 42.877 63.401 1.00 22.35 C +ATOM 1888 CD1 TYR H 117 21.148 42.507 62.783 1.00 21.89 C +ATOM 1889 CD2 TYR H 117 19.952 43.700 64.545 1.00 24.10 C +ATOM 1890 CE1 TYR H 117 22.370 42.958 63.313 1.00 26.42 C +ATOM 1891 CE2 TYR H 117 21.174 44.151 65.076 1.00 23.74 C +ATOM 1892 CZ TYR H 117 22.385 43.780 64.456 1.00 25.87 C +ATOM 1893 OH TYR H 117 23.568 44.237 64.939 1.00 28.87 O +ATOM 1894 H TYR H 117 18.312 45.092 62.579 1.00 0.00 H +ATOM 1895 HA TYR H 117 18.936 42.868 60.700 1.00 0.00 H +ATOM 1896 HB2 TYR H 117 17.819 42.646 63.502 1.00 0.00 H +ATOM 1897 HB3 TYR H 117 18.636 41.408 62.555 1.00 0.00 H +ATOM 1898 HD1 TYR H 117 21.135 41.906 61.884 1.00 0.00 H +ATOM 1899 HD2 TYR H 117 19.022 43.996 65.005 1.00 0.00 H +ATOM 1900 HE1 TYR H 117 23.305 42.714 62.838 1.00 0.00 H +ATOM 1901 HE2 TYR H 117 21.192 44.786 65.947 1.00 0.00 H +ATOM 1902 HH TYR H 117 23.516 45.171 65.154 1.00 0.00 H +ATOM 1903 N ILE H 118 15.990 44.007 61.162 1.00 18.77 N +ATOM 1904 CA ILE H 118 14.564 43.900 60.864 1.00 17.76 C +ATOM 1905 C ILE H 118 14.271 44.983 59.844 1.00 21.00 C +ATOM 1906 O ILE H 118 14.481 46.151 60.157 1.00 19.46 O +ATOM 1907 CB ILE H 118 13.714 44.052 62.148 1.00 17.13 C +ATOM 1908 CG1 ILE H 118 14.137 43.003 63.203 1.00 14.38 C +ATOM 1909 CG2 ILE H 118 12.219 43.895 61.808 1.00 16.29 C +ATOM 1910 CD1 ILE H 118 13.345 43.038 64.514 1.00 15.11 C +ATOM 1911 H ILE H 118 16.354 44.931 61.370 1.00 0.00 H +ATOM 1912 HA ILE H 118 14.340 42.929 60.423 1.00 0.00 H +ATOM 1913 HB ILE H 118 13.876 45.047 62.566 1.00 0.00 H +ATOM 1914 HG12 ILE H 118 14.038 42.012 62.767 1.00 0.00 H +ATOM 1915 HG13 ILE H 118 15.185 43.154 63.464 1.00 0.00 H +ATOM 1916 HG21 ILE H 118 11.599 44.150 62.664 1.00 0.00 H +ATOM 1917 HG22 ILE H 118 11.912 44.502 60.964 1.00 0.00 H +ATOM 1918 HG23 ILE H 118 12.032 42.872 61.517 1.00 0.00 H +ATOM 1919 HD11 ILE H 118 13.797 42.341 65.221 1.00 0.00 H +ATOM 1920 HD12 ILE H 118 13.366 44.045 64.933 1.00 0.00 H +ATOM 1921 HD13 ILE H 118 12.314 42.730 64.341 1.00 0.00 H +ATOM 1922 N HIS H 119 13.814 44.618 58.644 1.00 19.85 N +ATOM 1923 CA HIS H 119 13.483 45.572 57.582 1.00 18.68 C +ATOM 1924 C HIS H 119 12.577 44.950 56.514 1.00 19.21 C +ATOM 1925 O HIS H 119 12.893 43.862 56.046 1.00 19.83 O +ATOM 1926 CB HIS H 119 14.757 46.165 56.956 1.00 18.50 C +ATOM 1927 CG HIS H 119 14.532 47.502 56.306 1.00 24.47 C +ATOM 1928 ND1 HIS H 119 14.507 48.724 56.979 1.00 26.31 N +ATOM 1929 CD2 HIS H 119 14.257 47.718 54.988 1.00 25.35 C +ATOM 1930 CE1 HIS H 119 14.223 49.649 56.055 1.00 25.94 C +ATOM 1931 NE2 HIS H 119 14.075 49.075 54.852 1.00 27.11 N +ATOM 1932 H HIS H 119 13.721 43.625 58.440 1.00 0.00 H +ATOM 1933 HA HIS H 119 12.941 46.374 58.040 1.00 0.00 H +ATOM 1934 HB2 HIS H 119 15.517 46.307 57.726 1.00 0.00 H +ATOM 1935 HB3 HIS H 119 15.155 45.480 56.214 1.00 0.00 H +ATOM 1936 HD2 HIS H 119 14.165 46.965 54.218 1.00 0.00 H +ATOM 1937 HE1 HIS H 119 14.105 50.703 56.260 1.00 0.00 H +ATOM 1938 HE2 HIS H 119 13.858 49.574 53.991 1.00 0.00 H +ATOM 1939 N PRO H 120 11.464 45.590 56.121 1.00 18.06 N +ATOM 1940 CA PRO H 120 10.525 45.034 55.150 1.00 16.59 C +ATOM 1941 C PRO H 120 11.070 44.958 53.714 1.00 17.98 C +ATOM 1942 O PRO H 120 11.861 45.797 53.267 1.00 17.09 O +ATOM 1943 CB PRO H 120 9.267 45.899 55.240 1.00 16.07 C +ATOM 1944 CG PRO H 120 9.810 47.226 55.759 1.00 18.71 C +ATOM 1945 CD PRO H 120 10.959 46.835 56.662 1.00 18.58 C +ATOM 1946 HA PRO H 120 10.277 44.025 55.468 1.00 0.00 H +ATOM 1947 HB2 PRO H 120 8.583 45.470 55.973 1.00 0.00 H +ATOM 1948 HB3 PRO H 120 8.767 46.013 54.276 1.00 0.00 H +ATOM 1949 HG2 PRO H 120 9.058 47.768 56.323 1.00 0.00 H +ATOM 1950 HG3 PRO H 120 10.221 47.811 54.939 1.00 0.00 H +ATOM 1951 HD2 PRO H 120 10.591 46.668 57.675 1.00 0.00 H +ATOM 1952 HD3 PRO H 120 11.720 47.616 56.649 1.00 0.00 H +ATOM 1953 N VAL H 121 10.610 43.942 52.981 1.00 15.21 N +ATOM 1954 CA VAL H 121 10.852 43.758 51.539 1.00 16.00 C +ATOM 1955 C VAL H 121 9.765 44.457 50.722 1.00 16.20 C +ATOM 1956 O VAL H 121 8.640 44.598 51.195 1.00 17.39 O +ATOM 1957 CB VAL H 121 10.939 42.256 51.203 1.00 14.55 C +ATOM 1958 CG1 VAL H 121 9.588 41.535 51.225 1.00 10.22 C +ATOM 1959 CG2 VAL H 121 11.631 42.002 49.860 1.00 11.94 C +ATOM 1960 H VAL H 121 9.927 43.329 53.418 1.00 0.00 H +ATOM 1961 HA VAL H 121 11.811 44.211 51.289 1.00 0.00 H +ATOM 1962 HB VAL H 121 11.555 41.792 51.960 1.00 0.00 H +ATOM 1963 HG11 VAL H 121 9.743 40.460 51.144 1.00 0.00 H +ATOM 1964 HG12 VAL H 121 9.077 41.735 52.165 1.00 0.00 H +ATOM 1965 HG13 VAL H 121 8.957 41.868 50.400 1.00 0.00 H +ATOM 1966 HG21 VAL H 121 11.765 40.931 49.720 1.00 0.00 H +ATOM 1967 HG22 VAL H 121 11.032 42.393 49.040 1.00 0.00 H +ATOM 1968 HG23 VAL H 121 12.612 42.478 49.856 1.00 0.00 H +ATOM 1969 N CYS H 122 10.077 44.883 49.496 1.00 16.25 N +ATOM 1970 CA CYS H 122 9.078 45.479 48.607 1.00 16.26 C +ATOM 1971 C CYS H 122 8.158 44.426 47.984 1.00 16.52 C +ATOM 1972 O CYS H 122 8.612 43.335 47.613 1.00 17.32 O +ATOM 1973 CB CYS H 122 9.772 46.224 47.467 1.00 16.87 C +ATOM 1974 SG CYS H 122 11.003 47.445 47.934 1.00 0.00 S +ATOM 1975 H CYS H 122 11.005 44.725 49.124 1.00 0.00 H +ATOM 1976 HA CYS H 122 8.465 46.187 49.172 1.00 0.00 H +ATOM 1977 HB2 CYS H 122 10.273 45.491 46.837 1.00 0.00 H +ATOM 1978 HB3 CYS H 122 9.010 46.725 46.869 1.00 0.00 H +ATOM 1979 N LEU H 123 6.897 44.788 47.739 1.00 16.99 N +ATOM 1980 CA LEU H 123 6.021 44.010 46.861 1.00 18.31 C +ATOM 1981 C LEU H 123 6.079 44.532 45.416 1.00 20.13 C +ATOM 1982 O LEU H 123 5.838 45.716 45.184 1.00 19.66 O +ATOM 1983 CB LEU H 123 4.584 44.032 47.391 1.00 16.85 C +ATOM 1984 CG LEU H 123 4.392 43.310 48.735 1.00 17.23 C +ATOM 1985 CD1 LEU H 123 2.903 43.362 49.078 1.00 18.42 C +ATOM 1986 CD2 LEU H 123 4.799 41.835 48.671 1.00 19.37 C +ATOM 1987 H LEU H 123 6.582 45.706 48.061 1.00 0.00 H +ATOM 1988 HA LEU H 123 6.366 42.979 46.863 1.00 0.00 H +ATOM 1989 HB2 LEU H 123 4.275 45.073 47.507 1.00 0.00 H +ATOM 1990 HB3 LEU H 123 3.942 43.560 46.648 1.00 0.00 H +ATOM 1991 HG LEU H 123 4.956 43.809 49.522 1.00 0.00 H +ATOM 1992 HD11 LEU H 123 2.739 42.846 50.022 1.00 0.00 H +ATOM 1993 HD12 LEU H 123 2.597 44.402 49.200 1.00 0.00 H +ATOM 1994 HD13 LEU H 123 2.317 42.885 48.295 1.00 0.00 H +ATOM 1995 HD21 LEU H 123 4.502 41.331 49.588 1.00 0.00 H +ATOM 1996 HD22 LEU H 123 4.330 41.345 47.821 1.00 0.00 H +ATOM 1997 HD23 LEU H 123 5.884 41.754 48.594 1.00 0.00 H +ATOM 1998 N PRO H 124 6.289 43.670 44.404 1.00 22.83 N +ATOM 1999 CA PRO H 124 6.453 44.106 43.018 1.00 23.18 C +ATOM 2000 C PRO H 124 5.222 44.837 42.482 1.00 24.46 C +ATOM 2001 O PRO H 124 4.078 44.480 42.774 1.00 23.31 O +ATOM 2002 CB PRO H 124 6.752 42.836 42.220 1.00 22.50 C +ATOM 2003 CG PRO H 124 6.098 41.735 43.057 1.00 21.45 C +ATOM 2004 CD PRO H 124 6.351 42.221 44.481 1.00 21.22 C +ATOM 2005 HA PRO H 124 7.307 44.778 42.937 1.00 0.00 H +ATOM 2006 HB2 PRO H 124 7.831 42.685 42.187 1.00 0.00 H +ATOM 2007 HB3 PRO H 124 6.346 42.878 41.209 1.00 0.00 H +ATOM 2008 HG2 PRO H 124 6.548 40.759 42.875 1.00 0.00 H +ATOM 2009 HG3 PRO H 124 5.025 41.712 42.870 1.00 0.00 H +ATOM 2010 HD2 PRO H 124 7.351 41.928 44.801 1.00 0.00 H +ATOM 2011 HD3 PRO H 124 5.599 41.812 45.156 1.00 0.00 H +ATOM 2012 N ASP H 125 5.440 45.886 41.704 1.00 28.31 N +ATOM 2013 CA ASP H 125 4.446 46.461 40.801 1.00 31.98 C +ATOM 2014 C ASP H 125 4.424 45.688 39.462 1.00 32.30 C +ATOM 2015 O ASP H 125 5.141 44.702 39.272 1.00 31.12 O +ATOM 2016 CB ASP H 125 4.777 47.946 40.601 1.00 34.28 C +ATOM 2017 CG ASP H 125 6.163 48.079 39.982 1.00 39.46 C +ATOM 2018 OD1 ASP H 125 6.231 47.956 38.743 1.00 41.66 O +ATOM 2019 OD2 ASP H 125 7.145 48.102 40.752 1.00 45.36 O +ATOM 2020 H ASP H 125 6.394 46.222 41.589 1.00 0.00 H +ATOM 2021 HA ASP H 125 3.456 46.388 41.247 1.00 0.00 H +ATOM 2022 HB2 ASP H 125 4.027 48.412 39.960 1.00 0.00 H +ATOM 2023 HB3 ASP H 125 4.751 48.454 41.566 1.00 0.00 H +ATOM 2024 N ARG H 126 3.567 46.131 38.532 1.00 33.52 N +ATOM 2025 CA ARG H 126 3.411 45.517 37.206 1.00 35.76 C +ATOM 2026 C ARG H 126 4.731 45.448 36.433 1.00 35.25 C +ATOM 2027 O ARG H 126 5.044 44.378 35.919 1.00 34.99 O +ATOM 2028 CB ARG H 126 2.333 46.288 36.415 1.00 42.04 C +ATOM 2029 CG ARG H 126 2.309 46.018 34.896 1.00 50.68 C +ATOM 2030 CD ARG H 126 2.112 44.546 34.507 1.00 57.96 C +ATOM 2031 NE ARG H 126 0.766 44.051 34.859 1.00 66.85 N +ATOM 2032 CZ ARG H 126 -0.318 44.181 34.118 1.00 70.39 C +ATOM 2033 NH1 ARG H 126 -0.297 44.797 32.969 1.00 73.35 N +ATOM 2034 NH2 ARG H 126 -1.457 43.691 34.523 1.00 72.34 N +ATOM 2035 H ARG H 126 3.120 47.018 38.706 1.00 0.00 H +ATOM 2036 HA ARG H 126 3.109 44.479 37.336 1.00 0.00 H +ATOM 2037 HB2 ARG H 126 1.354 46.066 36.839 1.00 0.00 H +ATOM 2038 HB3 ARG H 126 2.511 47.358 36.541 1.00 0.00 H +ATOM 2039 HG2 ARG H 126 1.513 46.615 34.451 1.00 0.00 H +ATOM 2040 HG3 ARG H 126 3.243 46.369 34.454 1.00 0.00 H +ATOM 2041 HD2 ARG H 126 2.292 44.444 33.434 1.00 0.00 H +ATOM 2042 HD3 ARG H 126 2.861 43.928 35.001 1.00 0.00 H +ATOM 2043 HE ARG H 126 0.702 43.563 35.733 1.00 0.00 H +ATOM 2044 HH11 ARG H 126 0.587 45.172 32.650 1.00 0.00 H +ATOM 2045 HH12 ARG H 126 -1.108 44.896 32.391 1.00 0.00 H +ATOM 2046 HH21 ARG H 126 -1.512 43.225 35.407 1.00 0.00 H +ATOM 2047 HH22 ARG H 126 -2.267 43.810 33.945 1.00 0.00 H +ATOM 2048 N GLU H 127 5.458 46.555 36.325 1.00 34.58 N +ATOM 2049 CA GLU H 127 6.647 46.632 35.471 1.00 34.96 C +ATOM 2050 C GLU H 127 7.864 45.976 36.113 1.00 31.80 C +ATOM 2051 O GLU H 127 8.625 45.313 35.412 1.00 30.95 O +ATOM 2052 CB GLU H 127 6.954 48.088 35.091 1.00 42.65 C +ATOM 2053 CG GLU H 127 5.995 48.624 34.022 1.00 55.85 C +ATOM 2054 CD GLU H 127 6.102 47.824 32.715 1.00 62.88 C +ATOM 2055 OE1 GLU H 127 6.992 48.153 31.907 1.00 67.11 O +ATOM 2056 OE2 GLU H 127 5.281 46.885 32.558 1.00 66.43 O +ATOM 2057 H GLU H 127 5.277 47.339 36.941 1.00 0.00 H +ATOM 2058 HA GLU H 127 6.467 46.069 34.555 1.00 0.00 H +ATOM 2059 HB2 GLU H 127 6.904 48.719 35.979 1.00 0.00 H +ATOM 2060 HB3 GLU H 127 7.969 48.144 34.695 1.00 0.00 H +ATOM 2061 HG2 GLU H 127 4.971 48.584 34.405 1.00 0.00 H +ATOM 2062 HG3 GLU H 127 6.231 49.674 33.834 1.00 0.00 H +ATOM 2063 N THR H 128 8.013 46.052 37.440 1.00 30.07 N +ATOM 2064 CA THR H 128 9.049 45.276 38.136 1.00 29.20 C +ATOM 2065 C THR H 128 8.837 43.774 37.904 1.00 23.78 C +ATOM 2066 O THR H 128 9.782 43.055 37.584 1.00 23.32 O +ATOM 2067 CB THR H 128 9.100 45.598 39.638 1.00 32.29 C +ATOM 2068 OG1 THR H 128 9.347 46.966 39.849 1.00 35.75 O +ATOM 2069 CG2 THR H 128 10.253 44.870 40.329 1.00 30.66 C +ATOM 2070 H THR H 128 7.425 46.700 37.964 1.00 0.00 H +ATOM 2071 HA THR H 128 10.018 45.542 37.714 1.00 0.00 H +ATOM 2072 HB THR H 128 8.159 45.323 40.116 1.00 0.00 H +ATOM 2073 HG1 THR H 128 8.507 47.421 40.087 1.00 0.00 H +ATOM 2074 HG21 THR H 128 10.290 45.182 41.369 1.00 0.00 H +ATOM 2075 HG22 THR H 128 10.103 43.793 40.295 1.00 0.00 H +ATOM 2076 HG23 THR H 128 11.200 45.121 39.851 1.00 0.00 H +ATOM 2077 N ALA H 129 7.590 43.290 37.991 1.00 21.72 N +ATOM 2078 CA ALA H 129 7.276 41.893 37.695 1.00 24.93 C +ATOM 2079 C ALA H 129 7.526 41.513 36.229 1.00 26.15 C +ATOM 2080 O ALA H 129 8.051 40.430 35.985 1.00 27.23 O +ATOM 2081 CB ALA H 129 5.832 41.602 38.122 1.00 23.12 C +ATOM 2082 H ALA H 129 6.831 43.920 38.225 1.00 0.00 H +ATOM 2083 HA ALA H 129 7.947 41.266 38.273 1.00 0.00 H +ATOM 2084 HB1 ALA H 129 5.605 40.549 37.952 1.00 0.00 H +ATOM 2085 HB2 ALA H 129 5.710 41.829 39.180 1.00 0.00 H +ATOM 2086 HB3 ALA H 129 5.142 42.219 37.545 1.00 0.00 H +ATOM 2087 N ALA H 129A 7.162 42.378 35.278 1.00 28.46 N +ATOM 2088 CA ALA H 129A 7.378 42.139 33.851 1.00 28.63 C +ATOM 2089 C ALA H 129A 8.873 42.071 33.496 1.00 29.73 C +ATOM 2090 O ALA H 129A 9.301 41.147 32.814 1.00 31.25 O +ATOM 2091 CB ALA H 129A 6.665 43.244 33.061 1.00 29.27 C +ATOM 2092 H ALA H 129A 6.735 43.257 35.548 1.00 0.00 H +ATOM 2093 HA ALA H 129A 6.937 41.178 33.582 1.00 0.00 H +ATOM 2094 HB1 ALA H 129A 6.770 43.052 31.993 1.00 0.00 H +ATOM 2095 HB2 ALA H 129A 5.605 43.270 33.315 1.00 0.00 H +ATOM 2096 HB3 ALA H 129A 7.108 44.217 33.280 1.00 0.00 H +ATOM 2097 N SER H 129B 9.652 43.019 34.020 1.00 28.84 N +ATOM 2098 CA SER H 129B 11.098 43.135 33.834 1.00 29.44 C +ATOM 2099 C SER H 129B 11.883 41.941 34.387 1.00 28.55 C +ATOM 2100 O SER H 129B 12.779 41.446 33.710 1.00 30.27 O +ATOM 2101 CB SER H 129B 11.567 44.413 34.541 1.00 32.92 C +ATOM 2102 OG SER H 129B 11.195 45.570 33.815 1.00 43.75 O +ATOM 2103 H SER H 129B 9.197 43.771 34.523 1.00 0.00 H +ATOM 2104 HA SER H 129B 11.324 43.216 32.769 1.00 0.00 H +ATOM 2105 HB2 SER H 129B 11.123 44.461 35.536 1.00 0.00 H +ATOM 2106 HB3 SER H 129B 12.644 44.399 34.679 1.00 0.00 H +ATOM 2107 HG SER H 129B 10.414 45.961 34.226 1.00 0.00 H +ATOM 2108 N LEU H 129C 11.580 41.484 35.611 1.00 26.11 N +ATOM 2109 CA LEU H 129C 12.418 40.508 36.327 1.00 26.81 C +ATOM 2110 C LEU H 129C 11.946 39.052 36.271 1.00 24.42 C +ATOM 2111 O LEU H 129C 12.793 38.172 36.393 1.00 25.51 O +ATOM 2112 CB LEU H 129C 12.574 40.949 37.795 1.00 27.26 C +ATOM 2113 CG LEU H 129C 13.773 41.858 38.148 1.00 29.53 C +ATOM 2114 CD1 LEU H 129C 14.479 42.566 36.989 1.00 27.20 C +ATOM 2115 CD2 LEU H 129C 13.289 42.931 39.124 1.00 28.55 C +ATOM 2116 H LEU H 129C 10.838 41.945 36.124 1.00 0.00 H +ATOM 2117 HA LEU H 129C 13.402 40.481 35.862 1.00 0.00 H +ATOM 2118 HB2 LEU H 129C 11.640 41.408 38.116 1.00 0.00 H +ATOM 2119 HB3 LEU H 129C 12.684 40.058 38.413 1.00 0.00 H +ATOM 2120 HG LEU H 129C 14.519 41.251 38.661 1.00 0.00 H +ATOM 2121 HD11 LEU H 129C 15.265 43.214 37.369 1.00 0.00 H +ATOM 2122 HD12 LEU H 129C 14.961 41.841 36.333 1.00 0.00 H +ATOM 2123 HD13 LEU H 129C 13.777 43.166 36.413 1.00 0.00 H +ATOM 2124 HD21 LEU H 129C 14.137 43.508 39.464 1.00 0.00 H +ATOM 2125 HD22 LEU H 129C 12.578 43.586 38.619 1.00 0.00 H +ATOM 2126 HD23 LEU H 129C 12.811 42.462 39.984 1.00 0.00 H +ATOM 2127 N LEU H 130 10.650 38.743 36.126 1.00 23.42 N +ATOM 2128 CA LEU H 130 10.213 37.337 36.042 1.00 25.50 C +ATOM 2129 C LEU H 130 10.453 36.746 34.648 1.00 26.42 C +ATOM 2130 O LEU H 130 9.514 36.460 33.903 1.00 27.46 O +ATOM 2131 CB LEU H 130 8.763 37.132 36.513 1.00 26.24 C +ATOM 2132 CG LEU H 130 8.573 37.062 38.034 1.00 29.43 C +ATOM 2133 CD1 LEU H 130 7.109 36.725 38.303 1.00 31.54 C +ATOM 2134 CD2 LEU H 130 9.406 35.966 38.703 1.00 30.03 C +ATOM 2135 H LEU H 130 9.977 39.482 35.957 1.00 0.00 H +ATOM 2136 HA LEU H 130 10.854 36.753 36.698 1.00 0.00 H +ATOM 2137 HB2 LEU H 130 8.131 37.910 36.088 1.00 0.00 H +ATOM 2138 HB3 LEU H 130 8.413 36.179 36.115 1.00 0.00 H +ATOM 2139 HG LEU H 130 8.807 38.025 38.484 1.00 0.00 H +ATOM 2140 HD11 LEU H 130 6.922 36.730 39.377 1.00 0.00 H +ATOM 2141 HD12 LEU H 130 6.487 37.481 37.828 1.00 0.00 H +ATOM 2142 HD13 LEU H 130 6.880 35.737 37.905 1.00 0.00 H +ATOM 2143 HD21 LEU H 130 9.053 35.774 39.715 1.00 0.00 H +ATOM 2144 HD22 LEU H 130 9.352 35.039 38.132 1.00 0.00 H +ATOM 2145 HD23 LEU H 130 10.442 36.295 38.774 1.00 0.00 H +ATOM 2146 N GLN H 131 11.724 36.526 34.328 1.00 25.96 N +ATOM 2147 CA GLN H 131 12.183 35.966 33.064 1.00 28.29 C +ATOM 2148 C GLN H 131 13.058 34.739 33.309 1.00 28.16 C +ATOM 2149 O GLN H 131 13.799 34.672 34.289 1.00 26.26 O +ATOM 2150 CB GLN H 131 12.917 37.040 32.256 1.00 30.73 C +ATOM 2151 CG GLN H 131 12.029 38.272 32.019 1.00 40.76 C +ATOM 2152 CD GLN H 131 12.518 39.096 30.842 1.00 48.55 C +ATOM 2153 OE1 GLN H 131 12.586 38.618 29.723 1.00 53.95 O +ATOM 2154 NE2 GLN H 131 12.837 40.353 31.037 1.00 50.85 N +ATOM 2155 H GLN H 131 12.438 36.805 34.995 1.00 0.00 H +ATOM 2156 HA GLN H 131 11.323 35.646 32.475 1.00 0.00 H +ATOM 2157 HB2 GLN H 131 13.823 37.344 32.780 1.00 0.00 H +ATOM 2158 HB3 GLN H 131 13.203 36.605 31.297 1.00 0.00 H +ATOM 2159 HG2 GLN H 131 11.011 37.956 31.792 1.00 0.00 H +ATOM 2160 HG3 GLN H 131 12.003 38.887 32.920 1.00 0.00 H +ATOM 2161 HE21 GLN H 131 12.852 40.743 31.973 1.00 0.00 H +ATOM 2162 HE22 GLN H 131 13.226 40.821 30.237 1.00 0.00 H +ATOM 2163 N ALA H 132 12.948 33.741 32.432 1.00 26.31 N +ATOM 2164 CA ALA H 132 13.742 32.524 32.547 1.00 25.98 C +ATOM 2165 C ALA H 132 15.245 32.839 32.461 1.00 25.04 C +ATOM 2166 O ALA H 132 15.663 33.692 31.681 1.00 27.52 O +ATOM 2167 CB ALA H 132 13.302 31.528 31.476 1.00 24.67 C +ATOM 2168 H ALA H 132 12.420 33.889 31.589 1.00 0.00 H +ATOM 2169 HA ALA H 132 13.546 32.085 33.524 1.00 0.00 H +ATOM 2170 HB1 ALA H 132 13.871 30.603 31.591 1.00 0.00 H +ATOM 2171 HB2 ALA H 132 12.240 31.309 31.588 1.00 0.00 H +ATOM 2172 HB3 ALA H 132 13.494 31.939 30.484 1.00 0.00 H +ATOM 2173 N GLY H 133 16.046 32.161 33.280 1.00 24.32 N +ATOM 2174 CA GLY H 133 17.480 32.412 33.438 1.00 24.26 C +ATOM 2175 C GLY H 133 17.822 33.479 34.483 1.00 24.77 C +ATOM 2176 O GLY H 133 18.916 33.432 35.045 1.00 25.84 O +ATOM 2177 H GLY H 133 15.624 31.464 33.887 1.00 0.00 H +ATOM 2178 HA2 GLY H 133 17.973 31.483 33.724 1.00 0.00 H +ATOM 2179 HA3 GLY H 133 17.897 32.736 32.483 1.00 0.00 H +ATOM 2180 N TYR H 134 16.899 34.388 34.821 1.00 22.87 N +ATOM 2181 CA TYR H 134 17.160 35.393 35.853 1.00 21.45 C +ATOM 2182 C TYR H 134 17.117 34.734 37.220 1.00 19.64 C +ATOM 2183 O TYR H 134 16.206 33.958 37.526 1.00 19.48 O +ATOM 2184 CB TYR H 134 16.159 36.547 35.837 1.00 21.05 C +ATOM 2185 CG TYR H 134 16.218 37.497 34.666 1.00 24.84 C +ATOM 2186 CD1 TYR H 134 16.826 37.149 33.441 1.00 26.14 C +ATOM 2187 CD2 TYR H 134 15.631 38.765 34.828 1.00 27.10 C +ATOM 2188 CE1 TYR H 134 16.765 38.028 32.358 1.00 27.95 C +ATOM 2189 CE2 TYR H 134 15.603 39.666 33.756 1.00 30.75 C +ATOM 2190 CZ TYR H 134 16.131 39.266 32.518 1.00 31.23 C +ATOM 2191 OH TYR H 134 16.055 40.090 31.470 1.00 35.70 O +ATOM 2192 H TYR H 134 15.996 34.388 34.363 1.00 0.00 H +ATOM 2193 HA TYR H 134 18.158 35.810 35.699 1.00 0.00 H +ATOM 2194 HB2 TYR H 134 15.148 36.150 35.911 1.00 0.00 H +ATOM 2195 HB3 TYR H 134 16.341 37.139 36.733 1.00 0.00 H +ATOM 2196 HD1 TYR H 134 17.336 36.214 33.289 1.00 0.00 H +ATOM 2197 HD2 TYR H 134 15.194 39.039 35.777 1.00 0.00 H +ATOM 2198 HE1 TYR H 134 17.179 37.749 31.402 1.00 0.00 H +ATOM 2199 HE2 TYR H 134 15.153 40.641 33.861 1.00 0.00 H +ATOM 2200 HH TYR H 134 15.953 41.010 31.774 1.00 0.00 H +ATOM 2201 N LYS H 135 18.094 35.053 38.061 1.00 18.82 N +ATOM 2202 CA LYS H 135 18.214 34.462 39.387 1.00 19.18 C +ATOM 2203 C LYS H 135 17.468 35.273 40.430 1.00 19.92 C +ATOM 2204 O LYS H 135 17.604 36.491 40.513 1.00 18.43 O +ATOM 2205 CB LYS H 135 19.684 34.269 39.747 1.00 19.38 C +ATOM 2206 CG LYS H 135 20.331 33.235 38.822 1.00 20.45 C +ATOM 2207 CD LYS H 135 21.810 33.124 39.160 1.00 22.28 C +ATOM 2208 CE LYS H 135 22.439 32.078 38.251 1.00 22.82 C +ATOM 2209 NZ LYS H 135 23.887 32.007 38.513 1.00 25.50 N +ATOM 2210 H LYS H 135 18.809 35.706 37.748 1.00 0.00 H +ATOM 2211 HA LYS H 135 17.750 33.481 39.368 1.00 0.00 H +ATOM 2212 HB2 LYS H 135 20.204 35.223 39.658 1.00 0.00 H +ATOM 2213 HB3 LYS H 135 19.758 33.917 40.777 1.00 0.00 H +ATOM 2214 HG2 LYS H 135 19.854 32.266 38.966 1.00 0.00 H +ATOM 2215 HG3 LYS H 135 20.229 33.535 37.778 1.00 0.00 H +ATOM 2216 HD2 LYS H 135 22.286 34.093 39.000 1.00 0.00 H +ATOM 2217 HD3 LYS H 135 21.929 32.826 40.204 1.00 0.00 H +ATOM 2218 HE2 LYS H 135 21.968 31.109 38.449 1.00 0.00 H +ATOM 2219 HE3 LYS H 135 22.247 32.353 37.209 1.00 0.00 H +ATOM 2220 HZ1 LYS H 135 24.313 31.331 37.905 1.00 0.00 H +ATOM 2221 HZ2 LYS H 135 24.305 32.920 38.384 1.00 0.00 H +ATOM 2222 HZ3 LYS H 135 24.063 31.745 39.492 1.00 0.00 H +ATOM 2223 N GLY H 136 16.718 34.571 41.267 1.00 17.37 N +ATOM 2224 CA GLY H 136 16.283 35.079 42.560 1.00 16.71 C +ATOM 2225 C GLY H 136 17.029 34.382 43.683 1.00 17.64 C +ATOM 2226 O GLY H 136 17.858 33.501 43.461 1.00 17.22 O +ATOM 2227 H GLY H 136 16.697 33.564 41.132 1.00 0.00 H +ATOM 2228 HA2 GLY H 136 16.486 36.146 42.643 1.00 0.00 H +ATOM 2229 HA3 GLY H 136 15.217 34.928 42.695 1.00 0.00 H +ATOM 2230 N ARG H 137 16.724 34.788 44.907 1.00 15.30 N +ATOM 2231 CA ARG H 137 17.345 34.298 46.129 1.00 14.45 C +ATOM 2232 C ARG H 137 16.284 33.745 47.063 1.00 14.32 C +ATOM 2233 O ARG H 137 15.277 34.409 47.309 1.00 15.03 O +ATOM 2234 CB ARG H 137 18.143 35.445 46.747 1.00 12.66 C +ATOM 2235 CG ARG H 137 18.746 35.052 48.096 1.00 14.73 C +ATOM 2236 CD ARG H 137 19.529 36.219 48.688 1.00 11.37 C +ATOM 2237 NE ARG H 137 20.819 36.416 48.004 1.00 12.97 N +ATOM 2238 CZ ARG H 137 21.634 37.430 48.221 1.00 16.87 C +ATOM 2239 NH1 ARG H 137 21.284 38.430 48.972 1.00 15.95 N +ATOM 2240 NH2 ARG H 137 22.818 37.478 47.699 1.00 13.24 N +ATOM 2241 H ARG H 137 16.042 35.536 44.990 1.00 0.00 H +ATOM 2242 HA ARG H 137 18.038 33.489 45.895 1.00 0.00 H +ATOM 2243 HB2 ARG H 137 18.942 35.722 46.058 1.00 0.00 H +ATOM 2244 HB3 ARG H 137 17.489 36.305 46.884 1.00 0.00 H +ATOM 2245 HG2 ARG H 137 17.951 34.797 48.796 1.00 0.00 H +ATOM 2246 HG3 ARG H 137 19.397 34.188 47.961 1.00 0.00 H +ATOM 2247 HD2 ARG H 137 18.921 37.123 48.621 1.00 0.00 H +ATOM 2248 HD3 ARG H 137 19.715 36.010 49.742 1.00 0.00 H +ATOM 2249 HE ARG H 137 21.122 35.701 47.345 1.00 0.00 H +ATOM 2250 HH11 ARG H 137 20.359 38.501 49.334 1.00 0.00 H +ATOM 2251 HH12 ARG H 137 21.962 39.185 49.093 1.00 0.00 H +ATOM 2252 HH21 ARG H 137 23.235 36.668 47.268 1.00 0.00 H +ATOM 2253 HH22 ARG H 137 23.459 38.225 47.990 1.00 0.00 H +ATOM 2254 N VAL H 138 16.553 32.568 47.611 1.00 15.42 N +ATOM 2255 CA VAL H 138 15.719 31.892 48.607 1.00 15.39 C +ATOM 2256 C VAL H 138 16.488 31.801 49.915 1.00 14.52 C +ATOM 2257 O VAL H 138 17.688 31.519 49.915 1.00 13.67 O +ATOM 2258 CB VAL H 138 15.291 30.496 48.124 1.00 16.53 C +ATOM 2259 CG1 VAL H 138 14.265 29.861 49.072 1.00 13.96 C +ATOM 2260 CG2 VAL H 138 14.645 30.571 46.742 1.00 18.14 C +ATOM 2261 H VAL H 138 17.428 32.117 47.355 1.00 0.00 H +ATOM 2262 HA VAL H 138 14.817 32.479 48.781 1.00 0.00 H +ATOM 2263 HB VAL H 138 16.166 29.850 48.064 1.00 0.00 H +ATOM 2264 HG11 VAL H 138 13.969 28.885 48.688 1.00 0.00 H +ATOM 2265 HG12 VAL H 138 14.696 29.712 50.059 1.00 0.00 H +ATOM 2266 HG13 VAL H 138 13.387 30.500 49.159 1.00 0.00 H +ATOM 2267 HG21 VAL H 138 14.337 29.574 46.442 1.00 0.00 H +ATOM 2268 HG22 VAL H 138 13.781 31.232 46.782 1.00 0.00 H +ATOM 2269 HG23 VAL H 138 15.357 30.931 46.000 1.00 0.00 H +ATOM 2270 N THR H 139 15.805 32.049 51.031 1.00 15.11 N +ATOM 2271 CA THR H 139 16.386 31.981 52.378 1.00 16.50 C +ATOM 2272 C THR H 139 15.494 31.213 53.346 1.00 14.60 C +ATOM 2273 O THR H 139 14.269 31.312 53.283 1.00 13.56 O +ATOM 2274 CB THR H 139 16.714 33.375 52.945 1.00 15.29 C +ATOM 2275 OG1 THR H 139 15.655 34.303 52.858 1.00 17.51 O +ATOM 2276 CG2 THR H 139 17.897 34.022 52.237 1.00 16.35 C +ATOM 2277 H THR H 139 14.830 32.306 50.957 1.00 0.00 H +ATOM 2278 HA THR H 139 17.316 31.423 52.310 1.00 0.00 H +ATOM 2279 HB THR H 139 16.972 33.268 53.997 1.00 0.00 H +ATOM 2280 HG1 THR H 139 14.972 34.038 53.506 1.00 0.00 H +ATOM 2281 HG21 THR H 139 18.117 34.974 52.715 1.00 0.00 H +ATOM 2282 HG22 THR H 139 18.762 33.374 52.333 1.00 0.00 H +ATOM 2283 HG23 THR H 139 17.677 34.175 51.181 1.00 0.00 H +ATOM 2284 N GLY H 140 16.104 30.468 54.270 1.00 16.19 N +ATOM 2285 CA GLY H 140 15.355 29.686 55.253 1.00 14.21 C +ATOM 2286 C GLY H 140 16.221 28.865 56.206 1.00 13.08 C +ATOM 2287 O GLY H 140 17.441 28.764 56.055 1.00 13.54 O +ATOM 2288 H GLY H 140 17.118 30.403 54.270 1.00 0.00 H +ATOM 2289 HA2 GLY H 140 14.741 30.359 55.850 1.00 0.00 H +ATOM 2290 HA3 GLY H 140 14.680 29.010 54.731 1.00 0.00 H +ATOM 2291 N TRP H 141 15.573 28.321 57.237 1.00 17.66 N +ATOM 2292 CA TRP H 141 16.184 27.436 58.236 1.00 21.79 C +ATOM 2293 C TRP H 141 15.779 25.966 58.051 1.00 25.90 C +ATOM 2294 O TRP H 141 15.974 25.155 58.961 1.00 25.79 O +ATOM 2295 CB TRP H 141 15.846 27.914 59.653 1.00 18.93 C +ATOM 2296 CG TRP H 141 16.329 29.271 60.047 1.00 20.69 C +ATOM 2297 CD1 TRP H 141 17.579 29.572 60.466 1.00 20.04 C +ATOM 2298 CD2 TRP H 141 15.594 30.528 60.044 1.00 19.45 C +ATOM 2299 NE1 TRP H 141 17.652 30.911 60.789 1.00 20.76 N +ATOM 2300 CE2 TRP H 141 16.457 31.551 60.538 1.00 19.24 C +ATOM 2301 CE3 TRP H 141 14.283 30.905 59.677 1.00 17.65 C +ATOM 2302 CZ2 TRP H 141 16.043 32.882 60.661 1.00 18.58 C +ATOM 2303 CZ3 TRP H 141 13.860 32.242 59.794 1.00 17.85 C +ATOM 2304 CH2 TRP H 141 14.732 33.227 60.293 1.00 17.66 C +ATOM 2305 H TRP H 141 14.569 28.424 57.258 1.00 0.00 H +ATOM 2306 HA TRP H 141 17.268 27.468 58.121 1.00 0.00 H +ATOM 2307 HB2 TRP H 141 14.763 27.888 59.777 1.00 0.00 H +ATOM 2308 HB3 TRP H 141 16.271 27.214 60.366 1.00 0.00 H +ATOM 2309 HD1 TRP H 141 18.399 28.868 60.533 1.00 0.00 H +ATOM 2310 HE1 TRP H 141 18.505 31.369 61.108 1.00 0.00 H +ATOM 2311 HE3 TRP H 141 13.603 30.154 59.301 1.00 0.00 H +ATOM 2312 HZ2 TRP H 141 16.735 33.635 61.006 1.00 0.00 H +ATOM 2313 HZ3 TRP H 141 12.854 32.512 59.507 1.00 0.00 H +ATOM 2314 HH2 TRP H 141 14.401 34.254 60.377 1.00 0.00 H +ATOM 2315 N GLY H 142 15.183 25.629 56.906 1.00 26.11 N +ATOM 2316 CA GLY H 142 14.769 24.279 56.568 1.00 25.60 C +ATOM 2317 C GLY H 142 15.942 23.322 56.384 1.00 26.32 C +ATOM 2318 O GLY H 142 17.117 23.695 56.452 1.00 23.86 O +ATOM 2319 H GLY H 142 15.054 26.325 56.173 1.00 0.00 H +ATOM 2320 HA2 GLY H 142 14.128 23.893 57.359 1.00 0.00 H +ATOM 2321 HA3 GLY H 142 14.191 24.297 55.644 1.00 0.00 H +ATOM 2322 N ASN H 143 15.610 22.055 56.166 1.00 26.02 N +ATOM 2323 CA ASN H 143 16.574 20.962 56.116 1.00 30.19 C +ATOM 2324 C ASN H 143 17.626 21.172 55.014 1.00 30.15 C +ATOM 2325 O ASN H 143 17.365 21.770 53.967 1.00 30.18 O +ATOM 2326 CB ASN H 143 15.833 19.618 55.986 1.00 34.72 C +ATOM 2327 CG ASN H 143 14.901 19.260 57.138 1.00 38.14 C +ATOM 2328 OD1 ASN H 143 14.262 18.234 57.145 1.00 42.80 O +ATOM 2329 ND2 ASN H 143 14.775 20.054 58.178 1.00 40.24 N +ATOM 2330 H ASN H 143 14.623 21.845 56.019 1.00 0.00 H +ATOM 2331 HA ASN H 143 17.115 20.951 57.063 1.00 0.00 H +ATOM 2332 HB2 ASN H 143 15.242 19.616 55.069 1.00 0.00 H +ATOM 2333 HB3 ASN H 143 16.563 18.812 55.910 1.00 0.00 H +ATOM 2334 HD21 ASN H 143 15.115 20.991 58.105 1.00 0.00 H +ATOM 2335 HD22 ASN H 143 13.995 19.791 58.757 1.00 0.00 H +ATOM 2336 N LEU H 144 18.839 20.691 55.287 1.00 29.57 N +ATOM 2337 CA LEU H 144 19.996 20.762 54.388 1.00 31.82 C +ATOM 2338 C LEU H 144 20.014 19.645 53.335 1.00 34.16 C +ATOM 2339 O LEU H 144 20.827 19.684 52.416 1.00 32.56 O +ATOM 2340 CB LEU H 144 21.283 20.703 55.230 1.00 32.69 C +ATOM 2341 CG LEU H 144 21.485 21.887 56.191 1.00 33.90 C +ATOM 2342 CD1 LEU H 144 22.731 21.637 57.043 1.00 32.39 C +ATOM 2343 CD2 LEU H 144 21.658 23.201 55.432 1.00 32.10 C +ATOM 2344 H LEU H 144 18.962 20.225 56.178 1.00 0.00 H +ATOM 2345 HA LEU H 144 19.973 21.700 53.840 1.00 0.00 H +ATOM 2346 HB2 LEU H 144 21.273 19.777 55.806 1.00 0.00 H +ATOM 2347 HB3 LEU H 144 22.138 20.665 54.553 1.00 0.00 H +ATOM 2348 HG LEU H 144 20.634 21.968 56.865 1.00 0.00 H +ATOM 2349 HD11 LEU H 144 22.868 22.466 57.737 1.00 0.00 H +ATOM 2350 HD12 LEU H 144 22.613 20.717 57.611 1.00 0.00 H +ATOM 2351 HD13 LEU H 144 23.609 21.570 56.399 1.00 0.00 H +ATOM 2352 HD21 LEU H 144 22.048 23.979 56.082 1.00 0.00 H +ATOM 2353 HD22 LEU H 144 22.358 23.075 54.605 1.00 0.00 H +ATOM 2354 HD23 LEU H 144 20.698 23.525 55.031 1.00 0.00 H +ATOM 2355 N LYS H 145 19.178 18.617 53.510 1.00 36.59 N +ATOM 2356 CA LYS H 145 19.070 17.405 52.686 1.00 41.44 C +ATOM 2357 C LYS H 145 17.644 16.869 52.792 1.00 41.58 C +ATOM 2358 O LYS H 145 16.996 17.110 53.803 1.00 39.31 O +ATOM 2359 CB LYS H 145 20.052 16.325 53.181 1.00 45.52 C +ATOM 2360 CG LYS H 145 21.520 16.709 52.965 1.00 52.33 C +ATOM 2361 CD LYS H 145 22.468 15.604 53.425 1.00 57.23 C +ATOM 2362 CE LYS H 145 23.888 16.056 53.079 1.00 61.23 C +ATOM 2363 NZ LYS H 145 24.896 15.071 53.528 1.00 63.69 N +ATOM 2364 H LYS H 145 18.493 18.700 54.251 1.00 0.00 H +ATOM 2365 HA LYS H 145 19.272 17.651 51.641 1.00 0.00 H +ATOM 2366 HB2 LYS H 145 19.875 16.140 54.243 1.00 0.00 H +ATOM 2367 HB3 LYS H 145 19.854 15.400 52.637 1.00 0.00 H +ATOM 2368 HG2 LYS H 145 21.681 16.910 51.905 1.00 0.00 H +ATOM 2369 HG3 LYS H 145 21.756 17.601 53.543 1.00 0.00 H +ATOM 2370 HD2 LYS H 145 22.359 15.460 54.502 1.00 0.00 H +ATOM 2371 HD3 LYS H 145 22.228 14.676 52.901 1.00 0.00 H +ATOM 2372 HE2 LYS H 145 23.948 16.192 51.992 1.00 0.00 H +ATOM 2373 HE3 LYS H 145 24.068 17.036 53.535 1.00 0.00 H +ATOM 2374 HZ1 LYS H 145 25.816 15.383 53.241 1.00 0.00 H +ATOM 2375 HZ2 LYS H 145 24.857 14.966 54.530 1.00 0.00 H +ATOM 2376 HZ3 LYS H 145 24.708 14.180 53.086 1.00 0.00 H +ATOM 2377 N GLU H 146 17.198 16.110 51.793 1.00 43.88 N +ATOM 2378 CA GLU H 146 15.853 15.508 51.782 1.00 47.08 C +ATOM 2379 C GLU H 146 15.631 14.468 52.896 1.00 46.84 C +ATOM 2380 O GLU H 146 14.538 14.358 53.442 1.00 48.81 O +ATOM 2381 CB GLU H 146 15.616 14.867 50.399 1.00 47.41 C +ATOM 2382 CG GLU H 146 14.243 14.180 50.296 1.00 0.00 C +ATOM 2383 CD GLU H 146 13.947 13.566 48.923 1.00 0.00 C +ATOM 2384 OE1 GLU H 146 13.295 12.501 48.874 1.00 0.00 O +ATOM 2385 OE2 GLU H 146 14.292 14.154 47.875 1.00 0.00 O +ATOM 2386 H GLU H 146 17.755 16.028 50.958 1.00 0.00 H +ATOM 2387 HA GLU H 146 15.108 16.293 51.929 1.00 0.00 H +ATOM 2388 HB2 GLU H 146 15.686 15.644 49.638 1.00 0.00 H +ATOM 2389 HB3 GLU H 146 16.394 14.125 50.209 1.00 0.00 H +ATOM 2390 HG2 GLU H 146 14.187 13.380 51.035 1.00 0.00 H +ATOM 2391 HG3 GLU H 146 13.468 14.915 50.527 1.00 0.00 H +ATOM 2392 N THR H 147 16.642 13.657 53.215 1.00 0.00 N +ATOM 2393 CA THR H 147 16.487 12.578 54.201 1.00 0.00 C +ATOM 2394 C THR H 147 16.304 13.131 55.612 1.00 0.00 C +ATOM 2395 O THR H 147 16.897 14.152 55.960 1.00 0.00 O +ATOM 2396 CB THR H 147 17.691 11.624 54.209 1.00 0.00 C +ATOM 2397 OG1 THR H 147 18.859 12.299 54.627 1.00 0.00 O +ATOM 2398 CG2 THR H 147 17.985 11.004 52.843 1.00 0.00 C +ATOM 2399 H THR H 147 17.539 13.805 52.788 1.00 0.00 H +ATOM 2400 HA THR H 147 15.592 12.010 53.945 1.00 0.00 H +ATOM 2401 HB THR H 147 17.480 10.815 54.911 1.00 0.00 H +ATOM 2402 HG1 THR H 147 18.602 12.843 55.386 1.00 0.00 H +ATOM 2403 HG21 THR H 147 18.763 10.249 52.952 1.00 0.00 H +ATOM 2404 HG22 THR H 147 17.086 10.533 52.445 1.00 0.00 H +ATOM 2405 HG23 THR H 147 18.328 11.770 52.149 1.00 0.00 H +ATOM 2406 N TRP H 148 15.621 12.363 56.465 1.00 0.00 N +ATOM 2407 CA TRP H 148 15.516 12.630 57.899 1.00 0.00 C +ATOM 2408 C TRP H 148 16.860 12.962 58.561 1.00 0.00 C +ATOM 2409 O TRP H 148 17.923 12.485 58.152 1.00 0.00 O +ATOM 2410 CB TRP H 148 14.875 11.421 58.591 1.00 0.00 C +ATOM 2411 CG TRP H 148 13.462 11.162 58.180 1.00 0.00 C +ATOM 2412 CD1 TRP H 148 13.016 10.131 57.426 1.00 0.00 C +ATOM 2413 CD2 TRP H 148 12.291 11.978 58.483 1.00 0.00 C +ATOM 2414 NE1 TRP H 148 11.652 10.255 57.241 1.00 0.00 N +ATOM 2415 CE2 TRP H 148 11.152 11.374 57.873 1.00 0.00 C +ATOM 2416 CE3 TRP H 148 12.085 13.178 59.198 1.00 0.00 C +ATOM 2417 CZ2 TRP H 148 9.869 11.930 57.968 1.00 0.00 C +ATOM 2418 CZ3 TRP H 148 10.803 13.751 59.288 1.00 0.00 C +ATOM 2419 CH2 TRP H 148 9.699 13.132 58.676 1.00 0.00 C +ATOM 2420 H TRP H 148 15.092 11.587 56.102 1.00 0.00 H +ATOM 2421 HA TRP H 148 14.860 13.493 58.025 1.00 0.00 H +ATOM 2422 HB2 TRP H 148 15.480 10.535 58.392 1.00 0.00 H +ATOM 2423 HB3 TRP H 148 14.881 11.588 59.669 1.00 0.00 H +ATOM 2424 HD1 TRP H 148 13.637 9.342 57.023 1.00 0.00 H +ATOM 2425 HE1 TRP H 148 11.100 9.630 56.673 1.00 0.00 H +ATOM 2426 HE3 TRP H 148 12.922 13.680 59.653 1.00 0.00 H +ATOM 2427 HZ2 TRP H 148 9.029 11.465 57.477 1.00 0.00 H +ATOM 2428 HZ3 TRP H 148 10.665 14.696 59.798 1.00 0.00 H +ATOM 2429 HH2 TRP H 148 8.727 13.606 58.725 1.00 0.00 H +ATOM 2430 N THR H 149 16.787 13.778 59.614 1.00 0.00 N +ATOM 2431 CA THR H 149 17.950 14.217 60.391 1.00 0.00 C +ATOM 2432 C THR H 149 18.768 13.037 60.926 1.00 0.00 C +ATOM 2433 O THR H 149 18.238 11.977 61.259 1.00 0.00 O +ATOM 2434 CB THR H 149 17.515 15.168 61.517 1.00 0.00 C +ATOM 2435 OG1 THR H 149 18.636 15.799 62.083 1.00 0.00 O +ATOM 2436 CG2 THR H 149 16.767 14.484 62.662 1.00 0.00 C +ATOM 2437 H THR H 149 15.876 14.111 59.887 1.00 0.00 H +ATOM 2438 HA THR H 149 18.595 14.785 59.722 1.00 0.00 H +ATOM 2439 HB THR H 149 16.869 15.938 61.092 1.00 0.00 H +ATOM 2440 HG1 THR H 149 18.360 16.151 62.935 1.00 0.00 H +ATOM 2441 HG21 THR H 149 16.387 15.236 63.354 1.00 0.00 H +ATOM 2442 HG22 THR H 149 15.923 13.917 62.271 1.00 0.00 H +ATOM 2443 HG23 THR H 149 17.429 13.806 63.202 1.00 0.00 H +ATOM 2444 N ALA H 149A 20.083 13.215 61.018 1.00 0.00 N +ATOM 2445 CA ALA H 149A 20.973 12.234 61.617 1.00 0.00 C +ATOM 2446 C ALA H 149A 20.968 12.351 63.149 1.00 0.00 C +ATOM 2447 O ALA H 149A 20.933 13.450 63.698 1.00 0.00 O +ATOM 2448 CB ALA H 149A 22.383 12.435 61.051 1.00 0.00 C +ATOM 2449 H ALA H 149A 20.441 14.148 60.841 1.00 0.00 H +ATOM 2450 HA ALA H 149A 20.627 11.236 61.342 1.00 0.00 H +ATOM 2451 HB1 ALA H 149A 23.043 11.651 61.424 1.00 0.00 H +ATOM 2452 HB2 ALA H 149A 22.350 12.387 59.962 1.00 0.00 H +ATOM 2453 HB3 ALA H 149A 22.759 13.408 61.362 1.00 0.00 H +ATOM 2454 N ASN H 149B 21.172 11.227 63.845 1.00 0.00 N +ATOM 2455 CA ASN H 149B 21.227 11.183 65.316 1.00 0.00 C +ATOM 2456 C ASN H 149B 22.311 12.083 65.945 1.00 0.00 C +ATOM 2457 O ASN H 149B 22.238 12.405 67.123 1.00 0.00 O +ATOM 2458 CB ASN H 149B 21.446 9.726 65.770 1.00 0.00 C +ATOM 2459 CG ASN H 149B 20.328 8.779 65.375 1.00 0.00 C +ATOM 2460 OD1 ASN H 149B 19.225 9.166 65.053 1.00 0.00 O +ATOM 2461 ND2 ASN H 149B 20.586 7.493 65.352 1.00 0.00 N +ATOM 2462 H ASN H 149B 21.069 10.352 63.354 1.00 0.00 H +ATOM 2463 HA ASN H 149B 20.267 11.530 65.708 1.00 0.00 H +ATOM 2464 HB2 ASN H 149B 22.386 9.358 65.362 1.00 0.00 H +ATOM 2465 HB3 ASN H 149B 21.516 9.704 66.858 1.00 0.00 H +ATOM 2466 HD21 ASN H 149B 21.467 7.132 65.658 1.00 0.00 H +ATOM 2467 HD22 ASN H 149B 19.806 6.907 65.104 1.00 0.00 H +ATOM 2468 N VAL H 149C 23.329 12.484 65.176 1.00 0.00 N +ATOM 2469 CA VAL H 149C 24.394 13.408 65.610 1.00 0.00 C +ATOM 2470 C VAL H 149C 24.018 14.896 65.468 1.00 0.00 C +ATOM 2471 O VAL H 149C 24.891 15.753 65.566 1.00 0.00 O +ATOM 2472 CB VAL H 149C 25.721 13.099 64.886 1.00 0.00 C +ATOM 2473 CG1 VAL H 149C 26.180 11.654 65.123 1.00 0.00 C +ATOM 2474 CG2 VAL H 149C 25.635 13.335 63.370 1.00 0.00 C +ATOM 2475 H VAL H 149C 23.308 12.197 64.212 1.00 0.00 H +ATOM 2476 HA VAL H 149C 24.564 13.250 66.676 1.00 0.00 H +ATOM 2477 HB VAL H 149C 26.498 13.751 65.286 1.00 0.00 H +ATOM 2478 HG11 VAL H 149C 27.175 11.508 64.703 1.00 0.00 H +ATOM 2479 HG12 VAL H 149C 26.225 11.459 66.196 1.00 0.00 H +ATOM 2480 HG13 VAL H 149C 25.491 10.946 64.663 1.00 0.00 H +ATOM 2481 HG21 VAL H 149C 26.614 13.170 62.924 1.00 0.00 H +ATOM 2482 HG22 VAL H 149C 24.917 12.651 62.918 1.00 0.00 H +ATOM 2483 HG23 VAL H 149C 25.326 14.358 63.177 1.00 0.00 H +ATOM 2484 N GLY H 149D 22.758 15.216 65.153 1.00 0.00 N +ATOM 2485 CA GLY H 149D 22.256 16.587 64.976 1.00 0.00 C +ATOM 2486 C GLY H 149D 22.491 17.202 63.588 1.00 0.00 C +ATOM 2487 O GLY H 149D 22.093 18.338 63.339 1.00 0.00 O +ATOM 2488 H GLY H 149D 22.078 14.468 65.059 1.00 0.00 H +ATOM 2489 HA2 GLY H 149D 21.181 16.587 65.159 1.00 0.00 H +ATOM 2490 HA3 GLY H 149D 22.722 17.239 65.715 1.00 0.00 H +ATOM 2491 N LYS H 149E 23.129 16.477 62.659 1.00 0.00 N +ATOM 2492 CA LYS H 149E 23.283 16.917 61.260 1.00 0.00 C +ATOM 2493 C LYS H 149E 21.965 16.767 60.499 1.00 0.00 C +ATOM 2494 O LYS H 149E 21.304 15.746 60.625 1.00 0.00 O +ATOM 2495 CB LYS H 149E 24.374 16.115 60.538 1.00 0.00 C +ATOM 2496 CG LYS H 149E 25.792 16.432 61.027 1.00 0.00 C +ATOM 2497 CD LYS H 149E 26.809 15.562 60.276 1.00 0.00 C +ATOM 2498 CE LYS H 149E 28.223 15.824 60.806 1.00 0.00 C +ATOM 2499 NZ LYS H 149E 29.244 15.042 60.064 1.00 0.00 N +ATOM 2500 H LYS H 149E 23.345 15.526 62.907 1.00 0.00 H +ATOM 2501 HA LYS H 149E 23.547 17.976 61.256 1.00 0.00 H +ATOM 2502 HB2 LYS H 149E 24.177 15.050 60.663 1.00 0.00 H +ATOM 2503 HB3 LYS H 149E 24.324 16.342 59.471 1.00 0.00 H +ATOM 2504 HG2 LYS H 149E 26.009 17.485 60.842 1.00 0.00 H +ATOM 2505 HG3 LYS H 149E 25.868 16.246 62.098 1.00 0.00 H +ATOM 2506 HD2 LYS H 149E 26.557 14.509 60.418 1.00 0.00 H +ATOM 2507 HD3 LYS H 149E 26.764 15.802 59.212 1.00 0.00 H +ATOM 2508 HE2 LYS H 149E 28.434 16.896 60.721 1.00 0.00 H +ATOM 2509 HE3 LYS H 149E 28.247 15.568 61.871 1.00 0.00 H +ATOM 2510 HZ1 LYS H 149E 30.164 15.215 60.453 1.00 0.00 H +ATOM 2511 HZ2 LYS H 149E 29.053 14.050 60.129 1.00 0.00 H +ATOM 2512 HZ3 LYS H 149E 29.262 15.313 59.089 1.00 0.00 H +ATOM 2513 N GLY H 150 21.666 17.717 59.618 1.00 50.21 N +ATOM 2514 CA GLY H 150 20.470 17.708 58.762 1.00 49.23 C +ATOM 2515 C GLY H 150 19.707 19.028 58.812 1.00 48.58 C +ATOM 2516 O GLY H 150 19.086 19.418 57.830 1.00 48.97 O +ATOM 2517 H GLY H 150 22.260 18.531 59.585 1.00 0.00 H +ATOM 2518 HA2 GLY H 150 20.757 17.512 57.728 1.00 0.00 H +ATOM 2519 HA3 GLY H 150 19.783 16.923 59.082 1.00 0.00 H +ATOM 2520 N GLN H 151 19.839 19.768 59.911 1.00 47.23 N +ATOM 2521 CA GLN H 151 19.312 21.120 60.063 1.00 46.30 C +ATOM 2522 C GLN H 151 20.468 22.119 60.234 1.00 44.14 C +ATOM 2523 O GLN H 151 21.464 21.780 60.880 1.00 44.71 O +ATOM 2524 CB GLN H 151 18.389 21.163 61.280 1.00 49.26 C +ATOM 2525 CG GLN H 151 17.182 20.212 61.209 1.00 56.56 C +ATOM 2526 CD GLN H 151 16.465 20.139 62.554 1.00 61.85 C +ATOM 2527 OE1 GLN H 151 17.077 20.088 63.608 1.00 63.64 O +ATOM 2528 NE2 GLN H 151 15.153 20.184 62.587 1.00 63.63 N +ATOM 2529 H GLN H 151 20.363 19.392 60.689 1.00 0.00 H +ATOM 2530 HA GLN H 151 18.729 21.389 59.182 1.00 0.00 H +ATOM 2531 HB2 GLN H 151 18.991 20.908 62.152 1.00 0.00 H +ATOM 2532 HB3 GLN H 151 18.015 22.180 61.393 1.00 0.00 H +ATOM 2533 HG2 GLN H 151 16.496 20.565 60.439 1.00 0.00 H +ATOM 2534 HG3 GLN H 151 17.497 19.202 60.952 1.00 0.00 H +ATOM 2535 HE21 GLN H 151 14.612 20.157 61.741 1.00 0.00 H +ATOM 2536 HE22 GLN H 151 14.729 20.007 63.485 1.00 0.00 H +ATOM 2537 N PRO H 152 20.363 23.346 59.700 1.00 39.27 N +ATOM 2538 CA PRO H 152 21.401 24.357 59.857 1.00 33.85 C +ATOM 2539 C PRO H 152 21.399 24.962 61.268 1.00 28.97 C +ATOM 2540 O PRO H 152 20.378 24.963 61.961 1.00 27.21 O +ATOM 2541 CB PRO H 152 21.072 25.402 58.798 1.00 33.23 C +ATOM 2542 CG PRO H 152 19.545 25.360 58.719 1.00 33.00 C +ATOM 2543 CD PRO H 152 19.248 23.875 58.922 1.00 36.70 C +ATOM 2544 HA PRO H 152 22.384 23.932 59.651 1.00 0.00 H +ATOM 2545 HB2 PRO H 152 21.498 25.103 57.845 1.00 0.00 H +ATOM 2546 HB3 PRO H 152 21.452 26.375 59.081 1.00 0.00 H +ATOM 2547 HG2 PRO H 152 19.175 25.717 57.758 1.00 0.00 H +ATOM 2548 HG3 PRO H 152 19.114 25.939 59.537 1.00 0.00 H +ATOM 2549 HD2 PRO H 152 19.213 23.377 57.953 1.00 0.00 H +ATOM 2550 HD3 PRO H 152 18.297 23.751 59.441 1.00 0.00 H +ATOM 2551 N SER H 153 22.528 25.520 61.705 1.00 27.40 N +ATOM 2552 CA SER H 153 22.591 26.348 62.922 1.00 29.98 C +ATOM 2553 C SER H 153 22.182 27.802 62.651 1.00 28.54 C +ATOM 2554 O SER H 153 21.703 28.485 63.555 1.00 28.81 O +ATOM 2555 CB SER H 153 24.010 26.304 63.493 1.00 30.03 C +ATOM 2556 OG SER H 153 24.923 26.756 62.513 1.00 35.27 O +ATOM 2557 H SER H 153 23.357 25.488 61.125 1.00 0.00 H +ATOM 2558 HA SER H 153 21.912 25.949 63.676 1.00 0.00 H +ATOM 2559 HB2 SER H 153 24.069 26.943 64.375 1.00 0.00 H +ATOM 2560 HB3 SER H 153 24.256 25.279 63.776 1.00 0.00 H +ATOM 2561 HG SER H 153 25.823 26.750 62.855 1.00 0.00 H +ATOM 2562 N VAL H 154 22.333 28.259 61.407 1.00 27.30 N +ATOM 2563 CA VAL H 154 22.201 29.647 60.947 1.00 26.88 C +ATOM 2564 C VAL H 154 21.350 29.706 59.675 1.00 25.24 C +ATOM 2565 O VAL H 154 21.274 28.726 58.936 1.00 24.27 O +ATOM 2566 CB VAL H 154 23.624 30.234 60.769 1.00 27.27 C +ATOM 2567 CG1 VAL H 154 23.784 31.247 59.634 1.00 31.75 C +ATOM 2568 CG2 VAL H 154 24.050 30.895 62.087 1.00 29.65 C +ATOM 2569 H VAL H 154 22.716 27.617 60.728 1.00 0.00 H +ATOM 2570 HA VAL H 154 21.676 30.231 61.699 1.00 0.00 H +ATOM 2571 HB VAL H 154 24.321 29.421 60.560 1.00 0.00 H +ATOM 2572 HG11 VAL H 154 24.793 31.657 59.640 1.00 0.00 H +ATOM 2573 HG12 VAL H 154 23.647 30.746 58.675 1.00 0.00 H +ATOM 2574 HG13 VAL H 154 23.057 32.049 59.731 1.00 0.00 H +ATOM 2575 HG21 VAL H 154 25.071 31.264 61.994 1.00 0.00 H +ATOM 2576 HG22 VAL H 154 23.379 31.722 62.320 1.00 0.00 H +ATOM 2577 HG23 VAL H 154 24.017 30.162 62.892 1.00 0.00 H +ATOM 2578 N LEU H 155 20.688 30.837 59.424 1.00 24.02 N +ATOM 2579 CA LEU H 155 19.901 31.081 58.214 1.00 21.22 C +ATOM 2580 C LEU H 155 20.720 30.747 56.961 1.00 19.43 C +ATOM 2581 O LEU H 155 21.833 31.241 56.809 1.00 20.00 O +ATOM 2582 CB LEU H 155 19.450 32.556 58.211 1.00 18.24 C +ATOM 2583 CG LEU H 155 18.589 32.957 56.998 1.00 18.53 C +ATOM 2584 CD1 LEU H 155 17.219 32.283 57.043 1.00 13.65 C +ATOM 2585 CD2 LEU H 155 18.374 34.470 56.983 1.00 20.74 C +ATOM 2586 H LEU H 155 20.780 31.599 60.085 1.00 0.00 H +ATOM 2587 HA LEU H 155 19.024 30.433 58.236 1.00 0.00 H +ATOM 2588 HB2 LEU H 155 18.894 32.769 59.123 1.00 0.00 H +ATOM 2589 HB3 LEU H 155 20.343 33.182 58.220 1.00 0.00 H +ATOM 2590 HG LEU H 155 19.092 32.680 56.072 1.00 0.00 H +ATOM 2591 HD11 LEU H 155 16.625 32.588 56.183 1.00 0.00 H +ATOM 2592 HD12 LEU H 155 17.340 31.206 57.017 1.00 0.00 H +ATOM 2593 HD13 LEU H 155 16.697 32.557 57.957 1.00 0.00 H +ATOM 2594 HD21 LEU H 155 17.765 34.745 56.122 1.00 0.00 H +ATOM 2595 HD22 LEU H 155 17.873 34.788 57.898 1.00 0.00 H +ATOM 2596 HD23 LEU H 155 19.337 34.975 56.911 1.00 0.00 H +ATOM 2597 N GLN H 156 20.175 29.913 56.079 1.00 18.94 N +ATOM 2598 CA GLN H 156 20.817 29.553 54.817 1.00 19.36 C +ATOM 2599 C GLN H 156 20.293 30.418 53.669 1.00 19.91 C +ATOM 2600 O GLN H 156 19.167 30.924 53.719 1.00 19.58 O +ATOM 2601 CB GLN H 156 20.595 28.065 54.520 1.00 19.59 C +ATOM 2602 CG GLN H 156 21.155 27.126 55.596 1.00 19.72 C +ATOM 2603 CD GLN H 156 22.669 27.231 55.739 1.00 19.57 C +ATOM 2604 OE1 GLN H 156 23.414 26.798 54.878 1.00 21.71 O +ATOM 2605 NE2 GLN H 156 23.152 27.779 56.831 1.00 20.62 N +ATOM 2606 H GLN H 156 19.242 29.553 56.243 1.00 0.00 H +ATOM 2607 HA GLN H 156 21.890 29.723 54.897 1.00 0.00 H +ATOM 2608 HB2 GLN H 156 19.523 27.888 54.440 1.00 0.00 H +ATOM 2609 HB3 GLN H 156 21.061 27.817 53.564 1.00 0.00 H +ATOM 2610 HG2 GLN H 156 20.676 27.337 56.552 1.00 0.00 H +ATOM 2611 HG3 GLN H 156 20.909 26.102 55.322 1.00 0.00 H +ATOM 2612 HE21 GLN H 156 22.541 28.199 57.513 1.00 0.00 H +ATOM 2613 HE22 GLN H 156 24.173 27.892 56.893 1.00 0.00 H +ATOM 2614 N VAL H 157 21.099 30.543 52.617 1.00 20.78 N +ATOM 2615 CA VAL H 157 20.781 31.266 51.384 1.00 21.10 C +ATOM 2616 C VAL H 157 21.202 30.468 50.156 1.00 20.89 C +ATOM 2617 O VAL H 157 22.266 29.853 50.148 1.00 21.36 O +ATOM 2618 CB VAL H 157 21.420 32.667 51.402 1.00 18.91 C +ATOM 2619 CG1 VAL H 157 22.950 32.685 51.526 1.00 20.11 C +ATOM 2620 CG2 VAL H 157 21.044 33.471 50.156 1.00 16.71 C +ATOM 2621 H VAL H 157 22.033 30.141 52.688 1.00 0.00 H +ATOM 2622 HA VAL H 157 19.702 31.395 51.332 1.00 0.00 H +ATOM 2623 HB VAL H 157 21.009 33.184 52.266 1.00 0.00 H +ATOM 2624 HG11 VAL H 157 23.330 33.703 51.457 1.00 0.00 H +ATOM 2625 HG12 VAL H 157 23.247 32.282 52.492 1.00 0.00 H +ATOM 2626 HG13 VAL H 157 23.410 32.093 50.735 1.00 0.00 H +ATOM 2627 HG21 VAL H 157 21.423 34.486 50.244 1.00 0.00 H +ATOM 2628 HG22 VAL H 157 21.480 33.025 49.262 1.00 0.00 H +ATOM 2629 HG23 VAL H 157 19.960 33.488 50.067 1.00 0.00 H +ATOM 2630 N VAL H 158 20.391 30.520 49.099 1.00 19.66 N +ATOM 2631 CA VAL H 158 20.737 29.991 47.775 1.00 19.95 C +ATOM 2632 C VAL H 158 20.166 30.892 46.677 1.00 18.36 C +ATOM 2633 O VAL H 158 19.066 31.430 46.818 1.00 18.60 O +ATOM 2634 CB VAL H 158 20.300 28.517 47.645 1.00 20.06 C +ATOM 2635 CG1 VAL H 158 18.777 28.337 47.596 1.00 18.14 C +ATOM 2636 CG2 VAL H 158 20.922 27.862 46.413 1.00 19.98 C +ATOM 2637 H VAL H 158 19.494 30.988 49.196 1.00 0.00 H +ATOM 2638 HA VAL H 158 21.823 30.011 47.680 1.00 0.00 H +ATOM 2639 HB VAL H 158 20.675 27.979 48.515 1.00 0.00 H +ATOM 2640 HG11 VAL H 158 18.537 27.274 47.544 1.00 0.00 H +ATOM 2641 HG12 VAL H 158 18.327 28.754 48.496 1.00 0.00 H +ATOM 2642 HG13 VAL H 158 18.355 28.830 46.723 1.00 0.00 H +ATOM 2643 HG21 VAL H 158 20.697 26.797 46.435 1.00 0.00 H +ATOM 2644 HG22 VAL H 158 20.525 28.291 45.494 1.00 0.00 H +ATOM 2645 HG23 VAL H 158 22.007 27.969 46.435 1.00 0.00 H +ATOM 2646 N ASN H 159 20.923 31.082 45.594 1.00 18.68 N +ATOM 2647 CA ASN H 159 20.489 31.834 44.416 1.00 19.52 C +ATOM 2648 C ASN H 159 20.113 30.859 43.287 1.00 19.15 C +ATOM 2649 O ASN H 159 20.950 30.055 42.869 1.00 21.01 O +ATOM 2650 CB ASN H 159 21.598 32.795 43.963 1.00 19.20 C +ATOM 2651 CG ASN H 159 22.095 33.782 45.010 1.00 20.05 C +ATOM 2652 OD1 ASN H 159 21.382 34.295 45.870 1.00 20.59 O +ATOM 2653 ND2 ASN H 159 23.366 34.095 44.942 1.00 21.25 N +ATOM 2654 H ASN H 159 21.790 30.571 45.520 1.00 0.00 H +ATOM 2655 HA ASN H 159 19.614 32.428 44.670 1.00 0.00 H +ATOM 2656 HB2 ASN H 159 22.448 32.200 43.626 1.00 0.00 H +ATOM 2657 HB3 ASN H 159 21.245 33.361 43.104 1.00 0.00 H +ATOM 2658 HD21 ASN H 159 23.959 33.670 44.217 1.00 0.00 H +ATOM 2659 HD22 ASN H 159 23.734 34.789 45.566 1.00 0.00 H +ATOM 2660 N LEU H 160 18.883 30.942 42.772 1.00 17.52 N +ATOM 2661 CA LEU H 160 18.324 29.991 41.802 1.00 19.29 C +ATOM 2662 C LEU H 160 17.739 30.702 40.573 1.00 18.95 C +ATOM 2663 O LEU H 160 17.019 31.693 40.742 1.00 16.95 O +ATOM 2664 CB LEU H 160 17.235 29.123 42.460 1.00 19.22 C +ATOM 2665 CG LEU H 160 17.700 28.286 43.663 1.00 20.77 C +ATOM 2666 CD1 LEU H 160 16.510 27.538 44.261 1.00 21.37 C +ATOM 2667 CD2 LEU H 160 18.770 27.269 43.280 1.00 18.87 C +ATOM 2668 H LEU H 160 18.286 31.702 43.082 1.00 0.00 H +ATOM 2669 HA LEU H 160 19.121 29.331 41.470 1.00 0.00 H +ATOM 2670 HB2 LEU H 160 16.425 29.776 42.787 1.00 0.00 H +ATOM 2671 HB3 LEU H 160 16.830 28.446 41.707 1.00 0.00 H +ATOM 2672 HG LEU H 160 18.102 28.951 44.426 1.00 0.00 H +ATOM 2673 HD11 LEU H 160 16.835 26.980 45.140 1.00 0.00 H +ATOM 2674 HD12 LEU H 160 15.731 28.239 44.557 1.00 0.00 H +ATOM 2675 HD13 LEU H 160 16.104 26.831 43.535 1.00 0.00 H +ATOM 2676 HD21 LEU H 160 19.050 26.697 44.161 1.00 0.00 H +ATOM 2677 HD22 LEU H 160 18.394 26.579 42.526 1.00 0.00 H +ATOM 2678 HD23 LEU H 160 19.662 27.766 42.911 1.00 0.00 H +ATOM 2679 N PRO H 161 18.005 30.210 39.348 1.00 18.09 N +ATOM 2680 CA PRO H 161 17.414 30.748 38.129 1.00 16.86 C +ATOM 2681 C PRO H 161 15.932 30.376 38.020 1.00 19.08 C +ATOM 2682 O PRO H 161 15.527 29.259 38.345 1.00 20.46 O +ATOM 2683 CB PRO H 161 18.237 30.158 36.982 1.00 18.15 C +ATOM 2684 CG PRO H 161 18.664 28.799 37.532 1.00 19.99 C +ATOM 2685 CD PRO H 161 18.862 29.075 39.022 1.00 17.50 C +ATOM 2686 HA PRO H 161 17.511 31.829 38.101 1.00 0.00 H +ATOM 2687 HB2 PRO H 161 19.119 30.776 36.809 1.00 0.00 H +ATOM 2688 HB3 PRO H 161 17.657 30.061 36.063 1.00 0.00 H +ATOM 2689 HG2 PRO H 161 19.576 28.436 37.057 1.00 0.00 H +ATOM 2690 HG3 PRO H 161 17.855 28.085 37.391 1.00 0.00 H +ATOM 2691 HD2 PRO H 161 19.899 29.350 39.207 1.00 0.00 H +ATOM 2692 HD3 PRO H 161 18.597 28.188 39.600 1.00 0.00 H +ATOM 2693 N ILE H 162 15.119 31.310 37.531 1.00 17.74 N +ATOM 2694 CA ILE H 162 13.746 31.039 37.098 1.00 18.30 C +ATOM 2695 C ILE H 162 13.798 30.152 35.854 1.00 17.66 C +ATOM 2696 O ILE H 162 14.612 30.376 34.958 1.00 16.84 O +ATOM 2697 CB ILE H 162 13.001 32.361 36.821 1.00 17.64 C +ATOM 2698 CG1 ILE H 162 12.830 33.158 38.131 1.00 20.72 C +ATOM 2699 CG2 ILE H 162 11.624 32.130 36.163 1.00 16.76 C +ATOM 2700 CD1 ILE H 162 12.602 34.649 37.883 1.00 21.17 C +ATOM 2701 H ILE H 162 15.510 32.226 37.332 1.00 0.00 H +ATOM 2702 HA ILE H 162 13.222 30.497 37.885 1.00 0.00 H +ATOM 2703 HB ILE H 162 13.616 32.943 36.136 1.00 0.00 H +ATOM 2704 HG12 ILE H 162 12.001 32.750 38.712 1.00 0.00 H +ATOM 2705 HG13 ILE H 162 13.732 33.079 38.734 1.00 0.00 H +ATOM 2706 HG21 ILE H 162 11.113 33.079 36.014 1.00 0.00 H +ATOM 2707 HG22 ILE H 162 11.744 31.671 35.181 1.00 0.00 H +ATOM 2708 HG23 ILE H 162 11.014 31.480 36.791 1.00 0.00 H +ATOM 2709 HD11 ILE H 162 12.507 35.159 38.840 1.00 0.00 H +ATOM 2710 HD12 ILE H 162 13.451 35.069 37.343 1.00 0.00 H +ATOM 2711 HD13 ILE H 162 11.698 34.801 37.300 1.00 0.00 H +ATOM 2712 N VAL H 163 12.909 29.167 35.775 1.00 17.93 N +ATOM 2713 CA VAL H 163 12.891 28.186 34.684 1.00 19.88 C +ATOM 2714 C VAL H 163 11.711 28.434 33.742 1.00 19.21 C +ATOM 2715 O VAL H 163 10.651 28.927 34.145 1.00 18.71 O +ATOM 2716 CB VAL H 163 12.927 26.770 35.279 1.00 20.11 C +ATOM 2717 CG1 VAL H 163 12.846 25.670 34.223 1.00 18.53 C +ATOM 2718 CG2 VAL H 163 14.218 26.543 36.071 1.00 16.99 C +ATOM 2719 H VAL H 163 12.255 29.037 36.539 1.00 0.00 H +ATOM 2720 HA VAL H 163 13.796 28.293 34.085 1.00 0.00 H +ATOM 2721 HB VAL H 163 12.088 26.663 35.959 1.00 0.00 H +ATOM 2722 HG11 VAL H 163 13.021 24.709 34.706 1.00 0.00 H +ATOM 2723 HG12 VAL H 163 11.855 25.660 33.773 1.00 0.00 H +ATOM 2724 HG13 VAL H 163 13.604 25.826 33.455 1.00 0.00 H +ATOM 2725 HG21 VAL H 163 14.215 25.550 36.517 1.00 0.00 H +ATOM 2726 HG22 VAL H 163 15.089 26.633 35.421 1.00 0.00 H +ATOM 2727 HG23 VAL H 163 14.316 27.265 36.878 1.00 0.00 H +ATOM 2728 N GLU H 164 11.879 28.116 32.457 1.00 22.05 N +ATOM 2729 CA GLU H 164 10.830 28.271 31.455 1.00 24.29 C +ATOM 2730 C GLU H 164 9.592 27.439 31.828 1.00 22.88 C +ATOM 2731 O GLU H 164 9.674 26.252 32.155 1.00 23.60 O +ATOM 2732 CB GLU H 164 11.298 27.889 30.035 1.00 27.48 C +ATOM 2733 CG GLU H 164 12.563 28.572 29.492 1.00 36.03 C +ATOM 2734 CD GLU H 164 13.892 27.938 29.947 1.00 44.65 C +ATOM 2735 OE1 GLU H 164 13.904 27.089 30.868 1.00 43.86 O +ATOM 2736 OE2 GLU H 164 14.946 28.256 29.368 1.00 51.13 O +ATOM 2737 H GLU H 164 12.755 27.683 32.161 1.00 0.00 H +ATOM 2738 HA GLU H 164 10.551 29.324 31.441 1.00 0.00 H +ATOM 2739 HB2 GLU H 164 11.409 26.809 29.954 1.00 0.00 H +ATOM 2740 HB3 GLU H 164 10.492 28.176 29.362 1.00 0.00 H +ATOM 2741 HG2 GLU H 164 12.518 28.507 28.403 1.00 0.00 H +ATOM 2742 HG3 GLU H 164 12.532 29.629 29.748 1.00 0.00 H +ATOM 2743 N ARG H 165 8.397 28.033 31.700 1.00 23.06 N +ATOM 2744 CA ARG H 165 7.131 27.358 32.048 1.00 25.48 C +ATOM 2745 C ARG H 165 6.948 25.974 31.391 1.00 27.21 C +ATOM 2746 O ARG H 165 6.422 25.091 32.070 1.00 28.01 O +ATOM 2747 CB ARG H 165 5.915 28.256 31.770 1.00 27.71 C +ATOM 2748 CG ARG H 165 6.026 29.647 32.416 1.00 33.76 C +ATOM 2749 CD ARG H 165 4.689 30.404 32.370 1.00 36.04 C +ATOM 2750 NE ARG H 165 3.668 29.790 33.243 1.00 37.72 N +ATOM 2751 CZ ARG H 165 3.617 29.858 34.562 1.00 36.28 C +ATOM 2752 NH1 ARG H 165 4.452 30.563 35.267 1.00 36.00 N +ATOM 2753 NH2 ARG H 165 2.711 29.202 35.220 1.00 30.46 N +ATOM 2754 H ARG H 165 8.392 29.009 31.450 1.00 0.00 H +ATOM 2755 HA ARG H 165 7.171 27.156 33.121 1.00 0.00 H +ATOM 2756 HB2 ARG H 165 5.776 28.382 30.696 1.00 0.00 H +ATOM 2757 HB3 ARG H 165 5.035 27.745 32.162 1.00 0.00 H +ATOM 2758 HG2 ARG H 165 6.354 29.543 33.451 1.00 0.00 H +ATOM 2759 HG3 ARG H 165 6.773 30.232 31.878 1.00 0.00 H +ATOM 2760 HD2 ARG H 165 4.858 31.439 32.675 1.00 0.00 H +ATOM 2761 HD3 ARG H 165 4.326 30.421 31.341 1.00 0.00 H +ATOM 2762 HE ARG H 165 2.929 29.277 32.792 1.00 0.00 H +ATOM 2763 HH11 ARG H 165 5.191 31.071 34.820 1.00 0.00 H +ATOM 2764 HH12 ARG H 165 4.355 30.547 36.278 1.00 0.00 H +ATOM 2765 HH21 ARG H 165 1.988 28.697 34.744 1.00 0.00 H +ATOM 2766 HH22 ARG H 165 2.684 29.258 36.234 1.00 0.00 H +ATOM 2767 N PRO H 166 7.359 25.743 30.122 1.00 27.27 N +ATOM 2768 CA PRO H 166 7.315 24.422 29.504 1.00 25.31 C +ATOM 2769 C PRO H 166 8.089 23.347 30.274 1.00 25.51 C +ATOM 2770 O PRO H 166 7.517 22.302 30.554 1.00 25.01 O +ATOM 2771 CB PRO H 166 7.838 24.601 28.075 1.00 27.50 C +ATOM 2772 CG PRO H 166 7.455 26.045 27.767 1.00 29.62 C +ATOM 2773 CD PRO H 166 7.726 26.720 29.106 1.00 27.70 C +ATOM 2774 HA PRO H 166 6.275 24.119 29.441 1.00 0.00 H +ATOM 2775 HB2 PRO H 166 7.372 23.901 27.382 1.00 0.00 H +ATOM 2776 HB3 PRO H 166 8.925 24.500 28.047 1.00 0.00 H +ATOM 2777 HG2 PRO H 166 6.393 26.110 27.523 1.00 0.00 H +ATOM 2778 HG3 PRO H 166 8.066 26.469 26.969 1.00 0.00 H +ATOM 2779 HD2 PRO H 166 7.154 27.643 29.184 1.00 0.00 H +ATOM 2780 HD3 PRO H 166 8.790 26.926 29.183 1.00 0.00 H +ATOM 2781 N VAL H 167 9.336 23.600 30.680 1.00 23.19 N +ATOM 2782 CA VAL H 167 10.127 22.612 31.438 1.00 24.56 C +ATOM 2783 C VAL H 167 9.601 22.458 32.870 1.00 24.34 C +ATOM 2784 O VAL H 167 9.581 21.342 33.388 1.00 23.25 O +ATOM 2785 CB VAL H 167 11.659 22.843 31.328 1.00 25.66 C +ATOM 2786 CG1 VAL H 167 12.075 24.215 30.784 1.00 26.71 C +ATOM 2787 CG2 VAL H 167 12.423 22.567 32.627 1.00 23.30 C +ATOM 2788 H VAL H 167 9.743 24.514 30.532 1.00 0.00 H +ATOM 2789 HA VAL H 167 9.953 21.637 30.978 1.00 0.00 H +ATOM 2790 HB VAL H 167 12.024 22.119 30.598 1.00 0.00 H +ATOM 2791 HG11 VAL H 167 13.161 24.269 30.710 1.00 0.00 H +ATOM 2792 HG12 VAL H 167 11.672 24.373 29.785 1.00 0.00 H +ATOM 2793 HG13 VAL H 167 11.748 25.003 31.459 1.00 0.00 H +ATOM 2794 HG21 VAL H 167 13.490 22.743 32.486 1.00 0.00 H +ATOM 2795 HG22 VAL H 167 12.061 23.205 33.427 1.00 0.00 H +ATOM 2796 HG23 VAL H 167 12.286 21.525 32.918 1.00 0.00 H +ATOM 2797 N CYS H 168 9.054 23.522 33.475 1.00 23.93 N +ATOM 2798 CA CYS H 168 8.350 23.395 34.754 1.00 22.25 C +ATOM 2799 C CYS H 168 7.191 22.391 34.664 1.00 24.24 C +ATOM 2800 O CYS H 168 7.088 21.516 35.517 1.00 22.83 O +ATOM 2801 CB CYS H 168 7.796 24.743 35.238 1.00 23.20 C +ATOM 2802 SG CYS H 168 9.002 26.042 35.588 1.00 0.00 S +ATOM 2803 H CYS H 168 9.176 24.440 33.061 1.00 0.00 H +ATOM 2804 HA CYS H 168 9.053 23.022 35.500 1.00 0.00 H +ATOM 2805 HB2 CYS H 168 7.096 25.122 34.497 1.00 0.00 H +ATOM 2806 HB3 CYS H 168 7.243 24.562 36.159 1.00 0.00 H +ATOM 2807 N LYS H 169 6.319 22.497 33.647 1.00 22.38 N +ATOM 2808 CA LYS H 169 5.152 21.601 33.527 1.00 26.19 C +ATOM 2809 C LYS H 169 5.516 20.180 33.073 1.00 23.73 C +ATOM 2810 O LYS H 169 4.802 19.254 33.428 1.00 24.61 O +ATOM 2811 CB LYS H 169 3.978 22.284 32.775 1.00 30.47 C +ATOM 2812 CG LYS H 169 3.483 21.707 31.430 1.00 42.21 C +ATOM 2813 CD LYS H 169 4.471 21.923 30.286 1.00 51.39 C +ATOM 2814 CE LYS H 169 3.960 21.428 28.930 1.00 53.44 C +ATOM 2815 NZ LYS H 169 5.092 21.244 27.987 1.00 54.23 N +ATOM 2816 H LYS H 169 6.480 23.208 32.941 1.00 0.00 H +ATOM 2817 HA LYS H 169 4.790 21.434 34.544 1.00 0.00 H +ATOM 2818 HB2 LYS H 169 3.121 22.240 33.449 1.00 0.00 H +ATOM 2819 HB3 LYS H 169 4.200 23.344 32.639 1.00 0.00 H +ATOM 2820 HG2 LYS H 169 3.270 20.643 31.537 1.00 0.00 H +ATOM 2821 HG3 LYS H 169 2.550 22.211 31.170 1.00 0.00 H +ATOM 2822 HD2 LYS H 169 4.715 22.980 30.223 1.00 0.00 H +ATOM 2823 HD3 LYS H 169 5.358 21.351 30.528 1.00 0.00 H +ATOM 2824 HE2 LYS H 169 3.491 20.451 29.090 1.00 0.00 H +ATOM 2825 HE3 LYS H 169 3.217 22.124 28.537 1.00 0.00 H +ATOM 2826 HZ1 LYS H 169 4.813 20.920 27.077 1.00 0.00 H +ATOM 2827 HZ2 LYS H 169 5.724 22.025 27.945 1.00 0.00 H +ATOM 2828 HZ3 LYS H 169 5.679 20.474 28.352 1.00 0.00 H +ATOM 2829 N ASP H 170 6.625 20.002 32.352 1.00 23.26 N +ATOM 2830 CA ASP H 170 7.108 18.685 31.901 1.00 23.85 C +ATOM 2831 C ASP H 170 7.950 17.931 32.951 1.00 24.73 C +ATOM 2832 O ASP H 170 8.264 16.760 32.750 1.00 23.79 O +ATOM 2833 CB ASP H 170 7.861 18.825 30.562 1.00 21.59 C +ATOM 2834 CG ASP H 170 6.952 19.190 29.381 1.00 20.47 C +ATOM 2835 OD1 ASP H 170 5.717 18.994 29.441 1.00 21.33 O +ATOM 2836 OD2 ASP H 170 7.419 19.778 28.381 1.00 26.83 O +ATOM 2837 H ASP H 170 7.156 20.816 32.073 1.00 0.00 H +ATOM 2838 HA ASP H 170 6.242 18.047 31.716 1.00 0.00 H +ATOM 2839 HB2 ASP H 170 8.638 19.582 30.670 1.00 0.00 H +ATOM 2840 HB3 ASP H 170 8.341 17.876 30.324 1.00 0.00 H +ATOM 2841 N SER H 171 8.299 18.559 34.082 1.00 23.25 N +ATOM 2842 CA SER H 171 9.018 17.899 35.187 1.00 21.58 C +ATOM 2843 C SER H 171 8.107 17.149 36.169 1.00 21.87 C +ATOM 2844 O SER H 171 8.591 16.362 36.986 1.00 22.86 O +ATOM 2845 CB SER H 171 9.867 18.915 35.955 1.00 23.06 C +ATOM 2846 OG SER H 171 9.082 19.772 36.763 1.00 21.20 O +ATOM 2847 H SER H 171 8.093 19.544 34.172 1.00 0.00 H +ATOM 2848 HA SER H 171 9.705 17.165 34.764 1.00 0.00 H +ATOM 2849 HB2 SER H 171 10.540 18.372 36.612 1.00 0.00 H +ATOM 2850 HB3 SER H 171 10.453 19.508 35.254 1.00 0.00 H +ATOM 2851 HG SER H 171 9.050 20.643 36.353 1.00 0.00 H +ATOM 2852 N THR H 172 6.789 17.354 36.110 1.00 20.50 N +ATOM 2853 CA THR H 172 5.835 16.903 37.134 1.00 22.01 C +ATOM 2854 C THR H 172 4.521 16.416 36.527 1.00 22.58 C +ATOM 2855 O THR H 172 4.158 16.734 35.400 1.00 22.55 O +ATOM 2856 CB THR H 172 5.601 18.005 38.184 1.00 18.40 C +ATOM 2857 OG1 THR H 172 4.648 17.573 39.137 1.00 17.52 O +ATOM 2858 CG2 THR H 172 5.036 19.285 37.569 1.00 15.72 C +ATOM 2859 H THR H 172 6.434 17.954 35.376 1.00 0.00 H +ATOM 2860 HA THR H 172 6.267 16.057 37.664 1.00 0.00 H +ATOM 2861 HB THR H 172 6.545 18.233 38.680 1.00 0.00 H +ATOM 2862 HG1 THR H 172 5.104 17.152 39.909 1.00 0.00 H +ATOM 2863 HG21 THR H 172 4.970 20.032 38.353 1.00 0.00 H +ATOM 2864 HG22 THR H 172 5.704 19.661 36.797 1.00 0.00 H +ATOM 2865 HG23 THR H 172 4.050 19.114 37.140 1.00 0.00 H +ATOM 2866 N ARG H 173 3.791 15.605 37.299 1.00 22.62 N +ATOM 2867 CA ARG H 173 2.415 15.185 36.988 1.00 24.52 C +ATOM 2868 C ARG H 173 1.383 16.208 37.472 1.00 23.84 C +ATOM 2869 O ARG H 173 0.214 16.109 37.105 1.00 27.12 O +ATOM 2870 CB ARG H 173 2.130 13.823 37.638 1.00 27.56 C +ATOM 2871 CG ARG H 173 3.171 12.752 37.276 1.00 36.18 C +ATOM 2872 CD ARG H 173 2.897 11.434 38.004 1.00 37.35 C +ATOM 2873 NE ARG H 173 1.739 10.719 37.432 1.00 42.22 N +ATOM 2874 CZ ARG H 173 1.620 9.412 37.288 1.00 44.59 C +ATOM 2875 NH1 ARG H 173 2.536 8.580 37.701 1.00 43.74 N +ATOM 2876 NH2 ARG H 173 0.565 8.907 36.715 1.00 44.57 N +ATOM 2877 H ARG H 173 4.125 15.494 38.249 1.00 0.00 H +ATOM 2878 HA ARG H 173 2.297 15.111 35.905 1.00 0.00 H +ATOM 2879 HB2 ARG H 173 2.122 13.951 38.723 1.00 0.00 H +ATOM 2880 HB3 ARG H 173 1.141 13.486 37.326 1.00 0.00 H +ATOM 2881 HG2 ARG H 173 3.181 12.589 36.197 1.00 0.00 H +ATOM 2882 HG3 ARG H 173 4.162 13.088 37.582 1.00 0.00 H +ATOM 2883 HD2 ARG H 173 3.798 10.826 37.915 1.00 0.00 H +ATOM 2884 HD3 ARG H 173 2.725 11.637 39.064 1.00 0.00 H +ATOM 2885 HE ARG H 173 0.983 11.294 37.098 1.00 0.00 H +ATOM 2886 HH11 ARG H 173 3.350 8.949 38.160 1.00 0.00 H +ATOM 2887 HH12 ARG H 173 2.433 7.590 37.576 1.00 0.00 H +ATOM 2888 HH21 ARG H 173 -0.160 9.515 36.376 1.00 0.00 H +ATOM 2889 HH22 ARG H 173 0.480 7.914 36.601 1.00 0.00 H +ATOM 2890 N ILE H 174 1.790 17.126 38.352 1.00 25.41 N +ATOM 2891 CA ILE H 174 0.923 18.124 38.973 1.00 25.72 C +ATOM 2892 C ILE H 174 0.535 19.190 37.949 1.00 24.23 C +ATOM 2893 O ILE H 174 1.356 19.683 37.175 1.00 22.86 O +ATOM 2894 CB ILE H 174 1.611 18.744 40.211 1.00 28.47 C +ATOM 2895 CG1 ILE H 174 1.980 17.693 41.285 1.00 31.70 C +ATOM 2896 CG2 ILE H 174 0.751 19.858 40.837 1.00 26.55 C +ATOM 2897 CD1 ILE H 174 0.803 16.899 41.871 1.00 34.67 C +ATOM 2898 H ILE H 174 2.780 17.182 38.567 1.00 0.00 H +ATOM 2899 HA ILE H 174 0.009 17.629 39.300 1.00 0.00 H +ATOM 2900 HB ILE H 174 2.540 19.205 39.875 1.00 0.00 H +ATOM 2901 HG12 ILE H 174 2.691 16.982 40.868 1.00 0.00 H +ATOM 2902 HG13 ILE H 174 2.491 18.201 42.105 1.00 0.00 H +ATOM 2903 HG21 ILE H 174 1.223 20.202 41.760 1.00 0.00 H +ATOM 2904 HG22 ILE H 174 0.688 20.714 40.166 1.00 0.00 H +ATOM 2905 HG23 ILE H 174 -0.248 19.490 41.067 1.00 0.00 H +ATOM 2906 HD11 ILE H 174 1.182 16.206 42.623 1.00 0.00 H +ATOM 2907 HD12 ILE H 174 0.088 17.569 42.349 1.00 0.00 H +ATOM 2908 HD13 ILE H 174 0.305 16.323 41.092 1.00 0.00 H +ATOM 2909 N ARG H 175 -0.739 19.588 37.954 1.00 24.06 N +ATOM 2910 CA ARG H 175 -1.231 20.644 37.071 1.00 28.59 C +ATOM 2911 C ARG H 175 -0.716 22.013 37.522 1.00 28.23 C +ATOM 2912 O ARG H 175 -1.209 22.576 38.498 1.00 28.23 O +ATOM 2913 CB ARG H 175 -2.759 20.576 37.019 1.00 29.97 C +ATOM 2914 CG ARG H 175 -3.313 21.529 35.950 1.00 36.18 C +ATOM 2915 CD ARG H 175 -4.840 21.437 35.879 1.00 38.18 C +ATOM 2916 NE ARG H 175 -5.466 21.866 37.140 1.00 40.09 N +ATOM 2917 CZ ARG H 175 -5.725 23.088 37.543 1.00 42.90 C +ATOM 2918 NH1 ARG H 175 -5.457 24.128 36.798 1.00 43.49 N +ATOM 2919 NH2 ARG H 175 -6.256 23.291 38.710 1.00 43.17 N +ATOM 2920 H ARG H 175 -1.373 19.155 38.609 1.00 0.00 H +ATOM 2921 HA ARG H 175 -0.843 20.451 36.069 1.00 0.00 H +ATOM 2922 HB2 ARG H 175 -3.061 19.556 36.769 1.00 0.00 H +ATOM 2923 HB3 ARG H 175 -3.167 20.823 38.001 1.00 0.00 H +ATOM 2924 HG2 ARG H 175 -3.022 22.556 36.174 1.00 0.00 H +ATOM 2925 HG3 ARG H 175 -2.900 21.253 34.979 1.00 0.00 H +ATOM 2926 HD2 ARG H 175 -5.203 22.042 35.048 1.00 0.00 H +ATOM 2927 HD3 ARG H 175 -5.119 20.399 35.684 1.00 0.00 H +ATOM 2928 HE ARG H 175 -5.635 21.129 37.836 1.00 0.00 H +ATOM 2929 HH11 ARG H 175 -4.992 23.959 35.924 1.00 0.00 H +ATOM 2930 HH12 ARG H 175 -5.638 25.049 37.133 1.00 0.00 H +ATOM 2931 HH21 ARG H 175 -6.442 22.461 39.301 1.00 0.00 H +ATOM 2932 HH22 ARG H 175 -6.494 24.190 39.056 1.00 0.00 H +ATOM 2933 N ILE H 176 0.228 22.573 36.776 1.00 29.13 N +ATOM 2934 CA ILE H 176 0.776 23.914 37.022 1.00 27.82 C +ATOM 2935 C ILE H 176 -0.227 25.005 36.623 1.00 28.29 C +ATOM 2936 O ILE H 176 -0.939 24.874 35.625 1.00 29.94 O +ATOM 2937 CB ILE H 176 2.141 24.066 36.311 1.00 27.63 C +ATOM 2938 CG1 ILE H 176 3.113 22.920 36.677 1.00 30.39 C +ATOM 2939 CG2 ILE H 176 2.798 25.426 36.613 1.00 31.84 C +ATOM 2940 CD1 ILE H 176 3.211 22.636 38.182 1.00 28.31 C +ATOM 2941 H ILE H 176 0.671 21.992 36.080 1.00 0.00 H +ATOM 2942 HA ILE H 176 0.946 24.014 38.095 1.00 0.00 H +ATOM 2943 HB ILE H 176 1.972 24.018 35.233 1.00 0.00 H +ATOM 2944 HG12 ILE H 176 2.802 22.001 36.177 1.00 0.00 H +ATOM 2945 HG13 ILE H 176 4.109 23.160 36.301 1.00 0.00 H +ATOM 2946 HG21 ILE H 176 3.785 25.469 36.151 1.00 0.00 H +ATOM 2947 HG22 ILE H 176 2.200 26.240 36.208 1.00 0.00 H +ATOM 2948 HG23 ILE H 176 2.911 25.562 37.690 1.00 0.00 H +ATOM 2949 HD11 ILE H 176 4.066 21.996 38.372 1.00 0.00 H +ATOM 2950 HD12 ILE H 176 3.341 23.560 38.743 1.00 0.00 H +ATOM 2951 HD13 ILE H 176 2.317 22.124 38.537 1.00 0.00 H +ATOM 2952 N THR H 177 -0.292 26.096 37.390 1.00 24.67 N +ATOM 2953 CA THR H 177 -1.150 27.258 37.094 1.00 21.17 C +ATOM 2954 C THR H 177 -0.325 28.524 36.873 1.00 21.97 C +ATOM 2955 O THR H 177 0.839 28.611 37.259 1.00 20.24 O +ATOM 2956 CB THR H 177 -2.206 27.507 38.191 1.00 20.67 C +ATOM 2957 OG1 THR H 177 -1.625 28.156 39.300 1.00 19.32 O +ATOM 2958 CG2 THR H 177 -2.902 26.227 38.654 1.00 19.43 C +ATOM 2959 H THR H 177 0.315 26.154 38.200 1.00 0.00 H +ATOM 2960 HA THR H 177 -1.691 27.072 36.167 1.00 0.00 H +ATOM 2961 HB THR H 177 -2.965 28.172 37.778 1.00 0.00 H +ATOM 2962 HG1 THR H 177 -2.274 28.206 40.035 1.00 0.00 H +ATOM 2963 HG21 THR H 177 -3.780 26.480 39.245 1.00 0.00 H +ATOM 2964 HG22 THR H 177 -3.207 25.642 37.787 1.00 0.00 H +ATOM 2965 HG23 THR H 177 -2.217 25.631 39.258 1.00 0.00 H +ATOM 2966 N ASP H 178 -0.943 29.558 36.301 1.00 20.96 N +ATOM 2967 CA ASP H 178 -0.341 30.894 36.170 1.00 24.44 C +ATOM 2968 C ASP H 178 0.040 31.546 37.509 1.00 22.58 C +ATOM 2969 O ASP H 178 0.818 32.495 37.528 1.00 20.94 O +ATOM 2970 CB ASP H 178 -1.336 31.823 35.471 1.00 26.59 C +ATOM 2971 CG ASP H 178 -1.704 31.420 34.050 1.00 29.64 C +ATOM 2972 OD1 ASP H 178 -0.932 30.651 33.438 1.00 27.40 O +ATOM 2973 OD2 ASP H 178 -2.790 31.886 33.641 1.00 33.22 O +ATOM 2974 H ASP H 178 -1.825 29.404 35.838 1.00 0.00 H +ATOM 2975 HA ASP H 178 0.560 30.831 35.559 1.00 0.00 H +ATOM 2976 HB2 ASP H 178 -2.248 31.836 36.068 1.00 0.00 H +ATOM 2977 HB3 ASP H 178 -0.925 32.833 35.439 1.00 0.00 H +ATOM 2978 N ASN H 179 -0.521 31.077 38.630 1.00 20.53 N +ATOM 2979 CA ASN H 179 -0.192 31.584 39.967 1.00 17.26 C +ATOM 2980 C ASN H 179 1.048 30.908 40.565 1.00 16.17 C +ATOM 2981 O ASN H 179 1.347 31.130 41.734 1.00 17.41 O +ATOM 2982 CB ASN H 179 -1.403 31.462 40.902 1.00 17.71 C +ATOM 2983 CG ASN H 179 -2.675 31.966 40.260 1.00 21.78 C +ATOM 2984 OD1 ASN H 179 -2.748 33.049 39.695 1.00 21.38 O +ATOM 2985 ND2 ASN H 179 -3.718 31.170 40.252 1.00 22.30 N +ATOM 2986 H ASN H 179 -1.054 30.219 38.571 1.00 0.00 H +ATOM 2987 HA ASN H 179 0.052 32.644 39.881 1.00 0.00 H +ATOM 2988 HB2 ASN H 179 -1.518 30.416 41.183 1.00 0.00 H +ATOM 2989 HB3 ASN H 179 -1.219 32.033 41.810 1.00 0.00 H +ATOM 2990 HD21 ASN H 179 -3.597 30.226 40.645 1.00 0.00 H +ATOM 2991 HD22 ASN H 179 -4.435 31.376 39.596 1.00 0.00 H +ATOM 2992 N MET H 180 1.747 30.094 39.775 1.00 15.67 N +ATOM 2993 CA MET H 180 3.005 29.453 40.122 1.00 17.61 C +ATOM 2994 C MET H 180 4.082 29.840 39.110 1.00 16.61 C +ATOM 2995 O MET H 180 3.794 30.053 37.925 1.00 19.34 O +ATOM 2996 CB MET H 180 2.862 27.926 40.121 1.00 19.47 C +ATOM 2997 CG MET H 180 1.712 27.374 40.962 1.00 21.66 C +ATOM 2998 SD MET H 180 1.400 25.638 40.564 1.00 20.46 S +ATOM 2999 CE MET H 180 -0.097 25.376 41.538 1.00 19.91 C +ATOM 3000 H MET H 180 1.408 29.928 38.836 1.00 0.00 H +ATOM 3001 HA MET H 180 3.309 29.769 41.116 1.00 0.00 H +ATOM 3002 HB2 MET H 180 2.706 27.603 39.090 1.00 0.00 H +ATOM 3003 HB3 MET H 180 3.793 27.480 40.474 1.00 0.00 H +ATOM 3004 HG2 MET H 180 1.952 27.474 42.021 1.00 0.00 H +ATOM 3005 HG3 MET H 180 0.800 27.932 40.753 1.00 0.00 H +ATOM 3006 HE1 MET H 180 -0.445 24.353 41.393 1.00 0.00 H +ATOM 3007 HE2 MET H 180 0.121 25.532 42.595 1.00 0.00 H +ATOM 3008 HE3 MET H 180 -0.872 26.071 41.220 1.00 0.00 H +ATOM 3009 N PHE H 181 5.332 29.834 39.544 1.00 14.44 N +ATOM 3010 CA PHE H 181 6.503 29.673 38.683 1.00 14.75 C +ATOM 3011 C PHE H 181 7.434 28.648 39.334 1.00 15.73 C +ATOM 3012 O PHE H 181 7.267 28.357 40.518 1.00 14.70 O +ATOM 3013 CB PHE H 181 7.168 31.031 38.413 1.00 13.07 C +ATOM 3014 CG PHE H 181 7.764 31.730 39.623 1.00 15.45 C +ATOM 3015 CD1 PHE H 181 6.969 32.580 40.418 1.00 15.61 C +ATOM 3016 CD2 PHE H 181 9.128 31.562 39.931 1.00 15.65 C +ATOM 3017 CE1 PHE H 181 7.539 33.272 41.502 1.00 14.59 C +ATOM 3018 CE2 PHE H 181 9.696 32.253 41.015 1.00 19.48 C +ATOM 3019 CZ PHE H 181 8.905 33.115 41.792 1.00 14.04 C +ATOM 3020 H PHE H 181 5.493 29.693 40.541 1.00 0.00 H +ATOM 3021 HA PHE H 181 6.195 29.252 37.726 1.00 0.00 H +ATOM 3022 HB2 PHE H 181 7.961 30.883 37.678 1.00 0.00 H +ATOM 3023 HB3 PHE H 181 6.434 31.695 37.955 1.00 0.00 H +ATOM 3024 HD1 PHE H 181 5.922 32.707 40.193 1.00 0.00 H +ATOM 3025 HD2 PHE H 181 9.752 30.911 39.333 1.00 0.00 H +ATOM 3026 HE1 PHE H 181 6.932 33.923 42.112 1.00 0.00 H +ATOM 3027 HE2 PHE H 181 10.745 32.122 41.250 1.00 0.00 H +ATOM 3028 HZ PHE H 181 9.357 33.649 42.614 1.00 0.00 H +ATOM 3029 N CYS H 182 8.361 28.068 38.573 1.00 16.08 N +ATOM 3030 CA CYS H 182 9.372 27.182 39.139 1.00 15.81 C +ATOM 3031 C CYS H 182 10.773 27.761 38.948 1.00 14.26 C +ATOM 3032 O CYS H 182 10.994 28.598 38.066 1.00 15.49 O +ATOM 3033 CB CYS H 182 9.205 25.735 38.648 1.00 18.58 C +ATOM 3034 SG CYS H 182 10.072 25.263 37.130 1.00 0.00 S +ATOM 3035 H CYS H 182 8.524 28.384 37.629 1.00 0.00 H +ATOM 3036 HA CYS H 182 9.218 27.151 40.212 1.00 0.00 H +ATOM 3037 HB2 CYS H 182 9.587 25.083 39.435 1.00 0.00 H +ATOM 3038 HB3 CYS H 182 8.148 25.510 38.543 1.00 0.00 H +ATOM 3039 N ALA H 183 11.692 27.346 39.809 1.00 15.76 N +ATOM 3040 CA ALA H 183 13.079 27.779 39.795 1.00 16.20 C +ATOM 3041 C ALA H 183 13.992 26.639 40.254 1.00 16.84 C +ATOM 3042 O ALA H 183 13.558 25.727 40.962 1.00 17.80 O +ATOM 3043 CB ALA H 183 13.238 29.037 40.663 1.00 16.46 C +ATOM 3044 H ALA H 183 11.438 26.650 40.506 1.00 0.00 H +ATOM 3045 HA ALA H 183 13.358 28.033 38.773 1.00 0.00 H +ATOM 3046 HB1 ALA H 183 14.257 29.413 40.585 1.00 0.00 H +ATOM 3047 HB2 ALA H 183 12.550 29.815 40.330 1.00 0.00 H +ATOM 3048 HB3 ALA H 183 13.046 28.801 41.707 1.00 0.00 H +ATOM 3049 N GLY H 184 15.249 26.705 39.834 1.00 18.42 N +ATOM 3050 CA GLY H 184 16.253 25.678 40.086 1.00 20.10 C +ATOM 3051 C GLY H 184 17.114 25.439 38.854 1.00 21.44 C +ATOM 3052 O GLY H 184 16.749 25.826 37.745 1.00 21.26 O +ATOM 3053 H GLY H 184 15.502 27.458 39.200 1.00 0.00 H +ATOM 3054 HA2 GLY H 184 16.891 25.992 40.910 1.00 0.00 H +ATOM 3055 HA3 GLY H 184 15.784 24.732 40.362 1.00 0.00 H +ATOM 3056 N TYR H 184A 18.269 24.820 39.058 1.00 25.03 N +ATOM 3057 CA TYR H 184A 19.159 24.446 37.965 1.00 27.36 C +ATOM 3058 C TYR H 184A 18.668 23.180 37.257 1.00 29.36 C +ATOM 3059 O TYR H 184A 18.105 22.273 37.875 1.00 27.91 O +ATOM 3060 CB TYR H 184A 20.582 24.290 38.505 1.00 29.46 C +ATOM 3061 CG TYR H 184A 21.160 25.593 39.029 1.00 30.33 C +ATOM 3062 CD1 TYR H 184A 21.629 26.557 38.118 1.00 31.30 C +ATOM 3063 CD2 TYR H 184A 21.198 25.858 40.413 1.00 29.71 C +ATOM 3064 CE1 TYR H 184A 22.138 27.784 38.586 1.00 31.84 C +ATOM 3065 CE2 TYR H 184A 21.703 27.084 40.886 1.00 29.22 C +ATOM 3066 CZ TYR H 184A 22.168 28.054 39.972 1.00 31.51 C +ATOM 3067 OH TYR H 184A 22.613 29.262 40.416 1.00 33.47 O +ATOM 3068 H TYR H 184A 18.482 24.465 39.978 1.00 0.00 H +ATOM 3069 HA TYR H 184A 19.173 25.250 37.226 1.00 0.00 H +ATOM 3070 HB2 TYR H 184A 20.580 23.540 39.297 1.00 0.00 H +ATOM 3071 HB3 TYR H 184A 21.225 23.922 37.706 1.00 0.00 H +ATOM 3072 HD1 TYR H 184A 21.571 26.356 37.052 1.00 0.00 H +ATOM 3073 HD2 TYR H 184A 20.840 25.115 41.114 1.00 0.00 H +ATOM 3074 HE1 TYR H 184A 22.471 28.525 37.880 1.00 0.00 H +ATOM 3075 HE2 TYR H 184A 21.739 27.271 41.950 1.00 0.00 H +ATOM 3076 HH TYR H 184A 22.318 29.412 41.327 1.00 0.00 H +ATOM 3077 N LYS H 185 18.880 23.122 35.944 1.00 32.31 N +ATOM 3078 CA LYS H 185 18.681 21.918 35.131 1.00 34.64 C +ATOM 3079 C LYS H 185 19.836 20.933 35.398 1.00 36.74 C +ATOM 3080 O LYS H 185 20.934 21.372 35.743 1.00 36.49 O +ATOM 3081 CB LYS H 185 18.588 22.318 33.647 1.00 31.82 C +ATOM 3082 CG LYS H 185 17.365 23.206 33.350 1.00 32.12 C +ATOM 3083 CD LYS H 185 17.568 24.112 32.130 1.00 35.53 C +ATOM 3084 CE LYS H 185 16.320 24.997 31.970 1.00 34.34 C +ATOM 3085 NZ LYS H 185 16.492 26.068 30.955 1.00 38.90 N +ATOM 3086 H LYS H 185 19.349 23.919 35.509 1.00 0.00 H +ATOM 3087 HA LYS H 185 17.744 21.459 35.439 1.00 0.00 H +ATOM 3088 HB2 LYS H 185 19.494 22.852 33.375 1.00 0.00 H +ATOM 3089 HB3 LYS H 185 18.533 21.424 33.025 1.00 0.00 H +ATOM 3090 HG2 LYS H 185 16.502 22.568 33.170 1.00 0.00 H +ATOM 3091 HG3 LYS H 185 17.145 23.846 34.205 1.00 0.00 H +ATOM 3092 HD2 LYS H 185 18.445 24.741 32.302 1.00 0.00 H +ATOM 3093 HD3 LYS H 185 17.727 23.505 31.238 1.00 0.00 H +ATOM 3094 HE2 LYS H 185 15.468 24.366 31.710 1.00 0.00 H +ATOM 3095 HE3 LYS H 185 16.108 25.459 32.939 1.00 0.00 H +ATOM 3096 HZ1 LYS H 185 15.621 26.603 30.840 1.00 0.00 H +ATOM 3097 HZ2 LYS H 185 17.205 26.724 31.241 1.00 0.00 H +ATOM 3098 HZ3 LYS H 185 16.732 25.700 30.049 1.00 0.00 H +ATOM 3099 N PRO H 186 19.638 19.610 35.223 1.00 39.78 N +ATOM 3100 CA PRO H 186 20.651 18.600 35.561 1.00 41.97 C +ATOM 3101 C PRO H 186 22.024 18.801 34.907 1.00 44.44 C +ATOM 3102 O PRO H 186 23.047 18.471 35.500 1.00 46.26 O +ATOM 3103 CB PRO H 186 20.050 17.268 35.102 1.00 40.66 C +ATOM 3104 CG PRO H 186 18.557 17.510 35.260 1.00 40.35 C +ATOM 3105 CD PRO H 186 18.395 18.964 34.832 1.00 40.06 C +ATOM 3106 HA PRO H 186 20.782 18.584 36.645 1.00 0.00 H +ATOM 3107 HB2 PRO H 186 20.396 16.438 35.719 1.00 0.00 H +ATOM 3108 HB3 PRO H 186 20.278 17.087 34.050 1.00 0.00 H +ATOM 3109 HG2 PRO H 186 18.321 17.418 36.315 1.00 0.00 H +ATOM 3110 HG3 PRO H 186 17.958 16.831 34.655 1.00 0.00 H +ATOM 3111 HD2 PRO H 186 17.531 19.397 35.335 1.00 0.00 H +ATOM 3112 HD3 PRO H 186 18.280 19.027 33.749 1.00 0.00 H +ATOM 3113 N ASP H 186A 22.055 19.319 33.678 1.00 48.68 N +ATOM 3114 CA ASP H 186A 23.282 19.557 32.918 1.00 53.70 C +ATOM 3115 C ASP H 186A 24.073 20.786 33.399 1.00 54.11 C +ATOM 3116 O ASP H 186A 25.290 20.827 33.222 1.00 55.97 O +ATOM 3117 CB ASP H 186A 22.928 19.716 31.431 1.00 57.56 C +ATOM 3118 CG ASP H 186A 21.889 20.814 31.170 1.00 62.85 C +ATOM 3119 OD1 ASP H 186A 20.715 20.602 31.562 1.00 66.71 O +ATOM 3120 OD2 ASP H 186A 22.268 21.835 30.561 1.00 64.88 O +ATOM 3121 H ASP H 186A 21.192 19.626 33.235 1.00 0.00 H +ATOM 3122 HA ASP H 186A 23.939 18.694 33.023 1.00 0.00 H +ATOM 3123 HB2 ASP H 186A 23.840 19.925 30.867 1.00 0.00 H +ATOM 3124 HB3 ASP H 186A 22.530 18.767 31.067 1.00 0.00 H +ATOM 3125 N GLU H 186B 23.422 21.766 34.036 1.00 54.32 N +ATOM 3126 CA GLU H 186B 24.044 23.041 34.432 1.00 53.57 C +ATOM 3127 C GLU H 186B 25.094 22.900 35.551 1.00 53.85 C +ATOM 3128 O GLU H 186B 25.817 23.853 35.856 1.00 54.81 O +ATOM 3129 CB GLU H 186B 22.962 24.059 34.838 1.00 53.39 C +ATOM 3130 CG GLU H 186B 22.058 24.451 33.663 1.00 52.91 C +ATOM 3131 CD GLU H 186B 21.101 25.592 34.038 1.00 53.71 C +ATOM 3132 OE1 GLU H 186B 20.100 25.330 34.746 1.00 51.58 O +ATOM 3133 OE2 GLU H 186B 21.373 26.745 33.634 1.00 55.75 O +ATOM 3134 H GLU H 186B 22.431 21.651 34.212 1.00 0.00 H +ATOM 3135 HA GLU H 186B 24.572 23.441 33.565 1.00 0.00 H +ATOM 3136 HB2 GLU H 186B 22.360 23.652 35.649 1.00 0.00 H +ATOM 3137 HB3 GLU H 186B 23.451 24.964 35.202 1.00 0.00 H +ATOM 3138 HG2 GLU H 186B 22.689 24.769 32.830 1.00 0.00 H +ATOM 3139 HG3 GLU H 186B 21.497 23.579 33.334 1.00 0.00 H +ATOM 3140 N GLY H 186C 25.189 21.725 36.182 1.00 52.09 N +ATOM 3141 CA GLY H 186C 26.216 21.350 37.160 1.00 50.86 C +ATOM 3142 C GLY H 186C 26.093 22.008 38.539 1.00 50.86 C +ATOM 3143 O GLY H 186C 26.517 21.420 39.534 1.00 53.33 O +ATOM 3144 H GLY H 186C 24.546 21.005 35.876 1.00 0.00 H +ATOM 3145 HA2 GLY H 186C 26.185 20.269 37.298 1.00 0.00 H +ATOM 3146 HA3 GLY H 186C 27.191 21.614 36.752 1.00 0.00 H +ATOM 3147 N LYS H 186D 25.508 23.206 38.626 1.00 47.74 N +ATOM 3148 CA LYS H 186D 25.112 23.833 39.893 1.00 42.71 C +ATOM 3149 C LYS H 186D 23.847 23.176 40.445 1.00 39.12 C +ATOM 3150 O LYS H 186D 23.026 22.658 39.697 1.00 38.79 O +ATOM 3151 CB LYS H 186D 24.922 25.343 39.715 1.00 43.85 C +ATOM 3152 CG LYS H 186D 26.262 26.041 39.453 1.00 47.79 C +ATOM 3153 CD LYS H 186D 26.060 27.554 39.351 1.00 50.62 C +ATOM 3154 CE LYS H 186D 27.415 28.240 39.164 1.00 53.73 C +ATOM 3155 NZ LYS H 186D 27.258 29.714 39.107 1.00 55.51 N +ATOM 3156 H LYS H 186D 25.195 23.617 37.754 1.00 0.00 H +ATOM 3157 HA LYS H 186D 25.899 23.657 40.628 1.00 0.00 H +ATOM 3158 HB2 LYS H 186D 24.238 25.527 38.884 1.00 0.00 H +ATOM 3159 HB3 LYS H 186D 24.481 25.755 40.625 1.00 0.00 H +ATOM 3160 HG2 LYS H 186D 26.946 25.823 40.274 1.00 0.00 H +ATOM 3161 HG3 LYS H 186D 26.695 25.673 38.521 1.00 0.00 H +ATOM 3162 HD2 LYS H 186D 25.407 27.770 38.503 1.00 0.00 H +ATOM 3163 HD3 LYS H 186D 25.587 27.915 40.268 1.00 0.00 H +ATOM 3164 HE2 LYS H 186D 28.058 27.960 40.005 1.00 0.00 H +ATOM 3165 HE3 LYS H 186D 27.875 27.861 38.245 1.00 0.00 H +ATOM 3166 HZ1 LYS H 186D 28.160 30.170 39.089 1.00 0.00 H +ATOM 3167 HZ2 LYS H 186D 26.747 29.968 38.276 1.00 0.00 H +ATOM 3168 HZ3 LYS H 186D 26.743 30.050 39.921 1.00 0.00 H +ATOM 3169 N ARG H 187 23.707 23.220 41.766 1.00 35.13 N +ATOM 3170 CA ARG H 187 22.602 22.627 42.528 1.00 31.95 C +ATOM 3171 C ARG H 187 21.949 23.669 43.426 1.00 29.69 C +ATOM 3172 O ARG H 187 22.426 24.804 43.503 1.00 30.39 O +ATOM 3173 CB ARG H 187 23.134 21.458 43.365 1.00 33.92 C +ATOM 3174 CG ARG H 187 23.819 20.373 42.524 1.00 33.32 C +ATOM 3175 CD ARG H 187 23.815 19.036 43.271 1.00 33.90 C +ATOM 3176 NE ARG H 187 22.475 18.422 43.258 1.00 34.47 N +ATOM 3177 CZ ARG H 187 21.943 17.699 42.289 1.00 34.23 C +ATOM 3178 NH1 ARG H 187 22.534 17.527 41.142 1.00 32.25 N +ATOM 3179 NH2 ARG H 187 20.807 17.096 42.429 1.00 34.15 N +ATOM 3180 H ARG H 187 24.393 23.731 42.297 1.00 0.00 H +ATOM 3181 HA ARG H 187 21.826 22.249 41.857 1.00 0.00 H +ATOM 3182 HB2 ARG H 187 23.851 21.837 44.094 1.00 0.00 H +ATOM 3183 HB3 ARG H 187 22.301 21.018 43.909 1.00 0.00 H +ATOM 3184 HG2 ARG H 187 23.302 20.258 41.571 1.00 0.00 H +ATOM 3185 HG3 ARG H 187 24.849 20.671 42.328 1.00 0.00 H +ATOM 3186 HD2 ARG H 187 24.532 18.361 42.803 1.00 0.00 H +ATOM 3187 HD3 ARG H 187 24.129 19.201 44.304 1.00 0.00 H +ATOM 3188 HE ARG H 187 21.865 18.641 44.053 1.00 0.00 H +ATOM 3189 HH11 ARG H 187 23.333 18.077 40.916 1.00 0.00 H +ATOM 3190 HH12 ARG H 187 22.016 17.033 40.406 1.00 0.00 H +ATOM 3191 HH21 ARG H 187 20.208 17.293 43.228 1.00 0.00 H +ATOM 3192 HH22 ARG H 187 20.541 16.394 41.743 1.00 0.00 H +ATOM 3193 N GLY H 188 20.880 23.278 44.103 1.00 26.11 N +ATOM 3194 CA GLY H 188 20.256 24.084 45.136 1.00 23.78 C +ATOM 3195 C GLY H 188 18.743 24.063 45.057 1.00 22.79 C +ATOM 3196 O GLY H 188 18.157 24.153 43.980 1.00 23.35 O +ATOM 3197 H GLY H 188 20.526 22.329 43.967 1.00 0.00 H +ATOM 3198 HA2 GLY H 188 20.558 23.684 46.096 1.00 0.00 H +ATOM 3199 HA3 GLY H 188 20.587 25.117 45.071 1.00 0.00 H +ATOM 3200 N ASP H 189 18.116 24.000 46.227 1.00 21.46 N +ATOM 3201 CA ASP H 189 16.663 23.967 46.360 1.00 21.13 C +ATOM 3202 C ASP H 189 16.229 24.408 47.766 1.00 21.35 C +ATOM 3203 O ASP H 189 17.006 24.406 48.733 1.00 20.64 O +ATOM 3204 CB ASP H 189 16.152 22.549 46.039 1.00 20.77 C +ATOM 3205 CG ASP H 189 14.656 22.460 45.705 1.00 24.69 C +ATOM 3206 OD1 ASP H 189 13.984 23.520 45.616 1.00 22.76 O +ATOM 3207 OD2 ASP H 189 14.204 21.304 45.532 1.00 24.29 O +ATOM 3208 H ASP H 189 18.673 23.938 47.070 1.00 0.00 H +ATOM 3209 HA ASP H 189 16.232 24.656 45.632 1.00 0.00 H +ATOM 3210 HB2 ASP H 189 16.695 22.163 45.176 1.00 0.00 H +ATOM 3211 HB3 ASP H 189 16.370 21.898 46.887 1.00 0.00 H +ATOM 3212 N ALA H 190 14.955 24.766 47.891 1.00 19.55 N +ATOM 3213 CA ALA H 190 14.279 24.760 49.176 1.00 21.01 C +ATOM 3214 C ALA H 190 14.085 23.314 49.667 1.00 25.29 C +ATOM 3215 O ALA H 190 14.222 22.351 48.917 1.00 25.26 O +ATOM 3216 CB ALA H 190 12.952 25.510 49.028 1.00 20.18 C +ATOM 3217 H ALA H 190 14.378 24.586 47.068 1.00 0.00 H +ATOM 3218 HA ALA H 190 14.891 25.280 49.909 1.00 0.00 H +ATOM 3219 HB1 ALA H 190 12.424 25.514 49.979 1.00 0.00 H +ATOM 3220 HB2 ALA H 190 13.139 26.537 48.718 1.00 0.00 H +ATOM 3221 HB3 ALA H 190 12.330 25.012 48.281 1.00 0.00 H +ATOM 3222 N CYS H 191 13.770 23.147 50.946 1.00 26.95 N +ATOM 3223 CA CYS H 191 13.403 21.850 51.503 1.00 29.21 C +ATOM 3224 C CYS H 191 12.433 22.020 52.678 1.00 30.44 C +ATOM 3225 O CYS H 191 11.957 23.126 52.953 1.00 28.61 O +ATOM 3226 CB CYS H 191 14.698 21.100 51.856 1.00 29.28 C +ATOM 3227 SG CYS H 191 14.560 19.304 52.057 1.00 0.00 S +ATOM 3228 H CYS H 191 13.741 23.952 51.565 1.00 0.00 H +ATOM 3229 HA CYS H 191 12.873 21.286 50.735 1.00 0.00 H +ATOM 3230 HB2 CYS H 191 15.405 21.266 51.047 1.00 0.00 H +ATOM 3231 HB3 CYS H 191 15.118 21.529 52.765 1.00 0.00 H +ATOM 3232 N GLU H 192 12.112 20.935 53.381 1.00 30.16 N +ATOM 3233 CA GLU H 192 11.190 20.983 54.515 1.00 30.50 C +ATOM 3234 C GLU H 192 11.629 22.021 55.565 1.00 27.43 C +ATOM 3235 O GLU H 192 12.797 22.087 55.956 1.00 26.68 O +ATOM 3236 CB GLU H 192 11.017 19.581 55.111 1.00 35.47 C +ATOM 3237 CG GLU H 192 9.981 19.592 56.247 1.00 45.55 C +ATOM 3238 CD GLU H 192 9.461 18.202 56.644 1.00 53.28 C +ATOM 3239 OE1 GLU H 192 9.857 17.200 56.010 1.00 56.05 O +ATOM 3240 OE2 GLU H 192 8.627 18.171 57.577 1.00 56.72 O +ATOM 3241 H GLU H 192 12.514 20.044 53.125 1.00 0.00 H +ATOM 3242 HA GLU H 192 10.218 21.291 54.130 1.00 0.00 H +ATOM 3243 HB2 GLU H 192 10.673 18.925 54.309 1.00 0.00 H +ATOM 3244 HB3 GLU H 192 11.973 19.215 55.488 1.00 0.00 H +ATOM 3245 HG2 GLU H 192 10.423 20.077 57.121 1.00 0.00 H +ATOM 3246 HG3 GLU H 192 9.128 20.197 55.928 1.00 0.00 H +ATOM 3247 N GLY H 193 10.686 22.865 55.995 1.00 26.98 N +ATOM 3248 CA GLY H 193 10.919 24.006 56.888 1.00 24.40 C +ATOM 3249 C GLY H 193 11.229 25.339 56.187 1.00 23.31 C +ATOM 3250 O GLY H 193 11.173 26.377 56.845 1.00 23.69 O +ATOM 3251 H GLY H 193 9.744 22.718 55.666 1.00 0.00 H +ATOM 3252 HA2 GLY H 193 10.030 24.152 57.502 1.00 0.00 H +ATOM 3253 HA3 GLY H 193 11.750 23.777 57.555 1.00 0.00 H +ATOM 3254 N ASP H 194 11.510 25.349 54.877 1.00 22.34 N +ATOM 3255 CA ASP H 194 11.666 26.587 54.084 1.00 19.00 C +ATOM 3256 C ASP H 194 10.351 27.127 53.494 1.00 18.50 C +ATOM 3257 O ASP H 194 10.300 28.291 53.085 1.00 19.43 O +ATOM 3258 CB ASP H 194 12.673 26.378 52.947 1.00 17.98 C +ATOM 3259 CG ASP H 194 14.071 26.009 53.428 1.00 22.04 C +ATOM 3260 OD1 ASP H 194 14.589 26.629 54.385 1.00 21.01 O +ATOM 3261 OD2 ASP H 194 14.686 25.114 52.809 1.00 21.28 O +ATOM 3262 H ASP H 194 11.607 24.463 54.387 1.00 0.00 H +ATOM 3263 HA ASP H 194 12.065 27.370 54.729 1.00 0.00 H +ATOM 3264 HB2 ASP H 194 12.297 25.604 52.279 1.00 0.00 H +ATOM 3265 HB3 ASP H 194 12.752 27.301 52.369 1.00 0.00 H +ATOM 3266 N SER H 195 9.288 26.312 53.458 1.00 17.27 N +ATOM 3267 CA SER H 195 7.951 26.704 52.988 1.00 18.17 C +ATOM 3268 C SER H 195 7.500 28.039 53.571 1.00 18.40 C +ATOM 3269 O SER H 195 7.777 28.351 54.726 1.00 17.75 O +ATOM 3270 CB SER H 195 6.907 25.658 53.373 1.00 19.93 C +ATOM 3271 OG SER H 195 7.072 24.479 52.618 1.00 25.04 O +ATOM 3272 H SER H 195 9.415 25.355 53.751 1.00 0.00 H +ATOM 3273 HA SER H 195 7.963 26.787 51.904 1.00 0.00 H +ATOM 3274 HB2 SER H 195 6.992 25.425 54.434 1.00 0.00 H +ATOM 3275 HB3 SER H 195 5.917 26.069 53.185 1.00 0.00 H +ATOM 3276 HG SER H 195 6.189 24.102 52.472 1.00 0.00 H +ATOM 3277 N GLY H 196 6.807 28.847 52.772 1.00 14.62 N +ATOM 3278 CA GLY H 196 6.377 30.187 53.165 1.00 10.50 C +ATOM 3279 C GLY H 196 7.480 31.250 53.138 1.00 11.63 C +ATOM 3280 O GLY H 196 7.163 32.439 53.172 1.00 15.76 O +ATOM 3281 H GLY H 196 6.621 28.543 51.820 1.00 0.00 H +ATOM 3282 HA2 GLY H 196 5.586 30.509 52.496 1.00 0.00 H +ATOM 3283 HA3 GLY H 196 5.982 30.138 54.178 1.00 0.00 H +ATOM 3284 N GLY H 197 8.754 30.857 53.027 1.00 10.68 N +ATOM 3285 CA GLY H 197 9.883 31.773 52.888 1.00 13.16 C +ATOM 3286 C GLY H 197 9.856 32.585 51.582 1.00 17.66 C +ATOM 3287 O GLY H 197 9.166 32.220 50.623 1.00 15.35 O +ATOM 3288 H GLY H 197 8.960 29.862 53.026 1.00 0.00 H +ATOM 3289 HA2 GLY H 197 9.871 32.456 53.736 1.00 0.00 H +ATOM 3290 HA3 GLY H 197 10.813 31.203 52.918 1.00 0.00 H +ATOM 3291 N PRO H 198 10.588 33.709 51.521 1.00 17.52 N +ATOM 3292 CA PRO H 198 10.596 34.582 50.356 1.00 15.67 C +ATOM 3293 C PRO H 198 11.536 34.096 49.240 1.00 14.42 C +ATOM 3294 O PRO H 198 12.674 33.707 49.490 1.00 16.24 O +ATOM 3295 CB PRO H 198 11.022 35.938 50.914 1.00 16.62 C +ATOM 3296 CG PRO H 198 11.999 35.566 52.032 1.00 14.79 C +ATOM 3297 CD PRO H 198 11.391 34.281 52.597 1.00 15.80 C +ATOM 3298 HA PRO H 198 9.590 34.661 49.950 1.00 0.00 H +ATOM 3299 HB2 PRO H 198 10.154 36.439 51.337 1.00 0.00 H +ATOM 3300 HB3 PRO H 198 11.471 36.569 50.156 1.00 0.00 H +ATOM 3301 HG2 PRO H 198 12.062 36.345 52.792 1.00 0.00 H +ATOM 3302 HG3 PRO H 198 12.985 35.357 51.615 1.00 0.00 H +ATOM 3303 HD2 PRO H 198 10.751 34.524 53.446 1.00 0.00 H +ATOM 3304 HD3 PRO H 198 12.182 33.595 52.904 1.00 0.00 H +ATOM 3305 N PHE H 199 11.079 34.213 47.991 1.00 13.32 N +ATOM 3306 CA PHE H 199 11.938 34.264 46.805 1.00 13.34 C +ATOM 3307 C PHE H 199 12.061 35.736 46.392 1.00 12.47 C +ATOM 3308 O PHE H 199 11.061 36.353 46.000 1.00 13.07 O +ATOM 3309 CB PHE H 199 11.345 33.373 45.702 1.00 12.60 C +ATOM 3310 CG PHE H 199 12.107 33.340 44.386 1.00 14.20 C +ATOM 3311 CD1 PHE H 199 11.978 34.392 43.459 1.00 15.10 C +ATOM 3312 CD2 PHE H 199 12.907 32.230 44.055 1.00 13.31 C +ATOM 3313 CE1 PHE H 199 12.642 34.339 42.220 1.00 17.52 C +ATOM 3314 CE2 PHE H 199 13.591 32.184 42.829 1.00 18.69 C +ATOM 3315 CZ PHE H 199 13.453 33.235 41.908 1.00 16.66 C +ATOM 3316 H PHE H 199 10.113 34.489 47.866 1.00 0.00 H +ATOM 3317 HA PHE H 199 12.928 33.877 47.044 1.00 0.00 H +ATOM 3318 HB2 PHE H 199 11.281 32.358 46.092 1.00 0.00 H +ATOM 3319 HB3 PHE H 199 10.331 33.702 45.495 1.00 0.00 H +ATOM 3320 HD1 PHE H 199 11.361 35.240 43.697 1.00 0.00 H +ATOM 3321 HD2 PHE H 199 12.982 31.389 44.726 1.00 0.00 H +ATOM 3322 HE1 PHE H 199 12.542 35.147 41.508 1.00 0.00 H +ATOM 3323 HE2 PHE H 199 14.210 31.330 42.584 1.00 0.00 H +ATOM 3324 HZ PHE H 199 13.983 33.194 40.967 1.00 0.00 H +ATOM 3325 N VAL H 200 13.255 36.319 46.519 1.00 13.83 N +ATOM 3326 CA VAL H 200 13.503 37.751 46.273 1.00 13.47 C +ATOM 3327 C VAL H 200 14.422 37.993 45.082 1.00 12.92 C +ATOM 3328 O VAL H 200 15.276 37.172 44.768 1.00 11.22 O +ATOM 3329 CB VAL H 200 14.028 38.500 47.517 1.00 13.95 C +ATOM 3330 CG1 VAL H 200 13.084 38.359 48.709 1.00 11.89 C +ATOM 3331 CG2 VAL H 200 15.421 38.046 47.969 1.00 10.15 C +ATOM 3332 H VAL H 200 14.036 35.742 46.827 1.00 0.00 H +ATOM 3333 HA VAL H 200 12.554 38.210 46.018 1.00 0.00 H +ATOM 3334 HB VAL H 200 14.087 39.561 47.270 1.00 0.00 H +ATOM 3335 HG11 VAL H 200 13.391 39.039 49.504 1.00 0.00 H +ATOM 3336 HG12 VAL H 200 12.064 38.598 48.414 1.00 0.00 H +ATOM 3337 HG13 VAL H 200 13.137 37.337 49.079 1.00 0.00 H +ATOM 3338 HG21 VAL H 200 15.746 38.643 48.822 1.00 0.00 H +ATOM 3339 HG22 VAL H 200 15.402 36.994 48.256 1.00 0.00 H +ATOM 3340 HG23 VAL H 200 16.139 38.180 47.163 1.00 0.00 H +ATOM 3341 N MET H 201 14.280 39.152 44.446 1.00 14.18 N +ATOM 3342 CA MET H 201 15.159 39.633 43.377 1.00 13.91 C +ATOM 3343 C MET H 201 15.522 41.092 43.656 1.00 14.59 C +ATOM 3344 O MET H 201 14.674 41.868 44.106 1.00 14.74 O +ATOM 3345 CB MET H 201 14.488 39.473 42.000 1.00 14.65 C +ATOM 3346 CG MET H 201 14.101 38.018 41.705 1.00 18.07 C +ATOM 3347 SD MET H 201 13.266 37.740 40.124 1.00 19.55 S +ATOM 3348 CE MET H 201 14.702 37.593 39.035 1.00 14.95 C +ATOM 3349 H MET H 201 13.539 39.777 44.752 1.00 0.00 H +ATOM 3350 HA MET H 201 16.082 39.050 43.370 1.00 0.00 H +ATOM 3351 HB2 MET H 201 13.589 40.091 41.963 1.00 0.00 H +ATOM 3352 HB3 MET H 201 15.176 39.819 41.227 1.00 0.00 H +ATOM 3353 HG2 MET H 201 14.999 37.404 41.731 1.00 0.00 H +ATOM 3354 HG3 MET H 201 13.429 37.667 42.487 1.00 0.00 H +ATOM 3355 HE1 MET H 201 14.371 37.377 38.022 1.00 0.00 H +ATOM 3356 HE2 MET H 201 15.274 38.520 39.039 1.00 0.00 H +ATOM 3357 HE3 MET H 201 15.332 36.771 39.369 1.00 0.00 H +ATOM 3358 N LYS H 202 16.777 41.479 43.413 1.00 15.14 N +ATOM 3359 CA LYS H 202 17.210 42.880 43.514 1.00 18.08 C +ATOM 3360 C LYS H 202 16.964 43.580 42.184 1.00 17.31 C +ATOM 3361 O LYS H 202 17.524 43.172 41.175 1.00 18.34 O +ATOM 3362 CB LYS H 202 18.678 42.955 43.963 1.00 14.58 C +ATOM 3363 CG LYS H 202 19.100 44.401 44.275 1.00 15.64 C +ATOM 3364 CD LYS H 202 20.453 44.450 44.999 1.00 14.64 C +ATOM 3365 CE LYS H 202 20.880 45.898 45.255 1.00 14.55 C +ATOM 3366 NZ LYS H 202 22.057 45.950 46.150 1.00 15.41 N +ATOM 3367 H LYS H 202 17.426 40.795 43.048 1.00 0.00 H +ATOM 3368 HA LYS H 202 16.612 43.384 44.273 1.00 0.00 H +ATOM 3369 HB2 LYS H 202 18.794 42.357 44.866 1.00 0.00 H +ATOM 3370 HB3 LYS H 202 19.330 42.539 43.193 1.00 0.00 H +ATOM 3371 HG2 LYS H 202 19.164 44.969 43.345 1.00 0.00 H +ATOM 3372 HG3 LYS H 202 18.349 44.863 44.919 1.00 0.00 H +ATOM 3373 HD2 LYS H 202 20.366 43.935 45.953 1.00 0.00 H +ATOM 3374 HD3 LYS H 202 21.221 43.947 44.413 1.00 0.00 H +ATOM 3375 HE2 LYS H 202 21.113 46.371 44.296 1.00 0.00 H +ATOM 3376 HE3 LYS H 202 20.052 46.434 45.724 1.00 0.00 H +ATOM 3377 HZ1 LYS H 202 22.483 46.859 46.192 1.00 0.00 H +ATOM 3378 HZ2 LYS H 202 21.808 45.659 47.096 1.00 0.00 H +ATOM 3379 HZ3 LYS H 202 22.777 45.283 45.857 1.00 0.00 H +ATOM 3380 N SER H 203 16.132 44.618 42.177 1.00 16.61 N +ATOM 3381 CA SER H 203 15.867 45.422 40.983 1.00 18.70 C +ATOM 3382 C SER H 203 17.111 46.210 40.575 1.00 20.56 C +ATOM 3383 O SER H 203 17.580 47.032 41.365 1.00 20.57 O +ATOM 3384 CB SER H 203 14.701 46.370 41.242 1.00 20.24 C +ATOM 3385 OG SER H 203 14.613 47.396 40.265 1.00 24.97 O +ATOM 3386 H SER H 203 15.725 44.905 43.059 1.00 0.00 H +ATOM 3387 HA SER H 203 15.583 44.755 40.181 1.00 0.00 H +ATOM 3388 HB2 SER H 203 13.772 45.798 41.260 1.00 0.00 H +ATOM 3389 HB3 SER H 203 14.851 46.827 42.220 1.00 0.00 H +ATOM 3390 HG SER H 203 13.759 47.308 39.818 1.00 0.00 H +ATOM 3391 N PRO H 204 17.622 46.030 39.349 1.00 21.35 N +ATOM 3392 CA PRO H 204 18.804 46.745 38.889 1.00 20.77 C +ATOM 3393 C PRO H 204 18.507 48.215 38.519 1.00 21.08 C +ATOM 3394 O PRO H 204 19.432 49.004 38.367 1.00 22.68 O +ATOM 3395 CB PRO H 204 19.282 45.891 37.720 1.00 21.59 C +ATOM 3396 CG PRO H 204 17.974 45.422 37.079 1.00 20.35 C +ATOM 3397 CD PRO H 204 17.132 45.127 38.312 1.00 19.22 C +ATOM 3398 HA PRO H 204 19.573 46.744 39.663 1.00 0.00 H +ATOM 3399 HB2 PRO H 204 19.804 45.019 38.102 1.00 0.00 H +ATOM 3400 HB3 PRO H 204 19.960 46.432 37.073 1.00 0.00 H +ATOM 3401 HG2 PRO H 204 18.111 44.530 36.467 1.00 0.00 H +ATOM 3402 HG3 PRO H 204 17.506 46.227 36.512 1.00 0.00 H +ATOM 3403 HD2 PRO H 204 17.282 44.091 38.620 1.00 0.00 H +ATOM 3404 HD3 PRO H 204 16.080 45.310 38.089 1.00 0.00 H +ATOM 3405 N PHE H 204A 17.230 48.613 38.426 1.00 21.17 N +ATOM 3406 CA PHE H 204A 16.825 50.000 38.159 1.00 22.63 C +ATOM 3407 C PHE H 204A 16.903 50.922 39.378 1.00 22.71 C +ATOM 3408 O PHE H 204A 17.267 52.088 39.266 1.00 22.21 O +ATOM 3409 CB PHE H 204A 15.366 50.017 37.713 1.00 23.68 C +ATOM 3410 CG PHE H 204A 15.040 49.186 36.504 1.00 27.89 C +ATOM 3411 CD1 PHE H 204A 15.466 49.608 35.232 1.00 28.02 C +ATOM 3412 CD2 PHE H 204A 14.193 48.072 36.637 1.00 31.07 C +ATOM 3413 CE1 PHE H 204A 14.959 48.981 34.088 1.00 27.20 C +ATOM 3414 CE2 PHE H 204A 13.681 47.457 35.493 1.00 30.83 C +ATOM 3415 CZ PHE H 204A 14.043 47.929 34.220 1.00 30.02 C +ATOM 3416 H PHE H 204A 16.508 47.911 38.472 1.00 0.00 H +ATOM 3417 HA PHE H 204A 17.455 50.421 37.372 1.00 0.00 H +ATOM 3418 HB2 PHE H 204A 14.741 49.682 38.541 1.00 0.00 H +ATOM 3419 HB3 PHE H 204A 15.081 51.049 37.502 1.00 0.00 H +ATOM 3420 HD1 PHE H 204A 16.137 50.448 35.123 1.00 0.00 H +ATOM 3421 HD2 PHE H 204A 13.866 47.732 37.605 1.00 0.00 H +ATOM 3422 HE1 PHE H 204A 15.250 49.319 33.101 1.00 0.00 H +ATOM 3423 HE2 PHE H 204A 13.000 46.625 35.583 1.00 0.00 H +ATOM 3424 HZ PHE H 204A 13.619 47.483 33.333 1.00 0.00 H +ATOM 3425 N ASN H 204B 16.489 50.417 40.545 1.00 21.04 N +ATOM 3426 CA ASN H 204B 16.371 51.220 41.772 1.00 19.68 C +ATOM 3427 C ASN H 204B 17.038 50.588 43.000 1.00 23.04 C +ATOM 3428 O ASN H 204B 16.928 51.117 44.102 1.00 23.87 O +ATOM 3429 CB ASN H 204B 14.908 51.646 42.005 1.00 18.29 C +ATOM 3430 CG ASN H 204B 13.973 50.612 42.605 1.00 17.21 C +ATOM 3431 OD1 ASN H 204B 12.964 50.956 43.183 1.00 19.84 O +ATOM 3432 ND2 ASN H 204B 14.237 49.330 42.548 1.00 13.69 N +ATOM 3433 H ASN H 204B 16.208 49.449 40.540 1.00 0.00 H +ATOM 3434 HA ASN H 204B 16.931 52.144 41.616 1.00 0.00 H +ATOM 3435 HB2 ASN H 204B 14.914 52.496 42.688 1.00 0.00 H +ATOM 3436 HB3 ASN H 204B 14.480 51.986 41.062 1.00 0.00 H +ATOM 3437 HD21 ASN H 204B 14.899 48.969 41.886 1.00 0.00 H +ATOM 3438 HD22 ASN H 204B 13.466 48.779 42.887 1.00 0.00 H +ATOM 3439 N ASN H 205 17.735 49.465 42.807 1.00 23.22 N +ATOM 3440 CA ASN H 205 18.535 48.759 43.809 1.00 22.77 C +ATOM 3441 C ASN H 205 17.761 48.236 45.032 1.00 19.05 C +ATOM 3442 O ASN H 205 18.376 47.862 46.027 1.00 17.90 O +ATOM 3443 CB ASN H 205 19.785 49.592 44.139 1.00 29.51 C +ATOM 3444 CG ASN H 205 20.611 49.822 42.891 1.00 37.29 C +ATOM 3445 OD1 ASN H 205 21.277 48.924 42.414 1.00 42.00 O +ATOM 3446 ND2 ASN H 205 20.564 50.994 42.301 1.00 43.87 N +ATOM 3447 H ASN H 205 17.792 49.090 41.867 1.00 0.00 H +ATOM 3448 HA ASN H 205 18.899 47.852 43.322 1.00 0.00 H +ATOM 3449 HB2 ASN H 205 19.501 50.543 44.588 1.00 0.00 H +ATOM 3450 HB3 ASN H 205 20.407 49.053 44.852 1.00 0.00 H +ATOM 3451 HD21 ASN H 205 20.022 51.745 42.680 1.00 0.00 H +ATOM 3452 HD22 ASN H 205 21.097 51.075 41.450 1.00 0.00 H +ATOM 3453 N ARG H 206 16.427 48.166 44.963 1.00 14.08 N +ATOM 3454 CA ARG H 206 15.583 47.574 46.010 1.00 17.83 C +ATOM 3455 C ARG H 206 15.379 46.078 45.806 1.00 17.12 C +ATOM 3456 O ARG H 206 15.244 45.612 44.674 1.00 14.36 O +ATOM 3457 CB ARG H 206 14.215 48.258 46.059 1.00 17.28 C +ATOM 3458 CG ARG H 206 14.302 49.752 46.371 1.00 21.47 C +ATOM 3459 CD ARG H 206 12.889 50.326 46.421 1.00 23.58 C +ATOM 3460 NE ARG H 206 12.912 51.777 46.660 1.00 28.50 N +ATOM 3461 CZ ARG H 206 12.523 52.381 47.769 1.00 30.84 C +ATOM 3462 NH1 ARG H 206 12.222 51.751 48.864 1.00 26.01 N +ATOM 3463 NH2 ARG H 206 12.401 53.675 47.821 1.00 29.96 N +ATOM 3464 H ARG H 206 15.982 48.514 44.127 1.00 0.00 H +ATOM 3465 HA ARG H 206 16.074 47.711 46.975 1.00 0.00 H +ATOM 3466 HB2 ARG H 206 13.708 48.121 45.105 1.00 0.00 H +ATOM 3467 HB3 ARG H 206 13.620 47.777 46.835 1.00 0.00 H +ATOM 3468 HG2 ARG H 206 14.787 49.892 47.333 1.00 0.00 H +ATOM 3469 HG3 ARG H 206 14.870 50.267 45.597 1.00 0.00 H +ATOM 3470 HD2 ARG H 206 12.389 50.131 45.470 1.00 0.00 H +ATOM 3471 HD3 ARG H 206 12.321 49.814 47.197 1.00 0.00 H +ATOM 3472 HE ARG H 206 13.115 52.347 45.857 1.00 0.00 H +ATOM 3473 HH11 ARG H 206 12.379 50.749 48.945 1.00 0.00 H +ATOM 3474 HH12 ARG H 206 11.778 52.258 49.611 1.00 0.00 H +ATOM 3475 HH21 ARG H 206 12.589 54.237 47.016 1.00 0.00 H +ATOM 3476 HH22 ARG H 206 12.005 54.066 48.666 1.00 0.00 H +ATOM 3477 N TRP H 207 15.276 45.344 46.905 1.00 16.71 N +ATOM 3478 CA TRP H 207 14.830 43.953 46.925 1.00 14.46 C +ATOM 3479 C TRP H 207 13.302 43.845 46.882 1.00 11.86 C +ATOM 3480 O TRP H 207 12.605 44.425 47.718 1.00 12.60 O +ATOM 3481 CB TRP H 207 15.401 43.274 48.167 1.00 13.30 C +ATOM 3482 CG TRP H 207 16.892 43.144 48.145 1.00 12.74 C +ATOM 3483 CD1 TRP H 207 17.784 44.060 48.587 1.00 13.87 C +ATOM 3484 CD2 TRP H 207 17.693 42.055 47.600 1.00 11.88 C +ATOM 3485 NE1 TRP H 207 19.066 43.612 48.377 1.00 12.54 N +ATOM 3486 CE2 TRP H 207 19.072 42.366 47.800 1.00 11.71 C +ATOM 3487 CE3 TRP H 207 17.391 40.836 46.957 1.00 13.37 C +ATOM 3488 CZ2 TRP H 207 20.101 41.505 47.404 1.00 12.44 C +ATOM 3489 CZ3 TRP H 207 18.418 39.962 46.554 1.00 13.70 C +ATOM 3490 CH2 TRP H 207 19.768 40.294 46.780 1.00 13.52 C +ATOM 3491 H TRP H 207 15.485 45.790 47.789 1.00 0.00 H +ATOM 3492 HA TRP H 207 15.231 43.436 46.053 1.00 0.00 H +ATOM 3493 HB2 TRP H 207 15.099 43.832 49.053 1.00 0.00 H +ATOM 3494 HB3 TRP H 207 14.976 42.272 48.246 1.00 0.00 H +ATOM 3495 HD1 TRP H 207 17.550 45.010 49.036 1.00 0.00 H +ATOM 3496 HE1 TRP H 207 19.892 44.185 48.568 1.00 0.00 H +ATOM 3497 HE3 TRP H 207 16.359 40.583 46.773 1.00 0.00 H +ATOM 3498 HZ2 TRP H 207 21.137 41.775 47.570 1.00 0.00 H +ATOM 3499 HZ3 TRP H 207 18.172 39.031 46.061 1.00 0.00 H +ATOM 3500 HH2 TRP H 207 20.557 39.624 46.468 1.00 0.00 H +ATOM 3501 N TYR H 208 12.795 43.057 45.936 1.00 11.53 N +ATOM 3502 CA TYR H 208 11.378 42.735 45.775 1.00 11.67 C +ATOM 3503 C TYR H 208 11.141 41.251 46.006 1.00 13.00 C +ATOM 3504 O TYR H 208 11.911 40.419 45.525 1.00 14.12 O +ATOM 3505 CB TYR H 208 10.901 43.097 44.367 1.00 13.00 C +ATOM 3506 CG TYR H 208 10.859 44.580 44.096 1.00 12.63 C +ATOM 3507 CD1 TYR H 208 12.022 45.250 43.684 1.00 14.27 C +ATOM 3508 CD2 TYR H 208 9.654 45.288 44.263 1.00 11.06 C +ATOM 3509 CE1 TYR H 208 11.971 46.630 43.432 1.00 17.12 C +ATOM 3510 CE2 TYR H 208 9.595 46.666 43.986 1.00 14.05 C +ATOM 3511 CZ TYR H 208 10.762 47.338 43.568 1.00 17.96 C +ATOM 3512 OH TYR H 208 10.740 48.666 43.298 1.00 20.85 O +ATOM 3513 H TYR H 208 13.439 42.612 45.288 1.00 0.00 H +ATOM 3514 HA TYR H 208 10.788 43.297 46.496 1.00 0.00 H +ATOM 3515 HB2 TYR H 208 11.550 42.617 43.631 1.00 0.00 H +ATOM 3516 HB3 TYR H 208 9.897 42.694 44.223 1.00 0.00 H +ATOM 3517 HD1 TYR H 208 12.949 44.706 43.569 1.00 0.00 H +ATOM 3518 HD2 TYR H 208 8.780 44.773 44.626 1.00 0.00 H +ATOM 3519 HE1 TYR H 208 12.853 47.149 43.124 1.00 0.00 H +ATOM 3520 HE2 TYR H 208 8.670 47.212 44.110 1.00 0.00 H +ATOM 3521 HH TYR H 208 9.874 48.953 42.998 1.00 0.00 H +ATOM 3522 N GLN H 209 10.051 40.903 46.687 1.00 13.92 N +ATOM 3523 CA GLN H 209 9.624 39.513 46.790 1.00 16.28 C +ATOM 3524 C GLN H 209 8.763 39.113 45.589 1.00 14.21 C +ATOM 3525 O GLN H 209 7.602 39.510 45.474 1.00 13.56 O +ATOM 3526 CB GLN H 209 8.919 39.277 48.121 1.00 15.66 C +ATOM 3527 CG GLN H 209 8.592 37.785 48.269 1.00 18.56 C +ATOM 3528 CD GLN H 209 7.974 37.458 49.612 1.00 18.01 C +ATOM 3529 OE1 GLN H 209 7.879 38.282 50.503 1.00 19.27 O +ATOM 3530 NE2 GLN H 209 7.545 36.235 49.814 1.00 11.07 N +ATOM 3531 H GLN H 209 9.452 41.633 47.065 1.00 0.00 H +ATOM 3532 HA GLN H 209 10.508 38.876 46.787 1.00 0.00 H +ATOM 3533 HB2 GLN H 209 9.588 39.579 48.927 1.00 0.00 H +ATOM 3534 HB3 GLN H 209 8.003 39.868 48.174 1.00 0.00 H +ATOM 3535 HG2 GLN H 209 7.898 37.477 47.490 1.00 0.00 H +ATOM 3536 HG3 GLN H 209 9.507 37.201 48.166 1.00 0.00 H +ATOM 3537 HE21 GLN H 209 7.660 35.543 49.080 1.00 0.00 H +ATOM 3538 HE22 GLN H 209 7.175 36.008 50.723 1.00 0.00 H +ATOM 3539 N MET H 210 9.325 38.291 44.707 1.00 14.46 N +ATOM 3540 CA MET H 210 8.627 37.798 43.516 1.00 14.07 C +ATOM 3541 C MET H 210 7.843 36.514 43.789 1.00 16.36 C +ATOM 3542 O MET H 210 6.810 36.280 43.155 1.00 17.91 O +ATOM 3543 CB MET H 210 9.624 37.593 42.366 1.00 13.19 C +ATOM 3544 CG MET H 210 10.505 38.823 42.115 1.00 17.31 C +ATOM 3545 SD MET H 210 9.627 40.402 42.002 1.00 25.00 S +ATOM 3546 CE MET H 210 8.695 40.116 40.484 1.00 20.80 C +ATOM 3547 H MET H 210 10.266 37.963 44.891 1.00 0.00 H +ATOM 3548 HA MET H 210 7.901 38.546 43.198 1.00 0.00 H +ATOM 3549 HB2 MET H 210 10.270 36.745 42.579 1.00 0.00 H +ATOM 3550 HB3 MET H 210 9.065 37.365 41.460 1.00 0.00 H +ATOM 3551 HG2 MET H 210 11.244 38.900 42.914 1.00 0.00 H +ATOM 3552 HG3 MET H 210 11.036 38.675 41.180 1.00 0.00 H +ATOM 3553 HE1 MET H 210 8.049 40.974 40.315 1.00 0.00 H +ATOM 3554 HE2 MET H 210 9.387 40.005 39.648 1.00 0.00 H +ATOM 3555 HE3 MET H 210 8.080 39.222 40.578 1.00 0.00 H +ATOM 3556 N GLY H 211 8.310 35.703 44.745 1.00 15.41 N +ATOM 3557 CA GLY H 211 7.714 34.413 45.069 1.00 15.09 C +ATOM 3558 C GLY H 211 7.634 34.095 46.559 1.00 14.83 C +ATOM 3559 O GLY H 211 8.268 34.737 47.400 1.00 15.08 O +ATOM 3560 H GLY H 211 9.146 35.979 45.251 1.00 0.00 H +ATOM 3561 HA2 GLY H 211 6.712 34.389 44.667 1.00 0.00 H +ATOM 3562 HA3 GLY H 211 8.275 33.616 44.584 1.00 0.00 H +ATOM 3563 N ILE H 212 6.854 33.067 46.873 1.00 14.91 N +ATOM 3564 CA ILE H 212 6.794 32.412 48.186 1.00 14.28 C +ATOM 3565 C ILE H 212 7.135 30.942 47.956 1.00 16.21 C +ATOM 3566 O ILE H 212 6.560 30.355 47.041 1.00 14.67 O +ATOM 3567 CB ILE H 212 5.386 32.544 48.808 1.00 13.67 C +ATOM 3568 CG1 ILE H 212 4.941 34.015 48.952 1.00 12.49 C +ATOM 3569 CG2 ILE H 212 5.320 31.845 50.170 1.00 15.05 C +ATOM 3570 CD1 ILE H 212 3.444 34.172 49.227 1.00 13.13 C +ATOM 3571 H ILE H 212 6.346 32.616 46.123 1.00 0.00 H +ATOM 3572 HA ILE H 212 7.526 32.848 48.865 1.00 0.00 H +ATOM 3573 HB ILE H 212 4.685 32.036 48.150 1.00 0.00 H +ATOM 3574 HG12 ILE H 212 5.499 34.489 49.758 1.00 0.00 H +ATOM 3575 HG13 ILE H 212 5.148 34.556 48.032 1.00 0.00 H +ATOM 3576 HG21 ILE H 212 4.310 31.894 50.570 1.00 0.00 H +ATOM 3577 HG22 ILE H 212 5.578 30.791 50.077 1.00 0.00 H +ATOM 3578 HG23 ILE H 212 6.008 32.327 50.864 1.00 0.00 H +ATOM 3579 HD11 ILE H 212 3.177 35.225 49.158 1.00 0.00 H +ATOM 3580 HD12 ILE H 212 2.865 33.612 48.493 1.00 0.00 H +ATOM 3581 HD13 ILE H 212 3.203 33.820 50.229 1.00 0.00 H +ATOM 3582 N VAL H 213 8.037 30.350 48.743 1.00 16.38 N +ATOM 3583 CA VAL H 213 8.340 28.907 48.680 1.00 15.52 C +ATOM 3584 C VAL H 213 7.043 28.122 48.921 1.00 16.31 C +ATOM 3585 O VAL H 213 6.468 28.228 50.007 1.00 14.56 O +ATOM 3586 CB VAL H 213 9.401 28.519 49.735 1.00 18.16 C +ATOM 3587 CG1 VAL H 213 9.716 27.018 49.681 1.00 15.53 C +ATOM 3588 CG2 VAL H 213 10.737 29.259 49.579 1.00 13.59 C +ATOM 3589 H VAL H 213 8.470 30.897 49.482 1.00 0.00 H +ATOM 3590 HA VAL H 213 8.727 28.657 47.692 1.00 0.00 H +ATOM 3591 HB VAL H 213 9.005 28.759 50.721 1.00 0.00 H +ATOM 3592 HG11 VAL H 213 10.442 26.772 50.456 1.00 0.00 H +ATOM 3593 HG12 VAL H 213 8.822 26.423 49.864 1.00 0.00 H +ATOM 3594 HG13 VAL H 213 10.124 26.749 48.706 1.00 0.00 H +ATOM 3595 HG21 VAL H 213 11.354 29.065 50.458 1.00 0.00 H +ATOM 3596 HG22 VAL H 213 11.270 28.893 48.706 1.00 0.00 H +ATOM 3597 HG23 VAL H 213 10.592 30.334 49.498 1.00 0.00 H +ATOM 3598 N SER H 214 6.555 27.377 47.924 1.00 16.54 N +ATOM 3599 CA SER H 214 5.259 26.689 48.002 1.00 16.56 C +ATOM 3600 C SER H 214 5.416 25.173 48.075 1.00 18.44 C +ATOM 3601 O SER H 214 5.014 24.577 49.069 1.00 20.53 O +ATOM 3602 CB SER H 214 4.353 27.143 46.854 1.00 17.63 C +ATOM 3603 OG SER H 214 3.081 26.537 46.921 1.00 17.80 O +ATOM 3604 H SER H 214 7.061 27.318 47.047 1.00 0.00 H +ATOM 3605 HA SER H 214 4.746 26.983 48.918 1.00 0.00 H +ATOM 3606 HB2 SER H 214 4.230 28.224 46.910 1.00 0.00 H +ATOM 3607 HB3 SER H 214 4.811 26.887 45.900 1.00 0.00 H +ATOM 3608 HG SER H 214 2.694 26.714 47.811 1.00 0.00 H +ATOM 3609 N TRP H 215 6.028 24.529 47.080 1.00 19.33 N +ATOM 3610 CA TRP H 215 6.170 23.070 47.077 1.00 19.51 C +ATOM 3611 C TRP H 215 7.279 22.588 46.150 1.00 21.55 C +ATOM 3612 O TRP H 215 7.757 23.317 45.287 1.00 23.71 O +ATOM 3613 CB TRP H 215 4.825 22.409 46.729 1.00 20.17 C +ATOM 3614 CG TRP H 215 4.226 22.710 45.385 1.00 23.92 C +ATOM 3615 CD1 TRP H 215 3.386 23.731 45.104 1.00 23.17 C +ATOM 3616 CD2 TRP H 215 4.382 21.976 44.134 1.00 25.10 C +ATOM 3617 NE1 TRP H 215 3.021 23.692 43.774 1.00 21.69 N +ATOM 3618 CE2 TRP H 215 3.605 22.627 43.127 1.00 25.50 C +ATOM 3619 CE3 TRP H 215 5.071 20.803 43.757 1.00 25.74 C +ATOM 3620 CZ2 TRP H 215 3.535 22.158 41.810 1.00 25.74 C +ATOM 3621 CZ3 TRP H 215 5.005 20.322 42.436 1.00 23.98 C +ATOM 3622 CH2 TRP H 215 4.253 21.002 41.464 1.00 25.32 C +ATOM 3623 H TRP H 215 6.426 25.048 46.306 1.00 0.00 H +ATOM 3624 HA TRP H 215 6.444 22.748 48.084 1.00 0.00 H +ATOM 3625 HB2 TRP H 215 4.943 21.328 46.802 1.00 0.00 H +ATOM 3626 HB3 TRP H 215 4.115 22.682 47.501 1.00 0.00 H +ATOM 3627 HD1 TRP H 215 3.039 24.450 45.830 1.00 0.00 H +ATOM 3628 HE1 TRP H 215 2.357 24.331 43.365 1.00 0.00 H +ATOM 3629 HE3 TRP H 215 5.655 20.272 44.495 1.00 0.00 H +ATOM 3630 HZ2 TRP H 215 2.948 22.687 41.078 1.00 0.00 H +ATOM 3631 HZ3 TRP H 215 5.547 19.429 42.158 1.00 0.00 H +ATOM 3632 HH2 TRP H 215 4.239 20.634 40.449 1.00 0.00 H +ATOM 3633 N GLY H 216 7.674 21.336 46.338 1.00 23.48 N +ATOM 3634 CA GLY H 216 8.645 20.625 45.520 1.00 24.77 C +ATOM 3635 C GLY H 216 8.383 19.125 45.617 1.00 26.50 C +ATOM 3636 O GLY H 216 7.545 18.675 46.401 1.00 28.14 O +ATOM 3637 H GLY H 216 7.229 20.789 47.061 1.00 0.00 H +ATOM 3638 HA2 GLY H 216 8.563 20.936 44.477 1.00 0.00 H +ATOM 3639 HA3 GLY H 216 9.656 20.833 45.873 1.00 0.00 H +ATOM 3640 N GLU H 217 9.074 18.342 44.797 1.00 27.09 N +ATOM 3641 CA GLU H 217 8.940 16.884 44.773 1.00 28.65 C +ATOM 3642 C GLU H 217 10.252 16.242 45.234 1.00 27.74 C +ATOM 3643 O GLU H 217 11.064 15.807 44.411 1.00 28.51 O +ATOM 3644 CB GLU H 217 8.503 16.412 43.375 1.00 31.03 C +ATOM 3645 CG GLU H 217 7.063 16.828 43.016 1.00 39.07 C +ATOM 3646 CD GLU H 217 6.680 16.447 41.574 1.00 41.51 C +ATOM 3647 OE1 GLU H 217 7.575 16.304 40.714 1.00 46.04 O +ATOM 3648 OE2 GLU H 217 5.486 16.252 41.264 1.00 44.19 O +ATOM 3649 H GLU H 217 9.786 18.770 44.222 1.00 0.00 H +ATOM 3650 HA GLU H 217 8.168 16.569 45.476 1.00 0.00 H +ATOM 3651 HB2 GLU H 217 9.196 16.824 42.640 1.00 0.00 H +ATOM 3652 HB3 GLU H 217 8.562 15.323 43.337 1.00 0.00 H +ATOM 3653 HG2 GLU H 217 6.378 16.350 43.721 1.00 0.00 H +ATOM 3654 HG3 GLU H 217 6.963 17.909 43.121 1.00 0.00 H +ATOM 3655 N GLY H 219 10.432 16.151 46.554 1.00 25.89 N +ATOM 3656 CA GLY H 219 11.741 15.934 47.181 1.00 27.84 C +ATOM 3657 C GLY H 219 12.460 17.265 47.393 1.00 28.76 C +ATOM 3658 O GLY H 219 11.807 18.309 47.379 1.00 29.67 O +ATOM 3659 H GLY H 219 9.749 16.615 47.137 1.00 0.00 H +ATOM 3660 HA2 GLY H 219 11.623 15.448 48.149 1.00 0.00 H +ATOM 3661 HA3 GLY H 219 12.368 15.307 46.553 1.00 0.00 H +ATOM 3662 N CYS H 220 13.780 17.223 47.560 1.00 27.85 N +ATOM 3663 CA CYS H 220 14.610 18.428 47.643 1.00 27.37 C +ATOM 3664 C CYS H 220 15.868 18.248 46.793 1.00 27.92 C +ATOM 3665 O CYS H 220 16.576 17.256 46.976 1.00 30.57 O +ATOM 3666 CB CYS H 220 15.003 18.715 49.099 1.00 25.02 C +ATOM 3667 SG CYS H 220 13.668 18.699 50.325 1.00 0.00 S +ATOM 3668 H CYS H 220 14.248 16.321 47.575 1.00 0.00 H +ATOM 3669 HA CYS H 220 14.057 19.290 47.261 1.00 0.00 H +ATOM 3670 HB2 CYS H 220 15.752 17.986 49.408 1.00 0.00 H +ATOM 3671 HB3 CYS H 220 15.464 19.703 49.119 1.00 0.00 H +ATOM 3672 N ASP H 221 16.151 19.195 45.895 1.00 26.43 N +ATOM 3673 CA ASP H 221 17.353 19.199 45.042 1.00 27.64 C +ATOM 3674 C ASP H 221 17.510 17.904 44.221 1.00 28.89 C +ATOM 3675 O ASP H 221 18.601 17.350 44.063 1.00 28.83 O +ATOM 3676 CB ASP H 221 18.589 19.537 45.889 1.00 26.29 C +ATOM 3677 CG ASP H 221 19.830 19.851 45.053 1.00 28.67 C +ATOM 3678 OD1 ASP H 221 19.725 20.651 44.098 1.00 29.60 O +ATOM 3679 OD2 ASP H 221 20.910 19.305 45.375 1.00 29.73 O +ATOM 3680 H ASP H 221 15.492 19.972 45.792 1.00 0.00 H +ATOM 3681 HA ASP H 221 17.231 20.005 44.317 1.00 0.00 H +ATOM 3682 HB2 ASP H 221 18.364 20.414 46.493 1.00 0.00 H +ATOM 3683 HB3 ASP H 221 18.801 18.702 46.556 1.00 0.00 H +ATOM 3684 N ARG H 221A 16.388 17.362 43.735 1.00 26.15 N +ATOM 3685 CA ARG H 221A 16.382 16.162 42.894 1.00 28.83 C +ATOM 3686 C ARG H 221A 16.540 16.543 41.430 1.00 30.33 C +ATOM 3687 O ARG H 221A 15.791 17.373 40.924 1.00 31.61 O +ATOM 3688 CB ARG H 221A 15.124 15.324 43.146 1.00 28.92 C +ATOM 3689 CG ARG H 221A 15.074 14.861 44.612 1.00 34.88 C +ATOM 3690 CD ARG H 221A 14.448 13.474 44.747 1.00 39.42 C +ATOM 3691 NE ARG H 221A 12.999 13.499 44.486 1.00 41.68 N +ATOM 3692 CZ ARG H 221A 12.069 12.941 45.235 1.00 42.26 C +ATOM 3693 NH1 ARG H 221A 12.324 12.363 46.366 1.00 40.31 N +ATOM 3694 NH2 ARG H 221A 10.826 12.999 44.859 1.00 44.31 N +ATOM 3695 H ARG H 221A 15.531 17.877 43.879 1.00 0.00 H +ATOM 3696 HA ARG H 221A 17.251 15.555 43.154 1.00 0.00 H +ATOM 3697 HB2 ARG H 221A 14.230 15.904 42.916 1.00 0.00 H +ATOM 3698 HB3 ARG H 221A 15.159 14.458 42.483 1.00 0.00 H +ATOM 3699 HG2 ARG H 221A 16.088 14.797 45.011 1.00 0.00 H +ATOM 3700 HG3 ARG H 221A 14.524 15.586 45.214 1.00 0.00 H +ATOM 3701 HD2 ARG H 221A 14.934 12.793 44.047 1.00 0.00 H +ATOM 3702 HD3 ARG H 221A 14.663 13.105 45.749 1.00 0.00 H +ATOM 3703 HE ARG H 221A 12.682 14.121 43.761 1.00 0.00 H +ATOM 3704 HH11 ARG H 221A 13.189 12.622 46.858 1.00 0.00 H +ATOM 3705 HH12 ARG H 221A 11.622 12.067 47.012 1.00 0.00 H +ATOM 3706 HH21 ARG H 221A 10.622 13.769 44.238 1.00 0.00 H +ATOM 3707 HH22 ARG H 221A 10.134 12.657 45.492 1.00 0.00 H +ATOM 3708 N ASP H 222 17.469 15.898 40.732 1.00 30.26 N +ATOM 3709 CA ASP H 222 17.728 16.173 39.319 1.00 31.80 C +ATOM 3710 C ASP H 222 16.464 16.044 38.459 1.00 31.23 C +ATOM 3711 O ASP H 222 15.709 15.073 38.544 1.00 31.16 O +ATOM 3712 CB ASP H 222 18.852 15.276 38.787 1.00 35.73 C +ATOM 3713 CG ASP H 222 20.119 15.452 39.617 1.00 40.54 C +ATOM 3714 OD1 ASP H 222 20.978 16.268 39.230 1.00 42.68 O +ATOM 3715 OD2 ASP H 222 20.190 14.869 40.720 1.00 44.39 O +ATOM 3716 H ASP H 222 18.117 15.286 41.212 1.00 0.00 H +ATOM 3717 HA ASP H 222 18.079 17.206 39.250 1.00 0.00 H +ATOM 3718 HB2 ASP H 222 18.536 14.232 38.829 1.00 0.00 H +ATOM 3719 HB3 ASP H 222 19.056 15.531 37.746 1.00 0.00 H +ATOM 3720 N GLY H 223 16.227 17.055 37.623 1.00 30.59 N +ATOM 3721 CA GLY H 223 15.064 17.126 36.742 1.00 30.48 C +ATOM 3722 C GLY H 223 13.765 17.495 37.461 1.00 31.73 C +ATOM 3723 O GLY H 223 12.709 17.461 36.831 1.00 32.83 O +ATOM 3724 H GLY H 223 16.847 17.853 37.661 1.00 0.00 H +ATOM 3725 HA2 GLY H 223 15.250 17.882 35.979 1.00 0.00 H +ATOM 3726 HA3 GLY H 223 14.921 16.162 36.253 1.00 0.00 H +ATOM 3727 N LYS H 224 13.825 17.846 38.750 1.00 29.00 N +ATOM 3728 CA LYS H 224 12.741 18.456 39.528 1.00 26.16 C +ATOM 3729 C LYS H 224 13.092 19.906 39.850 1.00 26.56 C +ATOM 3730 O LYS H 224 14.244 20.308 39.751 1.00 25.49 O +ATOM 3731 CB LYS H 224 12.482 17.636 40.806 1.00 29.60 C +ATOM 3732 CG LYS H 224 12.109 16.171 40.531 1.00 31.25 C +ATOM 3733 CD LYS H 224 10.803 16.096 39.739 1.00 31.32 C +ATOM 3734 CE LYS H 224 10.333 14.655 39.594 1.00 34.90 C +ATOM 3735 NZ LYS H 224 8.943 14.660 39.105 1.00 36.43 N +ATOM 3736 H LYS H 224 14.736 17.830 39.205 1.00 0.00 H +ATOM 3737 HA LYS H 224 11.836 18.495 38.925 1.00 0.00 H +ATOM 3738 HB2 LYS H 224 13.368 17.662 41.438 1.00 0.00 H +ATOM 3739 HB3 LYS H 224 11.675 18.103 41.373 1.00 0.00 H +ATOM 3740 HG2 LYS H 224 12.908 15.668 39.985 1.00 0.00 H +ATOM 3741 HG3 LYS H 224 11.974 15.665 41.488 1.00 0.00 H +ATOM 3742 HD2 LYS H 224 10.050 16.680 40.270 1.00 0.00 H +ATOM 3743 HD3 LYS H 224 10.937 16.521 38.744 1.00 0.00 H +ATOM 3744 HE2 LYS H 224 10.996 14.136 38.895 1.00 0.00 H +ATOM 3745 HE3 LYS H 224 10.387 14.172 40.572 1.00 0.00 H +ATOM 3746 HZ1 LYS H 224 8.548 13.745 39.005 1.00 0.00 H +ATOM 3747 HZ2 LYS H 224 8.372 15.222 39.742 1.00 0.00 H +ATOM 3748 HZ3 LYS H 224 8.894 15.180 38.229 1.00 0.00 H +ATOM 3749 N TYR H 225 12.079 20.686 40.216 1.00 23.97 N +ATOM 3750 CA TYR H 225 12.218 22.117 40.483 1.00 23.07 C +ATOM 3751 C TYR H 225 11.353 22.524 41.671 1.00 21.64 C +ATOM 3752 O TYR H 225 10.284 21.944 41.890 1.00 23.17 O +ATOM 3753 CB TYR H 225 11.844 22.930 39.232 1.00 20.37 C +ATOM 3754 CG TYR H 225 12.652 22.570 38.001 1.00 23.57 C +ATOM 3755 CD1 TYR H 225 13.942 23.104 37.826 1.00 21.16 C +ATOM 3756 CD2 TYR H 225 12.149 21.634 37.078 1.00 22.72 C +ATOM 3757 CE1 TYR H 225 14.736 22.693 36.739 1.00 22.05 C +ATOM 3758 CE2 TYR H 225 12.941 21.213 35.993 1.00 21.98 C +ATOM 3759 CZ TYR H 225 14.241 21.738 35.830 1.00 23.63 C +ATOM 3760 OH TYR H 225 15.012 21.296 34.804 1.00 28.31 O +ATOM 3761 H TYR H 225 11.170 20.279 40.353 1.00 0.00 H +ATOM 3762 HA TYR H 225 13.258 22.340 40.737 1.00 0.00 H +ATOM 3763 HB2 TYR H 225 10.784 22.783 39.020 1.00 0.00 H +ATOM 3764 HB3 TYR H 225 11.992 23.989 39.446 1.00 0.00 H +ATOM 3765 HD1 TYR H 225 14.347 23.796 38.552 1.00 0.00 H +ATOM 3766 HD2 TYR H 225 11.175 21.203 37.240 1.00 0.00 H +ATOM 3767 HE1 TYR H 225 15.743 23.073 36.625 1.00 0.00 H +ATOM 3768 HE2 TYR H 225 12.568 20.472 35.306 1.00 0.00 H +ATOM 3769 HH TYR H 225 14.634 20.523 34.390 1.00 0.00 H +ATOM 3770 N GLY H 226 11.788 23.552 42.395 1.00 21.05 N +ATOM 3771 CA GLY H 226 10.978 24.196 43.420 1.00 18.68 C +ATOM 3772 C GLY H 226 9.900 25.060 42.769 1.00 15.68 C +ATOM 3773 O GLY H 226 10.171 25.783 41.809 1.00 15.73 O +ATOM 3774 H GLY H 226 12.680 23.977 42.166 1.00 0.00 H +ATOM 3775 HA2 GLY H 226 10.515 23.439 44.054 1.00 0.00 H +ATOM 3776 HA3 GLY H 226 11.612 24.826 44.044 1.00 0.00 H +ATOM 3777 N PHE H 227 8.674 24.998 43.281 1.00 13.92 N +ATOM 3778 CA PHE H 227 7.544 25.809 42.842 1.00 15.75 C +ATOM 3779 C PHE H 227 7.222 26.898 43.859 1.00 16.02 C +ATOM 3780 O PHE H 227 7.187 26.683 45.075 1.00 15.18 O +ATOM 3781 CB PHE H 227 6.320 24.941 42.535 1.00 16.42 C +ATOM 3782 CG PHE H 227 6.477 24.149 41.254 1.00 20.13 C +ATOM 3783 CD1 PHE H 227 7.221 22.957 41.250 1.00 22.53 C +ATOM 3784 CD2 PHE H 227 5.925 24.633 40.053 1.00 21.57 C +ATOM 3785 CE1 PHE H 227 7.418 22.252 40.052 1.00 22.50 C +ATOM 3786 CE2 PHE H 227 6.118 23.924 38.854 1.00 21.09 C +ATOM 3787 CZ PHE H 227 6.863 22.731 38.855 1.00 22.37 C +ATOM 3788 H PHE H 227 8.515 24.366 44.059 1.00 0.00 H +ATOM 3789 HA PHE H 227 7.816 26.305 41.911 1.00 0.00 H +ATOM 3790 HB2 PHE H 227 6.137 24.260 43.367 1.00 0.00 H +ATOM 3791 HB3 PHE H 227 5.444 25.583 42.441 1.00 0.00 H +ATOM 3792 HD1 PHE H 227 7.653 22.583 42.169 1.00 0.00 H +ATOM 3793 HD2 PHE H 227 5.363 25.553 40.053 1.00 0.00 H +ATOM 3794 HE1 PHE H 227 7.998 21.339 40.060 1.00 0.00 H +ATOM 3795 HE2 PHE H 227 5.693 24.289 37.933 1.00 0.00 H +ATOM 3796 HZ PHE H 227 7.009 22.172 37.943 1.00 0.00 H +ATOM 3797 N TYR H 228 6.942 28.082 43.325 1.00 16.22 N +ATOM 3798 CA TYR H 228 6.763 29.307 44.082 1.00 13.60 C +ATOM 3799 C TYR H 228 5.445 29.972 43.727 1.00 13.52 C +ATOM 3800 O TYR H 228 5.088 30.087 42.551 1.00 15.30 O +ATOM 3801 CB TYR H 228 7.924 30.271 43.814 1.00 12.47 C +ATOM 3802 CG TYR H 228 9.278 29.704 44.172 1.00 14.57 C +ATOM 3803 CD1 TYR H 228 9.943 28.861 43.262 1.00 14.49 C +ATOM 3804 CD2 TYR H 228 9.853 29.982 45.427 1.00 14.51 C +ATOM 3805 CE1 TYR H 228 11.158 28.256 43.624 1.00 15.91 C +ATOM 3806 CE2 TYR H 228 11.089 29.405 45.774 1.00 14.56 C +ATOM 3807 CZ TYR H 228 11.730 28.524 44.879 1.00 16.10 C +ATOM 3808 OH TYR H 228 12.908 27.942 45.211 1.00 18.35 O +ATOM 3809 H TYR H 228 7.005 28.169 42.318 1.00 0.00 H +ATOM 3810 HA TYR H 228 6.757 29.057 45.139 1.00 0.00 H +ATOM 3811 HB2 TYR H 228 7.925 30.532 42.755 1.00 0.00 H +ATOM 3812 HB3 TYR H 228 7.760 31.188 44.382 1.00 0.00 H +ATOM 3813 HD1 TYR H 228 9.509 28.644 42.296 1.00 0.00 H +ATOM 3814 HD2 TYR H 228 9.348 30.632 46.124 1.00 0.00 H +ATOM 3815 HE1 TYR H 228 11.657 27.570 42.954 1.00 0.00 H +ATOM 3816 HE2 TYR H 228 11.562 29.635 46.712 1.00 0.00 H +ATOM 3817 HH TYR H 228 12.824 27.293 45.914 1.00 0.00 H +ATOM 3818 N THR H 229 4.745 30.477 44.738 1.00 14.49 N +ATOM 3819 CA THR H 229 3.538 31.275 44.530 1.00 15.95 C +ATOM 3820 C THR H 229 3.905 32.599 43.869 1.00 16.26 C +ATOM 3821 O THR H 229 4.721 33.348 44.395 1.00 14.94 O +ATOM 3822 CB THR H 229 2.812 31.540 45.850 1.00 14.73 C +ATOM 3823 OG1 THR H 229 2.582 30.321 46.499 1.00 16.83 O +ATOM 3824 CG2 THR H 229 1.462 32.199 45.604 1.00 15.15 C +ATOM 3825 H THR H 229 5.069 30.312 45.688 1.00 0.00 H +ATOM 3826 HA THR H 229 2.866 30.717 43.878 1.00 0.00 H +ATOM 3827 HB THR H 229 3.416 32.187 46.482 1.00 0.00 H +ATOM 3828 HG1 THR H 229 2.148 30.486 47.358 1.00 0.00 H +ATOM 3829 HG21 THR H 229 0.920 32.259 46.540 1.00 0.00 H +ATOM 3830 HG22 THR H 229 1.618 33.206 45.220 1.00 0.00 H +ATOM 3831 HG23 THR H 229 0.883 31.611 44.891 1.00 0.00 H +ATOM 3832 N HIS H 230 3.291 32.915 42.730 1.00 16.62 N +ATOM 3833 CA HIS H 230 3.527 34.146 41.970 1.00 16.26 C +ATOM 3834 C HIS H 230 2.924 35.354 42.699 1.00 16.82 C +ATOM 3835 O HIS H 230 1.715 35.605 42.616 1.00 17.15 O +ATOM 3836 CB HIS H 230 2.939 33.967 40.563 1.00 18.26 C +ATOM 3837 CG HIS H 230 3.379 35.011 39.571 1.00 22.05 C +ATOM 3838 ND1 HIS H 230 3.356 36.401 39.755 1.00 25.79 N +ATOM 3839 CD2 HIS H 230 3.808 34.738 38.306 1.00 23.76 C +ATOM 3840 CE1 HIS H 230 3.824 36.918 38.607 1.00 26.10 C +ATOM 3841 NE2 HIS H 230 4.080 35.948 37.714 1.00 24.01 N +ATOM 3842 H HIS H 230 2.632 32.240 42.360 1.00 0.00 H +ATOM 3843 HA HIS H 230 4.602 34.306 41.878 1.00 0.00 H +ATOM 3844 HB2 HIS H 230 3.254 32.995 40.180 1.00 0.00 H +ATOM 3845 HB3 HIS H 230 1.851 33.964 40.614 1.00 0.00 H +ATOM 3846 HD2 HIS H 230 3.925 33.754 37.870 1.00 0.00 H +ATOM 3847 HE1 HIS H 230 4.009 37.968 38.428 1.00 0.00 H +ATOM 3848 HE2 HIS H 230 4.527 36.086 36.815 1.00 0.00 H +ATOM 3849 N VAL H 231 3.752 36.101 43.437 1.00 16.95 N +ATOM 3850 CA VAL H 231 3.280 37.168 44.338 1.00 16.48 C +ATOM 3851 C VAL H 231 2.542 38.266 43.575 1.00 17.13 C +ATOM 3852 O VAL H 231 1.448 38.668 43.982 1.00 17.37 O +ATOM 3853 CB VAL H 231 4.442 37.746 45.174 1.00 15.80 C +ATOM 3854 CG1 VAL H 231 4.054 39.007 45.960 1.00 15.42 C +ATOM 3855 CG2 VAL H 231 4.914 36.704 46.194 1.00 12.48 C +ATOM 3856 H VAL H 231 4.736 35.842 43.473 1.00 0.00 H +ATOM 3857 HA VAL H 231 2.560 36.734 45.032 1.00 0.00 H +ATOM 3858 HB VAL H 231 5.267 38.003 44.511 1.00 0.00 H +ATOM 3859 HG11 VAL H 231 4.898 39.314 46.581 1.00 0.00 H +ATOM 3860 HG12 VAL H 231 3.828 39.828 45.281 1.00 0.00 H +ATOM 3861 HG13 VAL H 231 3.196 38.806 46.600 1.00 0.00 H +ATOM 3862 HG21 VAL H 231 5.770 37.090 46.744 1.00 0.00 H +ATOM 3863 HG22 VAL H 231 4.113 36.476 46.897 1.00 0.00 H +ATOM 3864 HG23 VAL H 231 5.212 35.789 45.688 1.00 0.00 H +ATOM 3865 N PHE H 232 3.074 38.722 42.434 1.00 17.44 N +ATOM 3866 CA PHE H 232 2.431 39.803 41.681 1.00 19.00 C +ATOM 3867 C PHE H 232 1.034 39.417 41.169 1.00 19.78 C +ATOM 3868 O PHE H 232 0.101 40.216 41.295 1.00 19.19 O +ATOM 3869 CB PHE H 232 3.312 40.311 40.535 1.00 23.04 C +ATOM 3870 CG PHE H 232 2.593 41.383 39.737 1.00 27.23 C +ATOM 3871 CD1 PHE H 232 2.366 42.644 40.317 1.00 26.40 C +ATOM 3872 CD2 PHE H 232 2.024 41.080 38.485 1.00 26.29 C +ATOM 3873 CE1 PHE H 232 1.552 43.586 39.666 1.00 27.08 C +ATOM 3874 CE2 PHE H 232 1.214 42.024 37.829 1.00 28.86 C +ATOM 3875 CZ PHE H 232 0.967 43.274 38.426 1.00 27.12 C +ATOM 3876 H PHE H 232 3.947 38.328 42.109 1.00 0.00 H +ATOM 3877 HA PHE H 232 2.287 40.639 42.367 1.00 0.00 H +ATOM 3878 HB2 PHE H 232 4.238 40.722 40.937 1.00 0.00 H +ATOM 3879 HB3 PHE H 232 3.571 39.481 39.883 1.00 0.00 H +ATOM 3880 HD1 PHE H 232 2.808 42.884 41.273 1.00 0.00 H +ATOM 3881 HD2 PHE H 232 2.195 40.112 38.037 1.00 0.00 H +ATOM 3882 HE1 PHE H 232 1.388 44.553 40.119 1.00 0.00 H +ATOM 3883 HE2 PHE H 232 0.784 41.772 36.873 1.00 0.00 H +ATOM 3884 HZ PHE H 232 0.347 44.009 37.936 1.00 0.00 H +ATOM 3885 N ARG H 233 0.832 38.186 40.666 1.00 20.72 N +ATOM 3886 CA ARG H 233 -0.506 37.736 40.222 1.00 21.97 C +ATOM 3887 C ARG H 233 -1.556 37.779 41.332 1.00 22.48 C +ATOM 3888 O ARG H 233 -2.747 37.872 41.033 1.00 25.53 O +ATOM 3889 CB ARG H 233 -0.461 36.321 39.628 1.00 27.13 C +ATOM 3890 CG ARG H 233 0.184 36.277 38.236 1.00 34.79 C +ATOM 3891 CD ARG H 233 -0.518 35.256 37.343 1.00 41.76 C +ATOM 3892 NE ARG H 233 -1.738 35.819 36.729 1.00 51.71 N +ATOM 3893 CZ ARG H 233 -2.855 35.161 36.486 1.00 54.08 C +ATOM 3894 NH1 ARG H 233 -3.154 34.031 37.053 1.00 54.59 N +ATOM 3895 NH2 ARG H 233 -3.719 35.633 35.635 1.00 56.83 N +ATOM 3896 H ARG H 233 1.617 37.537 40.632 1.00 0.00 H +ATOM 3897 HA ARG H 233 -0.869 38.428 39.463 1.00 0.00 H +ATOM 3898 HB2 ARG H 233 0.068 35.645 40.302 1.00 0.00 H +ATOM 3899 HB3 ARG H 233 -1.489 35.960 39.547 1.00 0.00 H +ATOM 3900 HG2 ARG H 233 0.157 37.257 37.759 1.00 0.00 H +ATOM 3901 HG3 ARG H 233 1.219 35.977 38.336 1.00 0.00 H +ATOM 3902 HD2 ARG H 233 0.171 34.962 36.548 1.00 0.00 H +ATOM 3903 HD3 ARG H 233 -0.743 34.368 37.935 1.00 0.00 H +ATOM 3904 HE ARG H 233 -1.628 36.709 36.279 1.00 0.00 H +ATOM 3905 HH11 ARG H 233 -2.600 33.710 37.843 1.00 0.00 H +ATOM 3906 HH12 ARG H 233 -3.826 33.423 36.632 1.00 0.00 H +ATOM 3907 HH21 ARG H 233 -3.475 36.430 35.078 1.00 0.00 H +ATOM 3908 HH22 ARG H 233 -4.473 35.042 35.337 1.00 0.00 H +ATOM 3909 N LEU H 234 -1.136 37.746 42.596 1.00 21.00 N +ATOM 3910 CA LEU H 234 -2.018 37.776 43.762 1.00 21.91 C +ATOM 3911 C LEU H 234 -1.992 39.114 44.517 1.00 22.69 C +ATOM 3912 O LEU H 234 -2.749 39.275 45.478 1.00 23.75 O +ATOM 3913 CB LEU H 234 -1.731 36.538 44.636 1.00 23.13 C +ATOM 3914 CG LEU H 234 -1.978 35.215 43.876 1.00 24.89 C +ATOM 3915 CD1 LEU H 234 -1.367 34.027 44.607 1.00 24.64 C +ATOM 3916 CD2 LEU H 234 -3.470 34.936 43.666 1.00 27.55 C +ATOM 3917 H LEU H 234 -0.139 37.648 42.760 1.00 0.00 H +ATOM 3918 HA LEU H 234 -3.045 37.694 43.416 1.00 0.00 H +ATOM 3919 HB2 LEU H 234 -0.687 36.581 44.954 1.00 0.00 H +ATOM 3920 HB3 LEU H 234 -2.357 36.559 45.528 1.00 0.00 H +ATOM 3921 HG LEU H 234 -1.501 35.256 42.898 1.00 0.00 H +ATOM 3922 HD11 LEU H 234 -1.409 33.143 43.974 1.00 0.00 H +ATOM 3923 HD12 LEU H 234 -0.322 34.247 44.817 1.00 0.00 H +ATOM 3924 HD13 LEU H 234 -1.888 33.831 45.540 1.00 0.00 H +ATOM 3925 HD21 LEU H 234 -3.567 34.147 42.928 1.00 0.00 H +ATOM 3926 HD22 LEU H 234 -3.938 34.646 44.607 1.00 0.00 H +ATOM 3927 HD23 LEU H 234 -3.974 35.812 43.266 1.00 0.00 H +ATOM 3928 N LYS H 235 -1.252 40.131 44.043 1.00 26.51 N +ATOM 3929 CA LYS H 235 -1.168 41.447 44.709 1.00 29.92 C +ATOM 3930 C LYS H 235 -2.520 42.155 44.847 1.00 31.13 C +ATOM 3931 O LYS H 235 -2.772 42.803 45.855 1.00 31.40 O +ATOM 3932 CB LYS H 235 -0.121 42.343 44.019 1.00 32.68 C +ATOM 3933 CG LYS H 235 0.246 43.544 44.916 1.00 36.71 C +ATOM 3934 CD LYS H 235 1.328 44.432 44.292 1.00 39.42 C +ATOM 3935 CE LYS H 235 1.823 45.505 45.282 1.00 40.84 C +ATOM 3936 NZ LYS H 235 2.981 46.280 44.754 1.00 44.92 N +ATOM 3937 H LYS H 235 -0.615 39.940 43.274 1.00 0.00 H +ATOM 3938 HA LYS H 235 -0.815 41.265 45.723 1.00 0.00 H +ATOM 3939 HB2 LYS H 235 0.783 41.757 43.840 1.00 0.00 H +ATOM 3940 HB3 LYS H 235 -0.503 42.696 43.060 1.00 0.00 H +ATOM 3941 HG2 LYS H 235 -0.637 44.156 45.093 1.00 0.00 H +ATOM 3942 HG3 LYS H 235 0.611 43.168 45.874 1.00 0.00 H +ATOM 3943 HD2 LYS H 235 2.159 43.782 44.029 1.00 0.00 H +ATOM 3944 HD3 LYS H 235 0.939 44.910 43.391 1.00 0.00 H +ATOM 3945 HE2 LYS H 235 1.001 46.183 45.535 1.00 0.00 H +ATOM 3946 HE3 LYS H 235 2.133 44.998 46.201 1.00 0.00 H +ATOM 3947 HZ1 LYS H 235 3.529 46.711 45.499 1.00 0.00 H +ATOM 3948 HZ2 LYS H 235 3.642 45.671 44.272 1.00 0.00 H +ATOM 3949 HZ3 LYS H 235 2.702 47.003 44.111 1.00 0.00 H +ATOM 3950 N LYS H 236 -3.454 41.956 43.907 1.00 32.55 N +ATOM 3951 CA LYS H 236 -4.853 42.432 44.018 1.00 35.43 C +ATOM 3952 C LYS H 236 -5.579 41.863 45.245 1.00 33.56 C +ATOM 3953 O LYS H 236 -6.497 42.490 45.776 1.00 35.81 O +ATOM 3954 CB LYS H 236 -5.585 42.100 42.699 1.00 41.85 C +ATOM 3955 CG LYS H 236 -7.132 42.173 42.722 1.00 51.43 C +ATOM 3956 CD LYS H 236 -7.800 40.791 42.567 1.00 57.14 C +ATOM 3957 CE LYS H 236 -9.088 40.642 43.386 1.00 59.70 C +ATOM 3958 NZ LYS H 236 -8.776 40.332 44.806 1.00 58.35 N +ATOM 3959 H LYS H 236 -3.161 41.439 43.090 1.00 0.00 H +ATOM 3960 HA LYS H 236 -4.843 43.517 44.150 1.00 0.00 H +ATOM 3961 HB2 LYS H 236 -5.226 42.800 41.942 1.00 0.00 H +ATOM 3962 HB3 LYS H 236 -5.276 41.108 42.362 1.00 0.00 H +ATOM 3963 HG2 LYS H 236 -7.499 42.686 43.607 1.00 0.00 H +ATOM 3964 HG3 LYS H 236 -7.454 42.788 41.881 1.00 0.00 H +ATOM 3965 HD2 LYS H 236 -8.039 40.656 41.509 1.00 0.00 H +ATOM 3966 HD3 LYS H 236 -7.112 39.991 42.845 1.00 0.00 H +ATOM 3967 HE2 LYS H 236 -9.672 41.563 43.298 1.00 0.00 H +ATOM 3968 HE3 LYS H 236 -9.677 39.829 42.948 1.00 0.00 H +ATOM 3969 HZ1 LYS H 236 -9.620 40.195 45.344 1.00 0.00 H +ATOM 3970 HZ2 LYS H 236 -8.227 39.481 44.859 1.00 0.00 H +ATOM 3971 HZ3 LYS H 236 -8.217 41.077 45.218 1.00 0.00 H +ATOM 3972 N TRP H 237 -5.282 40.629 45.648 1.00 30.08 N +ATOM 3973 CA TRP H 237 -5.802 40.092 46.906 1.00 27.92 C +ATOM 3974 C TRP H 237 -5.058 40.683 48.105 1.00 28.73 C +ATOM 3975 O TRP H 237 -5.736 41.165 49.003 1.00 31.06 O +ATOM 3976 CB TRP H 237 -5.805 38.563 46.888 1.00 25.81 C +ATOM 3977 CG TRP H 237 -6.211 37.959 48.192 1.00 24.85 C +ATOM 3978 CD1 TRP H 237 -7.476 37.793 48.649 1.00 23.40 C +ATOM 3979 CD2 TRP H 237 -5.334 37.514 49.272 1.00 22.35 C +ATOM 3980 NE1 TRP H 237 -7.438 37.273 49.928 1.00 24.11 N +ATOM 3981 CE2 TRP H 237 -6.147 37.066 50.354 1.00 23.64 C +ATOM 3982 CE3 TRP H 237 -3.935 37.443 49.439 1.00 22.42 C +ATOM 3983 CZ2 TRP H 237 -5.606 36.564 51.542 1.00 24.62 C +ATOM 3984 CZ3 TRP H 237 -3.381 36.953 50.636 1.00 22.36 C +ATOM 3985 CH2 TRP H 237 -4.211 36.513 51.680 1.00 24.30 C +ATOM 3986 H TRP H 237 -4.471 40.170 45.247 1.00 0.00 H +ATOM 3987 HA TRP H 237 -6.835 40.405 47.042 1.00 0.00 H +ATOM 3988 HB2 TRP H 237 -6.477 38.208 46.107 1.00 0.00 H +ATOM 3989 HB3 TRP H 237 -4.804 38.203 46.651 1.00 0.00 H +ATOM 3990 HD1 TRP H 237 -8.376 38.054 48.116 1.00 0.00 H +ATOM 3991 HE1 TRP H 237 -8.246 37.133 50.521 1.00 0.00 H +ATOM 3992 HE3 TRP H 237 -3.278 37.775 48.650 1.00 0.00 H +ATOM 3993 HZ2 TRP H 237 -6.244 36.236 52.350 1.00 0.00 H +ATOM 3994 HZ3 TRP H 237 -2.308 36.929 50.768 1.00 0.00 H +ATOM 3995 HH2 TRP H 237 -3.770 36.153 52.598 1.00 0.00 H +ATOM 3996 N ILE H 238 -3.723 40.764 48.056 1.00 28.24 N +ATOM 3997 CA ILE H 238 -2.907 41.361 49.130 1.00 29.40 C +ATOM 3998 C ILE H 238 -3.391 42.777 49.469 1.00 31.83 C +ATOM 3999 O ILE H 238 -3.816 43.028 50.592 1.00 30.70 O +ATOM 4000 CB ILE H 238 -1.401 41.355 48.762 1.00 28.81 C +ATOM 4001 CG1 ILE H 238 -0.875 39.914 48.560 1.00 26.83 C +ATOM 4002 CG2 ILE H 238 -0.564 42.118 49.806 1.00 26.47 C +ATOM 4003 CD1 ILE H 238 0.556 39.849 48.007 1.00 25.62 C +ATOM 4004 H ILE H 238 -3.237 40.333 47.280 1.00 0.00 H +ATOM 4005 HA ILE H 238 -3.049 40.761 50.027 1.00 0.00 H +ATOM 4006 HB ILE H 238 -1.285 41.886 47.819 1.00 0.00 H +ATOM 4007 HG12 ILE H 238 -0.916 39.371 49.505 1.00 0.00 H +ATOM 4008 HG13 ILE H 238 -1.514 39.394 47.849 1.00 0.00 H +ATOM 4009 HG21 ILE H 238 0.494 42.057 49.569 1.00 0.00 H +ATOM 4010 HG22 ILE H 238 -0.827 43.175 49.825 1.00 0.00 H +ATOM 4011 HG23 ILE H 238 -0.710 41.707 50.803 1.00 0.00 H +ATOM 4012 HD11 ILE H 238 0.762 38.844 47.644 1.00 0.00 H +ATOM 4013 HD12 ILE H 238 0.682 40.547 47.180 1.00 0.00 H +ATOM 4014 HD13 ILE H 238 1.277 40.087 48.791 1.00 0.00 H +ATOM 4015 N GLN H 239 -3.432 43.665 48.469 1.00 34.68 N +ATOM 4016 CA GLN H 239 -3.908 45.045 48.615 1.00 39.51 C +ATOM 4017 C GLN H 239 -5.321 45.103 49.196 1.00 39.25 C +ATOM 4018 O GLN H 239 -5.595 45.886 50.092 1.00 37.84 O +ATOM 4019 CB GLN H 239 -3.870 45.769 47.265 1.00 43.55 C +ATOM 4020 CG GLN H 239 -2.425 46.093 46.857 1.00 54.23 C +ATOM 4021 CD GLN H 239 -2.283 46.741 45.483 1.00 58.67 C +ATOM 4022 OE1 GLN H 239 -1.191 47.032 45.037 1.00 62.58 O +ATOM 4023 NE2 GLN H 239 -3.341 46.969 44.732 1.00 59.95 N +ATOM 4024 H GLN H 239 -3.059 43.385 47.572 1.00 0.00 H +ATOM 4025 HA GLN H 239 -3.252 45.583 49.294 1.00 0.00 H +ATOM 4026 HB2 GLN H 239 -4.347 45.143 46.509 1.00 0.00 H +ATOM 4027 HB3 GLN H 239 -4.425 46.705 47.351 1.00 0.00 H +ATOM 4028 HG2 GLN H 239 -2.005 46.777 47.596 1.00 0.00 H +ATOM 4029 HG3 GLN H 239 -1.833 45.179 46.864 1.00 0.00 H +ATOM 4030 HE21 GLN H 239 -4.246 46.946 45.163 1.00 0.00 H +ATOM 4031 HE22 GLN H 239 -3.152 47.516 43.910 1.00 0.00 H +ATOM 4032 N LYS H 240 -6.220 44.218 48.744 1.00 39.19 N +ATOM 4033 CA LYS H 240 -7.578 44.168 49.280 1.00 40.31 C +ATOM 4034 C LYS H 240 -7.565 43.945 50.787 1.00 39.76 C +ATOM 4035 O LYS H 240 -8.208 44.713 51.477 1.00 40.93 O +ATOM 4036 CB LYS H 240 -8.438 43.133 48.545 1.00 44.26 C +ATOM 4037 CG LYS H 240 -9.832 42.970 49.182 1.00 51.32 C +ATOM 4038 CD LYS H 240 -10.798 42.200 48.269 1.00 56.76 C +ATOM 4039 CE LYS H 240 -11.680 43.118 47.406 1.00 61.14 C +ATOM 4040 NZ LYS H 240 -10.933 44.211 46.727 1.00 64.37 N +ATOM 4041 H LYS H 240 -5.905 43.506 48.108 1.00 0.00 H +ATOM 4042 HA LYS H 240 -8.018 45.159 49.157 1.00 0.00 H +ATOM 4043 HB2 LYS H 240 -8.522 43.441 47.505 1.00 0.00 H +ATOM 4044 HB3 LYS H 240 -7.945 42.164 48.570 1.00 0.00 H +ATOM 4045 HG2 LYS H 240 -9.720 42.414 50.114 1.00 0.00 H +ATOM 4046 HG3 LYS H 240 -10.254 43.945 49.429 1.00 0.00 H +ATOM 4047 HD2 LYS H 240 -10.240 41.504 47.645 1.00 0.00 H +ATOM 4048 HD3 LYS H 240 -11.462 41.613 48.907 1.00 0.00 H +ATOM 4049 HE2 LYS H 240 -12.229 42.511 46.682 1.00 0.00 H +ATOM 4050 HE3 LYS H 240 -12.426 43.569 48.072 1.00 0.00 H +ATOM 4051 HZ1 LYS H 240 -11.563 44.804 46.199 1.00 0.00 H +ATOM 4052 HZ2 LYS H 240 -10.513 44.816 47.430 1.00 0.00 H +ATOM 4053 HZ3 LYS H 240 -10.193 43.880 46.131 1.00 0.00 H +ATOM 4054 N VAL H 241 -6.908 42.912 51.309 1.00 38.01 N +ATOM 4055 CA VAL H 241 -7.017 42.638 52.755 1.00 38.63 C +ATOM 4056 C VAL H 241 -6.346 43.727 53.601 1.00 39.55 C +ATOM 4057 O VAL H 241 -6.895 44.101 54.635 1.00 39.12 O +ATOM 4058 CB VAL H 241 -6.608 41.208 53.171 1.00 37.20 C +ATOM 4059 CG1 VAL H 241 -6.707 40.166 52.051 1.00 34.33 C +ATOM 4060 CG2 VAL H 241 -5.201 41.113 53.712 1.00 35.33 C +ATOM 4061 H VAL H 241 -6.307 42.345 50.728 1.00 0.00 H +ATOM 4062 HA VAL H 241 -8.070 42.687 53.014 1.00 0.00 H +ATOM 4063 HB VAL H 241 -7.265 40.891 53.983 1.00 0.00 H +ATOM 4064 HG11 VAL H 241 -6.605 39.169 52.484 1.00 0.00 H +ATOM 4065 HG12 VAL H 241 -7.676 40.244 51.569 1.00 0.00 H +ATOM 4066 HG13 VAL H 241 -5.901 40.304 51.331 1.00 0.00 H +ATOM 4067 HG21 VAL H 241 -4.979 40.077 53.969 1.00 0.00 H +ATOM 4068 HG22 VAL H 241 -4.502 41.493 52.969 1.00 0.00 H +ATOM 4069 HG23 VAL H 241 -5.124 41.700 54.617 1.00 0.00 H +ATOM 4070 N ILE H 242 -5.205 44.268 53.143 1.00 42.75 N +ATOM 4071 CA ILE H 242 -4.542 45.372 53.849 1.00 48.97 C +ATOM 4072 C ILE H 242 -5.373 46.663 53.846 1.00 52.70 C +ATOM 4073 O ILE H 242 -5.367 47.361 54.857 1.00 52.69 O +ATOM 4074 CB ILE H 242 -3.062 45.560 53.431 1.00 48.66 C +ATOM 4075 CG1 ILE H 242 -2.917 46.209 52.047 1.00 53.43 C +ATOM 4076 CG2 ILE H 242 -2.263 44.241 53.476 1.00 44.53 C +ATOM 4077 CD1 ILE H 242 -1.477 46.353 51.534 1.00 56.85 C +ATOM 4078 H ILE H 242 -4.801 43.923 52.282 1.00 0.00 H +ATOM 4079 HA ILE H 242 -4.510 45.097 54.890 1.00 0.00 H +ATOM 4080 HB ILE H 242 -2.615 46.236 54.162 1.00 0.00 H +ATOM 4081 HG12 ILE H 242 -3.462 45.593 51.348 1.00 0.00 H +ATOM 4082 HG13 ILE H 242 -3.372 47.199 52.060 1.00 0.00 H +ATOM 4083 HG21 ILE H 242 -1.199 44.455 53.582 1.00 0.00 H +ATOM 4084 HG22 ILE H 242 -2.569 43.623 54.310 1.00 0.00 H +ATOM 4085 HG23 ILE H 242 -2.419 43.664 52.568 1.00 0.00 H +ATOM 4086 HD11 ILE H 242 -1.481 46.909 50.598 1.00 0.00 H +ATOM 4087 HD12 ILE H 242 -0.876 46.895 52.262 1.00 0.00 H +ATOM 4088 HD13 ILE H 242 -1.031 45.377 51.348 1.00 0.00 H +ATOM 4089 N ASP H 243 -6.142 46.927 52.783 1.00 56.88 N +ATOM 4090 CA ASP H 243 -7.096 48.041 52.725 1.00 61.22 C +ATOM 4091 C ASP H 243 -8.347 47.832 53.599 1.00 63.23 C +ATOM 4092 O ASP H 243 -8.916 48.804 54.090 1.00 63.32 O +ATOM 4093 CB ASP H 243 -7.553 48.279 51.272 1.00 64.60 C +ATOM 4094 CG ASP H 243 -6.491 48.822 50.310 1.00 69.21 C +ATOM 4095 OD1 ASP H 243 -5.474 49.377 50.780 1.00 72.28 O +ATOM 4096 OD2 ASP H 243 -6.742 48.706 49.083 1.00 70.96 O +ATOM 4097 H ASP H 243 -6.012 46.380 51.939 1.00 0.00 H +ATOM 4098 HA ASP H 243 -6.600 48.945 53.082 1.00 0.00 H +ATOM 4099 HB2 ASP H 243 -7.952 47.348 50.871 1.00 0.00 H +ATOM 4100 HB3 ASP H 243 -8.373 48.997 51.285 1.00 0.00 H +ATOM 4101 N GLN H 244 -8.839 46.593 53.773 1.00 66.20 N +ATOM 4102 CA GLN H 244 -10.114 46.357 54.479 1.00 69.70 C +ATOM 4103 C GLN H 244 -10.086 46.732 55.959 1.00 71.36 C +ATOM 4104 O GLN H 244 -11.081 47.227 56.480 1.00 71.11 O +ATOM 4105 CB GLN H 244 -10.577 44.893 54.353 1.00 72.82 C +ATOM 4106 CG GLN H 244 -11.074 44.470 52.964 1.00 79.82 C +ATOM 4107 CD GLN H 244 -12.380 45.102 52.507 1.00 84.04 C +ATOM 4108 OE1 GLN H 244 -13.343 44.418 52.208 1.00 85.61 O +ATOM 4109 NE2 GLN H 244 -12.449 46.403 52.325 1.00 86.85 N +ATOM 4110 H GLN H 244 -8.346 45.817 53.348 1.00 0.00 H +ATOM 4111 HA GLN H 244 -10.861 47.023 54.062 1.00 0.00 H +ATOM 4112 HB2 GLN H 244 -9.749 44.245 54.644 1.00 0.00 H +ATOM 4113 HB3 GLN H 244 -11.390 44.716 55.062 1.00 0.00 H +ATOM 4114 HG2 GLN H 244 -10.345 44.745 52.226 1.00 0.00 H +ATOM 4115 HG3 GLN H 244 -11.186 43.386 52.954 1.00 0.00 H +ATOM 4116 HE21 GLN H 244 -11.670 46.993 52.574 1.00 0.00 H +ATOM 4117 HE22 GLN H 244 -13.359 46.779 52.132 1.00 0.00 H +ATOM 4118 N PHE H 245 -8.966 46.469 56.621 1.00 73.12 N +ATOM 4119 CA PHE H 245 -8.729 46.829 58.022 1.00 75.48 C +ATOM 4120 C PHE H 245 -7.254 46.680 58.402 1.00 72.32 C +ATOM 4121 O PHE H 245 -6.805 47.178 59.434 1.00 69.42 O +ATOM 4122 CB PHE H 245 -9.600 45.964 58.952 1.00 79.33 C +ATOM 4123 CG PHE H 245 -9.721 46.550 60.345 1.00 0.00 C +ATOM 4124 CD1 PHE H 245 -9.000 45.993 61.408 1.00 0.00 C +ATOM 4125 CD2 PHE H 245 -10.559 47.654 60.583 1.00 0.00 C +ATOM 4126 CE1 PHE H 245 -9.091 46.525 62.702 1.00 0.00 C +ATOM 4127 CE2 PHE H 245 -10.666 48.188 61.882 1.00 0.00 C +ATOM 4128 CZ PHE H 245 -9.926 47.629 62.940 1.00 0.00 C +ATOM 4129 H PHE H 245 -8.186 46.168 56.060 1.00 0.00 H +ATOM 4130 HA PHE H 245 -9.005 47.877 58.160 1.00 0.00 H +ATOM 4131 HB2 PHE H 245 -10.609 45.873 58.551 1.00 0.00 H +ATOM 4132 HB3 PHE H 245 -9.189 44.954 59.005 1.00 0.00 H +ATOM 4133 HD1 PHE H 245 -8.419 45.119 61.229 1.00 0.00 H +ATOM 4134 HD2 PHE H 245 -11.136 48.078 59.773 1.00 0.00 H +ATOM 4135 HE1 PHE H 245 -8.567 46.044 63.516 1.00 0.00 H +ATOM 4136 HE2 PHE H 245 -11.334 49.015 62.071 1.00 0.00 H +ATOM 4137 HZ PHE H 245 -10.023 48.021 63.943 1.00 0.00 H +ATOM 4138 N GLY H 246 -6.472 45.983 57.574 1.00 0.00 N +ATOM 4139 CA GLY H 246 -5.081 45.777 57.906 1.00 0.00 C +ATOM 4140 C GLY H 246 -4.870 44.565 58.809 1.00 0.00 C +ATOM 4141 O GLY H 246 -3.791 44.473 59.366 1.00 0.00 O +ATOM 4142 H GLY H 246 -6.862 45.501 56.781 1.00 0.00 H +ATOM 4143 HA2 GLY H 246 -4.486 45.745 57.010 1.00 0.00 H +ATOM 4144 HA3 GLY H 246 -4.713 46.648 58.443 1.00 0.00 H +ATOM 4145 N GLU H 247 -5.891 43.732 59.044 1.00 0.00 N +ATOM 4146 CA GLU H 247 -5.891 42.699 60.103 1.00 0.00 C +ATOM 4147 C GLU H 247 -5.382 41.296 59.751 1.00 0.00 C +ATOM 4148 O GLU H 247 -5.343 40.438 60.626 1.00 0.00 O +ATOM 4149 CB GLU H 247 -7.184 42.803 60.931 1.00 0.00 C +ATOM 4150 CG GLU H 247 -7.509 41.728 61.973 1.00 0.00 C +ATOM 4151 CD GLU H 247 -8.756 41.990 62.837 1.00 0.00 C +ATOM 4152 OE1 GLU H 247 -9.510 42.929 62.494 1.00 0.00 O +ATOM 4153 OE2 GLU H 247 -9.006 41.212 63.786 1.00 0.00 O +ATOM 4154 OXT GLU H 247 -4.805 41.084 58.702 1.00 1.00 O +ATOM 4155 H GLU H 247 -6.717 43.825 58.480 1.00 0.00 H +ATOM 4156 HA GLU H 247 -5.100 42.977 60.761 1.00 0.00 H +ATOM 4157 HB2 GLU H 247 -7.082 43.696 61.519 1.00 0.00 H +ATOM 4158 HB3 GLU H 247 -8.022 42.927 60.250 1.00 0.00 H +ATOM 4159 HG2 GLU H 247 -7.701 40.814 61.419 1.00 0.00 H +ATOM 4160 HG3 GLU H 247 -6.644 41.634 62.631 1.00 0.00 H +TER 4161 GLU H 247 +ATOM 4163 N GLY I 54 13.317 20.708 74.180 1.00 0.00 N +ATOM 4164 CA GLY I 54 13.226 20.964 72.732 1.00 0.00 C +ATOM 4165 C GLY I 54 14.610 21.289 72.219 1.00 0.00 C +ATOM 4166 O GLY I 54 15.469 21.595 73.033 1.00 0.00 O +ATOM 4167 H GLY I 54 12.399 20.589 74.582 1.00 0.00 H +ATOM 4168 H2 GLY I 54 13.882 19.885 74.339 1.00 0.00 H +ATOM 4169 HA2 GLY I 54 12.844 20.089 72.208 1.00 0.00 H +ATOM 4170 HA3 GLY I 54 12.583 21.824 72.548 1.00 0.00 H +ATOM 4171 H3 GLY I 54 13.787 21.493 74.616 1.00 0.00 H +ATOM 4172 N ASP I 55 14.823 21.224 70.908 1.00 63.09 N +ATOM 4173 CA ASP I 55 16.115 21.590 70.295 1.00 62.43 C +ATOM 4174 C ASP I 55 16.316 23.111 70.202 1.00 59.68 C +ATOM 4175 O ASP I 55 17.435 23.603 70.065 1.00 57.98 O +ATOM 4176 CB ASP I 55 16.202 20.993 68.882 1.00 65.61 C +ATOM 4177 CG ASP I 55 16.028 19.473 68.821 1.00 0.00 C +ATOM 4178 OD1 ASP I 55 16.156 18.813 69.876 1.00 0.00 O +ATOM 4179 OD2 ASP I 55 15.736 19.004 67.701 1.00 0.00 O +ATOM 4180 H ASP I 55 14.133 20.809 70.300 1.00 0.00 H +ATOM 4181 HA ASP I 55 16.930 21.178 70.893 1.00 0.00 H +ATOM 4182 HB2 ASP I 55 15.436 21.460 68.258 1.00 0.00 H +ATOM 4183 HB3 ASP I 55 17.175 21.243 68.455 1.00 0.00 H +ATOM 4184 N PHE I 56 15.212 23.859 70.233 1.00 57.71 N +ATOM 4185 CA PHE I 56 15.195 25.313 70.321 1.00 56.19 C +ATOM 4186 C PHE I 56 15.401 25.747 71.773 1.00 55.24 C +ATOM 4187 O PHE I 56 14.833 25.135 72.679 1.00 55.38 O +ATOM 4188 CB PHE I 56 13.881 25.847 69.734 1.00 56.43 C +ATOM 4189 CG PHE I 56 13.725 25.556 68.250 1.00 56.90 C +ATOM 4190 CD1 PHE I 56 13.305 24.285 67.810 1.00 57.50 C +ATOM 4191 CD2 PHE I 56 14.020 26.552 67.301 1.00 57.25 C +ATOM 4192 CE1 PHE I 56 13.225 23.999 66.436 1.00 58.18 C +ATOM 4193 CE2 PHE I 56 13.914 26.276 65.926 1.00 57.39 C +ATOM 4194 CZ PHE I 56 13.533 24.994 65.493 1.00 58.00 C +ATOM 4195 H PHE I 56 14.341 23.383 70.384 1.00 0.00 H +ATOM 4196 HA PHE I 56 16.015 25.716 69.733 1.00 0.00 H +ATOM 4197 HB2 PHE I 56 13.040 25.410 70.276 1.00 0.00 H +ATOM 4198 HB3 PHE I 56 13.845 26.926 69.891 1.00 0.00 H +ATOM 4199 HD1 PHE I 56 13.040 23.522 68.528 1.00 0.00 H +ATOM 4200 HD2 PHE I 56 14.309 27.542 67.625 1.00 0.00 H +ATOM 4201 HE1 PHE I 56 12.905 23.016 66.113 1.00 0.00 H +ATOM 4202 HE2 PHE I 56 14.115 27.059 65.207 1.00 0.00 H +ATOM 4203 HZ PHE I 56 13.449 24.779 64.438 1.00 0.00 H +ATOM 4204 N GLU I 57 16.187 26.807 71.964 1.00 52.94 N +ATOM 4205 CA GLU I 57 16.371 27.455 73.263 1.00 50.56 C +ATOM 4206 C GLU I 57 15.032 28.009 73.758 1.00 50.18 C +ATOM 4207 O GLU I 57 14.205 28.493 72.971 1.00 49.19 O +ATOM 4208 CB GLU I 57 17.430 28.567 73.133 1.00 49.95 C +ATOM 4209 CG GLU I 57 17.862 29.240 74.452 1.00 52.20 C +ATOM 4210 CD GLU I 57 18.734 30.491 74.219 1.00 52.51 C +ATOM 4211 OE1 GLU I 57 19.363 30.591 73.132 1.00 48.77 O +ATOM 4212 OE2 GLU I 57 18.759 31.399 75.078 1.00 54.97 O +ATOM 4213 H GLU I 57 16.535 27.311 71.160 1.00 0.00 H +ATOM 4214 HA GLU I 57 16.724 26.718 73.990 1.00 0.00 H +ATOM 4215 HB2 GLU I 57 18.316 28.143 72.659 1.00 0.00 H +ATOM 4216 HB3 GLU I 57 17.027 29.333 72.469 1.00 0.00 H +ATOM 4217 HG2 GLU I 57 16.976 29.541 75.011 1.00 0.00 H +ATOM 4218 HG3 GLU I 57 18.418 28.516 75.050 1.00 0.00 H +ATOM 4219 N GLU I 58 14.833 27.926 75.068 1.00 50.24 N +ATOM 4220 CA GLU I 58 13.670 28.468 75.759 1.00 50.03 C +ATOM 4221 C GLU I 58 13.498 29.959 75.433 1.00 47.86 C +ATOM 4222 O GLU I 58 14.436 30.754 75.495 1.00 46.98 O +ATOM 4223 CB GLU I 58 13.757 28.262 77.286 1.00 55.15 C +ATOM 4224 CG GLU I 58 14.375 26.929 77.747 1.00 61.69 C +ATOM 4225 CD GLU I 58 15.911 26.956 77.673 1.00 65.52 C +ATOM 4226 OE1 GLU I 58 16.527 27.728 78.437 1.00 67.59 O +ATOM 4227 OE2 GLU I 58 16.453 26.229 76.808 1.00 65.82 O +ATOM 4228 H GLU I 58 15.563 27.489 75.629 1.00 0.00 H +ATOM 4229 HA GLU I 58 12.796 27.929 75.397 1.00 0.00 H +ATOM 4230 HB2 GLU I 58 14.325 29.079 77.730 1.00 0.00 H +ATOM 4231 HB3 GLU I 58 12.742 28.324 77.681 1.00 0.00 H +ATOM 4232 HG2 GLU I 58 14.078 26.751 78.783 1.00 0.00 H +ATOM 4233 HG3 GLU I 58 13.967 26.112 77.146 1.00 0.00 H +ATOM 4234 N ILE I 59 12.279 30.356 75.071 1.00 45.53 N +ATOM 4235 CA ILE I 59 11.937 31.763 74.848 1.00 45.48 C +ATOM 4236 C ILE I 59 11.265 32.330 76.112 1.00 47.84 C +ATOM 4237 O ILE I 59 10.596 31.568 76.809 1.00 48.16 O +ATOM 4238 CB ILE I 59 11.093 31.932 73.566 1.00 42.60 C +ATOM 4239 CG1 ILE I 59 9.692 31.288 73.698 1.00 40.45 C +ATOM 4240 CG2 ILE I 59 11.873 31.412 72.344 1.00 42.07 C +ATOM 4241 CD1 ILE I 59 8.783 31.463 72.476 1.00 37.81 C +ATOM 4242 H ILE I 59 11.526 29.691 75.123 1.00 0.00 H +ATOM 4243 HA ILE I 59 12.862 32.311 74.684 1.00 0.00 H +ATOM 4244 HB ILE I 59 10.966 33.000 73.410 1.00 0.00 H +ATOM 4245 HG12 ILE I 59 9.804 30.219 73.885 1.00 0.00 H +ATOM 4246 HG13 ILE I 59 9.173 31.723 74.552 1.00 0.00 H +ATOM 4247 HG21 ILE I 59 11.382 31.728 71.426 1.00 0.00 H +ATOM 4248 HG22 ILE I 59 12.885 31.818 72.360 1.00 0.00 H +ATOM 4249 HG23 ILE I 59 11.937 30.323 72.375 1.00 0.00 H +ATOM 4250 HD11 ILE I 59 7.815 31.008 72.686 1.00 0.00 H +ATOM 4251 HD12 ILE I 59 8.634 32.515 72.256 1.00 0.00 H +ATOM 4252 HD13 ILE I 59 9.214 30.973 71.605 1.00 0.00 H +ATOM 4253 N PRO I 60 11.396 33.640 76.408 1.00 49.27 N +ATOM 4254 CA PRO I 60 10.767 34.269 77.575 1.00 50.64 C +ATOM 4255 C PRO I 60 9.258 33.998 77.668 1.00 53.02 C +ATOM 4256 O PRO I 60 8.487 34.511 76.859 1.00 52.03 O +ATOM 4257 CB PRO I 60 11.071 35.764 77.430 1.00 50.01 C +ATOM 4258 CG PRO I 60 12.403 35.779 76.691 1.00 0.00 C +ATOM 4259 CD PRO I 60 12.291 34.582 75.750 1.00 0.00 C +ATOM 4260 HA PRO I 60 11.253 33.893 78.476 1.00 0.00 H +ATOM 4261 HB2 PRO I 60 11.132 36.261 78.399 1.00 0.00 H +ATOM 4262 HB3 PRO I 60 10.330 36.244 76.797 1.00 0.00 H +ATOM 4263 HG2 PRO I 60 13.216 35.611 77.399 1.00 0.00 H +ATOM 4264 HG3 PRO I 60 12.549 36.712 76.148 1.00 0.00 H +ATOM 4265 HD2 PRO I 60 13.281 34.151 75.597 1.00 0.00 H +ATOM 4266 HD3 PRO I 60 11.867 34.892 74.796 1.00 0.00 H +ATOM 4267 N GLU I 61 8.841 33.196 78.646 1.00 0.00 N +ATOM 4268 CA GLU I 61 7.471 32.685 78.775 1.00 0.00 C +ATOM 4269 C GLU I 61 6.452 33.823 78.880 1.00 0.00 C +ATOM 4270 O GLU I 61 5.621 34.018 77.991 1.00 0.00 O +ATOM 4271 CB GLU I 61 7.411 31.750 79.999 1.00 0.00 C +ATOM 4272 CG GLU I 61 6.007 31.193 80.295 1.00 0.00 C +ATOM 4273 CD GLU I 61 5.944 30.322 81.565 1.00 0.00 C +ATOM 4274 OE1 GLU I 61 6.999 30.097 82.202 1.00 0.00 O +ATOM 4275 OE2 GLU I 61 4.822 29.868 81.887 1.00 0.00 O +ATOM 4276 H GLU I 61 9.517 32.848 79.310 1.00 0.00 H +ATOM 4277 HA GLU I 61 7.219 32.104 77.887 1.00 0.00 H +ATOM 4278 HB2 GLU I 61 8.092 30.915 79.826 1.00 0.00 H +ATOM 4279 HB3 GLU I 61 7.760 32.300 80.875 1.00 0.00 H +ATOM 4280 HG2 GLU I 61 5.306 32.022 80.415 1.00 0.00 H +ATOM 4281 HG3 GLU I 61 5.682 30.603 79.434 1.00 0.00 H +ATOM 4282 N GLU I 62 6.571 34.629 79.932 1.00 0.00 N +ATOM 4283 CA GLU I 62 5.623 35.672 80.316 1.00 0.00 C +ATOM 4284 C GLU I 62 5.569 36.852 79.333 1.00 0.00 C +ATOM 4285 O GLU I 62 4.667 37.688 79.407 1.00 0.00 O +ATOM 4286 CB GLU I 62 5.945 36.139 81.749 1.00 0.00 C +ATOM 4287 CG GLU I 62 7.198 37.025 81.935 1.00 0.00 C +ATOM 4288 CD GLU I 62 8.558 36.302 81.999 1.00 0.00 C +ATOM 4289 OE1 GLU I 62 9.533 36.988 82.383 1.00 0.00 O +ATOM 4290 OE2 GLU I 62 8.648 35.111 81.626 1.00 0.00 O +ATOM 4291 H GLU I 62 7.351 34.460 80.574 1.00 0.00 H +ATOM 4292 HA GLU I 62 4.628 35.225 80.326 1.00 0.00 H +ATOM 4293 HB2 GLU I 62 5.090 36.727 82.086 1.00 0.00 H +ATOM 4294 HB3 GLU I 62 6.008 35.275 82.412 1.00 0.00 H +ATOM 4295 HG2 GLU I 62 7.230 37.786 81.153 1.00 0.00 H +ATOM 4296 HG3 GLU I 62 7.066 37.561 82.878 1.00 0.00 H +ATOM 4297 N ALA I 63 6.528 36.935 78.407 1.00 0.00 N +ATOM 4298 CA ALA I 63 6.525 37.929 77.341 1.00 0.00 C +ATOM 4299 C ALA I 63 5.846 37.439 76.047 1.00 0.00 C +ATOM 4300 O ALA I 63 5.526 38.276 75.198 1.00 0.00 O +ATOM 4301 CB ALA I 63 7.972 38.367 77.095 1.00 0.00 C +ATOM 4302 H ALA I 63 7.221 36.198 78.395 1.00 0.00 H +ATOM 4303 HA ALA I 63 5.968 38.804 77.675 1.00 0.00 H +ATOM 4304 HB1 ALA I 63 7.996 39.132 76.319 1.00 0.00 H +ATOM 4305 HB2 ALA I 63 8.396 38.772 78.015 1.00 0.00 H +ATOM 4306 HB3 ALA I 63 8.561 37.513 76.777 1.00 0.00 H +ATOM 4307 N LEU I 63A 5.659 36.122 75.865 1.00 0.00 N +ATOM 4308 CA LEU I 63A 5.424 35.514 74.546 1.00 0.00 C +ATOM 4309 C LEU I 63A 4.311 34.462 74.484 1.00 0.00 C +ATOM 4310 O LEU I 63A 3.650 34.380 73.451 1.00 0.00 O +ATOM 4311 CB LEU I 63A 6.727 34.850 74.065 1.00 0.00 C +ATOM 4312 CG LEU I 63A 7.952 35.774 74.033 1.00 0.00 C +ATOM 4313 CD1 LEU I 63A 9.174 34.971 73.633 1.00 0.00 C +ATOM 4314 CD2 LEU I 63A 7.781 36.918 73.043 1.00 0.00 C +ATOM 4315 H LEU I 63A 5.890 35.498 76.636 1.00 0.00 H +ATOM 4316 HA LEU I 63A 5.152 36.291 73.831 1.00 0.00 H +ATOM 4317 HB2 LEU I 63A 6.946 34.012 74.730 1.00 0.00 H +ATOM 4318 HB3 LEU I 63A 6.567 34.446 73.066 1.00 0.00 H +ATOM 4319 HG LEU I 63A 8.146 36.199 75.012 1.00 0.00 H +ATOM 4320 HD11 LEU I 63A 10.056 35.600 73.711 1.00 0.00 H +ATOM 4321 HD12 LEU I 63A 9.274 34.143 74.333 1.00 0.00 H +ATOM 4322 HD13 LEU I 63A 9.050 34.600 72.622 1.00 0.00 H +ATOM 4323 HD21 LEU I 63A 8.720 37.457 72.941 1.00 0.00 H +ATOM 4324 HD22 LEU I 63A 7.427 36.523 72.099 1.00 0.00 H +ATOM 4325 HD23 LEU I 63A 7.034 37.615 73.409 1.00 0.00 H +ATOM 4326 N GLN I 64 4.161 33.627 75.515 1.00 60.49 N +ATOM 4327 CA GLN I 64 3.390 32.382 75.457 1.00 61.21 C +ATOM 4328 C GLN I 64 1.868 32.565 75.602 1.00 63.08 C +ATOM 4329 O GLN I 64 1.279 32.207 76.641 1.00 63.72 O +ATOM 4330 CB GLN I 64 4.049 31.363 76.404 1.00 59.41 C +ATOM 4331 CG GLN I 64 3.447 29.951 76.383 1.00 0.00 C +ATOM 4332 CD GLN I 64 3.181 29.398 74.988 1.00 0.00 C +ATOM 4333 OE1 GLN I 64 4.070 29.185 74.176 1.00 0.00 O +ATOM 4334 NE2 GLN I 64 1.934 29.110 74.669 1.00 0.00 N +ATOM 4335 OXT GLN I 64 1.250 32.907 74.570 1.00 1.00 O +ATOM 4336 H GLN I 64 4.730 33.769 76.342 1.00 0.00 H +ATOM 4337 HA GLN I 64 3.522 31.996 74.452 1.00 0.00 H +ATOM 4338 HB2 GLN I 64 5.104 31.286 76.135 1.00 0.00 H +ATOM 4339 HB3 GLN I 64 3.985 31.738 77.428 1.00 0.00 H +ATOM 4340 HG2 GLN I 64 4.136 29.278 76.896 1.00 0.00 H +ATOM 4341 HG3 GLN I 64 2.517 29.948 76.954 1.00 0.00 H +ATOM 4342 HE21 GLN I 64 1.224 29.354 75.344 1.00 0.00 H +ATOM 4343 HE22 GLN I 64 1.794 28.541 73.863 1.00 0.00 H +TER 4344 GLN I 64 +ATOM 4346 N THR L -5 5.985 52.291 62.494 1.00 0.00 N +ATOM 4347 CA THR L -5 7.455 52.079 62.500 1.00 0.00 C +ATOM 4348 C THR L -5 7.874 51.728 61.082 1.00 0.00 C +ATOM 4349 O THR L -5 7.000 51.367 60.318 1.00 0.00 O +ATOM 4350 CB THR L -5 7.822 50.974 63.490 1.00 0.00 C +ATOM 4351 OG1 THR L -5 6.861 49.972 63.442 1.00 0.00 O +ATOM 4352 CG2 THR L -5 7.810 51.487 64.929 1.00 0.00 C +ATOM 4353 H THR L -5 5.710 52.944 61.775 1.00 0.00 H +ATOM 4354 H2 THR L -5 5.541 51.405 62.246 1.00 0.00 H +ATOM 4355 HA THR L -5 7.963 52.994 62.789 1.00 0.00 H +ATOM 4356 HB THR L -5 8.803 50.567 63.250 1.00 0.00 H +ATOM 4357 HG1 THR L -5 7.318 49.104 63.484 1.00 0.00 H +ATOM 4358 HG21 THR L -5 7.923 50.651 65.621 1.00 0.00 H +ATOM 4359 HG22 THR L -5 8.638 52.180 65.078 1.00 0.00 H +ATOM 4360 HG23 THR L -5 6.868 51.987 65.156 1.00 0.00 H +ATOM 4361 H3 THR L -5 5.638 52.559 63.400 1.00 0.00 H +ATOM 4362 N PHE L -4 9.130 51.921 60.652 1.00 0.00 N +ATOM 4363 CA PHE L -4 9.514 51.766 59.224 1.00 0.00 C +ATOM 4364 C PHE L -4 8.767 52.682 58.230 1.00 0.00 C +ATOM 4365 O PHE L -4 8.762 52.444 57.024 1.00 0.00 O +ATOM 4366 CB PHE L -4 9.359 50.310 58.772 1.00 0.00 C +ATOM 4367 CG PHE L -4 10.223 49.335 59.493 1.00 0.00 C +ATOM 4368 CD1 PHE L -4 11.533 49.191 59.021 1.00 0.00 C +ATOM 4369 CD2 PHE L -4 9.699 48.504 60.504 1.00 0.00 C +ATOM 4370 CE1 PHE L -4 12.287 48.126 59.498 1.00 0.00 C +ATOM 4371 CE2 PHE L -4 10.494 47.477 61.029 1.00 0.00 C +ATOM 4372 CZ PHE L -4 11.767 47.275 60.496 1.00 0.00 C +ATOM 4373 H PHE L -4 9.858 52.197 61.291 1.00 0.00 H +ATOM 4374 HA PHE L -4 10.571 52.023 59.128 1.00 0.00 H +ATOM 4375 HB2 PHE L -4 8.321 49.985 58.827 1.00 0.00 H +ATOM 4376 HB3 PHE L -4 9.634 50.243 57.718 1.00 0.00 H +ATOM 4377 HD1 PHE L -4 11.941 49.831 58.245 1.00 0.00 H +ATOM 4378 HD2 PHE L -4 8.678 48.616 60.842 1.00 0.00 H +ATOM 4379 HE1 PHE L -4 13.306 48.011 59.159 1.00 0.00 H +ATOM 4380 HE2 PHE L -4 10.116 46.833 61.811 1.00 0.00 H +ATOM 4381 HZ PHE L -4 12.367 46.501 60.918 1.00 0.00 H +ATOM 4382 N GLY L -3 8.082 53.721 58.718 1.00 0.00 N +ATOM 4383 CA GLY L -3 7.117 54.474 57.916 1.00 0.00 C +ATOM 4384 C GLY L -3 5.938 53.591 57.500 1.00 0.00 C +ATOM 4385 O GLY L -3 5.191 53.121 58.355 1.00 0.00 O +ATOM 4386 H GLY L -3 8.115 53.897 59.703 1.00 0.00 H +ATOM 4387 HA2 GLY L -3 6.729 55.317 58.488 1.00 0.00 H +ATOM 4388 HA3 GLY L -3 7.612 54.860 57.023 1.00 0.00 H +ATOM 4389 N SER L -2 5.782 53.378 56.193 1.00 0.00 N +ATOM 4390 CA SER L -2 4.851 52.396 55.618 1.00 0.00 C +ATOM 4391 C SER L -2 5.470 51.004 55.468 1.00 0.00 C +ATOM 4392 O SER L -2 4.767 50.058 55.126 1.00 0.00 O +ATOM 4393 CB SER L -2 4.388 52.884 54.241 1.00 0.00 C +ATOM 4394 OG SER L -2 5.484 53.025 53.353 1.00 0.00 O +ATOM 4395 H SER L -2 6.429 53.809 55.550 1.00 0.00 H +ATOM 4396 HA SER L -2 3.976 52.299 56.262 1.00 0.00 H +ATOM 4397 HB2 SER L -2 3.678 52.165 53.826 1.00 0.00 H +ATOM 4398 HB3 SER L -2 3.885 53.846 54.349 1.00 0.00 H +ATOM 4399 HG SER L -2 5.118 53.205 52.477 1.00 0.00 H +ATOM 4400 N GLY L -1 6.784 50.873 55.648 1.00 0.00 N +ATOM 4401 CA GLY L -1 7.550 49.684 55.299 1.00 0.00 C +ATOM 4402 C GLY L -1 7.719 49.460 53.796 1.00 0.00 C +ATOM 4403 O GLY L -1 8.740 48.930 53.403 1.00 0.00 O +ATOM 4404 H GLY L -1 7.312 51.673 55.975 1.00 0.00 H +ATOM 4405 HA2 GLY L -1 8.545 49.789 55.728 1.00 0.00 H +ATOM 4406 HA3 GLY L -1 7.067 48.808 55.722 1.00 0.00 H +ATOM 4407 N GLU L 0 6.802 49.958 52.960 1.00 0.00 N +ATOM 4408 CA GLU L 0 6.919 49.968 51.495 1.00 0.00 C +ATOM 4409 C GLU L 0 7.774 51.159 50.989 1.00 0.00 C +ATOM 4410 O GLU L 0 8.521 51.054 50.031 1.00 0.00 O +ATOM 4411 CB GLU L 0 5.512 49.966 50.879 1.00 0.00 C +ATOM 4412 CG GLU L 0 5.478 49.690 49.360 1.00 0.00 C +ATOM 4413 CD GLU L 0 5.786 48.240 48.918 1.00 0.00 C +ATOM 4414 OE1 GLU L 0 5.727 47.976 47.696 1.00 0.00 O +ATOM 4415 OE2 GLU L 0 6.017 47.362 49.774 1.00 0.00 O +ATOM 4416 H GLU L 0 5.920 50.233 53.365 1.00 0.00 H +ATOM 4417 HA GLU L 0 7.360 49.032 51.169 1.00 0.00 H +ATOM 4418 HB2 GLU L 0 4.894 49.221 51.383 1.00 0.00 H +ATOM 4419 HB3 GLU L 0 5.058 50.941 51.063 1.00 0.00 H +ATOM 4420 HG2 GLU L 0 4.470 49.936 49.015 1.00 0.00 H +ATOM 4421 HG3 GLU L 0 6.156 50.379 48.855 1.00 0.00 H +ATOM 4422 N ALA L 1B 7.731 52.330 51.635 1.00 42.96 N +ATOM 4423 CA ALA L 1B 8.452 53.523 51.150 1.00 42.84 C +ATOM 4424 C ALA L 1B 9.986 53.382 51.251 1.00 41.21 C +ATOM 4425 O ALA L 1B 10.737 53.762 50.348 1.00 40.47 O +ATOM 4426 CB ALA L 1B 7.961 54.739 51.945 1.00 43.76 C +ATOM 4427 H ALA L 1B 7.127 52.412 52.441 1.00 0.00 H +ATOM 4428 HA ALA L 1B 8.208 53.676 50.097 1.00 0.00 H +ATOM 4429 HB1 ALA L 1B 8.487 55.632 51.604 1.00 0.00 H +ATOM 4430 HB2 ALA L 1B 6.893 54.883 51.783 1.00 0.00 H +ATOM 4431 HB3 ALA L 1B 8.153 54.597 53.009 1.00 0.00 H +ATOM 4432 N ASP L 1A 10.444 52.790 52.354 1.00 38.60 N +ATOM 4433 CA ASP L 1A 11.847 52.456 52.620 1.00 34.99 C +ATOM 4434 C ASP L 1A 12.157 50.980 52.287 1.00 29.85 C +ATOM 4435 O ASP L 1A 13.235 50.484 52.609 1.00 26.12 O +ATOM 4436 CB ASP L 1A 12.156 52.808 54.088 1.00 39.40 C +ATOM 4437 CG ASP L 1A 13.641 53.068 54.367 1.00 43.76 C +ATOM 4438 OD1 ASP L 1A 14.414 53.403 53.447 1.00 46.10 O +ATOM 4439 OD2 ASP L 1A 14.063 52.931 55.536 1.00 49.22 O +ATOM 4440 H ASP L 1A 9.763 52.479 53.028 1.00 0.00 H +ATOM 4441 HA ASP L 1A 12.483 53.072 51.981 1.00 0.00 H +ATOM 4442 HB2 ASP L 1A 11.618 53.720 54.355 1.00 0.00 H +ATOM 4443 HB3 ASP L 1A 11.793 52.007 54.735 1.00 0.00 H +ATOM 4444 N CYS L 1 11.208 50.258 51.672 1.00 22.71 N +ATOM 4445 CA CYS L 1 11.297 48.815 51.447 1.00 21.18 C +ATOM 4446 C CYS L 1 12.529 48.410 50.654 1.00 19.83 C +ATOM 4447 O CYS L 1 13.012 49.148 49.786 1.00 20.27 O +ATOM 4448 CB CYS L 1 10.072 48.296 50.694 1.00 21.04 C +ATOM 4449 SG CYS L 1 9.908 48.785 48.956 1.00 0.00 S +ATOM 4450 H CYS L 1 10.353 50.710 51.379 1.00 0.00 H +ATOM 4451 HA CYS L 1 11.327 48.322 52.421 1.00 0.00 H +ATOM 4452 HB2 CYS L 1 10.047 47.211 50.758 1.00 0.00 H +ATOM 4453 HB3 CYS L 1 9.204 48.647 51.207 1.00 0.00 H +ATOM 4454 N GLY L 2 12.993 47.191 50.921 1.00 18.30 N +ATOM 4455 CA GLY L 2 13.998 46.532 50.098 1.00 14.98 C +ATOM 4456 C GLY L 2 15.371 47.207 50.106 1.00 16.19 C +ATOM 4457 O GLY L 2 16.209 46.814 49.307 1.00 18.07 O +ATOM 4458 H GLY L 2 12.552 46.659 51.667 1.00 0.00 H +ATOM 4459 HA2 GLY L 2 14.119 45.508 50.450 1.00 0.00 H +ATOM 4460 HA3 GLY L 2 13.643 46.498 49.067 1.00 0.00 H +ATOM 4461 N LEU L 3 15.620 48.198 50.968 1.00 16.90 N +ATOM 4462 CA LEU L 3 16.930 48.824 51.170 1.00 15.40 C +ATOM 4463 C LEU L 3 17.471 48.425 52.545 1.00 16.81 C +ATOM 4464 O LEU L 3 17.063 48.986 53.565 1.00 18.33 O +ATOM 4465 CB LEU L 3 16.803 50.352 51.048 1.00 17.38 C +ATOM 4466 CG LEU L 3 16.364 50.876 49.674 1.00 20.88 C +ATOM 4467 CD1 LEU L 3 16.184 52.393 49.754 1.00 21.60 C +ATOM 4468 CD2 LEU L 3 17.387 50.565 48.579 1.00 17.62 C +ATOM 4469 H LEU L 3 14.852 48.536 51.530 1.00 0.00 H +ATOM 4470 HA LEU L 3 17.638 48.468 50.420 1.00 0.00 H +ATOM 4471 HB2 LEU L 3 16.067 50.687 51.781 1.00 0.00 H +ATOM 4472 HB3 LEU L 3 17.767 50.797 51.297 1.00 0.00 H +ATOM 4473 HG LEU L 3 15.406 50.436 49.410 1.00 0.00 H +ATOM 4474 HD11 LEU L 3 15.828 52.767 48.795 1.00 0.00 H +ATOM 4475 HD12 LEU L 3 15.445 52.634 50.520 1.00 0.00 H +ATOM 4476 HD13 LEU L 3 17.131 52.873 49.998 1.00 0.00 H +ATOM 4477 HD21 LEU L 3 17.067 51.006 47.635 1.00 0.00 H +ATOM 4478 HD22 LEU L 3 18.362 50.971 48.844 1.00 0.00 H +ATOM 4479 HD23 LEU L 3 17.469 49.487 48.433 1.00 0.00 H +ATOM 4480 N ARG L 4 18.372 47.440 52.589 1.00 17.11 N +ATOM 4481 CA ARG L 4 18.828 46.845 53.849 1.00 16.34 C +ATOM 4482 C ARG L 4 19.720 47.828 54.620 1.00 18.32 C +ATOM 4483 O ARG L 4 20.669 48.363 54.037 1.00 16.81 O +ATOM 4484 CB ARG L 4 19.573 45.534 53.586 1.00 14.78 C +ATOM 4485 CG ARG L 4 18.721 44.510 52.818 1.00 12.78 C +ATOM 4486 CD ARG L 4 19.559 43.304 52.399 1.00 11.99 C +ATOM 4487 NE ARG L 4 20.498 43.675 51.331 1.00 13.48 N +ATOM 4488 CZ ARG L 4 21.409 42.900 50.778 1.00 13.22 C +ATOM 4489 NH1 ARG L 4 21.544 41.657 51.125 1.00 14.14 N +ATOM 4490 NH2 ARG L 4 22.174 43.377 49.845 1.00 11.85 N +ATOM 4491 H ARG L 4 18.767 47.078 51.719 1.00 0.00 H +ATOM 4492 HA ARG L 4 17.944 46.608 54.436 1.00 0.00 H +ATOM 4493 HB2 ARG L 4 20.470 45.765 53.022 1.00 0.00 H +ATOM 4494 HB3 ARG L 4 19.878 45.094 54.538 1.00 0.00 H +ATOM 4495 HG2 ARG L 4 17.902 44.177 53.449 1.00 0.00 H +ATOM 4496 HG3 ARG L 4 18.294 44.954 51.919 1.00 0.00 H +ATOM 4497 HD2 ARG L 4 20.104 42.922 53.265 1.00 0.00 H +ATOM 4498 HD3 ARG L 4 18.894 42.522 52.031 1.00 0.00 H +ATOM 4499 HE ARG L 4 20.454 44.632 50.977 1.00 0.00 H +ATOM 4500 HH11 ARG L 4 20.897 41.237 51.772 1.00 0.00 H +ATOM 4501 HH12 ARG L 4 22.236 41.116 50.605 1.00 0.00 H +ATOM 4502 HH21 ARG L 4 22.014 44.311 49.482 1.00 0.00 H +ATOM 4503 HH22 ARG L 4 22.913 42.838 49.387 1.00 0.00 H +ATOM 4504 N PRO L 5 19.486 48.033 55.930 1.00 18.30 N +ATOM 4505 CA PRO L 5 20.307 48.908 56.769 1.00 18.54 C +ATOM 4506 C PRO L 5 21.809 48.610 56.728 1.00 20.30 C +ATOM 4507 O PRO L 5 22.618 49.534 56.685 1.00 23.06 O +ATOM 4508 CB PRO L 5 19.763 48.707 58.178 1.00 18.12 C +ATOM 4509 CG PRO L 5 18.283 48.420 57.946 1.00 17.51 C +ATOM 4510 CD PRO L 5 18.320 47.575 56.679 1.00 17.10 C +ATOM 4511 HA PRO L 5 20.148 49.942 56.479 1.00 0.00 H +ATOM 4512 HB2 PRO L 5 19.923 49.579 58.814 1.00 0.00 H +ATOM 4513 HB3 PRO L 5 20.240 47.825 58.600 1.00 0.00 H +ATOM 4514 HG2 PRO L 5 17.746 49.350 57.758 1.00 0.00 H +ATOM 4515 HG3 PRO L 5 17.837 47.874 58.775 1.00 0.00 H +ATOM 4516 HD2 PRO L 5 17.396 47.728 56.121 1.00 0.00 H +ATOM 4517 HD3 PRO L 5 18.440 46.522 56.940 1.00 0.00 H +ATOM 4518 N LEU L 6 22.192 47.329 56.713 1.00 19.09 N +ATOM 4519 CA LEU L 6 23.601 46.926 56.718 1.00 17.02 C +ATOM 4520 C LEU L 6 24.259 46.847 55.332 1.00 15.96 C +ATOM 4521 O LEU L 6 25.484 46.765 55.281 1.00 15.66 O +ATOM 4522 CB LEU L 6 23.773 45.636 57.539 1.00 17.04 C +ATOM 4523 CG LEU L 6 23.503 45.833 59.046 1.00 22.15 C +ATOM 4524 CD1 LEU L 6 23.683 44.510 59.788 1.00 18.88 C +ATOM 4525 CD2 LEU L 6 24.456 46.853 59.686 1.00 19.87 C +ATOM 4526 H LEU L 6 21.489 46.610 56.800 1.00 0.00 H +ATOM 4527 HA LEU L 6 24.161 47.704 57.224 1.00 0.00 H +ATOM 4528 HB2 LEU L 6 23.102 44.869 57.148 1.00 0.00 H +ATOM 4529 HB3 LEU L 6 24.794 45.272 57.417 1.00 0.00 H +ATOM 4530 HG LEU L 6 22.478 46.173 59.183 1.00 0.00 H +ATOM 4531 HD11 LEU L 6 23.537 44.655 60.858 1.00 0.00 H +ATOM 4532 HD12 LEU L 6 22.942 43.798 59.439 1.00 0.00 H +ATOM 4533 HD13 LEU L 6 24.679 44.104 59.608 1.00 0.00 H +ATOM 4534 HD21 LEU L 6 24.303 46.862 60.768 1.00 0.00 H +ATOM 4535 HD22 LEU L 6 25.488 46.580 59.471 1.00 0.00 H +ATOM 4536 HD23 LEU L 6 24.229 47.855 59.328 1.00 0.00 H +ATOM 4537 N PHE L 7 23.487 46.949 54.244 1.00 16.16 N +ATOM 4538 CA PHE L 7 23.981 46.813 52.868 1.00 18.81 C +ATOM 4539 C PHE L 7 23.668 48.056 52.030 1.00 19.55 C +ATOM 4540 O PHE L 7 24.462 49.000 52.046 1.00 19.46 O +ATOM 4541 CB PHE L 7 23.529 45.479 52.259 1.00 17.10 C +ATOM 4542 CG PHE L 7 24.122 44.281 52.976 1.00 16.31 C +ATOM 4543 CD1 PHE L 7 25.408 43.832 52.625 1.00 14.15 C +ATOM 4544 CD2 PHE L 7 23.431 43.660 54.037 1.00 16.52 C +ATOM 4545 CE1 PHE L 7 26.003 42.768 53.324 1.00 16.61 C +ATOM 4546 CE2 PHE L 7 24.038 42.608 54.747 1.00 15.79 C +ATOM 4547 CZ PHE L 7 25.318 42.157 54.386 1.00 14.81 C +ATOM 4548 H PHE L 7 22.503 47.130 54.370 1.00 0.00 H +ATOM 4549 HA PHE L 7 25.068 46.761 52.889 1.00 0.00 H +ATOM 4550 HB2 PHE L 7 22.448 45.414 52.281 1.00 0.00 H +ATOM 4551 HB3 PHE L 7 23.833 45.439 51.213 1.00 0.00 H +ATOM 4552 HD1 PHE L 7 25.946 44.306 51.817 1.00 0.00 H +ATOM 4553 HD2 PHE L 7 22.450 44.004 54.324 1.00 0.00 H +ATOM 4554 HE1 PHE L 7 26.989 42.417 53.046 1.00 0.00 H +ATOM 4555 HE2 PHE L 7 23.535 42.151 55.583 1.00 0.00 H +ATOM 4556 HZ PHE L 7 25.787 41.344 54.923 1.00 0.00 H +ATOM 4557 N GLU L 8 22.504 48.133 51.369 1.00 17.77 N +ATOM 4558 CA GLU L 8 22.184 49.246 50.458 1.00 19.82 C +ATOM 4559 C GLU L 8 22.296 50.623 51.127 1.00 21.73 C +ATOM 4560 O GLU L 8 22.867 51.543 50.545 1.00 21.06 O +ATOM 4561 CB GLU L 8 20.767 49.109 49.874 1.00 16.86 C +ATOM 4562 CG GLU L 8 20.607 47.999 48.825 1.00 20.45 C +ATOM 4563 CD GLU L 8 20.605 46.582 49.405 1.00 17.35 C +ATOM 4564 OE1 GLU L 8 20.186 46.393 50.568 1.00 17.63 O +ATOM 4565 OE2 GLU L 8 21.030 45.639 48.699 1.00 20.14 O +ATOM 4566 H GLU L 8 21.860 47.349 51.411 1.00 0.00 H +ATOM 4567 HA GLU L 8 22.901 49.240 49.634 1.00 0.00 H +ATOM 4568 HB2 GLU L 8 20.042 48.982 50.679 1.00 0.00 H +ATOM 4569 HB3 GLU L 8 20.527 50.047 49.373 1.00 0.00 H +ATOM 4570 HG2 GLU L 8 19.654 48.157 48.321 1.00 0.00 H +ATOM 4571 HG3 GLU L 8 21.398 48.098 48.078 1.00 0.00 H +ATOM 4572 N LYS L 9 21.818 50.768 52.372 1.00 24.00 N +ATOM 4573 CA LYS L 9 21.876 52.044 53.113 1.00 25.16 C +ATOM 4574 C LYS L 9 23.304 52.525 53.398 1.00 24.45 C +ATOM 4575 O LYS L 9 23.505 53.715 53.625 1.00 26.21 O +ATOM 4576 CB LYS L 9 21.115 51.904 54.441 1.00 25.69 C +ATOM 4577 CG LYS L 9 19.602 51.672 54.305 1.00 31.34 C +ATOM 4578 CD LYS L 9 18.863 52.891 53.739 1.00 36.94 C +ATOM 4579 CE LYS L 9 17.345 52.679 53.709 1.00 40.46 C +ATOM 4580 NZ LYS L 9 16.730 52.543 55.049 1.00 40.12 N +ATOM 4581 H LYS L 9 21.424 49.947 52.825 1.00 0.00 H +ATOM 4582 HA LYS L 9 21.425 52.829 52.507 1.00 0.00 H +ATOM 4583 HB2 LYS L 9 21.545 51.069 54.989 1.00 0.00 H +ATOM 4584 HB3 LYS L 9 21.273 52.802 55.041 1.00 0.00 H +ATOM 4585 HG2 LYS L 9 19.411 50.805 53.672 1.00 0.00 H +ATOM 4586 HG3 LYS L 9 19.204 51.463 55.296 1.00 0.00 H +ATOM 4587 HD2 LYS L 9 19.096 53.775 54.335 1.00 0.00 H +ATOM 4588 HD3 LYS L 9 19.199 53.069 52.717 1.00 0.00 H +ATOM 4589 HE2 LYS L 9 16.878 53.525 53.194 1.00 0.00 H +ATOM 4590 HE3 LYS L 9 17.119 51.785 53.124 1.00 0.00 H +ATOM 4591 HZ1 LYS L 9 15.714 52.667 54.947 1.00 0.00 H +ATOM 4592 HZ2 LYS L 9 16.879 51.624 55.438 1.00 0.00 H +ATOM 4593 HZ3 LYS L 9 17.022 53.270 55.679 1.00 0.00 H +ATOM 4594 N LYS L 10 24.281 51.615 53.402 1.00 23.59 N +ATOM 4595 CA LYS L 10 25.708 51.887 53.649 1.00 24.55 C +ATOM 4596 C LYS L 10 26.557 51.757 52.385 1.00 23.93 C +ATOM 4597 O LYS L 10 27.775 51.873 52.473 1.00 25.10 O +ATOM 4598 CB LYS L 10 26.215 50.948 54.752 1.00 25.20 C +ATOM 4599 CG LYS L 10 25.533 51.250 56.094 1.00 30.05 C +ATOM 4600 CD LYS L 10 25.842 50.183 57.143 1.00 32.03 C +ATOM 4601 CE LYS L 10 27.305 50.212 57.588 1.00 34.07 C +ATOM 4602 NZ LYS L 10 27.515 49.259 58.704 1.00 38.92 N +ATOM 4603 H LYS L 10 24.024 50.665 53.154 1.00 0.00 H +ATOM 4604 HA LYS L 10 25.832 52.919 53.980 1.00 0.00 H +ATOM 4605 HB2 LYS L 10 26.016 49.915 54.456 1.00 0.00 H +ATOM 4606 HB3 LYS L 10 27.292 51.072 54.870 1.00 0.00 H +ATOM 4607 HG2 LYS L 10 25.853 52.228 56.455 1.00 0.00 H +ATOM 4608 HG3 LYS L 10 24.452 51.277 55.960 1.00 0.00 H +ATOM 4609 HD2 LYS L 10 25.191 50.356 58.002 1.00 0.00 H +ATOM 4610 HD3 LYS L 10 25.611 49.206 56.723 1.00 0.00 H +ATOM 4611 HE2 LYS L 10 27.936 49.947 56.734 1.00 0.00 H +ATOM 4612 HE3 LYS L 10 27.556 51.230 57.900 1.00 0.00 H +ATOM 4613 HZ1 LYS L 10 28.477 49.273 59.014 1.00 0.00 H +ATOM 4614 HZ2 LYS L 10 26.906 49.486 59.482 1.00 0.00 H +ATOM 4615 HZ3 LYS L 10 27.288 48.320 58.395 1.00 0.00 H +ATOM 4616 N SER L 11 25.928 51.510 51.235 1.00 23.33 N +ATOM 4617 CA SER L 11 26.601 51.216 49.970 1.00 22.61 C +ATOM 4618 C SER L 11 27.562 50.014 50.044 1.00 22.75 C +ATOM 4619 O SER L 11 28.606 50.008 49.391 1.00 24.10 O +ATOM 4620 CB SER L 11 27.258 52.481 49.414 1.00 25.64 C +ATOM 4621 OG SER L 11 27.578 52.250 48.064 1.00 31.53 O +ATOM 4622 H SER L 11 24.919 51.442 51.246 1.00 0.00 H +ATOM 4623 HA SER L 11 25.822 50.938 49.261 1.00 0.00 H +ATOM 4624 HB2 SER L 11 26.569 53.324 49.480 1.00 0.00 H +ATOM 4625 HB3 SER L 11 28.163 52.714 49.981 1.00 0.00 H +ATOM 4626 HG SER L 11 28.135 51.455 48.056 1.00 0.00 H +ATOM 4627 N LEU L 12 27.218 49.010 50.854 1.00 20.76 N +ATOM 4628 CA LEU L 12 27.918 47.727 50.932 1.00 21.23 C +ATOM 4629 C LEU L 12 27.112 46.663 50.181 1.00 21.26 C +ATOM 4630 O LEU L 12 25.884 46.659 50.245 1.00 20.46 O +ATOM 4631 CB LEU L 12 28.127 47.325 52.405 1.00 21.16 C +ATOM 4632 CG LEU L 12 29.015 48.276 53.226 1.00 24.54 C +ATOM 4633 CD1 LEU L 12 29.010 47.855 54.699 1.00 25.44 C +ATOM 4634 CD2 LEU L 12 30.465 48.277 52.739 1.00 24.13 C +ATOM 4635 H LEU L 12 26.304 49.053 51.288 1.00 0.00 H +ATOM 4636 HA LEU L 12 28.891 47.804 50.444 1.00 0.00 H +ATOM 4637 HB2 LEU L 12 27.150 47.277 52.881 1.00 0.00 H +ATOM 4638 HB3 LEU L 12 28.559 46.324 52.435 1.00 0.00 H +ATOM 4639 HG LEU L 12 28.621 49.290 53.169 1.00 0.00 H +ATOM 4640 HD11 LEU L 12 29.624 48.542 55.278 1.00 0.00 H +ATOM 4641 HD12 LEU L 12 27.986 47.866 55.072 1.00 0.00 H +ATOM 4642 HD13 LEU L 12 29.406 46.843 54.789 1.00 0.00 H +ATOM 4643 HD21 LEU L 12 31.073 48.913 53.381 1.00 0.00 H +ATOM 4644 HD22 LEU L 12 30.863 47.262 52.748 1.00 0.00 H +ATOM 4645 HD23 LEU L 12 30.512 48.674 51.725 1.00 0.00 H +ATOM 4646 N GLU L 13 27.802 45.765 49.487 1.00 22.31 N +ATOM 4647 CA GLU L 13 27.206 44.627 48.782 1.00 25.54 C +ATOM 4648 C GLU L 13 27.394 43.345 49.595 1.00 23.81 C +ATOM 4649 O GLU L 13 28.417 43.186 50.265 1.00 23.12 O +ATOM 4650 CB GLU L 13 27.874 44.449 47.415 1.00 27.57 C +ATOM 4651 CG GLU L 13 27.736 45.675 46.496 1.00 39.75 C +ATOM 4652 CD GLU L 13 28.516 45.487 45.189 1.00 46.19 C +ATOM 4653 OE1 GLU L 13 29.477 44.684 45.149 1.00 49.08 O +ATOM 4654 OE2 GLU L 13 28.221 46.161 44.180 1.00 49.80 O +ATOM 4655 H GLU L 13 28.808 45.792 49.516 1.00 0.00 H +ATOM 4656 HA GLU L 13 26.138 44.787 48.627 1.00 0.00 H +ATOM 4657 HB2 GLU L 13 28.932 44.244 47.585 1.00 0.00 H +ATOM 4658 HB3 GLU L 13 27.431 43.587 46.914 1.00 0.00 H +ATOM 4659 HG2 GLU L 13 26.678 45.837 46.278 1.00 0.00 H +ATOM 4660 HG3 GLU L 13 28.124 46.562 47.000 1.00 0.00 H +ATOM 4661 N ASP L 14 26.429 42.429 49.529 1.00 21.08 N +ATOM 4662 CA ASP L 14 26.608 41.094 50.104 1.00 22.28 C +ATOM 4663 C ASP L 14 27.445 40.176 49.190 1.00 22.88 C +ATOM 4664 O ASP L 14 27.709 40.451 48.015 1.00 22.00 O +ATOM 4665 CB ASP L 14 25.255 40.502 50.526 1.00 19.00 C +ATOM 4666 CG ASP L 14 24.376 39.992 49.394 1.00 17.62 C +ATOM 4667 OD1 ASP L 14 24.815 39.163 48.564 1.00 17.56 O +ATOM 4668 OD2 ASP L 14 23.164 40.310 49.418 1.00 18.22 O +ATOM 4669 H ASP L 14 25.617 42.612 48.943 1.00 0.00 H +ATOM 4670 HA ASP L 14 27.180 41.199 51.028 1.00 0.00 H +ATOM 4671 HB2 ASP L 14 25.429 39.666 51.199 1.00 0.00 H +ATOM 4672 HB3 ASP L 14 24.706 41.255 51.096 1.00 0.00 H +ATOM 4673 N LYS L 14A 27.869 39.044 49.749 1.00 26.01 N +ATOM 4674 CA LYS L 14A 28.805 38.075 49.173 1.00 28.72 C +ATOM 4675 C LYS L 14A 28.358 37.448 47.842 1.00 26.52 C +ATOM 4676 O LYS L 14A 29.209 36.878 47.147 1.00 27.81 O +ATOM 4677 CB LYS L 14A 29.040 37.029 50.285 1.00 34.49 C +ATOM 4678 CG LYS L 14A 29.831 35.771 49.917 1.00 47.27 C +ATOM 4679 CD LYS L 14A 31.246 36.043 49.378 1.00 55.08 C +ATOM 4680 CE LYS L 14A 31.892 34.752 48.860 1.00 58.50 C +ATOM 4681 NZ LYS L 14A 31.068 34.130 47.792 1.00 60.72 N +ATOM 4682 H LYS L 14A 27.605 38.907 50.729 1.00 0.00 H +ATOM 4683 HA LYS L 14A 29.736 38.602 48.970 1.00 0.00 H +ATOM 4684 HB2 LYS L 14A 29.543 37.521 51.120 1.00 0.00 H +ATOM 4685 HB3 LYS L 14A 28.067 36.690 50.647 1.00 0.00 H +ATOM 4686 HG2 LYS L 14A 29.917 35.149 50.809 1.00 0.00 H +ATOM 4687 HG3 LYS L 14A 29.244 35.212 49.193 1.00 0.00 H +ATOM 4688 HD2 LYS L 14A 31.224 36.779 48.575 1.00 0.00 H +ATOM 4689 HD3 LYS L 14A 31.856 36.456 50.183 1.00 0.00 H +ATOM 4690 HE2 LYS L 14A 32.887 34.998 48.477 1.00 0.00 H +ATOM 4691 HE3 LYS L 14A 32.011 34.061 49.700 1.00 0.00 H +ATOM 4692 HZ1 LYS L 14A 31.538 33.345 47.365 1.00 0.00 H +ATOM 4693 HZ2 LYS L 14A 30.185 33.818 48.179 1.00 0.00 H +ATOM 4694 HZ3 LYS L 14A 30.842 34.827 47.088 1.00 0.00 H +ATOM 4695 N THR L 14B 27.072 37.479 47.478 1.00 23.50 N +ATOM 4696 CA THR L 14B 26.579 36.820 46.248 1.00 23.24 C +ATOM 4697 C THR L 14B 25.570 37.619 45.429 1.00 24.76 C +ATOM 4698 O THR L 14B 25.155 37.131 44.383 1.00 26.08 O +ATOM 4699 CB THR L 14B 26.028 35.402 46.497 1.00 21.34 C +ATOM 4700 OG1 THR L 14B 24.819 35.423 47.228 1.00 21.08 O +ATOM 4701 CG2 THR L 14B 26.989 34.478 47.243 1.00 20.68 C +ATOM 4702 H THR L 14B 26.419 38.002 48.060 1.00 0.00 H +ATOM 4703 HA THR L 14B 27.422 36.699 45.570 1.00 0.00 H +ATOM 4704 HB THR L 14B 25.836 34.941 45.528 1.00 0.00 H +ATOM 4705 HG1 THR L 14B 24.805 34.613 47.751 1.00 0.00 H +ATOM 4706 HG21 THR L 14B 26.587 33.464 47.247 1.00 0.00 H +ATOM 4707 HG22 THR L 14B 27.951 34.470 46.732 1.00 0.00 H +ATOM 4708 HG23 THR L 14B 27.112 34.818 48.271 1.00 0.00 H +ATOM 4709 N GLU L 14C 25.179 38.836 45.815 1.00 22.21 N +ATOM 4710 CA GLU L 14C 24.166 39.589 45.059 1.00 22.64 C +ATOM 4711 C GLU L 14C 24.597 39.909 43.621 1.00 23.51 C +ATOM 4712 O GLU L 14C 23.750 39.924 42.729 1.00 24.22 O +ATOM 4713 CB GLU L 14C 23.740 40.858 45.804 1.00 19.43 C +ATOM 4714 CG GLU L 14C 24.864 41.869 46.055 1.00 21.58 C +ATOM 4715 CD GLU L 14C 24.266 43.136 46.656 1.00 24.24 C +ATOM 4716 OE1 GLU L 14C 24.155 43.223 47.901 1.00 23.60 O +ATOM 4717 OE2 GLU L 14C 23.823 44.001 45.868 1.00 26.69 O +ATOM 4718 H GLU L 14C 25.457 39.188 46.732 1.00 0.00 H +ATOM 4719 HA GLU L 14C 23.279 38.961 44.974 1.00 0.00 H +ATOM 4720 HB2 GLU L 14C 22.958 41.343 45.217 1.00 0.00 H +ATOM 4721 HB3 GLU L 14C 23.295 40.572 46.756 1.00 0.00 H +ATOM 4722 HG2 GLU L 14C 25.599 41.441 46.736 1.00 0.00 H +ATOM 4723 HG3 GLU L 14C 25.362 42.114 45.115 1.00 0.00 H +ATOM 4724 N ARG L 14D 25.905 40.058 43.362 1.00 25.24 N +ATOM 4725 CA ARG L 14D 26.447 40.240 42.005 1.00 29.32 C +ATOM 4726 C ARG L 14D 26.021 39.110 41.061 1.00 28.78 C +ATOM 4727 O ARG L 14D 25.674 39.393 39.923 1.00 30.01 O +ATOM 4728 CB ARG L 14D 27.979 40.364 42.067 1.00 33.96 C +ATOM 4729 CG ARG L 14D 28.609 40.864 40.748 1.00 45.63 C +ATOM 4730 CD ARG L 14D 29.156 42.294 40.828 1.00 55.83 C +ATOM 4731 NE ARG L 14D 30.287 42.381 41.777 1.00 65.95 N +ATOM 4732 CZ ARG L 14D 30.498 43.373 42.617 1.00 69.52 C +ATOM 4733 NH1 ARG L 14D 29.931 44.534 42.468 1.00 70.03 N +ATOM 4734 NH2 ARG L 14D 31.227 43.211 43.679 1.00 70.94 N +ATOM 4735 H ARG L 14D 26.535 40.056 44.153 1.00 0.00 H +ATOM 4736 HA ARG L 14D 26.035 41.161 41.592 1.00 0.00 H +ATOM 4737 HB2 ARG L 14D 28.246 41.038 42.881 1.00 0.00 H +ATOM 4738 HB3 ARG L 14D 28.397 39.383 42.302 1.00 0.00 H +ATOM 4739 HG2 ARG L 14D 29.432 40.199 40.486 1.00 0.00 H +ATOM 4740 HG3 ARG L 14D 27.881 40.823 39.940 1.00 0.00 H +ATOM 4741 HD2 ARG L 14D 29.492 42.590 39.832 1.00 0.00 H +ATOM 4742 HD3 ARG L 14D 28.337 42.952 41.129 1.00 0.00 H +ATOM 4743 HE ARG L 14D 30.840 41.550 41.889 1.00 0.00 H +ATOM 4744 HH11 ARG L 14D 29.300 44.682 41.710 1.00 0.00 H +ATOM 4745 HH12 ARG L 14D 29.735 45.067 43.327 1.00 0.00 H +ATOM 4746 HH21 ARG L 14D 31.563 42.307 43.929 1.00 0.00 H +ATOM 4747 HH22 ARG L 14D 30.942 43.857 44.423 1.00 0.00 H +ATOM 4748 N GLU L 14E 25.939 37.870 41.552 1.00 27.13 N +ATOM 4749 CA GLU L 14E 25.473 36.722 40.762 1.00 27.35 C +ATOM 4750 C GLU L 14E 24.035 36.911 40.248 1.00 26.71 C +ATOM 4751 O GLU L 14E 23.702 36.456 39.153 1.00 26.97 O +ATOM 4752 CB GLU L 14E 25.547 35.447 41.628 1.00 29.54 C +ATOM 4753 CG GLU L 14E 25.275 34.170 40.818 1.00 34.50 C +ATOM 4754 CD GLU L 14E 25.119 32.893 41.650 1.00 38.57 C +ATOM 4755 OE1 GLU L 14E 25.045 32.965 42.898 1.00 38.26 O +ATOM 4756 OE2 GLU L 14E 25.042 31.833 40.971 1.00 37.29 O +ATOM 4757 H GLU L 14E 26.114 37.731 42.535 1.00 0.00 H +ATOM 4758 HA GLU L 14E 26.126 36.609 39.892 1.00 0.00 H +ATOM 4759 HB2 GLU L 14E 26.535 35.371 42.086 1.00 0.00 H +ATOM 4760 HB3 GLU L 14E 24.796 35.522 42.415 1.00 0.00 H +ATOM 4761 HG2 GLU L 14E 24.355 34.283 40.248 1.00 0.00 H +ATOM 4762 HG3 GLU L 14E 26.088 34.034 40.100 1.00 0.00 H +ATOM 4763 N LEU L 14F 23.181 37.580 41.033 1.00 24.84 N +ATOM 4764 CA LEU L 14F 21.825 37.921 40.606 1.00 23.49 C +ATOM 4765 C LEU L 14F 21.857 39.014 39.536 1.00 24.63 C +ATOM 4766 O LEU L 14F 21.276 38.840 38.468 1.00 22.92 O +ATOM 4767 CB LEU L 14F 20.958 38.380 41.791 1.00 23.71 C +ATOM 4768 CG LEU L 14F 20.944 37.502 43.048 1.00 24.91 C +ATOM 4769 CD1 LEU L 14F 19.971 38.116 44.054 1.00 23.27 C +ATOM 4770 CD2 LEU L 14F 20.475 36.084 42.752 1.00 26.12 C +ATOM 4771 H LEU L 14F 23.541 37.997 41.883 1.00 0.00 H +ATOM 4772 HA LEU L 14F 21.366 37.043 40.153 1.00 0.00 H +ATOM 4773 HB2 LEU L 14F 21.272 39.379 42.090 1.00 0.00 H +ATOM 4774 HB3 LEU L 14F 19.938 38.448 41.422 1.00 0.00 H +ATOM 4775 HG LEU L 14F 21.938 37.472 43.495 1.00 0.00 H +ATOM 4776 HD11 LEU L 14F 20.032 37.569 44.994 1.00 0.00 H +ATOM 4777 HD12 LEU L 14F 20.242 39.157 44.222 1.00 0.00 H +ATOM 4778 HD13 LEU L 14F 18.953 38.065 43.664 1.00 0.00 H +ATOM 4779 HD21 LEU L 14F 20.349 35.536 43.684 1.00 0.00 H +ATOM 4780 HD22 LEU L 14F 19.521 36.113 42.229 1.00 0.00 H +ATOM 4781 HD23 LEU L 14F 21.217 35.581 42.133 1.00 0.00 H +ATOM 4782 N LEU L 14G 22.567 40.115 39.797 1.00 23.04 N +ATOM 4783 CA LEU L 14G 22.642 41.255 38.877 1.00 25.45 C +ATOM 4784 C LEU L 14G 23.232 40.859 37.513 1.00 23.89 C +ATOM 4785 O LEU L 14G 22.745 41.317 36.483 1.00 23.70 O +ATOM 4786 CB LEU L 14G 23.464 42.387 39.524 1.00 27.49 C +ATOM 4787 CG LEU L 14G 22.738 43.318 40.517 1.00 33.87 C +ATOM 4788 CD1 LEU L 14G 21.666 44.167 39.841 1.00 32.33 C +ATOM 4789 CD2 LEU L 14G 22.098 42.615 41.710 1.00 35.79 C +ATOM 4790 H LEU L 14G 23.067 40.162 40.678 1.00 0.00 H +ATOM 4791 HA LEU L 14G 21.634 41.605 38.679 1.00 0.00 H +ATOM 4792 HB2 LEU L 14G 24.327 41.947 40.024 1.00 0.00 H +ATOM 4793 HB3 LEU L 14G 23.857 43.014 38.724 1.00 0.00 H +ATOM 4794 HG LEU L 14G 23.485 44.006 40.911 1.00 0.00 H +ATOM 4795 HD11 LEU L 14G 21.219 44.849 40.564 1.00 0.00 H +ATOM 4796 HD12 LEU L 14G 22.124 44.756 39.046 1.00 0.00 H +ATOM 4797 HD13 LEU L 14G 20.900 43.536 39.413 1.00 0.00 H +ATOM 4798 HD21 LEU L 14G 21.599 43.354 42.328 1.00 0.00 H +ATOM 4799 HD22 LEU L 14G 21.372 41.872 41.385 1.00 0.00 H +ATOM 4800 HD23 LEU L 14G 22.877 42.149 42.305 1.00 0.00 H +ATOM 4801 N GLU L 14H 24.238 39.982 37.504 1.00 25.34 N +ATOM 4802 CA GLU L 14H 24.868 39.433 36.294 1.00 26.29 C +ATOM 4803 C GLU L 14H 23.962 38.473 35.504 1.00 26.45 C +ATOM 4804 O GLU L 14H 24.245 38.181 34.345 1.00 27.93 O +ATOM 4805 CB GLU L 14H 26.155 38.690 36.691 1.00 26.20 C +ATOM 4806 CG GLU L 14H 27.279 39.651 37.108 1.00 33.24 C +ATOM 4807 CD GLU L 14H 28.509 38.946 37.708 1.00 38.49 C +ATOM 4808 OE1 GLU L 14H 28.464 37.716 37.950 1.00 39.91 O +ATOM 4809 OE2 GLU L 14H 29.502 39.668 37.959 1.00 43.09 O +ATOM 4810 H GLU L 14H 24.623 39.685 38.397 1.00 0.00 H +ATOM 4811 HA GLU L 14H 25.127 40.250 35.618 1.00 0.00 H +ATOM 4812 HB2 GLU L 14H 25.921 38.002 37.505 1.00 0.00 H +ATOM 4813 HB3 GLU L 14H 26.510 38.105 35.842 1.00 0.00 H +ATOM 4814 HG2 GLU L 14H 27.585 40.217 36.225 1.00 0.00 H +ATOM 4815 HG3 GLU L 14H 26.895 40.371 37.832 1.00 0.00 H +ATOM 4816 N SER L 14I 22.881 37.967 36.108 1.00 25.37 N +ATOM 4817 CA SER L 14I 21.918 37.090 35.424 1.00 24.90 C +ATOM 4818 C SER L 14I 20.819 37.848 34.669 1.00 26.65 C +ATOM 4819 O SER L 14I 20.058 37.232 33.926 1.00 26.24 O +ATOM 4820 CB SER L 14I 21.304 36.103 36.420 1.00 22.77 C +ATOM 4821 OG SER L 14I 20.320 36.711 37.237 1.00 21.11 O +ATOM 4822 H SER L 14I 22.697 38.245 37.064 1.00 0.00 H +ATOM 4823 HA SER L 14I 22.449 36.501 34.676 1.00 0.00 H +ATOM 4824 HB2 SER L 14I 20.818 35.310 35.853 1.00 0.00 H +ATOM 4825 HB3 SER L 14I 22.091 35.660 37.038 1.00 0.00 H +ATOM 4826 HG SER L 14I 20.688 37.539 37.614 1.00 0.00 H +ATOM 4827 N TYR L 14J 20.694 39.163 34.877 1.00 26.89 N +ATOM 4828 CA TYR L 14J 19.642 39.980 34.270 1.00 28.83 C +ATOM 4829 C TYR L 14J 20.047 40.482 32.877 1.00 30.94 C +ATOM 4830 O TYR L 14J 21.156 40.980 32.685 1.00 35.24 O +ATOM 4831 CB TYR L 14J 19.291 41.148 35.199 1.00 27.44 C +ATOM 4832 CG TYR L 14J 19.002 40.808 36.656 1.00 0.00 C +ATOM 4833 CD1 TYR L 14J 18.437 39.572 37.044 1.00 0.00 C +ATOM 4834 CD2 TYR L 14J 19.294 41.772 37.634 1.00 0.00 C +ATOM 4835 CE1 TYR L 14J 18.178 39.301 38.405 1.00 0.00 C +ATOM 4836 CE2 TYR L 14J 19.029 41.509 38.988 1.00 0.00 C +ATOM 4837 CZ TYR L 14J 18.471 40.278 39.377 1.00 0.00 C +ATOM 4838 OH TYR L 14J 18.179 40.109 40.694 1.00 0.00 O +ATOM 4839 H TYR L 14J 21.371 39.629 35.464 1.00 0.00 H +ATOM 4840 HA TYR L 14J 18.748 39.369 34.153 1.00 0.00 H +ATOM 4841 HB2 TYR L 14J 20.122 41.856 35.171 1.00 0.00 H +ATOM 4842 HB3 TYR L 14J 18.414 41.655 34.792 1.00 0.00 H +ATOM 4843 HD1 TYR L 14J 18.220 38.819 36.300 1.00 0.00 H +ATOM 4844 HD2 TYR L 14J 19.735 42.712 37.337 1.00 0.00 H +ATOM 4845 HE1 TYR L 14J 17.767 38.351 38.708 1.00 0.00 H +ATOM 4846 HE2 TYR L 14J 19.244 42.250 39.734 1.00 0.00 H +ATOM 4847 HH TYR L 14J 18.332 40.954 41.120 1.00 0.00 H +ATOM 4848 N ILE L 15 19.130 40.378 31.912 1.00 0.00 N +ATOM 4849 CA ILE L 15 19.327 40.761 30.505 1.00 0.00 C +ATOM 4850 C ILE L 15 18.562 42.067 30.225 1.00 0.00 C +ATOM 4851 O ILE L 15 19.114 43.162 30.323 1.00 0.00 O +ATOM 4852 CB ILE L 15 18.938 39.581 29.569 1.00 0.00 C +ATOM 4853 CG1 ILE L 15 19.760 38.305 29.881 1.00 0.00 C +ATOM 4854 CG2 ILE L 15 19.085 39.966 28.084 1.00 0.00 C +ATOM 4855 CD1 ILE L 15 19.260 37.049 29.152 1.00 0.00 C +ATOM 4856 H ILE L 15 18.233 39.985 32.155 1.00 0.00 H +ATOM 4857 HA ILE L 15 20.382 40.979 30.335 1.00 0.00 H +ATOM 4858 HB ILE L 15 17.890 39.338 29.739 1.00 0.00 H +ATOM 4859 HG12 ILE L 15 20.807 38.475 29.627 1.00 0.00 H +ATOM 4860 HG13 ILE L 15 19.710 38.087 30.948 1.00 0.00 H +ATOM 4861 HG21 ILE L 15 18.733 39.159 27.444 1.00 0.00 H +ATOM 4862 HG22 ILE L 15 18.483 40.842 27.839 1.00 0.00 H +ATOM 4863 HG23 ILE L 15 20.129 40.180 27.854 1.00 0.00 H +ATOM 4864 HD11 ILE L 15 19.815 36.182 29.511 1.00 0.00 H +ATOM 4865 HD12 ILE L 15 18.199 36.897 29.351 1.00 0.00 H +ATOM 4866 HD13 ILE L 15 19.421 37.137 28.078 1.00 0.00 H +ATOM 4867 N ASP L 16 17.272 41.930 29.935 1.00 0.00 N +ATOM 4868 CA ASP L 16 16.239 42.956 29.917 1.00 0.00 C +ATOM 4869 C ASP L 16 15.716 43.262 31.325 1.00 0.00 C +ATOM 4870 O ASP L 16 16.085 42.620 32.314 1.00 0.00 O +ATOM 4871 CB ASP L 16 15.073 42.449 29.055 1.00 0.00 C +ATOM 4872 CG ASP L 16 15.489 42.087 27.633 1.00 0.00 C +ATOM 4873 OD1 ASP L 16 16.347 42.809 27.080 1.00 0.00 O +ATOM 4874 OD2 ASP L 16 14.913 41.114 27.104 1.00 0.00 O +ATOM 4875 H ASP L 16 16.934 40.982 29.837 1.00 0.00 H +ATOM 4876 HA ASP L 16 16.643 43.866 29.467 1.00 0.00 H +ATOM 4877 HB2 ASP L 16 14.639 41.570 29.528 1.00 0.00 H +ATOM 4878 HB3 ASP L 16 14.301 43.218 28.998 1.00 0.00 H +ATOM 4879 N GLY L 17 14.795 44.216 31.420 1.00 0.00 N +ATOM 4880 CA GLY L 17 14.282 44.625 32.714 1.00 0.00 C +ATOM 4881 C GLY L 17 15.326 45.375 33.537 1.00 0.00 C +ATOM 4882 O GLY L 17 15.277 45.339 34.762 1.00 0.00 O +ATOM 4883 H GLY L 17 14.501 44.704 30.586 1.00 0.00 H +ATOM 4884 HA2 GLY L 17 13.422 45.269 32.551 1.00 0.00 H +ATOM 4885 HA3 GLY L 17 13.992 43.734 33.268 1.00 0.00 H +ATOM 4886 N ARG L 18 16.268 46.035 32.849 1.00 0.00 N +ATOM 4887 CA ARG L 18 17.261 46.976 33.374 1.00 0.00 C +ATOM 4888 C ARG L 18 17.549 48.059 32.325 1.00 0.00 C +ATOM 4889 O ARG L 18 17.480 47.721 31.131 1.00 0.00 O +ATOM 4890 CB ARG L 18 18.542 46.226 33.723 1.00 0.00 C +ATOM 4891 CG ARG L 18 19.526 47.153 34.460 1.00 0.00 C +ATOM 4892 CD ARG L 18 20.948 46.581 34.465 1.00 0.00 C +ATOM 4893 NE ARG L 18 21.449 46.417 33.088 1.00 0.00 N +ATOM 4894 CZ ARG L 18 21.544 47.365 32.174 1.00 0.00 C +ATOM 4895 NH1 ARG L 18 21.673 47.040 30.924 1.00 0.00 N +ATOM 4896 NH2 ARG L 18 21.492 48.637 32.458 1.00 0.00 N +ATOM 4897 OXT ARG L 18 17.921 49.186 32.726 1.00 1.00 O +ATOM 4898 H ARG L 18 16.245 45.973 31.838 1.00 0.00 H +ATOM 4899 HA ARG L 18 16.877 47.460 34.265 1.00 0.00 H +ATOM 4900 HB2 ARG L 18 18.314 45.354 34.334 1.00 0.00 H +ATOM 4901 HB3 ARG L 18 18.967 45.868 32.786 1.00 0.00 H +ATOM 4902 HG2 ARG L 18 19.577 48.126 33.996 1.00 0.00 H +ATOM 4903 HG3 ARG L 18 19.160 47.367 35.454 1.00 0.00 H +ATOM 4904 HD2 ARG L 18 21.607 47.250 35.018 1.00 0.00 H +ATOM 4905 HD3 ARG L 18 20.940 45.610 34.964 1.00 0.00 H +ATOM 4906 HE ARG L 18 21.511 45.467 32.755 1.00 0.00 H +ATOM 4907 HH11 ARG L 18 21.513 46.080 30.664 1.00 0.00 H +ATOM 4908 HH12 ARG L 18 21.587 47.746 30.222 1.00 0.00 H +ATOM 4909 HH21 ARG L 18 21.204 48.880 33.387 1.00 0.00 H +ATOM 4910 HH22 ARG L 18 21.285 49.283 31.722 1.00 0.00 H +TER 4911 ARG L 18 +END diff --git a/unidock_tools/tests/inputs/1iep_ligand.pdbqt b/unidock_tools/tests/inputs/1iep_ligand.pdbqt new file mode 100644 index 00000000..2556530f --- /dev/null +++ b/unidock_tools/tests/inputs/1iep_ligand.pdbqt @@ -0,0 +1,101 @@ +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: N29_1 and C28_16 +REMARK 2 A between atoms: C28_16 and C25_22 +REMARK 3 A between atoms: C22_19 and C21_30 +REMARK 4 A between atoms: N20_29 and C18_37 +REMARK 5 A between atoms: C14_33 and N13_42 +REMARK 6 A between atoms: N13_42 and C11_48 +REMARK 7 A between atoms: C7_44 and C3_54 +REMARK 8 A between atoms: C15_34 and C37_62 +REMARK 9 A between atoms: N32_4 and C33_66 +ROOT +ATOM 1 N29 MOL A 1 16.917 46.907 20.219 1.00 0.00 -0.329 N +ATOM 2 C30 MOL A 1 17.097 48.140 21.070 1.00 0.00 0.090 C +ATOM 3 C31 MOL A 1 18.375 48.041 21.949 1.00 0.00 0.048 C +ATOM 4 N32 MOL A 1 18.337 46.794 22.821 1.00 0.00 -0.295 NA +ATOM 5 C34 MOL A 1 18.172 45.533 21.971 1.00 0.00 0.048 C +ATOM 6 C35 MOL A 1 16.877 45.658 21.104 1.00 0.00 0.090 C +ATOM 7 H55 MOL A 1 17.722 46.814 19.583 1.00 0.00 0.348 HD +ATOM 8 H56 MOL A 1 17.181 49.019 20.414 1.00 0.00 0.094 H +ATOM 9 H57 MOL A 1 16.226 48.232 21.735 1.00 0.00 0.094 H +ATOM 10 H58 MOL A 1 19.259 47.998 21.296 1.00 0.00 0.049 H +ATOM 11 H59 MOL A 1 18.423 48.925 22.601 1.00 0.00 0.049 H +ATOM 12 H63 MOL A 1 19.045 45.417 21.312 1.00 0.00 0.049 H +ATOM 13 H64 MOL A 1 18.091 44.654 22.628 1.00 0.00 0.049 H +ATOM 14 H65 MOL A 1 16.004 45.719 21.771 1.00 0.00 0.094 H +ATOM 15 H66 MOL A 1 16.809 44.774 20.453 1.00 0.00 0.094 H +ENDROOT +BRANCH 1 16 +ATOM 16 C28 MOL A 1 15.696 47.030 19.368 1.00 0.00 0.103 C +ATOM 17 H53 MOL A 1 14.825 47.052 20.040 1.00 0.00 0.098 H +ATOM 18 H54 MOL A 1 15.738 46.168 18.686 1.00 0.00 0.098 H +BRANCH 16 22 +ATOM 19 C22 MOL A 1 15.595 50.558 16.689 1.00 0.00 0.040 A +ATOM 20 C23 MOL A 1 14.423 50.268 17.519 1.00 0.00 -0.049 A +ATOM 21 C24 MOL A 1 14.423 49.124 18.396 1.00 0.00 -0.053 A +ATOM 22 C25 MOL A 1 15.600 48.260 18.446 1.00 0.00 0.006 A +ATOM 23 C26 MOL A 1 16.747 48.568 17.608 1.00 0.00 -0.053 A +ATOM 24 C27 MOL A 1 16.751 49.689 16.748 1.00 0.00 -0.049 A +ATOM 25 H49 MOL A 1 13.541 50.924 17.473 1.00 0.00 0.063 H +ATOM 26 H50 MOL A 1 13.545 48.904 19.021 1.00 0.00 0.063 H +ATOM 27 H51 MOL A 1 17.631 47.914 17.644 1.00 0.00 0.063 H +ATOM 28 H52 MOL A 1 17.632 49.901 16.124 1.00 0.00 0.063 H +BRANCH 19 30 +ATOM 29 N20 MOL A 1 16.600 51.810 14.798 1.00 0.00 -0.322 N +ATOM 30 C21 MOL A 1 15.629 51.747 15.784 1.00 0.00 0.255 C +ATOM 31 O36 MOL A 1 14.789 52.612 15.983 1.00 0.00 -0.269 OA +ATOM 32 H48 MOL A 1 17.359 51.117 14.866 1.00 0.00 0.170 HD +BRANCH 29 37 +ATOM 33 C14 MOL A 1 15.822 54.641 12.322 1.00 0.00 0.046 A +ATOM 34 C15 MOL A 1 16.950 54.502 11.393 1.00 0.00 -0.027 A +ATOM 35 C16 MOL A 1 17.915 53.471 11.648 1.00 0.00 -0.055 A +ATOM 36 C17 MOL A 1 17.774 52.597 12.786 1.00 0.00 -0.038 A +ATOM 37 C18 MOL A 1 16.678 52.727 13.688 1.00 0.00 0.043 A +ATOM 38 C19 MOL A 1 15.698 53.772 13.436 1.00 0.00 -0.015 A +ATOM 39 H45 MOL A 1 18.771 53.346 10.968 1.00 0.00 0.063 H +ATOM 40 H46 MOL A 1 18.527 51.815 12.962 1.00 0.00 0.064 H +ATOM 41 H47 MOL A 1 14.846 53.890 14.121 1.00 0.00 0.067 H +BRANCH 33 42 +ATOM 42 N13 MOL A 1 14.852 55.627 12.128 1.00 0.00 -0.324 N +ATOM 43 H44 MOL A 1 13.967 55.386 11.659 1.00 0.00 0.170 HD +BRANCH 42 48 +ATOM 44 C7 MOL A 1 14.238 59.155 12.712 1.00 0.00 0.077 A +ATOM 45 C8 MOL A 1 15.433 59.579 13.383 1.00 0.00 -0.017 A +ATOM 46 C9 MOL A 1 16.428 58.603 13.615 1.00 0.00 0.033 A +ATOM 47 N10 MOL A 1 16.232 57.303 13.202 1.00 0.00 -0.221 NA +ATOM 48 C11 MOL A 1 15.067 56.927 12.559 1.00 0.00 0.227 A +ATOM 49 N12 MOL A 1 14.101 57.840 12.327 1.00 0.00 -0.213 NA +ATOM 50 H42 MOL A 1 15.569 60.622 13.704 1.00 0.00 0.066 H +ATOM 51 H43 MOL A 1 17.361 58.882 14.126 1.00 0.00 0.084 H +BRANCH 44 54 +ATOM 52 C1 MOL A 1 11.879 62.272 12.570 1.00 0.00 -0.043 A +ATOM 53 C2 MOL A 1 13.002 61.429 12.910 1.00 0.00 -0.050 A +ATOM 54 C3 MOL A 1 13.097 60.070 12.392 1.00 0.00 0.019 A +ATOM 55 C4 MOL A 1 12.031 59.591 11.525 1.00 0.00 0.036 A +ATOM 56 N5 MOL A 1 10.961 60.425 11.216 1.00 0.00 -0.264 NA +ATOM 57 C6 MOL A 1 10.858 61.734 11.710 1.00 0.00 0.027 A +ATOM 58 H38 MOL A 1 11.806 63.299 12.958 1.00 0.00 0.064 H +ATOM 59 H39 MOL A 1 13.794 61.817 13.567 1.00 0.00 0.063 H +ATOM 60 H40 MOL A 1 12.071 58.571 11.115 1.00 0.00 0.085 H +ATOM 61 H41 MOL A 1 9.991 62.354 11.438 1.00 0.00 0.084 H +ENDBRANCH 44 54 +ENDBRANCH 42 48 +ENDBRANCH 33 42 +BRANCH 34 62 +ATOM 62 C37 MOL A 1 17.148 55.406 10.154 1.00 0.00 -0.038 C +ATOM 63 H67 MOL A 1 17.373 56.432 10.481 1.00 0.00 0.028 H +ATOM 64 H68 MOL A 1 17.983 55.022 9.550 1.00 0.00 0.028 H +ATOM 65 H69 MOL A 1 16.229 55.407 9.550 1.00 0.00 0.028 H +ENDBRANCH 34 62 +ENDBRANCH 29 37 +ENDBRANCH 19 30 +ENDBRANCH 16 22 +ENDBRANCH 1 16 +BRANCH 4 66 +ATOM 66 C33 MOL A 1 19.522 46.655 23.680 1.00 0.00 -0.013 C +ATOM 67 H60 MOL A 1 19.216 46.691 24.736 1.00 0.00 0.039 H +ATOM 68 H61 MOL A 1 20.014 45.693 23.473 1.00 0.00 0.039 H +ATOM 69 H62 MOL A 1 20.223 47.477 23.473 1.00 0.00 0.039 H +ENDBRANCH 4 66 +TORSDOF 9 \ No newline at end of file diff --git a/unidock_tools/tests/inputs/1iep_ligand.sdf b/unidock_tools/tests/inputs/1iep_ligand.sdf new file mode 100644 index 00000000..9cb8fd82 --- /dev/null +++ b/unidock_tools/tests/inputs/1iep_ligand.sdf @@ -0,0 +1,170 @@ +1iep_ligand_A_M1_con01 + RDKit 3D + + 69 73 0 0 0 0 0 0 0 0999 V2000 + 11.8790 62.2720 12.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0020 61.4290 12.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0970 60.0700 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0310 59.5910 11.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9610 60.4250 11.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8580 61.7340 11.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2380 59.1550 12.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4330 59.5790 13.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4280 58.6030 13.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2320 57.3030 13.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0670 56.9270 12.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1010 57.8400 12.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8520 55.6270 12.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8220 54.6410 12.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9500 54.5020 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9150 53.4710 11.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7740 52.5970 12.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6780 52.7270 13.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6980 53.7720 13.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6000 51.8100 14.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6290 51.7470 15.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5950 50.5580 16.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4230 50.2680 17.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4230 49.1240 18.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6000 48.2600 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7470 48.5680 17.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7510 49.6890 16.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6960 47.0300 19.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9170 46.9070 20.2190 N 0 0 0 0 0 4 0 0 0 0 0 0 + 17.0970 48.1400 21.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3750 48.0410 21.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3370 46.7940 22.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5220 46.6550 23.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.1720 45.5330 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8770 45.6580 21.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7890 52.6120 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1480 55.4060 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8062 63.2986 12.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7941 61.8172 13.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0710 58.5712 11.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9907 62.3536 11.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5692 60.6222 13.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3612 58.8815 14.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9671 55.3856 11.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7709 53.3462 10.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5270 51.8146 12.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8458 53.8903 14.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3590 51.1171 14.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5415 50.9244 17.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5454 48.9037 19.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6309 47.9143 17.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6317 49.9011 16.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8254 47.0517 20.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7384 46.1679 18.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7220 46.8138 19.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1813 49.0187 20.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2257 48.2317 21.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2591 47.9975 21.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.4233 48.9255 22.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2157 46.6909 24.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0138 45.6930 23.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2231 47.4771 23.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.0452 45.4175 21.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0913 44.6545 22.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0042 45.7193 21.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8089 44.7739 20.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3727 56.4320 10.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9834 55.0223 9.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2287 55.4067 9.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 7 1 0 + 4 5 1 0 + 5 6 2 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 19 1 0 + 15 16 1 0 + 15 37 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 21 36 2 0 + 22 23 2 0 + 22 27 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 28 1 0 + 26 27 2 0 + 28 29 1 0 + 29 30 1 0 + 29 35 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 32 34 1 0 + 34 35 1 0 + 1 38 1 0 + 2 39 1 0 + 4 40 1 0 + 6 41 1 0 + 8 42 1 0 + 9 43 1 0 + 13 44 1 0 + 16 45 1 0 + 17 46 1 0 + 19 47 1 0 + 20 48 1 0 + 23 49 1 0 + 24 50 1 0 + 26 51 1 0 + 27 52 1 0 + 28 53 1 0 + 28 54 1 0 + 29 55 1 0 + 30 56 1 0 + 30 57 1 0 + 31 58 1 0 + 31 59 1 0 + 33 60 1 0 + 33 61 1 0 + 33 62 1 0 + 34 63 1 0 + 34 64 1 0 + 35 65 1 0 + 35 66 1 0 + 37 67 1 0 + 37 68 1 0 + 37 69 1 0 +M CHG 1 29 1 +M END +> (1) +6 + +> (1) +3 + +> (1) +9 + +> (1) +494.62299999999976 + +> (1) +3.1732200000000006 + +> (1) +87.47999999999999 + +> (1) +CC1=C(NC2=NC(C3=CN=CC=C3)=CC=N2)C=C(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C1 + +$$$$ diff --git a/unidock_tools/tests/inputs/1iep_ligand_prep.sdf b/unidock_tools/tests/inputs/1iep_ligand_prep.sdf new file mode 100644 index 00000000..782e3c89 --- /dev/null +++ b/unidock_tools/tests/inputs/1iep_ligand_prep.sdf @@ -0,0 +1,267 @@ +1iep_ligand_A_M1_con01 + RDKit 3D + + 69 73 0 0 0 0 0 0 0 0999 V2000 + 11.8790 62.2720 12.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0020 61.4290 12.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0970 60.0700 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0310 59.5910 11.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9610 60.4250 11.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8580 61.7340 11.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2380 59.1550 12.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4330 59.5790 13.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4280 58.6030 13.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2320 57.3030 13.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0670 56.9270 12.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1010 57.8400 12.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8520 55.6270 12.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8220 54.6410 12.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9500 54.5020 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9150 53.4710 11.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7740 52.5970 12.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6780 52.7270 13.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6980 53.7720 13.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6000 51.8100 14.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6290 51.7470 15.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5950 50.5580 16.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4230 50.2680 17.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4230 49.1240 18.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6000 48.2600 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7470 48.5680 17.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7510 49.6890 16.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6960 47.0300 19.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9170 46.9070 20.2190 N 0 0 0 0 0 4 0 0 0 0 0 0 + 17.0970 48.1400 21.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3750 48.0410 21.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3370 46.7940 22.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5220 46.6550 23.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.1720 45.5330 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8770 45.6580 21.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7890 52.6120 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1480 55.4060 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8062 63.2986 12.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7941 61.8172 13.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0710 58.5712 11.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9907 62.3536 11.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5692 60.6222 13.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3612 58.8815 14.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9671 55.3856 11.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7709 53.3462 10.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5270 51.8146 12.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8458 53.8903 14.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3590 51.1171 14.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5415 50.9244 17.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5454 48.9037 19.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6309 47.9143 17.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6317 49.9011 16.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8254 47.0517 20.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7384 46.1679 18.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7220 46.8138 19.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1813 49.0187 20.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2257 48.2317 21.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2591 47.9975 21.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.4233 48.9255 22.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2157 46.6909 24.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0138 45.6930 23.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2231 47.4771 23.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.0452 45.4175 21.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0913 44.6545 22.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0042 45.7193 21.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8089 44.7739 20.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3727 56.4320 10.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9834 55.0223 9.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2287 55.4067 9.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 7 1 0 + 4 5 1 0 + 5 6 2 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 19 1 0 + 15 16 1 0 + 15 37 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 21 36 2 0 + 22 23 2 0 + 22 27 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 28 1 0 + 26 27 2 0 + 28 29 1 0 + 29 30 1 0 + 29 35 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 32 34 1 0 + 34 35 1 0 + 1 38 1 0 + 2 39 1 0 + 4 40 1 0 + 6 41 1 0 + 8 42 1 0 + 9 43 1 0 + 13 44 1 0 + 16 45 1 0 + 17 46 1 0 + 19 47 1 0 + 20 48 1 0 + 23 49 1 0 + 24 50 1 0 + 26 51 1 0 + 27 52 1 0 + 28 53 1 0 + 28 54 1 0 + 29 55 1 0 + 30 56 1 0 + 30 57 1 0 + 31 58 1 0 + 31 59 1 0 + 33 60 1 0 + 33 61 1 0 + 33 62 1 0 + 34 63 1 0 + 34 64 1 0 + 35 65 1 0 + 35 66 1 0 + 37 67 1 0 + 37 68 1 0 + 37 69 1 0 +M CHG 1 29 1 +M END +> (1) +6 + +> (1) +3 + +> (1) +9 + +> (1) +494.62299999999976 + +> (1) +3.1732200000000006 + +> (1) +87.47999999999999 + +> (1) +CC1=C(NC2=NC(C3=CN=CC=C3)=CC=N2)C=C(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C1 + +> (1) +29 30 31 32 34 35 55 56 57 58 59 63 64 65 66 +1 2 3 4 5 6 38 39 40 41 +7 8 9 10 11 12 42 43 +13 44 +14 15 16 17 18 19 45 46 47 +20 21 36 48 +22 23 24 25 26 27 49 50 51 52 +28 53 54 +33 60 61 62 +37 67 68 69 + + +> (1) +28 29 7 0 +32 33 0 8 +3 7 1 2 +11 13 2 3 +13 14 3 4 +15 37 4 9 +18 20 4 5 +21 22 5 6 +25 28 6 7 + + +> (1) +1 -0.0431449A +2 -0.0497291A +3 0.01867530A +4 0.03615428A +5 -0.2640287NA +6 0.02677880A +7 0.07733453A +8 -0.0170883A +9 0.03300891A +10 -0.2213285NA +11 0.22722955A +12 -0.2126899NA +13 -0.3238440N +14 0.04588328A +15 -0.0273320A +16 -0.0551867A +17 -0.0381079A +18 0.04307283A +19 -0.0145472A +20 -0.3219201N +21 0.25515920C +22 0.03969244A +23 -0.0489576A +24 -0.0526192A +25 0.00620924A +26 -0.0526192A +27 -0.0489576A +28 0.10286553C +29 -0.3290660N +30 0.09026178C +31 0.04755856C +32 -0.2953502NA +33 -0.0129018C +34 0.04755856C +35 0.09026178C +36 -0.2689299OA +37 -0.0377099C +38 0.06391958H +39 0.06309434H +40 0.08471116H +41 0.08397858H +42 0.06621603H +43 0.08421224H +44 0.16969111HD +45 0.06270408H +46 0.06448249H +47 0.06669492H +48 0.16979953HD +49 0.06311851H +50 0.06280924H +51 0.06280924H +52 0.06311851H +53 0.09787885H +54 0.09787885H +55 0.34798418HD +56 0.09375517H +57 0.09375517H +58 0.04896616H +59 0.04896616H +60 0.03941398H +61 0.03941398H +62 0.03941398H +63 0.04896616H +64 0.04896616H +65 0.09375517H +66 0.09375517H +67 0.02804207H +68 0.02804207H +69 0.02804207H + + +$$$$ diff --git a/unidock_tools/tests/inputs/1iep_protein.pdb b/unidock_tools/tests/inputs/1iep_protein.pdb new file mode 100644 index 00000000..9ac63167 --- /dev/null +++ b/unidock_tools/tests/inputs/1iep_protein.pdb @@ -0,0 +1,4686 @@ +ATOM 1 N GLY A 223 14.688 46.714 -3.990 1.00 0.00 N +ATOM 2 CA GLY A 223 14.986 45.533 -4.830 1.00 0.00 C +ATOM 3 C GLY A 223 16.117 44.795 -4.164 1.00 0.00 C +ATOM 4 O GLY A 223 16.817 45.456 -3.419 1.00 0.00 O +ATOM 5 H GLY A 223 13.902 47.235 -4.345 1.00 0.00 H +ATOM 6 H2 GLY A 223 14.500 46.406 -3.044 1.00 0.00 H +ATOM 7 HA2 GLY A 223 14.119 44.877 -4.888 1.00 0.00 H +ATOM 8 HA3 GLY A 223 15.312 45.838 -5.823 1.00 0.00 H +ATOM 9 H3 GLY A 223 15.514 47.300 -3.942 1.00 0.00 H +ATOM 10 N ALA A 224 16.251 43.489 -4.371 1.00 0.00 N +ATOM 11 CA ALA A 224 17.210 42.662 -3.639 1.00 0.00 C +ATOM 12 C ALA A 224 18.374 42.176 -4.520 1.00 0.00 C +ATOM 13 O ALA A 224 18.333 42.332 -5.742 1.00 0.00 O +ATOM 14 CB ALA A 224 16.432 41.506 -3.008 1.00 0.00 C +ATOM 15 H ALA A 224 15.718 43.015 -5.081 1.00 0.00 H +ATOM 16 HA ALA A 224 17.652 43.238 -2.826 1.00 0.00 H +ATOM 17 HB1 ALA A 224 17.089 40.958 -2.333 1.00 0.00 H +ATOM 18 HB2 ALA A 224 15.598 41.889 -2.421 1.00 0.00 H +ATOM 19 HB3 ALA A 224 16.062 40.836 -3.784 1.00 0.00 H +ATOM 20 N MET A 225 19.383 41.582 -3.877 1.00 72.26 N +ATOM 21 CA MET A 225 20.525 40.910 -4.513 1.00 70.80 C +ATOM 22 C MET A 225 20.101 39.623 -5.258 1.00 69.53 C +ATOM 23 O MET A 225 18.920 39.391 -5.504 1.00 68.86 O +ATOM 24 CB MET A 225 21.580 40.614 -3.426 1.00 71.61 C +ATOM 25 CG MET A 225 22.130 41.876 -2.752 1.00 0.00 C +ATOM 26 SD MET A 225 22.967 43.046 -3.856 1.00 0.00 S +ATOM 27 CE MET A 225 24.425 42.104 -4.379 1.00 0.00 C +ATOM 28 H MET A 225 19.323 41.540 -2.870 1.00 0.00 H +ATOM 29 HA MET A 225 20.963 41.583 -5.251 1.00 0.00 H +ATOM 30 HB2 MET A 225 21.132 39.975 -2.663 1.00 0.00 H +ATOM 31 HB3 MET A 225 22.423 40.076 -3.857 1.00 0.00 H +ATOM 32 HG2 MET A 225 21.310 42.402 -2.263 1.00 0.00 H +ATOM 33 HG3 MET A 225 22.833 41.575 -1.976 1.00 0.00 H +ATOM 34 HE1 MET A 225 25.061 42.746 -4.991 1.00 0.00 H +ATOM 35 HE2 MET A 225 24.984 41.777 -3.503 1.00 0.00 H +ATOM 36 HE3 MET A 225 24.122 41.241 -4.971 1.00 0.00 H +ATOM 37 N ASP A 226 21.057 38.763 -5.618 1.00 67.35 N +ATOM 38 CA ASP A 226 20.809 37.505 -6.331 1.00 64.67 C +ATOM 39 C ASP A 226 20.077 36.456 -5.460 1.00 60.64 C +ATOM 40 O ASP A 226 20.667 35.972 -4.492 1.00 61.28 O +ATOM 41 CB ASP A 226 22.149 36.987 -6.864 1.00 68.19 C +ATOM 42 CG ASP A 226 22.027 35.758 -7.771 1.00 72.67 C +ATOM 43 OD1 ASP A 226 21.172 34.877 -7.501 1.00 73.52 O +ATOM 44 OD2 ASP A 226 22.797 35.716 -8.747 1.00 72.20 O +ATOM 45 H ASP A 226 22.017 38.994 -5.428 1.00 0.00 H +ATOM 46 HA ASP A 226 20.209 37.734 -7.205 1.00 0.00 H +ATOM 47 HB2 ASP A 226 22.621 37.792 -7.432 1.00 0.00 H +ATOM 48 HB3 ASP A 226 22.799 36.758 -6.025 1.00 0.00 H +ATOM 49 N PRO A 227 18.828 36.061 -5.792 1.00 58.29 N +ATOM 50 CA PRO A 227 18.040 35.109 -4.998 1.00 56.77 C +ATOM 51 C PRO A 227 18.637 33.701 -4.884 1.00 58.61 C +ATOM 52 O PRO A 227 18.282 32.964 -3.966 1.00 57.58 O +ATOM 53 CB PRO A 227 16.669 35.049 -5.683 1.00 55.32 C +ATOM 54 CG PRO A 227 16.572 36.377 -6.424 1.00 57.16 C +ATOM 55 CD PRO A 227 18.009 36.594 -6.871 1.00 56.73 C +ATOM 56 HA PRO A 227 17.916 35.508 -3.994 1.00 0.00 H +ATOM 57 HB2 PRO A 227 15.864 34.940 -4.955 1.00 0.00 H +ATOM 58 HB3 PRO A 227 16.641 34.232 -6.406 1.00 0.00 H +ATOM 59 HG2 PRO A 227 16.278 37.169 -5.734 1.00 0.00 H +ATOM 60 HG3 PRO A 227 15.889 36.325 -7.272 1.00 0.00 H +ATOM 61 HD2 PRO A 227 18.168 37.656 -7.041 1.00 0.00 H +ATOM 62 HD3 PRO A 227 18.208 36.035 -7.787 1.00 0.00 H +ATOM 63 N SER A 228 19.496 33.310 -5.829 1.00 59.84 N +ATOM 64 CA SER A 228 20.190 32.018 -5.832 1.00 62.95 C +ATOM 65 C SER A 228 21.522 32.063 -5.076 1.00 65.13 C +ATOM 66 O SER A 228 22.101 31.015 -4.784 1.00 66.16 O +ATOM 67 CB SER A 228 20.399 31.564 -7.281 1.00 62.28 C +ATOM 68 OG SER A 228 21.380 32.315 -7.971 1.00 62.06 O +ATOM 69 H SER A 228 19.814 34.003 -6.506 1.00 0.00 H +ATOM 70 HA SER A 228 19.563 31.278 -5.334 1.00 0.00 H +ATOM 71 HB2 SER A 228 20.712 30.518 -7.275 1.00 0.00 H +ATOM 72 HB3 SER A 228 19.454 31.645 -7.820 1.00 0.00 H +ATOM 73 HG SER A 228 21.255 33.290 -7.851 1.00 0.00 H +ATOM 74 N SER A 229 22.010 33.265 -4.745 1.00 64.53 N +ATOM 75 CA SER A 229 23.268 33.454 -4.026 1.00 65.76 C +ATOM 76 C SER A 229 23.195 32.889 -2.603 1.00 66.52 C +ATOM 77 O SER A 229 22.218 33.141 -1.892 1.00 64.82 O +ATOM 78 CB SER A 229 23.658 34.931 -3.975 1.00 66.77 C +ATOM 79 OG SER A 229 24.835 35.135 -3.206 1.00 65.78 O +ATOM 80 H SER A 229 21.457 34.083 -4.973 1.00 0.00 H +ATOM 81 HA SER A 229 24.034 32.942 -4.600 1.00 0.00 H +ATOM 82 HB2 SER A 229 23.840 35.267 -4.994 1.00 0.00 H +ATOM 83 HB3 SER A 229 22.849 35.514 -3.533 1.00 0.00 H +ATOM 84 HG SER A 229 25.215 35.970 -3.495 1.00 0.00 H +ATOM 85 N PRO A 230 24.257 32.214 -2.119 1.00 66.91 N +ATOM 86 CA PRO A 230 24.338 31.745 -0.734 1.00 67.68 C +ATOM 87 C PRO A 230 24.202 32.861 0.312 1.00 67.83 C +ATOM 88 O PRO A 230 23.795 32.598 1.440 1.00 68.00 O +ATOM 89 CB PRO A 230 25.708 31.068 -0.620 1.00 67.73 C +ATOM 90 CG PRO A 230 26.022 30.636 -2.049 1.00 67.84 C +ATOM 91 CD PRO A 230 25.419 31.766 -2.873 1.00 66.34 C +ATOM 92 HA PRO A 230 23.551 31.010 -0.565 1.00 0.00 H +ATOM 93 HB2 PRO A 230 25.677 30.217 0.061 1.00 0.00 H +ATOM 94 HB3 PRO A 230 26.460 31.787 -0.291 1.00 0.00 H +ATOM 95 HG2 PRO A 230 25.507 29.701 -2.273 1.00 0.00 H +ATOM 96 HG3 PRO A 230 27.094 30.537 -2.217 1.00 0.00 H +ATOM 97 HD2 PRO A 230 25.142 31.382 -3.854 1.00 0.00 H +ATOM 98 HD3 PRO A 230 26.134 32.583 -2.966 1.00 0.00 H +ATOM 99 N ASN A 231 24.530 34.103 -0.064 1.00 66.49 N +ATOM 100 CA ASN A 231 24.487 35.276 0.811 1.00 66.05 C +ATOM 101 C ASN A 231 23.289 36.195 0.511 1.00 61.13 C +ATOM 102 O ASN A 231 23.397 37.415 0.685 1.00 58.71 O +ATOM 103 CB ASN A 231 25.834 36.021 0.739 1.00 70.48 C +ATOM 104 CG ASN A 231 27.030 35.184 1.148 1.00 74.28 C +ATOM 105 OD1 ASN A 231 26.953 34.223 1.887 1.00 78.33 O +ATOM 106 ND2 ASN A 231 28.206 35.541 0.687 1.00 74.69 N +ATOM 107 H ASN A 231 24.782 34.243 -1.033 1.00 0.00 H +ATOM 108 HA ASN A 231 24.352 34.936 1.840 1.00 0.00 H +ATOM 109 HB2 ASN A 231 25.982 36.375 -0.281 1.00 0.00 H +ATOM 110 HB3 ASN A 231 25.807 36.882 1.403 1.00 0.00 H +ATOM 111 HD21 ASN A 231 28.309 36.331 0.082 1.00 0.00 H +ATOM 112 HD22 ASN A 231 28.977 34.975 0.993 1.00 0.00 H +ATOM 113 N TYR A 232 22.181 35.646 -0.002 1.00 55.17 N +ATOM 114 CA TYR A 232 20.979 36.429 -0.274 1.00 50.20 C +ATOM 115 C TYR A 232 20.347 36.963 1.016 1.00 48.25 C +ATOM 116 O TYR A 232 19.985 36.209 1.919 1.00 52.46 O +ATOM 117 CB TYR A 232 19.945 35.624 -1.065 1.00 46.52 C +ATOM 118 CG TYR A 232 18.696 36.440 -1.361 1.00 43.11 C +ATOM 119 CD1 TYR A 232 18.723 37.419 -2.371 1.00 40.63 C +ATOM 120 CD2 TYR A 232 17.531 36.268 -0.589 1.00 41.66 C +ATOM 121 CE1 TYR A 232 17.578 38.183 -2.652 1.00 42.95 C +ATOM 122 CE2 TYR A 232 16.386 37.045 -0.852 1.00 37.96 C +ATOM 123 CZ TYR A 232 16.407 38.000 -1.892 1.00 39.57 C +ATOM 124 OH TYR A 232 15.289 38.724 -2.162 1.00 40.75 O +ATOM 125 H TYR A 232 22.150 34.648 -0.175 1.00 0.00 H +ATOM 126 HA TYR A 232 21.264 37.282 -0.891 1.00 0.00 H +ATOM 127 HB2 TYR A 232 20.389 35.296 -2.004 1.00 0.00 H +ATOM 128 HB3 TYR A 232 19.672 34.731 -0.501 1.00 0.00 H +ATOM 129 HD1 TYR A 232 19.623 37.571 -2.947 1.00 0.00 H +ATOM 130 HD2 TYR A 232 17.528 35.535 0.207 1.00 0.00 H +ATOM 131 HE1 TYR A 232 17.587 38.903 -3.455 1.00 0.00 H +ATOM 132 HE2 TYR A 232 15.496 36.896 -0.266 1.00 0.00 H +ATOM 133 HH TYR A 232 14.530 38.363 -1.709 1.00 0.00 H +ATOM 134 N ASP A 233 20.144 38.274 1.061 1.00 47.94 N +ATOM 135 CA ASP A 233 19.374 38.947 2.095 1.00 46.79 C +ATOM 136 C ASP A 233 18.312 39.811 1.412 1.00 43.90 C +ATOM 137 O ASP A 233 18.622 40.698 0.617 1.00 40.31 O +ATOM 138 CB ASP A 233 20.314 39.731 3.018 1.00 45.63 C +ATOM 139 CG ASP A 233 19.590 40.402 4.191 1.00 51.78 C +ATOM 140 OD1 ASP A 233 18.351 40.581 4.131 1.00 51.54 O +ATOM 141 OD2 ASP A 233 20.262 40.722 5.193 1.00 53.30 O +ATOM 142 H ASP A 233 20.453 38.840 0.287 1.00 0.00 H +ATOM 143 HA ASP A 233 18.864 38.206 2.712 1.00 0.00 H +ATOM 144 HB2 ASP A 233 21.062 39.044 3.418 1.00 0.00 H +ATOM 145 HB3 ASP A 233 20.836 40.480 2.429 1.00 0.00 H +ATOM 146 N LYS A 234 17.040 39.536 1.718 1.00 43.11 N +ATOM 147 CA LYS A 234 15.888 40.266 1.168 1.00 42.42 C +ATOM 148 C LYS A 234 15.874 41.757 1.532 1.00 41.40 C +ATOM 149 O LYS A 234 15.172 42.519 0.872 1.00 39.09 O +ATOM 150 CB LYS A 234 14.587 39.582 1.616 1.00 44.79 C +ATOM 151 CG LYS A 234 14.370 39.654 3.137 1.00 47.10 C +ATOM 152 CD LYS A 234 13.083 38.942 3.558 1.00 49.82 C +ATOM 153 CE LYS A 234 12.967 39.041 5.082 1.00 51.10 C +ATOM 154 NZ LYS A 234 11.769 38.339 5.598 1.00 49.81 N +ATOM 155 H LYS A 234 16.890 38.841 2.431 1.00 0.00 H +ATOM 156 HA LYS A 234 15.957 40.236 0.079 1.00 0.00 H +ATOM 157 HB2 LYS A 234 13.747 40.062 1.112 1.00 0.00 H +ATOM 158 HB3 LYS A 234 14.617 38.537 1.306 1.00 0.00 H +ATOM 159 HG2 LYS A 234 15.214 39.189 3.648 1.00 0.00 H +ATOM 160 HG3 LYS A 234 14.307 40.697 3.449 1.00 0.00 H +ATOM 161 HD2 LYS A 234 12.228 39.428 3.084 1.00 0.00 H +ATOM 162 HD3 LYS A 234 13.131 37.896 3.251 1.00 0.00 H +ATOM 163 HE2 LYS A 234 13.873 38.615 5.525 1.00 0.00 H +ATOM 164 HE3 LYS A 234 12.937 40.101 5.359 1.00 0.00 H +ATOM 165 HZ1 LYS A 234 11.746 38.414 6.609 1.00 0.00 H +ATOM 166 HZ2 LYS A 234 10.929 38.753 5.219 1.00 0.00 H +ATOM 167 HZ3 LYS A 234 11.807 37.358 5.355 1.00 0.00 H +ATOM 168 N TRP A 235 16.567 42.145 2.603 1.00 41.10 N +ATOM 169 CA TRP A 235 16.630 43.519 3.095 1.00 40.69 C +ATOM 170 C TRP A 235 17.719 44.355 2.427 1.00 42.11 C +ATOM 171 O TRP A 235 17.584 45.577 2.411 1.00 37.17 O +ATOM 172 CB TRP A 235 16.863 43.495 4.607 1.00 37.95 C +ATOM 173 CG TRP A 235 15.793 42.828 5.410 1.00 34.37 C +ATOM 174 CD1 TRP A 235 15.890 41.630 6.030 1.00 35.72 C +ATOM 175 CD2 TRP A 235 14.464 43.335 5.718 1.00 36.45 C +ATOM 176 NE1 TRP A 235 14.752 41.405 6.782 1.00 38.24 N +ATOM 177 CE2 TRP A 235 13.830 42.419 6.610 1.00 36.83 C +ATOM 178 CE3 TRP A 235 13.746 44.496 5.362 1.00 36.90 C +ATOM 179 CZ2 TRP A 235 12.560 42.659 7.152 1.00 41.62 C +ATOM 180 CZ3 TRP A 235 12.465 44.740 5.887 1.00 40.27 C +ATOM 181 CH2 TRP A 235 11.878 43.834 6.788 1.00 39.51 C +ATOM 182 H TRP A 235 17.131 41.454 3.094 1.00 0.00 H +ATOM 183 HA TRP A 235 15.681 44.020 2.896 1.00 0.00 H +ATOM 184 HB2 TRP A 235 17.821 43.018 4.815 1.00 0.00 H +ATOM 185 HB3 TRP A 235 16.937 44.526 4.955 1.00 0.00 H +ATOM 186 HD1 TRP A 235 16.780 41.006 6.007 1.00 0.00 H +ATOM 187 HE1 TRP A 235 14.714 40.712 7.520 1.00 0.00 H +ATOM 188 HE3 TRP A 235 14.196 45.218 4.696 1.00 0.00 H +ATOM 189 HZ2 TRP A 235 12.142 41.984 7.884 1.00 0.00 H +ATOM 190 HZ3 TRP A 235 11.946 45.654 5.627 1.00 0.00 H +ATOM 191 HH2 TRP A 235 10.921 44.069 7.229 1.00 0.00 H +ATOM 192 N GLU A 236 18.778 43.732 1.896 1.00 42.48 N +ATOM 193 CA GLU A 236 19.808 44.449 1.136 1.00 43.64 C +ATOM 194 C GLU A 236 19.163 45.094 -0.092 1.00 46.41 C +ATOM 195 O GLU A 236 18.461 44.428 -0.858 1.00 48.57 O +ATOM 196 CB GLU A 236 20.956 43.523 0.702 1.00 43.17 C +ATOM 197 CG GLU A 236 21.828 43.013 1.861 1.00 45.14 C +ATOM 198 CD GLU A 236 22.819 44.031 2.461 1.00 49.61 C +ATOM 199 OE1 GLU A 236 22.952 45.169 1.957 1.00 47.60 O +ATOM 200 OE2 GLU A 236 23.485 43.678 3.461 1.00 51.07 O +ATOM 201 H GLU A 236 18.793 42.722 1.873 1.00 0.00 H +ATOM 202 HA GLU A 236 20.232 45.237 1.756 1.00 0.00 H +ATOM 203 HB2 GLU A 236 20.528 42.661 0.187 1.00 0.00 H +ATOM 204 HB3 GLU A 236 21.593 44.042 -0.014 1.00 0.00 H +ATOM 205 HG2 GLU A 236 21.178 42.654 2.658 1.00 0.00 H +ATOM 206 HG3 GLU A 236 22.400 42.159 1.491 1.00 0.00 H +ATOM 207 N MET A 237 19.388 46.393 -0.275 1.00 47.75 N +ATOM 208 CA MET A 237 18.775 47.162 -1.346 1.00 52.18 C +ATOM 209 C MET A 237 19.761 48.056 -2.084 1.00 54.03 C +ATOM 210 O MET A 237 20.850 48.370 -1.616 1.00 53.01 O +ATOM 211 CB MET A 237 17.546 47.928 -0.831 1.00 54.76 C +ATOM 212 CG MET A 237 17.869 49.040 0.172 1.00 62.51 C +ATOM 213 SD MET A 237 16.443 50.087 0.573 1.00 74.54 S +ATOM 214 CE MET A 237 16.388 51.116 -0.914 1.00 74.99 C +ATOM 215 H MET A 237 19.963 46.887 0.404 1.00 0.00 H +ATOM 216 HA MET A 237 18.431 46.455 -2.090 1.00 0.00 H +ATOM 217 HB2 MET A 237 17.036 48.367 -1.687 1.00 0.00 H +ATOM 218 HB3 MET A 237 16.858 47.222 -0.362 1.00 0.00 H +ATOM 219 HG2 MET A 237 18.222 48.581 1.095 1.00 0.00 H +ATOM 220 HG3 MET A 237 18.667 49.674 -0.216 1.00 0.00 H +ATOM 221 HE1 MET A 237 15.663 51.917 -0.769 1.00 0.00 H +ATOM 222 HE2 MET A 237 17.374 51.549 -1.093 1.00 0.00 H +ATOM 223 HE3 MET A 237 16.105 50.511 -1.773 1.00 0.00 H +ATOM 224 N GLU A 238 19.346 48.475 -3.275 1.00 56.90 N +ATOM 225 CA GLU A 238 20.155 49.323 -4.133 1.00 61.36 C +ATOM 226 C GLU A 238 20.291 50.734 -3.541 1.00 62.92 C +ATOM 227 O GLU A 238 19.318 51.490 -3.465 1.00 61.45 O +ATOM 228 CB GLU A 238 19.539 49.324 -5.540 1.00 66.85 C +ATOM 229 CG GLU A 238 20.309 50.178 -6.549 1.00 75.99 C +ATOM 230 CD GLU A 238 21.813 49.905 -6.497 1.00 80.91 C +ATOM 231 OE1 GLU A 238 22.181 48.727 -6.680 1.00 83.02 O +ATOM 232 OE2 GLU A 238 22.545 50.882 -6.201 1.00 81.87 O +ATOM 233 H GLU A 238 18.467 48.145 -3.622 1.00 0.00 H +ATOM 234 HA GLU A 238 21.152 48.878 -4.199 1.00 0.00 H +ATOM 235 HB2 GLU A 238 19.509 48.298 -5.907 1.00 0.00 H +ATOM 236 HB3 GLU A 238 18.512 49.678 -5.483 1.00 0.00 H +ATOM 237 HG2 GLU A 238 19.927 49.978 -7.552 1.00 0.00 H +ATOM 238 HG3 GLU A 238 20.110 51.225 -6.320 1.00 0.00 H +ATOM 239 N ARG A 239 21.520 51.107 -3.172 1.00 62.34 N +ATOM 240 CA ARG A 239 21.893 52.449 -2.695 1.00 65.10 C +ATOM 241 C ARG A 239 21.407 53.551 -3.637 1.00 64.58 C +ATOM 242 O ARG A 239 20.967 54.606 -3.185 1.00 65.28 O +ATOM 243 CB ARG A 239 23.423 52.460 -2.588 1.00 66.01 C +ATOM 244 CG ARG A 239 24.027 53.806 -2.165 1.00 70.00 C +ATOM 245 CD ARG A 239 25.560 53.786 -2.271 1.00 69.64 C +ATOM 246 NE ARG A 239 26.164 52.623 -1.600 1.00 67.44 N +ATOM 247 CZ ARG A 239 26.142 52.372 -0.308 1.00 65.26 C +ATOM 248 NH1 ARG A 239 25.580 53.177 0.543 1.00 65.80 N +ATOM 249 NH2 ARG A 239 26.690 51.293 0.142 1.00 60.60 N +ATOM 250 H ARG A 239 22.255 50.418 -3.284 1.00 0.00 H +ATOM 251 HA ARG A 239 21.443 52.636 -1.719 1.00 0.00 H +ATOM 252 HB2 ARG A 239 23.713 51.692 -1.870 1.00 0.00 H +ATOM 253 HB3 ARG A 239 23.842 52.185 -3.558 1.00 0.00 H +ATOM 254 HG2 ARG A 239 23.666 54.606 -2.809 1.00 0.00 H +ATOM 255 HG3 ARG A 239 23.718 54.028 -1.147 1.00 0.00 H +ATOM 256 HD2 ARG A 239 25.833 53.761 -3.327 1.00 0.00 H +ATOM 257 HD3 ARG A 239 25.958 54.708 -1.845 1.00 0.00 H +ATOM 258 HE ARG A 239 26.633 51.941 -2.177 1.00 0.00 H +ATOM 259 HH11 ARG A 239 25.138 54.021 0.243 1.00 0.00 H +ATOM 260 HH12 ARG A 239 25.712 52.986 1.532 1.00 0.00 H +ATOM 261 HH21 ARG A 239 27.212 50.677 -0.459 1.00 0.00 H +ATOM 262 HH22 ARG A 239 26.813 51.151 1.138 1.00 0.00 H +ATOM 263 N THR A 240 21.456 53.294 -4.942 1.00 66.16 N +ATOM 264 CA THR A 240 21.043 54.227 -6.000 1.00 67.57 C +ATOM 265 C THR A 240 19.532 54.505 -6.019 1.00 68.41 C +ATOM 266 O THR A 240 19.105 55.557 -6.517 1.00 66.88 O +ATOM 267 CB THR A 240 21.498 53.680 -7.364 1.00 68.91 C +ATOM 268 OG1 THR A 240 22.871 53.378 -7.318 1.00 70.67 O +ATOM 269 CG2 THR A 240 21.305 54.670 -8.511 1.00 68.90 C +ATOM 270 H THR A 240 21.871 52.408 -5.228 1.00 0.00 H +ATOM 271 HA THR A 240 21.549 55.177 -5.830 1.00 0.00 H +ATOM 272 HB THR A 240 20.947 52.771 -7.602 1.00 0.00 H +ATOM 273 HG1 THR A 240 22.949 52.471 -6.947 1.00 0.00 H +ATOM 274 HG21 THR A 240 21.785 54.271 -9.405 1.00 0.00 H +ATOM 275 HG22 THR A 240 20.244 54.803 -8.716 1.00 0.00 H +ATOM 276 HG23 THR A 240 21.770 55.622 -8.258 1.00 0.00 H +ATOM 277 N ASP A 241 18.700 53.611 -5.464 1.00 69.49 N +ATOM 278 CA ASP A 241 17.245 53.803 -5.384 1.00 70.98 C +ATOM 279 C ASP A 241 16.853 54.984 -4.475 1.00 69.74 C +ATOM 280 O ASP A 241 15.732 55.490 -4.594 1.00 67.19 O +ATOM 281 CB ASP A 241 16.508 52.549 -4.864 1.00 73.87 C +ATOM 282 CG ASP A 241 16.315 51.357 -5.810 1.00 76.31 C +ATOM 283 OD1 ASP A 241 16.887 51.314 -6.913 1.00 77.15 O +ATOM 284 OD2 ASP A 241 15.447 50.501 -5.476 1.00 78.66 O +ATOM 285 H ASP A 241 19.091 52.776 -5.034 1.00 0.00 H +ATOM 286 HA ASP A 241 16.871 54.025 -6.383 1.00 0.00 H +ATOM 287 HB2 ASP A 241 16.959 52.215 -3.932 1.00 0.00 H +ATOM 288 HB3 ASP A 241 15.497 52.863 -4.623 1.00 0.00 H +ATOM 289 N ILE A 242 17.732 55.416 -3.562 1.00 68.06 N +ATOM 290 CA ILE A 242 17.436 56.458 -2.573 1.00 66.29 C +ATOM 291 C ILE A 242 18.110 57.780 -2.946 1.00 66.55 C +ATOM 292 O ILE A 242 19.319 57.862 -3.147 1.00 66.04 O +ATOM 293 CB ILE A 242 17.816 56.017 -1.145 1.00 64.69 C +ATOM 294 CG1 ILE A 242 17.098 54.710 -0.743 1.00 64.66 C +ATOM 295 CG2 ILE A 242 17.445 57.134 -0.147 1.00 63.57 C +ATOM 296 CD1 ILE A 242 17.834 54.001 0.392 1.00 64.35 C +ATOM 297 H ILE A 242 18.651 54.985 -3.527 1.00 0.00 H +ATOM 298 HA ILE A 242 16.361 56.628 -2.565 1.00 0.00 H +ATOM 299 HB ILE A 242 18.896 55.856 -1.114 1.00 0.00 H +ATOM 300 HG12 ILE A 242 16.073 54.931 -0.439 1.00 0.00 H +ATOM 301 HG13 ILE A 242 17.058 54.013 -1.578 1.00 0.00 H +ATOM 302 HG21 ILE A 242 17.619 56.802 0.871 1.00 0.00 H +ATOM 303 HG22 ILE A 242 18.070 58.014 -0.304 1.00 0.00 H +ATOM 304 HG23 ILE A 242 16.393 57.401 -0.248 1.00 0.00 H +ATOM 305 HD11 ILE A 242 17.240 53.155 0.726 1.00 0.00 H +ATOM 306 HD12 ILE A 242 18.802 53.641 0.041 1.00 0.00 H +ATOM 307 HD13 ILE A 242 17.995 54.680 1.225 1.00 0.00 H +ATOM 308 N THR A 243 17.323 58.851 -3.007 1.00 67.08 N +ATOM 309 CA THR A 243 17.829 60.224 -3.099 1.00 69.10 C +ATOM 310 C THR A 243 18.146 60.732 -1.695 1.00 67.42 C +ATOM 311 O THR A 243 17.224 61.090 -0.966 1.00 65.86 O +ATOM 312 CB THR A 243 16.788 61.143 -3.750 1.00 71.41 C +ATOM 313 OG1 THR A 243 16.360 60.636 -4.995 1.00 74.68 O +ATOM 314 CG2 THR A 243 17.311 62.554 -4.000 1.00 70.63 C +ATOM 315 H THR A 243 16.326 58.716 -2.874 1.00 0.00 H +ATOM 316 HA THR A 243 18.738 60.247 -3.701 1.00 0.00 H +ATOM 317 HB THR A 243 15.924 61.208 -3.097 1.00 0.00 H +ATOM 318 HG1 THR A 243 15.500 61.031 -5.162 1.00 0.00 H +ATOM 319 HG21 THR A 243 16.545 63.152 -4.491 1.00 0.00 H +ATOM 320 HG22 THR A 243 17.568 63.031 -3.054 1.00 0.00 H +ATOM 321 HG23 THR A 243 18.199 62.516 -4.630 1.00 0.00 H +ATOM 322 N MET A 244 19.420 60.757 -1.308 1.00 65.51 N +ATOM 323 CA MET A 244 19.859 61.341 -0.033 1.00 64.75 C +ATOM 324 C MET A 244 19.674 62.865 -0.021 1.00 67.28 C +ATOM 325 O MET A 244 19.892 63.524 -1.040 1.00 69.88 O +ATOM 326 CB MET A 244 21.330 60.985 0.239 1.00 63.74 C +ATOM 327 CG MET A 244 21.541 59.475 0.399 1.00 61.24 C +ATOM 328 SD MET A 244 20.728 58.748 1.848 1.00 60.02 S +ATOM 329 CE MET A 244 21.890 59.236 3.153 1.00 55.60 C +ATOM 330 H MET A 244 20.126 60.393 -1.928 1.00 0.00 H +ATOM 331 HA MET A 244 19.251 60.930 0.775 1.00 0.00 H +ATOM 332 HB2 MET A 244 21.945 61.344 -0.587 1.00 0.00 H +ATOM 333 HB3 MET A 244 21.660 61.487 1.150 1.00 0.00 H +ATOM 334 HG2 MET A 244 21.171 58.965 -0.491 1.00 0.00 H +ATOM 335 HG3 MET A 244 22.610 59.279 0.467 1.00 0.00 H +ATOM 336 HE1 MET A 244 21.557 58.827 4.107 1.00 0.00 H +ATOM 337 HE2 MET A 244 22.882 58.844 2.929 1.00 0.00 H +ATOM 338 HE3 MET A 244 21.937 60.323 3.226 1.00 0.00 H +ATOM 339 N LYS A 245 19.292 63.429 1.129 1.00 67.03 N +ATOM 340 CA LYS A 245 19.119 64.875 1.343 1.00 66.74 C +ATOM 341 C LYS A 245 19.907 65.362 2.569 1.00 67.96 C +ATOM 342 O LYS A 245 21.011 64.898 2.827 1.00 70.43 O +ATOM 343 CB LYS A 245 17.621 65.200 1.454 1.00 66.80 C +ATOM 344 CG LYS A 245 16.752 64.908 0.227 1.00 68.53 C +ATOM 345 CD LYS A 245 15.325 65.192 0.702 1.00 69.73 C +ATOM 346 CE LYS A 245 14.263 65.338 -0.379 1.00 72.27 C +ATOM 347 NZ LYS A 245 12.973 65.575 0.316 1.00 71.73 N +ATOM 348 H LYS A 245 19.036 62.816 1.899 1.00 0.00 H +ATOM 349 HA LYS A 245 19.528 65.417 0.491 1.00 0.00 H +ATOM 350 HB2 LYS A 245 17.221 64.673 2.319 1.00 0.00 H +ATOM 351 HB3 LYS A 245 17.514 66.270 1.635 1.00 0.00 H +ATOM 352 HG2 LYS A 245 17.028 65.577 -0.589 1.00 0.00 H +ATOM 353 HG3 LYS A 245 16.841 63.867 -0.085 1.00 0.00 H +ATOM 354 HD2 LYS A 245 15.037 64.375 1.369 1.00 0.00 H +ATOM 355 HD3 LYS A 245 15.314 66.113 1.291 1.00 0.00 H +ATOM 356 HE2 LYS A 245 14.514 66.181 -1.028 1.00 0.00 H +ATOM 357 HE3 LYS A 245 14.227 64.424 -0.972 1.00 0.00 H +ATOM 358 HZ1 LYS A 245 12.151 65.510 -0.261 1.00 0.00 H +ATOM 359 HZ2 LYS A 245 12.891 64.949 1.125 1.00 0.00 H +ATOM 360 HZ3 LYS A 245 12.993 66.447 0.836 1.00 0.00 H +ATOM 361 N HIS A 246 19.369 66.345 3.291 1.00 67.70 N +ATOM 362 CA HIS A 246 19.943 66.917 4.502 1.00 68.02 C +ATOM 363 C HIS A 246 19.854 65.959 5.698 1.00 65.33 C +ATOM 364 O HIS A 246 19.069 65.009 5.714 1.00 63.74 O +ATOM 365 CB HIS A 246 19.219 68.238 4.811 1.00 71.81 C +ATOM 366 CG HIS A 246 17.726 68.089 4.978 1.00 75.53 C +ATOM 367 ND1 HIS A 246 17.071 67.440 6.004 1.00 77.95 N +ATOM 368 CD2 HIS A 246 16.773 68.470 4.074 1.00 78.35 C +ATOM 369 CE1 HIS A 246 15.758 67.417 5.712 1.00 78.87 C +ATOM 370 NE2 HIS A 246 15.537 68.041 4.546 1.00 79.65 N +ATOM 371 H HIS A 246 18.426 66.617 3.068 1.00 0.00 H +ATOM 372 HA HIS A 246 20.997 67.131 4.318 1.00 0.00 H +ATOM 373 HB2 HIS A 246 19.628 68.671 5.723 1.00 0.00 H +ATOM 374 HB3 HIS A 246 19.412 68.942 4.001 1.00 0.00 H +ATOM 375 HD1 HIS A 246 17.491 67.081 6.855 1.00 0.00 H +ATOM 376 HD2 HIS A 246 16.947 68.983 3.140 1.00 0.00 H +ATOM 377 HE1 HIS A 246 14.980 66.969 6.321 1.00 0.00 H +ATOM 378 N LYS A 247 20.624 66.268 6.744 1.00 61.87 N +ATOM 379 CA LYS A 247 20.522 65.602 8.047 1.00 61.27 C +ATOM 380 C LYS A 247 19.141 65.833 8.659 1.00 60.24 C +ATOM 381 O LYS A 247 18.561 66.912 8.516 1.00 59.45 O +ATOM 382 CB LYS A 247 21.634 66.070 8.998 1.00 60.33 C +ATOM 383 CG LYS A 247 23.009 65.855 8.355 1.00 62.87 C +ATOM 384 CD LYS A 247 24.203 66.019 9.294 1.00 65.68 C +ATOM 385 CE LYS A 247 24.250 64.853 10.284 1.00 63.92 C +ATOM 386 NZ LYS A 247 25.565 64.763 10.951 1.00 66.62 N +ATOM 387 H LYS A 247 21.229 67.069 6.668 1.00 0.00 H +ATOM 388 HA LYS A 247 20.639 64.528 7.893 1.00 0.00 H +ATOM 389 HB2 LYS A 247 21.501 67.125 9.241 1.00 0.00 H +ATOM 390 HB3 LYS A 247 21.562 65.488 9.918 1.00 0.00 H +ATOM 391 HG2 LYS A 247 23.029 64.843 7.969 1.00 0.00 H +ATOM 392 HG3 LYS A 247 23.132 66.550 7.523 1.00 0.00 H +ATOM 393 HD2 LYS A 247 25.108 66.000 8.682 1.00 0.00 H +ATOM 394 HD3 LYS A 247 24.146 66.972 9.821 1.00 0.00 H +ATOM 395 HE2 LYS A 247 23.447 64.959 11.019 1.00 0.00 H +ATOM 396 HE3 LYS A 247 24.078 63.923 9.733 1.00 0.00 H +ATOM 397 HZ1 LYS A 247 25.618 63.972 11.587 1.00 0.00 H +ATOM 398 HZ2 LYS A 247 26.290 64.480 10.290 1.00 0.00 H +ATOM 399 HZ3 LYS A 247 25.838 65.603 11.428 1.00 0.00 H +ATOM 400 N LEU A 248 18.614 64.820 9.328 1.00 58.44 N +ATOM 401 CA LEU A 248 17.303 64.837 9.961 1.00 59.05 C +ATOM 402 C LEU A 248 17.348 65.634 11.271 1.00 59.56 C +ATOM 403 O LEU A 248 18.335 65.588 12.009 1.00 57.75 O +ATOM 404 CB LEU A 248 16.839 63.377 10.160 1.00 57.98 C +ATOM 405 CG LEU A 248 15.353 63.124 9.853 1.00 55.91 C +ATOM 406 CD1 LEU A 248 15.007 63.572 8.434 1.00 58.37 C +ATOM 407 CD2 LEU A 248 15.071 61.627 9.963 1.00 56.69 C +ATOM 408 H LEU A 248 19.172 63.980 9.432 1.00 0.00 H +ATOM 409 HA LEU A 248 16.625 65.354 9.284 1.00 0.00 H +ATOM 410 HB2 LEU A 248 17.413 62.728 9.496 1.00 0.00 H +ATOM 411 HB3 LEU A 248 17.059 63.060 11.181 1.00 0.00 H +ATOM 412 HG LEU A 248 14.731 63.662 10.568 1.00 0.00 H +ATOM 413 HD11 LEU A 248 14.148 63.028 8.046 1.00 0.00 H +ATOM 414 HD12 LEU A 248 14.770 64.634 8.412 1.00 0.00 H +ATOM 415 HD13 LEU A 248 15.848 63.368 7.781 1.00 0.00 H +ATOM 416 HD21 LEU A 248 14.003 61.446 9.859 1.00 0.00 H +ATOM 417 HD22 LEU A 248 15.601 61.082 9.181 1.00 0.00 H +ATOM 418 HD23 LEU A 248 15.383 61.262 10.941 1.00 0.00 H +ATOM 419 N GLY A 249 16.278 66.382 11.551 1.00 62.66 N +ATOM 420 CA GLY A 249 16.119 67.136 12.799 1.00 66.14 C +ATOM 421 C GLY A 249 17.282 68.083 13.119 1.00 67.59 C +ATOM 422 O GLY A 249 17.717 68.142 14.268 1.00 68.56 O +ATOM 423 H GLY A 249 15.496 66.362 10.912 1.00 0.00 H +ATOM 424 HA2 GLY A 249 15.208 67.733 12.735 1.00 0.00 H +ATOM 425 HA3 GLY A 249 16.005 66.435 13.626 1.00 0.00 H +ATOM 426 N GLY A 250 17.858 68.752 12.114 1.00 68.57 N +ATOM 427 CA GLY A 250 18.992 69.666 12.309 1.00 70.68 C +ATOM 428 C GLY A 250 20.270 69.003 12.847 1.00 69.94 C +ATOM 429 O GLY A 250 21.174 69.703 13.292 1.00 71.58 O +ATOM 430 H GLY A 250 17.480 68.641 11.185 1.00 0.00 H +ATOM 431 HA2 GLY A 250 19.231 70.135 11.356 1.00 0.00 H +ATOM 432 HA3 GLY A 250 18.701 70.446 13.014 1.00 0.00 H +ATOM 433 N GLY A 251 20.357 67.668 12.817 1.00 69.04 N +ATOM 434 CA GLY A 251 21.483 66.899 13.350 1.00 63.27 C +ATOM 435 C GLY A 251 21.280 66.320 14.754 1.00 61.05 C +ATOM 436 O GLY A 251 22.180 65.633 15.230 1.00 58.23 O +ATOM 437 H GLY A 251 19.564 67.143 12.463 1.00 0.00 H +ATOM 438 HA2 GLY A 251 21.672 66.060 12.680 1.00 0.00 H +ATOM 439 HA3 GLY A 251 22.377 67.523 13.376 1.00 0.00 H +ATOM 440 N GLN A 252 20.119 66.515 15.396 1.00 59.44 N +ATOM 441 CA GLN A 252 19.848 65.977 16.743 1.00 57.04 C +ATOM 442 C GLN A 252 19.973 64.439 16.825 1.00 56.80 C +ATOM 443 O GLN A 252 20.409 63.906 17.841 1.00 56.74 O +ATOM 444 CB GLN A 252 18.468 66.465 17.222 1.00 60.05 C +ATOM 445 CG GLN A 252 17.282 65.812 16.496 1.00 62.36 C +ATOM 446 CD GLN A 252 15.954 66.433 16.900 1.00 64.34 C +ATOM 447 OE1 GLN A 252 15.318 65.989 17.832 1.00 66.78 O +ATOM 448 NE2 GLN A 252 15.495 67.468 16.236 1.00 61.51 N +ATOM 449 H GLN A 252 19.415 67.109 14.970 1.00 0.00 H +ATOM 450 HA GLN A 252 20.595 66.388 17.424 1.00 0.00 H +ATOM 451 HB2 GLN A 252 18.374 66.252 18.288 1.00 0.00 H +ATOM 452 HB3 GLN A 252 18.413 67.547 17.094 1.00 0.00 H +ATOM 453 HG2 GLN A 252 17.407 65.888 15.420 1.00 0.00 H +ATOM 454 HG3 GLN A 252 17.243 64.757 16.759 1.00 0.00 H +ATOM 455 HE21 GLN A 252 16.093 67.954 15.590 1.00 0.00 H +ATOM 456 HE22 GLN A 252 14.646 67.864 16.618 1.00 0.00 H +ATOM 457 N TYR A 253 19.659 63.728 15.735 1.00 53.49 N +ATOM 458 CA TYR A 253 19.780 62.266 15.630 1.00 51.78 C +ATOM 459 C TYR A 253 21.169 61.779 15.171 1.00 51.62 C +ATOM 460 O TYR A 253 21.386 60.579 15.018 1.00 51.47 O +ATOM 461 CB TYR A 253 18.687 61.735 14.692 1.00 48.86 C +ATOM 462 CG TYR A 253 17.280 62.122 15.095 1.00 43.94 C +ATOM 463 CD1 TYR A 253 16.613 63.158 14.412 1.00 40.72 C +ATOM 464 CD2 TYR A 253 16.643 61.452 16.159 1.00 47.98 C +ATOM 465 CE1 TYR A 253 15.306 63.518 14.787 1.00 43.42 C +ATOM 466 CE2 TYR A 253 15.335 61.811 16.536 1.00 46.35 C +ATOM 467 CZ TYR A 253 14.665 62.842 15.844 1.00 42.81 C +ATOM 468 OH TYR A 253 13.390 63.170 16.163 1.00 48.55 O +ATOM 469 H TYR A 253 19.270 64.224 14.951 1.00 0.00 H +ATOM 470 HA TYR A 253 19.608 61.832 16.616 1.00 0.00 H +ATOM 471 HB2 TYR A 253 18.883 62.099 13.683 1.00 0.00 H +ATOM 472 HB3 TYR A 253 18.744 60.646 14.666 1.00 0.00 H +ATOM 473 HD1 TYR A 253 17.100 63.673 13.598 1.00 0.00 H +ATOM 474 HD2 TYR A 253 17.154 60.657 16.685 1.00 0.00 H +ATOM 475 HE1 TYR A 253 14.772 64.304 14.275 1.00 0.00 H +ATOM 476 HE2 TYR A 253 14.846 61.297 17.351 1.00 0.00 H +ATOM 477 HH TYR A 253 13.029 62.548 16.796 1.00 0.00 H +ATOM 478 N GLY A 254 22.124 62.681 14.921 1.00 53.67 N +ATOM 479 CA GLY A 254 23.443 62.331 14.392 1.00 51.94 C +ATOM 480 C GLY A 254 23.442 62.108 12.878 1.00 52.22 C +ATOM 481 O GLY A 254 22.880 62.902 12.125 1.00 51.39 O +ATOM 482 H GLY A 254 21.926 63.660 15.094 1.00 0.00 H +ATOM 483 HA2 GLY A 254 24.148 63.130 14.619 1.00 0.00 H +ATOM 484 HA3 GLY A 254 23.795 61.421 14.877 1.00 0.00 H +ATOM 485 N GLU A 255 24.123 61.054 12.420 1.00 49.22 N +ATOM 486 CA GLU A 255 24.229 60.660 11.003 1.00 49.63 C +ATOM 487 C GLU A 255 22.955 59.977 10.472 1.00 48.16 C +ATOM 488 O GLU A 255 22.995 58.883 9.909 1.00 46.17 O +ATOM 489 CB GLU A 255 25.478 59.781 10.767 1.00 53.08 C +ATOM 490 CG GLU A 255 26.843 60.438 11.004 1.00 61.51 C +ATOM 491 CD GLU A 255 26.919 61.879 10.492 1.00 66.06 C +ATOM 492 OE1 GLU A 255 26.464 62.136 9.357 1.00 66.28 O +ATOM 493 OE2 GLU A 255 27.254 62.781 11.288 1.00 69.86 O +ATOM 494 H GLU A 255 24.521 60.428 13.099 1.00 0.00 H +ATOM 495 HA GLU A 255 24.325 61.565 10.402 1.00 0.00 H +ATOM 496 HB2 GLU A 255 25.411 58.881 11.382 1.00 0.00 H +ATOM 497 HB3 GLU A 255 25.475 59.479 9.721 1.00 0.00 H +ATOM 498 HG2 GLU A 255 27.071 60.408 12.072 1.00 0.00 H +ATOM 499 HG3 GLU A 255 27.588 59.838 10.482 1.00 0.00 H +ATOM 500 N VAL A 256 21.807 60.628 10.654 1.00 43.76 N +ATOM 501 CA VAL A 256 20.525 60.223 10.070 1.00 41.44 C +ATOM 502 C VAL A 256 20.101 61.299 9.081 1.00 42.09 C +ATOM 503 O VAL A 256 20.091 62.478 9.427 1.00 43.44 O +ATOM 504 CB VAL A 256 19.456 59.969 11.149 1.00 40.49 C +ATOM 505 CG1 VAL A 256 18.157 59.444 10.525 1.00 36.23 C +ATOM 506 CG2 VAL A 256 19.927 58.936 12.181 1.00 35.69 C +ATOM 507 H VAL A 256 21.845 61.531 11.115 1.00 0.00 H +ATOM 508 HA VAL A 256 20.655 59.295 9.520 1.00 0.00 H +ATOM 509 HB VAL A 256 19.240 60.903 11.668 1.00 0.00 H +ATOM 510 HG11 VAL A 256 17.420 59.263 11.309 1.00 0.00 H +ATOM 511 HG12 VAL A 256 17.745 60.177 9.834 1.00 0.00 H +ATOM 512 HG13 VAL A 256 18.344 58.512 9.991 1.00 0.00 H +ATOM 513 HG21 VAL A 256 19.144 58.769 12.922 1.00 0.00 H +ATOM 514 HG22 VAL A 256 20.152 57.996 11.682 1.00 0.00 H +ATOM 515 HG23 VAL A 256 20.815 59.294 12.701 1.00 0.00 H +ATOM 516 N TYR A 257 19.769 60.909 7.854 1.00 42.35 N +ATOM 517 CA TYR A 257 19.432 61.807 6.750 1.00 44.91 C +ATOM 518 C TYR A 257 17.997 61.580 6.289 1.00 45.99 C +ATOM 519 O TYR A 257 17.491 60.459 6.355 1.00 45.15 O +ATOM 520 CB TYR A 257 20.425 61.637 5.589 1.00 43.74 C +ATOM 521 CG TYR A 257 21.855 61.985 5.954 1.00 44.36 C +ATOM 522 CD1 TYR A 257 22.613 61.166 6.818 1.00 44.33 C +ATOM 523 CD2 TYR A 257 22.406 63.186 5.474 1.00 46.49 C +ATOM 524 CE1 TYR A 257 23.882 61.589 7.258 1.00 49.80 C +ATOM 525 CE2 TYR A 257 23.689 63.590 5.875 1.00 49.96 C +ATOM 526 CZ TYR A 257 24.425 62.802 6.782 1.00 53.56 C +ATOM 527 OH TYR A 257 25.621 63.263 7.221 1.00 56.22 O +ATOM 528 H TYR A 257 19.808 59.916 7.644 1.00 0.00 H +ATOM 529 HA TYR A 257 19.509 62.839 7.082 1.00 0.00 H +ATOM 530 HB2 TYR A 257 20.385 60.617 5.211 1.00 0.00 H +ATOM 531 HB3 TYR A 257 20.115 62.294 4.774 1.00 0.00 H +ATOM 532 HD1 TYR A 257 22.207 60.227 7.175 1.00 0.00 H +ATOM 533 HD2 TYR A 257 21.843 63.806 4.798 1.00 0.00 H +ATOM 534 HE1 TYR A 257 24.439 60.999 7.971 1.00 0.00 H +ATOM 535 HE2 TYR A 257 24.104 64.527 5.543 1.00 0.00 H +ATOM 536 HH TYR A 257 26.006 62.711 7.948 1.00 0.00 H +ATOM 537 N GLU A 258 17.346 62.632 5.795 1.00 45.89 N +ATOM 538 CA GLU A 258 16.119 62.459 5.020 1.00 50.20 C +ATOM 539 C GLU A 258 16.495 61.855 3.663 1.00 49.54 C +ATOM 540 O GLU A 258 17.481 62.258 3.037 1.00 48.75 O +ATOM 541 CB GLU A 258 15.348 63.785 4.851 1.00 51.89 C +ATOM 542 CG GLU A 258 13.950 63.533 4.269 1.00 57.93 C +ATOM 543 CD GLU A 258 13.150 64.824 4.060 1.00 64.20 C +ATOM 544 OE1 GLU A 258 13.317 65.431 2.969 1.00 67.16 O +ATOM 545 OE2 GLU A 258 12.318 65.151 4.923 1.00 66.36 O +ATOM 546 H GLU A 258 17.835 63.519 5.725 1.00 0.00 H +ATOM 547 HA GLU A 258 15.469 61.755 5.544 1.00 0.00 H +ATOM 548 HB2 GLU A 258 15.239 64.280 5.812 1.00 0.00 H +ATOM 549 HB3 GLU A 258 15.907 64.451 4.194 1.00 0.00 H +ATOM 550 HG2 GLU A 258 14.045 63.032 3.305 1.00 0.00 H +ATOM 551 HG3 GLU A 258 13.407 62.861 4.938 1.00 0.00 H +ATOM 552 N GLY A 259 15.715 60.892 3.191 1.00 50.84 N +ATOM 553 CA GLY A 259 15.880 60.278 1.884 1.00 53.70 C +ATOM 554 C GLY A 259 14.564 60.213 1.122 1.00 55.83 C +ATOM 555 O GLY A 259 13.487 60.307 1.703 1.00 56.23 O +ATOM 556 H GLY A 259 14.945 60.564 3.769 1.00 0.00 H +ATOM 557 HA2 GLY A 259 16.595 60.851 1.301 1.00 0.00 H +ATOM 558 HA3 GLY A 259 16.267 59.266 2.003 1.00 0.00 H +ATOM 559 N VAL A 260 14.642 60.018 -0.193 1.00 57.31 N +ATOM 560 CA VAL A 260 13.469 59.723 -1.030 1.00 58.97 C +ATOM 561 C VAL A 260 13.701 58.411 -1.751 1.00 60.14 C +ATOM 562 O VAL A 260 14.555 58.332 -2.637 1.00 59.15 O +ATOM 563 CB VAL A 260 13.140 60.848 -2.028 1.00 59.26 C +ATOM 564 CG1 VAL A 260 11.807 60.580 -2.736 1.00 59.57 C +ATOM 565 CG2 VAL A 260 13.073 62.214 -1.342 1.00 60.54 C +ATOM 566 H VAL A 260 15.564 60.050 -0.615 1.00 0.00 H +ATOM 567 HA VAL A 260 12.596 59.604 -0.388 1.00 0.00 H +ATOM 568 HB VAL A 260 13.909 60.899 -2.792 1.00 0.00 H +ATOM 569 HG11 VAL A 260 11.580 61.394 -3.425 1.00 0.00 H +ATOM 570 HG12 VAL A 260 11.856 59.651 -3.302 1.00 0.00 H +ATOM 571 HG13 VAL A 260 11.004 60.507 -1.999 1.00 0.00 H +ATOM 572 HG21 VAL A 260 12.802 62.979 -2.068 1.00 0.00 H +ATOM 573 HG22 VAL A 260 12.328 62.187 -0.543 1.00 0.00 H +ATOM 574 HG23 VAL A 260 14.045 62.451 -0.913 1.00 0.00 H +ATOM 575 N TRP A 261 12.948 57.376 -1.394 1.00 60.87 N +ATOM 576 CA TRP A 261 12.990 56.104 -2.096 1.00 62.33 C +ATOM 577 C TRP A 261 12.250 56.239 -3.431 1.00 64.33 C +ATOM 578 O TRP A 261 11.038 56.029 -3.523 1.00 62.30 O +ATOM 579 CB TRP A 261 12.443 54.984 -1.209 1.00 62.64 C +ATOM 580 CG TRP A 261 12.754 53.595 -1.674 1.00 64.19 C +ATOM 581 CD1 TRP A 261 13.637 53.250 -2.642 1.00 64.54 C +ATOM 582 CD2 TRP A 261 12.270 52.337 -1.119 1.00 66.16 C +ATOM 583 NE1 TRP A 261 13.729 51.878 -2.732 1.00 65.70 N +ATOM 584 CE2 TRP A 261 12.935 51.263 -1.785 1.00 67.43 C +ATOM 585 CE3 TRP A 261 11.357 51.998 -0.099 1.00 66.69 C +ATOM 586 CZ2 TRP A 261 12.737 49.923 -1.430 1.00 67.72 C +ATOM 587 CZ3 TRP A 261 11.135 50.654 0.252 1.00 67.55 C +ATOM 588 CH2 TRP A 261 11.830 49.620 -0.399 1.00 68.98 C +ATOM 589 H TRP A 261 12.241 57.511 -0.672 1.00 0.00 H +ATOM 590 HA TRP A 261 14.037 55.879 -2.302 1.00 0.00 H +ATOM 591 HB2 TRP A 261 12.876 55.092 -0.213 1.00 0.00 H +ATOM 592 HB3 TRP A 261 11.364 55.090 -1.105 1.00 0.00 H +ATOM 593 HD1 TRP A 261 14.229 53.947 -3.220 1.00 0.00 H +ATOM 594 HE1 TRP A 261 14.396 51.412 -3.338 1.00 0.00 H +ATOM 595 HE3 TRP A 261 10.845 52.783 0.434 1.00 0.00 H +ATOM 596 HZ2 TRP A 261 13.298 49.141 -1.907 1.00 0.00 H +ATOM 597 HZ3 TRP A 261 10.450 50.416 1.054 1.00 0.00 H +ATOM 598 HH2 TRP A 261 11.685 48.598 -0.078 1.00 0.00 H +ATOM 599 N LYS A 262 12.995 56.627 -4.476 1.00 67.46 N +ATOM 600 CA LYS A 262 12.494 57.071 -5.792 1.00 70.51 C +ATOM 601 C LYS A 262 11.376 56.188 -6.336 1.00 71.37 C +ATOM 602 O LYS A 262 10.339 56.687 -6.751 1.00 70.06 O +ATOM 603 CB LYS A 262 13.647 57.051 -6.808 1.00 72.64 C +ATOM 604 CG LYS A 262 14.797 58.019 -6.499 1.00 74.62 C +ATOM 605 CD LYS A 262 15.994 57.674 -7.395 1.00 76.61 C +ATOM 606 CE LYS A 262 17.191 58.568 -7.068 1.00 79.97 C +ATOM 607 NZ LYS A 262 18.436 58.043 -7.678 1.00 81.88 N +ATOM 608 H LYS A 262 13.989 56.744 -4.294 1.00 0.00 H +ATOM 609 HA LYS A 262 12.091 58.081 -5.710 1.00 0.00 H +ATOM 610 HB2 LYS A 262 14.045 56.036 -6.854 1.00 0.00 H +ATOM 611 HB3 LYS A 262 13.250 57.299 -7.795 1.00 0.00 H +ATOM 612 HG2 LYS A 262 14.471 59.043 -6.685 1.00 0.00 H +ATOM 613 HG3 LYS A 262 15.100 57.931 -5.456 1.00 0.00 H +ATOM 614 HD2 LYS A 262 16.275 56.633 -7.215 1.00 0.00 H +ATOM 615 HD3 LYS A 262 15.720 57.793 -8.444 1.00 0.00 H +ATOM 616 HE2 LYS A 262 16.988 59.588 -7.405 1.00 0.00 H +ATOM 617 HE3 LYS A 262 17.310 58.597 -5.978 1.00 0.00 H +ATOM 618 HZ1 LYS A 262 19.226 58.621 -7.428 1.00 0.00 H +ATOM 619 HZ2 LYS A 262 18.635 57.115 -7.291 1.00 0.00 H +ATOM 620 HZ3 LYS A 262 18.366 57.961 -8.680 1.00 0.00 H +ATOM 621 N LYS A 263 11.588 54.870 -6.280 1.00 73.06 N +ATOM 622 CA LYS A 263 10.695 53.820 -6.797 1.00 75.17 C +ATOM 623 C LYS A 263 9.262 53.878 -6.252 1.00 75.34 C +ATOM 624 O LYS A 263 8.368 53.316 -6.873 1.00 75.96 O +ATOM 625 CB LYS A 263 11.366 52.483 -6.470 1.00 76.94 C +ATOM 626 CG LYS A 263 10.707 51.252 -7.120 1.00 78.96 C +ATOM 627 CD LYS A 263 11.523 49.976 -6.864 1.00 81.00 C +ATOM 628 CE LYS A 263 12.878 50.067 -7.582 1.00 82.63 C +ATOM 629 NZ LYS A 263 13.889 49.115 -7.082 1.00 83.28 N +ATOM 630 H LYS A 263 12.451 54.587 -5.845 1.00 0.00 H +ATOM 631 HA LYS A 263 10.609 53.931 -7.879 1.00 0.00 H +ATOM 632 HB2 LYS A 263 12.396 52.566 -6.804 1.00 0.00 H +ATOM 633 HB3 LYS A 263 11.386 52.350 -5.389 1.00 0.00 H +ATOM 634 HG2 LYS A 263 9.709 51.110 -6.706 1.00 0.00 H +ATOM 635 HG3 LYS A 263 10.615 51.412 -8.195 1.00 0.00 H +ATOM 636 HD2 LYS A 263 11.670 49.859 -5.791 1.00 0.00 H +ATOM 637 HD3 LYS A 263 10.966 49.116 -7.239 1.00 0.00 H +ATOM 638 HE2 LYS A 263 12.724 49.943 -8.658 1.00 0.00 H +ATOM 639 HE3 LYS A 263 13.298 51.063 -7.434 1.00 0.00 H +ATOM 640 HZ1 LYS A 263 14.804 49.405 -7.435 1.00 0.00 H +ATOM 641 HZ2 LYS A 263 14.050 49.282 -6.091 1.00 0.00 H +ATOM 642 HZ3 LYS A 263 13.694 48.163 -7.345 1.00 0.00 H +ATOM 643 N TYR A 264 9.054 54.556 -5.126 1.00 74.56 N +ATOM 644 CA TYR A 264 7.758 54.693 -4.464 1.00 72.45 C +ATOM 645 C TYR A 264 7.422 56.150 -4.121 1.00 70.42 C +ATOM 646 O TYR A 264 6.428 56.390 -3.443 1.00 67.50 O +ATOM 647 CB TYR A 264 7.746 53.797 -3.215 1.00 76.26 C +ATOM 648 CG TYR A 264 8.154 52.363 -3.497 1.00 79.90 C +ATOM 649 CD1 TYR A 264 9.498 51.976 -3.346 1.00 82.83 C +ATOM 650 CD2 TYR A 264 7.204 51.436 -3.967 1.00 81.18 C +ATOM 651 CE1 TYR A 264 9.896 50.668 -3.672 1.00 83.07 C +ATOM 652 CE2 TYR A 264 7.597 50.123 -4.289 1.00 82.35 C +ATOM 653 CZ TYR A 264 8.949 49.741 -4.151 1.00 83.29 C +ATOM 654 OH TYR A 264 9.344 48.483 -4.488 1.00 84.17 O +ATOM 655 H TYR A 264 9.849 54.987 -4.672 1.00 0.00 H +ATOM 656 HA TYR A 264 6.971 54.346 -5.136 1.00 0.00 H +ATOM 657 HB2 TYR A 264 8.427 54.219 -2.473 1.00 0.00 H +ATOM 658 HB3 TYR A 264 6.745 53.803 -2.780 1.00 0.00 H +ATOM 659 HD1 TYR A 264 10.220 52.687 -2.968 1.00 0.00 H +ATOM 660 HD2 TYR A 264 6.174 51.744 -4.093 1.00 0.00 H +ATOM 661 HE1 TYR A 264 10.919 50.365 -3.533 1.00 0.00 H +ATOM 662 HE2 TYR A 264 6.866 49.425 -4.663 1.00 0.00 H +ATOM 663 HH TYR A 264 8.580 47.906 -4.550 1.00 0.00 H +ATOM 664 N SER A 265 8.255 57.115 -4.538 1.00 68.74 N +ATOM 665 CA SER A 265 8.145 58.530 -4.142 1.00 67.51 C +ATOM 666 C SER A 265 8.038 58.722 -2.620 1.00 64.13 C +ATOM 667 O SER A 265 7.426 59.676 -2.150 1.00 65.76 O +ATOM 668 CB SER A 265 6.986 59.205 -4.883 1.00 69.42 C +ATOM 669 OG SER A 265 7.144 59.054 -6.283 1.00 72.47 O +ATOM 670 H SER A 265 8.973 56.875 -5.207 1.00 0.00 H +ATOM 671 HA SER A 265 9.061 59.030 -4.451 1.00 0.00 H +ATOM 672 HB2 SER A 265 6.044 58.752 -4.573 1.00 0.00 H +ATOM 673 HB3 SER A 265 6.964 60.267 -4.637 1.00 0.00 H +ATOM 674 HG SER A 265 6.305 59.265 -6.700 1.00 0.00 H +ATOM 675 N LEU A 266 8.602 57.788 -1.848 1.00 58.48 N +ATOM 676 CA LEU A 266 8.426 57.695 -0.401 1.00 53.91 C +ATOM 677 C LEU A 266 9.556 58.423 0.329 1.00 51.41 C +ATOM 678 O LEU A 266 10.726 58.101 0.114 1.00 50.02 O +ATOM 679 CB LEU A 266 8.353 56.203 -0.020 1.00 51.74 C +ATOM 680 CG LEU A 266 8.129 55.931 1.479 1.00 53.35 C +ATOM 681 CD1 LEU A 266 6.725 56.343 1.919 1.00 50.66 C +ATOM 682 CD2 LEU A 266 8.310 54.442 1.765 1.00 48.73 C +ATOM 683 H LEU A 266 9.111 57.049 -2.305 1.00 0.00 H +ATOM 684 HA LEU A 266 7.479 58.167 -0.133 1.00 0.00 H +ATOM 685 HB2 LEU A 266 7.546 55.734 -0.586 1.00 0.00 H +ATOM 686 HB3 LEU A 266 9.288 55.731 -0.317 1.00 0.00 H +ATOM 687 HG LEU A 266 8.864 56.475 2.066 1.00 0.00 H +ATOM 688 HD11 LEU A 266 6.589 56.103 2.973 1.00 0.00 H +ATOM 689 HD12 LEU A 266 6.593 57.417 1.804 1.00 0.00 H +ATOM 690 HD13 LEU A 266 5.972 55.820 1.332 1.00 0.00 H +ATOM 691 HD21 LEU A 266 8.135 54.253 2.824 1.00 0.00 H +ATOM 692 HD22 LEU A 266 7.610 53.854 1.173 1.00 0.00 H +ATOM 693 HD23 LEU A 266 9.330 54.150 1.530 1.00 0.00 H +ATOM 694 N THR A 267 9.221 59.364 1.210 1.00 47.07 N +ATOM 695 CA THR A 267 10.197 59.952 2.138 1.00 44.50 C +ATOM 696 C THR A 267 10.574 58.927 3.209 1.00 41.84 C +ATOM 697 O THR A 267 9.705 58.277 3.788 1.00 40.72 O +ATOM 698 CB THR A 267 9.674 61.242 2.784 1.00 45.02 C +ATOM 699 OG1 THR A 267 9.338 62.175 1.781 1.00 46.49 O +ATOM 700 CG2 THR A 267 10.722 61.921 3.662 1.00 40.98 C +ATOM 701 H THR A 267 8.252 59.625 1.315 1.00 0.00 H +ATOM 702 HA THR A 267 11.089 60.212 1.575 1.00 0.00 H +ATOM 703 HB THR A 267 8.787 61.023 3.380 1.00 0.00 H +ATOM 704 HG1 THR A 267 8.975 62.938 2.241 1.00 0.00 H +ATOM 705 HG21 THR A 267 10.341 62.870 4.041 1.00 0.00 H +ATOM 706 HG22 THR A 267 10.960 61.294 4.520 1.00 0.00 H +ATOM 707 HG23 THR A 267 11.630 62.102 3.089 1.00 0.00 H +ATOM 708 N VAL A 268 11.868 58.767 3.471 1.00 37.58 N +ATOM 709 CA VAL A 268 12.430 57.775 4.400 1.00 36.97 C +ATOM 710 C VAL A 268 13.492 58.413 5.290 1.00 39.82 C +ATOM 711 O VAL A 268 14.076 59.436 4.931 1.00 39.44 O +ATOM 712 CB VAL A 268 13.004 56.551 3.655 1.00 36.94 C +ATOM 713 CG1 VAL A 268 11.925 55.806 2.859 1.00 39.02 C +ATOM 714 CG2 VAL A 268 14.160 56.895 2.704 1.00 33.41 C +ATOM 715 H VAL A 268 12.524 59.376 2.995 1.00 0.00 H +ATOM 716 HA VAL A 268 11.643 57.412 5.061 1.00 0.00 H +ATOM 717 HB VAL A 268 13.394 55.859 4.398 1.00 0.00 H +ATOM 718 HG11 VAL A 268 12.331 54.872 2.474 1.00 0.00 H +ATOM 719 HG12 VAL A 268 11.086 55.580 3.517 1.00 0.00 H +ATOM 720 HG13 VAL A 268 11.571 56.415 2.029 1.00 0.00 H +ATOM 721 HG21 VAL A 268 14.569 55.980 2.277 1.00 0.00 H +ATOM 722 HG22 VAL A 268 13.803 57.535 1.900 1.00 0.00 H +ATOM 723 HG23 VAL A 268 14.951 57.405 3.249 1.00 0.00 H +ATOM 724 N ALA A 269 13.771 57.799 6.437 1.00 36.76 N +ATOM 725 CA ALA A 269 14.941 58.123 7.246 1.00 35.79 C +ATOM 726 C ALA A 269 16.067 57.134 6.916 1.00 36.85 C +ATOM 727 O ALA A 269 15.836 55.925 6.857 1.00 36.10 O +ATOM 728 CB ALA A 269 14.549 58.093 8.726 1.00 28.49 C +ATOM 729 H ALA A 269 13.284 56.936 6.661 1.00 0.00 H +ATOM 730 HA ALA A 269 15.289 59.131 7.016 1.00 0.00 H +ATOM 731 HB1 ALA A 269 15.410 58.348 9.343 1.00 0.00 H +ATOM 732 HB2 ALA A 269 13.750 58.811 8.911 1.00 0.00 H +ATOM 733 HB3 ALA A 269 14.199 57.097 8.998 1.00 0.00 H +ATOM 734 N VAL A 270 17.282 57.640 6.695 1.00 38.68 N +ATOM 735 CA VAL A 270 18.464 56.821 6.393 1.00 39.33 C +ATOM 736 C VAL A 270 19.544 57.084 7.429 1.00 41.20 C +ATOM 737 O VAL A 270 20.197 58.129 7.400 1.00 39.20 O +ATOM 738 CB VAL A 270 18.994 57.072 4.970 1.00 41.50 C +ATOM 739 CG1 VAL A 270 20.162 56.128 4.652 1.00 44.19 C +ATOM 740 CG2 VAL A 270 17.901 56.864 3.919 1.00 40.59 C +ATOM 741 H VAL A 270 17.387 58.651 6.690 1.00 0.00 H +ATOM 742 HA VAL A 270 18.197 55.766 6.455 1.00 0.00 H +ATOM 743 HB VAL A 270 19.344 58.101 4.886 1.00 0.00 H +ATOM 744 HG11 VAL A 270 20.472 56.251 3.615 1.00 0.00 H +ATOM 745 HG12 VAL A 270 21.017 56.356 5.288 1.00 0.00 H +ATOM 746 HG13 VAL A 270 19.864 55.096 4.817 1.00 0.00 H +ATOM 747 HG21 VAL A 270 18.342 56.960 2.930 1.00 0.00 H +ATOM 748 HG22 VAL A 270 17.453 55.879 4.031 1.00 0.00 H +ATOM 749 HG23 VAL A 270 17.136 57.631 4.032 1.00 0.00 H +ATOM 750 N LYS A 271 19.745 56.136 8.347 1.00 41.77 N +ATOM 751 CA LYS A 271 20.912 56.136 9.234 1.00 42.80 C +ATOM 752 C LYS A 271 22.115 55.629 8.449 1.00 48.02 C +ATOM 753 O LYS A 271 22.018 54.616 7.755 1.00 44.88 O +ATOM 754 CB LYS A 271 20.623 55.281 10.474 1.00 41.74 C +ATOM 755 CG LYS A 271 21.717 55.390 11.550 1.00 40.61 C +ATOM 756 CD LYS A 271 21.326 54.537 12.764 1.00 39.04 C +ATOM 757 CE LYS A 271 22.304 54.692 13.931 1.00 43.13 C +ATOM 758 NZ LYS A 271 21.832 53.891 15.085 1.00 41.62 N +ATOM 759 H LYS A 271 19.202 55.278 8.268 1.00 0.00 H +ATOM 760 HA LYS A 271 21.119 57.157 9.554 1.00 0.00 H +ATOM 761 HB2 LYS A 271 19.676 55.610 10.907 1.00 0.00 H +ATOM 762 HB3 LYS A 271 20.513 54.240 10.172 1.00 0.00 H +ATOM 763 HG2 LYS A 271 22.668 55.043 11.153 1.00 0.00 H +ATOM 764 HG3 LYS A 271 21.828 56.429 11.858 1.00 0.00 H +ATOM 765 HD2 LYS A 271 20.330 54.833 13.100 1.00 0.00 H +ATOM 766 HD3 LYS A 271 21.284 53.485 12.469 1.00 0.00 H +ATOM 767 HE2 LYS A 271 23.291 54.343 13.618 1.00 0.00 H +ATOM 768 HE3 LYS A 271 22.365 55.748 14.206 1.00 0.00 H +ATOM 769 HZ1 LYS A 271 22.418 53.947 15.900 1.00 0.00 H +ATOM 770 HZ2 LYS A 271 20.866 54.068 15.331 1.00 0.00 H +ATOM 771 HZ3 LYS A 271 21.806 52.890 14.847 1.00 0.00 H +ATOM 772 N THR A 272 23.242 56.319 8.573 1.00 50.52 N +ATOM 773 CA THR A 272 24.518 55.921 7.970 1.00 57.69 C +ATOM 774 C THR A 272 25.627 55.896 9.009 1.00 61.64 C +ATOM 775 O THR A 272 25.484 56.413 10.121 1.00 57.70 O +ATOM 776 CB THR A 272 24.860 56.785 6.739 1.00 57.28 C +ATOM 777 OG1 THR A 272 26.013 56.336 6.057 1.00 61.89 O +ATOM 778 CG2 THR A 272 25.121 58.248 7.079 1.00 59.11 C +ATOM 779 H THR A 272 23.238 57.151 9.156 1.00 0.00 H +ATOM 780 HA THR A 272 24.414 54.901 7.621 1.00 0.00 H +ATOM 781 HB THR A 272 24.018 56.733 6.048 1.00 0.00 H +ATOM 782 HG1 THR A 272 26.790 56.750 6.457 1.00 0.00 H +ATOM 783 HG21 THR A 272 25.290 58.808 6.159 1.00 0.00 H +ATOM 784 HG22 THR A 272 24.252 58.665 7.583 1.00 0.00 H +ATOM 785 HG23 THR A 272 25.998 58.342 7.721 1.00 0.00 H +ATOM 786 N LEU A 273 26.744 55.270 8.657 1.00 66.84 N +ATOM 787 CA LEU A 273 27.964 55.324 9.447 1.00 73.77 C +ATOM 788 C LEU A 273 28.848 56.490 8.981 1.00 78.92 C +ATOM 789 O LEU A 273 28.894 56.782 7.788 1.00 78.87 O +ATOM 790 CB LEU A 273 28.633 53.943 9.386 1.00 72.50 C +ATOM 791 CG LEU A 273 29.585 53.633 10.550 1.00 73.48 C +ATOM 792 CD1 LEU A 273 28.929 53.814 11.922 1.00 71.62 C +ATOM 793 CD2 LEU A 273 30.013 52.173 10.444 1.00 74.69 C +ATOM 794 H LEU A 273 26.784 54.858 7.732 1.00 0.00 H +ATOM 795 HA LEU A 273 27.672 55.526 10.473 1.00 0.00 H +ATOM 796 HB2 LEU A 273 27.848 53.183 9.393 1.00 0.00 H +ATOM 797 HB3 LEU A 273 29.172 53.852 8.442 1.00 0.00 H +ATOM 798 HG LEU A 273 30.466 54.271 10.489 1.00 0.00 H +ATOM 799 HD11 LEU A 273 29.563 53.375 12.689 1.00 0.00 H +ATOM 800 HD12 LEU A 273 28.807 54.868 12.154 1.00 0.00 H +ATOM 801 HD13 LEU A 273 27.963 53.311 11.940 1.00 0.00 H +ATOM 802 HD21 LEU A 273 30.751 51.952 11.213 1.00 0.00 H +ATOM 803 HD22 LEU A 273 29.154 51.513 10.564 1.00 0.00 H +ATOM 804 HD23 LEU A 273 30.468 52.001 9.469 1.00 0.00 H +ATOM 805 N LYS A 274 29.507 57.163 9.933 1.00 85.21 N +ATOM 806 CA LYS A 274 30.471 58.243 9.666 1.00 91.78 C +ATOM 807 C LYS A 274 31.664 57.664 8.899 1.00 95.68 C +ATOM 808 O LYS A 274 31.909 56.467 9.045 1.00 96.61 O +ATOM 809 CB LYS A 274 31.027 58.884 10.958 1.00 91.97 C +ATOM 810 CG LYS A 274 30.110 59.213 12.147 1.00 92.15 C +ATOM 811 CD LYS A 274 29.611 57.985 12.928 1.00 92.01 C +ATOM 812 CE LYS A 274 28.954 58.398 14.245 1.00 93.16 C +ATOM 813 NZ LYS A 274 28.553 57.205 15.027 1.00 94.89 N +ATOM 814 H LYS A 274 29.485 56.777 10.857 1.00 0.00 H +ATOM 815 HA LYS A 274 29.999 59.002 9.034 1.00 0.00 H +ATOM 816 HB2 LYS A 274 31.811 58.240 11.336 1.00 0.00 H +ATOM 817 HB3 LYS A 274 31.511 59.816 10.660 1.00 0.00 H +ATOM 818 HG2 LYS A 274 30.692 59.827 12.834 1.00 0.00 H +ATOM 819 HG3 LYS A 274 29.277 59.817 11.810 1.00 0.00 H +ATOM 820 HD2 LYS A 274 28.870 57.444 12.346 1.00 0.00 H +ATOM 821 HD3 LYS A 274 30.458 57.329 13.136 1.00 0.00 H +ATOM 822 HE2 LYS A 274 29.676 58.986 14.816 1.00 0.00 H +ATOM 823 HE3 LYS A 274 28.087 59.026 14.027 1.00 0.00 H +ATOM 824 HZ1 LYS A 274 28.171 57.432 15.932 1.00 0.00 H +ATOM 825 HZ2 LYS A 274 27.914 56.611 14.522 1.00 0.00 H +ATOM 826 HZ3 LYS A 274 29.365 56.607 15.223 1.00 0.00 H +ATOM 827 N GLU A 275 32.427 58.523 8.227 1.00 99.49 N +ATOM 828 CA GLU A 275 33.636 58.223 7.442 1.00103.37 C +ATOM 829 C GLU A 275 34.527 57.160 8.118 1.00104.67 C +ATOM 830 O GLU A 275 35.354 57.476 8.971 1.00104.96 O +ATOM 831 CB GLU A 275 34.439 59.523 7.183 1.00105.54 C +ATOM 832 CG GLU A 275 33.662 60.824 6.902 1.00109.06 C +ATOM 833 CD GLU A 275 32.572 60.710 5.832 1.00110.66 C +ATOM 834 OE1 GLU A 275 31.519 60.114 6.155 1.00112.02 O +ATOM 835 OE2 GLU A 275 32.773 61.272 4.733 1.00111.60 O +ATOM 836 H GLU A 275 31.995 59.411 7.995 1.00 0.00 H +ATOM 837 HA GLU A 275 33.315 57.833 6.475 1.00 0.00 H +ATOM 838 HB2 GLU A 275 35.062 59.738 8.050 1.00 0.00 H +ATOM 839 HB3 GLU A 275 35.111 59.335 6.345 1.00 0.00 H +ATOM 840 HG2 GLU A 275 33.199 61.154 7.835 1.00 0.00 H +ATOM 841 HG3 GLU A 275 34.381 61.596 6.621 1.00 0.00 H +ATOM 842 N ASP A 276 34.287 55.887 7.794 1.00106.84 N +ATOM 843 CA ASP A 276 34.974 54.699 8.304 1.00108.62 C +ATOM 844 C ASP A 276 35.288 54.716 9.817 1.00108.52 C +ATOM 845 O ASP A 276 36.437 54.735 10.258 1.00108.58 O +ATOM 846 CB ASP A 276 36.167 54.396 7.390 1.00110.36 C +ATOM 847 CG ASP A 276 35.764 54.243 5.912 1.00112.32 C +ATOM 848 OD1 ASP A 276 36.692 54.206 5.076 1.00114.19 O +ATOM 849 OD2 ASP A 276 34.547 54.121 5.622 1.00112.05 O +ATOM 850 H ASP A 276 33.663 55.707 7.017 1.00 0.00 H +ATOM 851 HA ASP A 276 34.286 53.865 8.166 1.00 0.00 H +ATOM 852 HB2 ASP A 276 36.900 55.200 7.476 1.00 0.00 H +ATOM 853 HB3 ASP A 276 36.639 53.469 7.718 1.00 0.00 H +ATOM 854 N THR A 277 34.241 54.707 10.648 1.00108.10 N +ATOM 855 CA THR A 277 34.372 54.686 12.119 1.00107.87 C +ATOM 856 C THR A 277 34.391 53.274 12.714 1.00107.13 C +ATOM 857 O THR A 277 33.725 52.369 12.218 1.00108.80 O +ATOM 858 CB THR A 277 33.278 55.549 12.752 1.00108.53 C +ATOM 859 OG1 THR A 277 33.497 56.875 12.351 1.00108.64 O +ATOM 860 CG2 THR A 277 33.294 55.585 14.282 1.00109.10 C +ATOM 861 H THR A 277 33.324 54.733 10.224 1.00 0.00 H +ATOM 862 HA THR A 277 35.325 55.149 12.373 1.00 0.00 H +ATOM 863 HB THR A 277 32.299 55.219 12.400 1.00 0.00 H +ATOM 864 HG1 THR A 277 33.726 56.859 11.407 1.00 0.00 H +ATOM 865 HG21 THR A 277 32.565 56.314 14.633 1.00 0.00 H +ATOM 866 HG22 THR A 277 33.005 54.617 14.683 1.00 0.00 H +ATOM 867 HG23 THR A 277 34.284 55.861 14.644 1.00 0.00 H +ATOM 868 N MET A 278 35.082 53.107 13.850 1.00105.49 N +ATOM 869 CA MET A 278 35.232 51.865 14.639 1.00104.49 C +ATOM 870 C MET A 278 33.934 51.304 15.275 1.00102.58 C +ATOM 871 O MET A 278 33.974 50.668 16.323 1.00101.99 O +ATOM 872 CB MET A 278 36.281 52.085 15.745 1.00106.87 C +ATOM 873 CG MET A 278 37.614 52.670 15.269 1.00108.96 C +ATOM 874 SD MET A 278 38.694 53.195 16.629 1.00112.57 S +ATOM 875 CE MET A 278 37.824 54.686 17.191 1.00108.93 C +ATOM 876 H MET A 278 35.593 53.913 14.174 1.00 0.00 H +ATOM 877 HA MET A 278 35.604 51.100 13.959 1.00 0.00 H +ATOM 878 HB2 MET A 278 35.848 52.751 16.491 1.00 0.00 H +ATOM 879 HB3 MET A 278 36.489 51.132 16.233 1.00 0.00 H +ATOM 880 HG2 MET A 278 38.128 51.909 14.682 1.00 0.00 H +ATOM 881 HG3 MET A 278 37.445 53.534 14.628 1.00 0.00 H +ATOM 882 HE1 MET A 278 38.410 55.167 17.974 1.00 0.00 H +ATOM 883 HE2 MET A 278 37.704 55.375 16.355 1.00 0.00 H +ATOM 884 HE3 MET A 278 36.846 54.421 17.591 1.00 0.00 H +ATOM 885 N GLU A 279 32.773 51.560 14.680 1.00100.41 N +ATOM 886 CA GLU A 279 31.442 51.195 15.182 1.00 97.21 C +ATOM 887 C GLU A 279 30.688 50.271 14.207 1.00 93.50 C +ATOM 888 O GLU A 279 29.506 49.999 14.401 1.00 93.12 O +ATOM 889 CB GLU A 279 30.658 52.486 15.464 1.00100.48 C +ATOM 890 CG GLU A 279 31.183 53.286 16.670 1.00104.42 C +ATOM 891 CD GLU A 279 30.515 54.668 16.773 1.00107.14 C +ATOM 892 OE1 GLU A 279 30.287 55.318 15.723 1.00108.12 O +ATOM 893 OE2 GLU A 279 30.239 55.143 17.897 1.00109.40 O +ATOM 894 H GLU A 279 32.812 52.049 13.795 1.00 0.00 H +ATOM 895 HA GLU A 279 31.533 50.640 16.118 1.00 0.00 H +ATOM 896 HB2 GLU A 279 30.728 53.105 14.571 1.00 0.00 H +ATOM 897 HB3 GLU A 279 29.608 52.256 15.643 1.00 0.00 H +ATOM 898 HG2 GLU A 279 30.999 52.711 17.579 1.00 0.00 H +ATOM 899 HG3 GLU A 279 32.261 53.429 16.582 1.00 0.00 H +ATOM 900 N VAL A 280 31.362 49.776 13.158 1.00 88.61 N +ATOM 901 CA VAL A 280 30.779 48.881 12.142 1.00 84.21 C +ATOM 902 C VAL A 280 30.093 47.668 12.771 1.00 81.38 C +ATOM 903 O VAL A 280 28.965 47.352 12.405 1.00 81.23 O +ATOM 904 CB VAL A 280 31.860 48.402 11.151 1.00 83.29 C +ATOM 905 CG1 VAL A 280 31.312 47.325 10.215 1.00 82.30 C +ATOM 906 CG2 VAL A 280 32.392 49.549 10.286 1.00 83.12 C +ATOM 907 H VAL A 280 32.324 50.060 13.043 1.00 0.00 H +ATOM 908 HA VAL A 280 30.015 49.425 11.588 1.00 0.00 H +ATOM 909 HB VAL A 280 32.695 47.979 11.710 1.00 0.00 H +ATOM 910 HG11 VAL A 280 31.992 47.162 9.378 1.00 0.00 H +ATOM 911 HG12 VAL A 280 31.200 46.380 10.749 1.00 0.00 H +ATOM 912 HG13 VAL A 280 30.337 47.646 9.863 1.00 0.00 H +ATOM 913 HG21 VAL A 280 33.207 49.186 9.659 1.00 0.00 H +ATOM 914 HG22 VAL A 280 31.600 49.933 9.645 1.00 0.00 H +ATOM 915 HG23 VAL A 280 32.778 50.351 10.912 1.00 0.00 H +ATOM 916 N GLU A 281 30.761 47.014 13.724 1.00 77.19 N +ATOM 917 CA GLU A 281 30.241 45.830 14.417 1.00 74.61 C +ATOM 918 C GLU A 281 28.892 46.117 15.096 1.00 71.94 C +ATOM 919 O GLU A 281 27.924 45.378 14.926 1.00 69.85 O +ATOM 920 CB GLU A 281 31.298 45.373 15.440 1.00 78.87 C +ATOM 921 CG GLU A 281 30.893 44.132 16.250 1.00 83.08 C +ATOM 922 CD GLU A 281 30.541 42.926 15.367 1.00 87.75 C +ATOM 923 OE1 GLU A 281 31.248 42.727 14.353 1.00 89.34 O +ATOM 924 OE2 GLU A 281 29.587 42.200 15.728 1.00 90.59 O +ATOM 925 H GLU A 281 31.680 47.338 13.974 1.00 0.00 H +ATOM 926 HA GLU A 281 30.081 45.028 13.694 1.00 0.00 H +ATOM 927 HB2 GLU A 281 32.230 45.162 14.915 1.00 0.00 H +ATOM 928 HB3 GLU A 281 31.494 46.189 16.139 1.00 0.00 H +ATOM 929 HG2 GLU A 281 31.723 43.866 16.907 1.00 0.00 H +ATOM 930 HG3 GLU A 281 30.045 44.387 16.888 1.00 0.00 H +ATOM 931 N GLU A 282 28.795 47.247 15.802 1.00 68.51 N +ATOM 932 CA GLU A 282 27.563 47.634 16.492 1.00 65.04 C +ATOM 933 C GLU A 282 26.461 48.046 15.501 1.00 62.24 C +ATOM 934 O GLU A 282 25.297 47.685 15.672 1.00 58.75 O +ATOM 935 CB GLU A 282 27.867 48.753 17.504 1.00 66.22 C +ATOM 936 CG GLU A 282 26.920 48.694 18.713 1.00 71.71 C +ATOM 937 CD GLU A 282 27.134 47.428 19.568 1.00 74.81 C +ATOM 938 OE1 GLU A 282 28.284 47.201 20.001 1.00 73.26 O +ATOM 939 OE2 GLU A 282 26.154 46.679 19.813 1.00 74.49 O +ATOM 940 H GLU A 282 29.593 47.858 15.861 1.00 0.00 H +ATOM 941 HA GLU A 282 27.197 46.760 17.031 1.00 0.00 H +ATOM 942 HB2 GLU A 282 28.892 48.661 17.863 1.00 0.00 H +ATOM 943 HB3 GLU A 282 27.777 49.724 17.016 1.00 0.00 H +ATOM 944 HG2 GLU A 282 27.096 49.575 19.332 1.00 0.00 H +ATOM 945 HG3 GLU A 282 25.889 48.743 18.361 1.00 0.00 H +ATOM 946 N PHE A 283 26.826 48.745 14.419 1.00 58.85 N +ATOM 947 CA PHE A 283 25.897 49.139 13.354 1.00 57.27 C +ATOM 948 C PHE A 283 25.272 47.919 12.656 1.00 59.11 C +ATOM 949 O PHE A 283 24.052 47.834 12.502 1.00 57.92 O +ATOM 950 CB PHE A 283 26.643 50.031 12.348 1.00 54.32 C +ATOM 951 CG PHE A 283 25.762 50.661 11.284 1.00 55.65 C +ATOM 952 CD1 PHE A 283 25.321 51.987 11.436 1.00 56.26 C +ATOM 953 CD2 PHE A 283 25.387 49.934 10.138 1.00 56.39 C +ATOM 954 CE1 PHE A 283 24.537 52.590 10.438 1.00 57.86 C +ATOM 955 CE2 PHE A 283 24.581 50.528 9.153 1.00 57.75 C +ATOM 956 CZ PHE A 283 24.166 51.862 9.296 1.00 56.56 C +ATOM 957 H PHE A 283 27.804 49.001 14.327 1.00 0.00 H +ATOM 958 HA PHE A 283 25.080 49.712 13.796 1.00 0.00 H +ATOM 959 HB2 PHE A 283 27.143 50.828 12.901 1.00 0.00 H +ATOM 960 HB3 PHE A 283 27.421 49.449 11.853 1.00 0.00 H +ATOM 961 HD1 PHE A 283 25.596 52.547 12.317 1.00 0.00 H +ATOM 962 HD2 PHE A 283 25.702 48.912 10.025 1.00 0.00 H +ATOM 963 HE1 PHE A 283 24.229 53.617 10.542 1.00 0.00 H +ATOM 964 HE2 PHE A 283 24.268 49.956 8.292 1.00 0.00 H +ATOM 965 HZ PHE A 283 23.562 52.329 8.531 1.00 0.00 H +ATOM 966 N LEU A 284 26.094 46.941 12.258 1.00 57.97 N +ATOM 967 CA LEU A 284 25.619 45.694 11.647 1.00 56.43 C +ATOM 968 C LEU A 284 24.746 44.896 12.619 1.00 53.73 C +ATOM 969 O LEU A 284 23.751 44.302 12.196 1.00 53.01 O +ATOM 970 CB LEU A 284 26.818 44.842 11.183 1.00 56.46 C +ATOM 971 CG LEU A 284 27.156 45.007 9.693 1.00 60.06 C +ATOM 972 CD1 LEU A 284 27.512 46.439 9.315 1.00 63.96 C +ATOM 973 CD2 LEU A 284 28.329 44.103 9.325 1.00 63.47 C +ATOM 974 H LEU A 284 27.091 47.046 12.433 1.00 0.00 H +ATOM 975 HA LEU A 284 24.989 45.933 10.789 1.00 0.00 H +ATOM 976 HB2 LEU A 284 27.694 45.064 11.794 1.00 0.00 H +ATOM 977 HB3 LEU A 284 26.578 43.790 11.343 1.00 0.00 H +ATOM 978 HG LEU A 284 26.293 44.702 9.102 1.00 0.00 H +ATOM 979 HD11 LEU A 284 27.828 46.471 8.274 1.00 0.00 H +ATOM 980 HD12 LEU A 284 26.638 47.069 9.427 1.00 0.00 H +ATOM 981 HD13 LEU A 284 28.305 46.802 9.961 1.00 0.00 H +ATOM 982 HD21 LEU A 284 28.539 44.184 8.260 1.00 0.00 H +ATOM 983 HD22 LEU A 284 29.213 44.392 9.894 1.00 0.00 H +ATOM 984 HD23 LEU A 284 28.082 43.069 9.559 1.00 0.00 H +ATOM 985 N LYS A 285 25.078 44.897 13.913 1.00 50.01 N +ATOM 986 CA LYS A 285 24.259 44.243 14.935 1.00 50.13 C +ATOM 987 C LYS A 285 22.888 44.896 15.096 1.00 48.51 C +ATOM 988 O LYS A 285 21.897 44.177 15.212 1.00 45.48 O +ATOM 989 CB LYS A 285 25.037 44.237 16.246 1.00 53.64 C +ATOM 990 CG LYS A 285 24.275 43.456 17.318 1.00 59.24 C +ATOM 991 CD LYS A 285 25.134 43.438 18.569 1.00 63.43 C +ATOM 992 CE LYS A 285 24.434 42.681 19.687 1.00 66.18 C +ATOM 993 NZ LYS A 285 25.294 42.768 20.884 1.00 67.20 N +ATOM 994 H LYS A 285 25.949 45.343 14.195 1.00 0.00 H +ATOM 995 HA LYS A 285 24.087 43.213 14.625 1.00 0.00 H +ATOM 996 HB2 LYS A 285 26.009 43.767 16.079 1.00 0.00 H +ATOM 997 HB3 LYS A 285 25.199 45.260 16.587 1.00 0.00 H +ATOM 998 HG2 LYS A 285 23.325 43.942 17.546 1.00 0.00 H +ATOM 999 HG3 LYS A 285 24.094 42.435 16.977 1.00 0.00 H +ATOM 1000 HD2 LYS A 285 26.094 42.966 18.343 1.00 0.00 H +ATOM 1001 HD3 LYS A 285 25.316 44.468 18.882 1.00 0.00 H +ATOM 1002 HE2 LYS A 285 23.463 43.150 19.872 1.00 0.00 H +ATOM 1003 HE3 LYS A 285 24.282 41.642 19.379 1.00 0.00 H +ATOM 1004 HZ1 LYS A 285 24.869 42.336 21.688 1.00 0.00 H +ATOM 1005 HZ2 LYS A 285 26.193 42.348 20.683 1.00 0.00 H +ATOM 1006 HZ3 LYS A 285 25.483 43.753 21.067 1.00 0.00 H +ATOM 1007 N GLU A 286 22.809 46.224 15.070 1.00 46.42 N +ATOM 1008 CA GLU A 286 21.538 46.956 15.085 1.00 43.23 C +ATOM 1009 C GLU A 286 20.684 46.554 13.875 1.00 41.75 C +ATOM 1010 O GLU A 286 19.532 46.139 14.027 1.00 39.37 O +ATOM 1011 CB GLU A 286 21.834 48.465 15.102 1.00 45.84 C +ATOM 1012 CG GLU A 286 20.627 49.348 15.463 1.00 48.48 C +ATOM 1013 CD GLU A 286 20.896 50.822 15.112 1.00 48.38 C +ATOM 1014 OE1 GLU A 286 22.073 51.246 15.091 1.00 54.00 O +ATOM 1015 OE2 GLU A 286 19.959 51.608 14.856 1.00 46.58 O +ATOM 1016 H GLU A 286 23.675 46.760 15.041 1.00 0.00 H +ATOM 1017 HA GLU A 286 20.982 46.701 15.988 1.00 0.00 H +ATOM 1018 HB2 GLU A 286 22.624 48.660 15.829 1.00 0.00 H +ATOM 1019 HB3 GLU A 286 22.207 48.757 14.120 1.00 0.00 H +ATOM 1020 HG2 GLU A 286 19.741 49.001 14.940 1.00 0.00 H +ATOM 1021 HG3 GLU A 286 20.430 49.253 16.532 1.00 0.00 H +ATOM 1022 N ALA A 287 21.281 46.581 12.677 1.00 40.04 N +ATOM 1023 CA ALA A 287 20.635 46.153 11.439 1.00 43.54 C +ATOM 1024 C ALA A 287 20.101 44.715 11.527 1.00 43.53 C +ATOM 1025 O ALA A 287 18.964 44.468 11.132 1.00 43.63 O +ATOM 1026 CB ALA A 287 21.626 46.304 10.277 1.00 40.83 C +ATOM 1027 H ALA A 287 22.233 46.938 12.629 1.00 0.00 H +ATOM 1028 HA ALA A 287 19.782 46.806 11.255 1.00 0.00 H +ATOM 1029 HB1 ALA A 287 21.130 46.061 9.340 1.00 0.00 H +ATOM 1030 HB2 ALA A 287 21.994 47.327 10.229 1.00 0.00 H +ATOM 1031 HB3 ALA A 287 22.476 45.637 10.411 1.00 0.00 H +ATOM 1032 N ALA A 288 20.886 43.772 12.058 1.00 39.76 N +ATOM 1033 CA ALA A 288 20.446 42.398 12.288 1.00 41.18 C +ATOM 1034 C ALA A 288 19.252 42.345 13.253 1.00 41.57 C +ATOM 1035 O ALA A 288 18.228 41.765 12.914 1.00 40.79 O +ATOM 1036 CB ALA A 288 21.636 41.564 12.780 1.00 42.62 C +ATOM 1037 H ALA A 288 21.826 44.032 12.344 1.00 0.00 H +ATOM 1038 HA ALA A 288 20.108 41.974 11.344 1.00 0.00 H +ATOM 1039 HB1 ALA A 288 21.326 40.526 12.907 1.00 0.00 H +ATOM 1040 HB2 ALA A 288 22.447 41.606 12.052 1.00 0.00 H +ATOM 1041 HB3 ALA A 288 21.995 41.948 13.734 1.00 0.00 H +ATOM 1042 N VAL A 289 19.330 43.027 14.401 1.00 41.14 N +ATOM 1043 CA VAL A 289 18.243 43.089 15.397 1.00 40.67 C +ATOM 1044 C VAL A 289 16.934 43.608 14.793 1.00 38.56 C +ATOM 1045 O VAL A 289 15.875 43.029 15.035 1.00 39.21 O +ATOM 1046 CB VAL A 289 18.680 43.945 16.605 1.00 46.12 C +ATOM 1047 CG1 VAL A 289 17.520 44.336 17.530 1.00 45.06 C +ATOM 1048 CG2 VAL A 289 19.703 43.178 17.455 1.00 49.75 C +ATOM 1049 H VAL A 289 20.190 43.534 14.599 1.00 0.00 H +ATOM 1050 HA VAL A 289 18.037 42.078 15.748 1.00 0.00 H +ATOM 1051 HB VAL A 289 19.146 44.863 16.253 1.00 0.00 H +ATOM 1052 HG11 VAL A 289 17.906 44.826 18.424 1.00 0.00 H +ATOM 1053 HG12 VAL A 289 16.861 45.042 17.024 1.00 0.00 H +ATOM 1054 HG13 VAL A 289 16.948 43.454 17.814 1.00 0.00 H +ATOM 1055 HG21 VAL A 289 20.090 43.832 18.235 1.00 0.00 H +ATOM 1056 HG22 VAL A 289 19.234 42.306 17.910 1.00 0.00 H +ATOM 1057 HG23 VAL A 289 20.535 42.845 16.838 1.00 0.00 H +ATOM 1058 N MET A 290 16.988 44.659 13.972 1.00 36.17 N +ATOM 1059 CA MET A 290 15.801 45.231 13.325 1.00 37.51 C +ATOM 1060 C MET A 290 15.135 44.292 12.311 1.00 39.07 C +ATOM 1061 O MET A 290 13.926 44.380 12.107 1.00 35.14 O +ATOM 1062 CB MET A 290 16.164 46.557 12.656 1.00 33.63 C +ATOM 1063 CG MET A 290 16.311 47.662 13.702 1.00 36.33 C +ATOM 1064 SD MET A 290 16.675 49.278 12.987 1.00 39.96 S +ATOM 1065 CE MET A 290 18.399 48.992 12.566 1.00 51.96 C +ATOM 1066 H MET A 290 17.890 45.108 13.829 1.00 0.00 H +ATOM 1067 HA MET A 290 15.054 45.434 14.091 1.00 0.00 H +ATOM 1068 HB2 MET A 290 17.086 46.449 12.082 1.00 0.00 H +ATOM 1069 HB3 MET A 290 15.364 46.847 11.976 1.00 0.00 H +ATOM 1070 HG2 MET A 290 15.373 47.744 14.253 1.00 0.00 H +ATOM 1071 HG3 MET A 290 17.101 47.401 14.408 1.00 0.00 H +ATOM 1072 HE1 MET A 290 18.952 49.921 12.708 1.00 0.00 H +ATOM 1073 HE2 MET A 290 18.809 48.243 13.225 1.00 0.00 H +ATOM 1074 HE3 MET A 290 18.470 48.642 11.538 1.00 0.00 H +ATOM 1075 N LYS A 291 15.882 43.363 11.699 1.00 36.43 N +ATOM 1076 CA LYS A 291 15.321 42.343 10.793 1.00 36.81 C +ATOM 1077 C LYS A 291 14.475 41.303 11.540 1.00 39.17 C +ATOM 1078 O LYS A 291 13.607 40.681 10.922 1.00 41.19 O +ATOM 1079 CB LYS A 291 16.458 41.655 10.013 1.00 34.17 C +ATOM 1080 CG LYS A 291 17.205 42.614 9.071 1.00 33.05 C +ATOM 1081 CD LYS A 291 18.498 41.990 8.524 1.00 35.08 C +ATOM 1082 CE LYS A 291 19.299 43.031 7.730 1.00 36.71 C +ATOM 1083 NZ LYS A 291 20.561 42.466 7.191 1.00 37.23 N +ATOM 1084 H LYS A 291 16.871 43.316 11.929 1.00 0.00 H +ATOM 1085 HA LYS A 291 14.649 42.831 10.087 1.00 0.00 H +ATOM 1086 HB2 LYS A 291 17.159 41.214 10.722 1.00 0.00 H +ATOM 1087 HB3 LYS A 291 16.042 40.840 9.420 1.00 0.00 H +ATOM 1088 HG2 LYS A 291 16.551 42.893 8.249 1.00 0.00 H +ATOM 1089 HG3 LYS A 291 17.443 43.532 9.591 1.00 0.00 H +ATOM 1090 HD2 LYS A 291 19.103 41.632 9.358 1.00 0.00 H +ATOM 1091 HD3 LYS A 291 18.253 41.143 7.881 1.00 0.00 H +ATOM 1092 HE2 LYS A 291 18.680 43.395 6.905 1.00 0.00 H +ATOM 1093 HE3 LYS A 291 19.518 43.875 8.391 1.00 0.00 H +ATOM 1094 HZ1 LYS A 291 21.097 43.156 6.681 1.00 0.00 H +ATOM 1095 HZ2 LYS A 291 21.138 42.064 7.912 1.00 0.00 H +ATOM 1096 HZ3 LYS A 291 20.362 41.729 6.509 1.00 0.00 H +ATOM 1097 N GLU A 292 14.695 41.141 12.848 1.00 41.09 N +ATOM 1098 CA GLU A 292 14.015 40.163 13.713 1.00 44.08 C +ATOM 1099 C GLU A 292 12.688 40.657 14.320 1.00 46.84 C +ATOM 1100 O GLU A 292 11.942 39.871 14.927 1.00 44.93 O +ATOM 1101 CB GLU A 292 14.949 39.752 14.869 1.00 51.61 C +ATOM 1102 CG GLU A 292 16.364 39.301 14.472 1.00 61.83 C +ATOM 1103 CD GLU A 292 16.385 38.284 13.321 1.00 70.84 C +ATOM 1104 OE1 GLU A 292 17.332 38.323 12.506 1.00 74.11 O +ATOM 1105 OE2 GLU A 292 15.440 37.460 13.273 1.00 73.85 O +ATOM 1106 H GLU A 292 15.462 41.663 13.254 1.00 0.00 H +ATOM 1107 HA GLU A 292 13.785 39.275 13.123 1.00 0.00 H +ATOM 1108 HB2 GLU A 292 15.041 40.584 15.567 1.00 0.00 H +ATOM 1109 HB3 GLU A 292 14.475 38.932 15.410 1.00 0.00 H +ATOM 1110 HG2 GLU A 292 16.942 40.180 14.210 1.00 0.00 H +ATOM 1111 HG3 GLU A 292 16.839 38.861 15.351 1.00 0.00 H +ATOM 1112 N ILE A 293 12.381 41.955 14.204 1.00 45.34 N +ATOM 1113 CA ILE A 293 11.237 42.595 14.865 1.00 43.04 C +ATOM 1114 C ILE A 293 10.305 43.303 13.878 1.00 39.79 C +ATOM 1115 O ILE A 293 10.727 43.959 12.933 1.00 41.36 O +ATOM 1116 CB ILE A 293 11.678 43.506 16.037 1.00 44.39 C +ATOM 1117 CG1 ILE A 293 12.615 44.643 15.588 1.00 42.85 C +ATOM 1118 CG2 ILE A 293 12.291 42.651 17.162 1.00 43.52 C +ATOM 1119 CD1 ILE A 293 13.078 45.562 16.725 1.00 38.44 C +ATOM 1120 H ILE A 293 13.008 42.548 13.669 1.00 0.00 H +ATOM 1121 HA ILE A 293 10.642 41.806 15.305 1.00 0.00 H +ATOM 1122 HB ILE A 293 10.783 43.978 16.443 1.00 0.00 H +ATOM 1123 HG12 ILE A 293 13.498 44.214 15.119 1.00 0.00 H +ATOM 1124 HG13 ILE A 293 12.102 45.257 14.848 1.00 0.00 H +ATOM 1125 HG21 ILE A 293 12.439 43.253 18.059 1.00 0.00 H +ATOM 1126 HG22 ILE A 293 11.633 41.827 17.418 1.00 0.00 H +ATOM 1127 HG23 ILE A 293 13.261 42.261 16.846 1.00 0.00 H +ATOM 1128 HD11 ILE A 293 13.613 46.412 16.301 1.00 0.00 H +ATOM 1129 HD12 ILE A 293 12.220 45.928 17.288 1.00 0.00 H +ATOM 1130 HD13 ILE A 293 13.757 45.031 17.392 1.00 0.00 H +ATOM 1131 N LYS A 294 8.997 43.161 14.110 1.00 38.02 N +ATOM 1132 CA LYS A 294 7.940 43.814 13.343 1.00 38.05 C +ATOM 1133 C LYS A 294 6.686 43.901 14.204 1.00 37.49 C +ATOM 1134 O LYS A 294 6.162 42.880 14.636 1.00 41.54 O +ATOM 1135 CB LYS A 294 7.676 43.013 12.058 1.00 39.82 C +ATOM 1136 CG LYS A 294 6.624 43.706 11.181 1.00 47.36 C +ATOM 1137 CD LYS A 294 6.312 42.881 9.929 1.00 53.53 C +ATOM 1138 CE LYS A 294 5.245 43.622 9.116 1.00 59.69 C +ATOM 1139 NZ LYS A 294 4.815 42.848 7.927 1.00 65.62 N +ATOM 1140 H LYS A 294 8.694 42.557 14.862 1.00 0.00 H +ATOM 1141 HA LYS A 294 8.267 44.823 13.079 1.00 0.00 H +ATOM 1142 HB2 LYS A 294 8.605 42.926 11.493 1.00 0.00 H +ATOM 1143 HB3 LYS A 294 7.335 42.010 12.319 1.00 0.00 H +ATOM 1144 HG2 LYS A 294 5.701 43.836 11.746 1.00 0.00 H +ATOM 1145 HG3 LYS A 294 6.996 44.689 10.887 1.00 0.00 H +ATOM 1146 HD2 LYS A 294 7.222 42.760 9.337 1.00 0.00 H +ATOM 1147 HD3 LYS A 294 5.939 41.900 10.233 1.00 0.00 H +ATOM 1148 HE2 LYS A 294 4.385 43.813 9.767 1.00 0.00 H +ATOM 1149 HE3 LYS A 294 5.649 44.594 8.814 1.00 0.00 H +ATOM 1150 HZ1 LYS A 294 4.105 43.363 7.419 1.00 0.00 H +ATOM 1151 HZ2 LYS A 294 5.598 42.681 7.310 1.00 0.00 H +ATOM 1152 HZ3 LYS A 294 4.418 41.961 8.211 1.00 0.00 H +ATOM 1153 N HIS A 295 6.185 45.111 14.400 1.00 39.05 N +ATOM 1154 CA HIS A 295 4.969 45.409 15.157 1.00 36.19 C +ATOM 1155 C HIS A 295 4.438 46.768 14.670 1.00 36.03 C +ATOM 1156 O HIS A 295 5.261 47.598 14.281 1.00 34.30 O +ATOM 1157 CB HIS A 295 5.328 45.415 16.652 1.00 33.78 C +ATOM 1158 CG HIS A 295 4.184 45.696 17.581 1.00 39.38 C +ATOM 1159 ND1 HIS A 295 3.675 46.963 17.819 1.00 35.33 N +ATOM 1160 CD2 HIS A 295 3.468 44.789 18.304 1.00 35.39 C +ATOM 1161 CE1 HIS A 295 2.671 46.808 18.697 1.00 34.05 C +ATOM 1162 NE2 HIS A 295 2.535 45.514 19.017 1.00 35.13 N +ATOM 1163 H HIS A 295 6.678 45.915 14.033 1.00 0.00 H +ATOM 1164 HA HIS A 295 4.219 44.638 14.981 1.00 0.00 H +ATOM 1165 HB2 HIS A 295 5.761 44.454 16.926 1.00 0.00 H +ATOM 1166 HB3 HIS A 295 6.070 46.191 16.823 1.00 0.00 H +ATOM 1167 HD2 HIS A 295 3.627 43.724 18.335 1.00 0.00 H +ATOM 1168 HE1 HIS A 295 2.066 47.608 19.111 1.00 0.00 H +ATOM 1169 HE2 HIS A 295 1.897 45.184 19.739 1.00 0.00 H +ATOM 1170 N PRO A 296 3.115 47.015 14.622 1.00 38.60 N +ATOM 1171 CA PRO A 296 2.567 48.296 14.160 1.00 34.76 C +ATOM 1172 C PRO A 296 3.097 49.524 14.919 1.00 31.90 C +ATOM 1173 O PRO A 296 3.169 50.600 14.332 1.00 29.90 O +ATOM 1174 CB PRO A 296 1.046 48.165 14.314 1.00 34.42 C +ATOM 1175 CG PRO A 296 0.874 47.070 15.364 1.00 40.77 C +ATOM 1176 CD PRO A 296 2.031 46.134 15.035 1.00 36.24 C +ATOM 1177 HA PRO A 296 2.809 48.436 13.106 1.00 0.00 H +ATOM 1178 HB2 PRO A 296 0.613 47.834 13.370 1.00 0.00 H +ATOM 1179 HB3 PRO A 296 0.579 49.099 14.632 1.00 0.00 H +ATOM 1180 HG2 PRO A 296 -0.091 46.571 15.281 1.00 0.00 H +ATOM 1181 HG3 PRO A 296 1.006 47.490 16.362 1.00 0.00 H +ATOM 1182 HD2 PRO A 296 1.756 45.486 14.203 1.00 0.00 H +ATOM 1183 HD3 PRO A 296 2.276 45.530 15.904 1.00 0.00 H +ATOM 1184 N ASN A 297 3.508 49.365 16.180 1.00 28.46 N +ATOM 1185 CA ASN A 297 4.020 50.424 17.052 1.00 31.31 C +ATOM 1186 C ASN A 297 5.540 50.348 17.296 1.00 31.59 C +ATOM 1187 O ASN A 297 6.046 50.936 18.250 1.00 29.62 O +ATOM 1188 CB ASN A 297 3.178 50.484 18.335 1.00 30.26 C +ATOM 1189 CG ASN A 297 1.711 50.675 18.021 1.00 35.25 C +ATOM 1190 OD1 ASN A 297 0.919 49.750 18.077 1.00 33.42 O +ATOM 1191 ND2 ASN A 297 1.327 51.864 17.621 1.00 30.25 N +ATOM 1192 H ASN A 297 3.390 48.455 16.608 1.00 0.00 H +ATOM 1193 HA ASN A 297 3.856 51.372 16.550 1.00 0.00 H +ATOM 1194 HB2 ASN A 297 3.291 49.565 18.901 1.00 0.00 H +ATOM 1195 HB3 ASN A 297 3.506 51.316 18.958 1.00 0.00 H +ATOM 1196 HD21 ASN A 297 1.977 52.644 17.637 1.00 0.00 H +ATOM 1197 HD22 ASN A 297 0.351 52.019 17.441 1.00 0.00 H +ATOM 1198 N LEU A 298 6.292 49.663 16.429 1.00 31.76 N +ATOM 1199 CA LEU A 298 7.752 49.770 16.345 1.00 30.17 C +ATOM 1200 C LEU A 298 8.126 50.380 14.999 1.00 29.35 C +ATOM 1201 O LEU A 298 7.518 50.034 13.985 1.00 31.76 O +ATOM 1202 CB LEU A 298 8.418 48.394 16.531 1.00 34.10 C +ATOM 1203 CG LEU A 298 8.357 47.883 17.977 1.00 37.93 C +ATOM 1204 CD1 LEU A 298 8.760 46.414 18.040 1.00 44.49 C +ATOM 1205 CD2 LEU A 298 9.324 48.638 18.889 1.00 42.06 C +ATOM 1206 H LEU A 298 5.828 49.216 15.647 1.00 0.00 H +ATOM 1207 HA LEU A 298 8.119 50.452 17.110 1.00 0.00 H +ATOM 1208 HB2 LEU A 298 7.922 47.685 15.868 1.00 0.00 H +ATOM 1209 HB3 LEU A 298 9.464 48.458 16.225 1.00 0.00 H +ATOM 1210 HG LEU A 298 7.340 47.977 18.353 1.00 0.00 H +ATOM 1211 HD11 LEU A 298 8.541 46.066 19.043 1.00 0.00 H +ATOM 1212 HD12 LEU A 298 8.188 45.828 17.328 1.00 0.00 H +ATOM 1213 HD13 LEU A 298 9.820 46.301 17.825 1.00 0.00 H +ATOM 1214 HD21 LEU A 298 9.195 48.306 19.918 1.00 0.00 H +ATOM 1215 HD22 LEU A 298 10.354 48.469 18.578 1.00 0.00 H +ATOM 1216 HD23 LEU A 298 9.126 49.701 18.832 1.00 0.00 H +ATOM 1217 N VAL A 299 9.124 51.269 14.986 1.00 29.86 N +ATOM 1218 CA VAL A 299 9.607 51.886 13.742 1.00 29.74 C +ATOM 1219 C VAL A 299 9.977 50.801 12.726 1.00 32.64 C +ATOM 1220 O VAL A 299 10.709 49.855 13.026 1.00 34.18 O +ATOM 1221 CB VAL A 299 10.757 52.876 14.002 1.00 31.93 C +ATOM 1222 CG1 VAL A 299 12.037 52.217 14.536 1.00 31.67 C +ATOM 1223 CG2 VAL A 299 11.101 53.656 12.731 1.00 27.08 C +ATOM 1224 H VAL A 299 9.581 51.501 15.862 1.00 0.00 H +ATOM 1225 HA VAL A 299 8.777 52.456 13.320 1.00 0.00 H +ATOM 1226 HB VAL A 299 10.410 53.593 14.747 1.00 0.00 H +ATOM 1227 HG11 VAL A 299 12.767 52.987 14.778 1.00 0.00 H +ATOM 1228 HG12 VAL A 299 11.816 51.644 15.435 1.00 0.00 H +ATOM 1229 HG13 VAL A 299 12.474 51.555 13.790 1.00 0.00 H +ATOM 1230 HG21 VAL A 299 11.851 54.414 12.955 1.00 0.00 H +ATOM 1231 HG22 VAL A 299 11.497 52.983 11.975 1.00 0.00 H +ATOM 1232 HG23 VAL A 299 10.209 54.149 12.344 1.00 0.00 H +ATOM 1233 N GLN A 300 9.412 50.897 11.527 1.00 36.89 N +ATOM 1234 CA GLN A 300 9.530 49.852 10.525 1.00 34.35 C +ATOM 1235 C GLN A 300 10.833 49.955 9.727 1.00 32.38 C +ATOM 1236 O GLN A 300 11.037 50.909 8.975 1.00 28.78 O +ATOM 1237 CB GLN A 300 8.293 49.886 9.619 1.00 38.24 C +ATOM 1238 CG GLN A 300 8.351 48.788 8.554 1.00 45.76 C +ATOM 1239 CD GLN A 300 7.006 48.554 7.884 1.00 58.64 C +ATOM 1240 OE1 GLN A 300 6.260 49.443 7.529 1.00 54.86 O +ATOM 1241 NE2 GLN A 300 6.637 47.315 7.647 1.00 62.71 N +ATOM 1242 H GLN A 300 8.740 51.645 11.362 1.00 0.00 H +ATOM 1243 HA GLN A 300 9.529 48.892 11.041 1.00 0.00 H +ATOM 1244 HB2 GLN A 300 7.408 49.738 10.238 1.00 0.00 H +ATOM 1245 HB3 GLN A 300 8.218 50.856 9.128 1.00 0.00 H +ATOM 1246 HG2 GLN A 300 9.075 49.060 7.789 1.00 0.00 H +ATOM 1247 HG3 GLN A 300 8.677 47.859 9.021 1.00 0.00 H +ATOM 1248 HE21 GLN A 300 7.304 46.588 7.801 1.00 0.00 H +ATOM 1249 HE22 GLN A 300 5.790 47.251 7.115 1.00 0.00 H +ATOM 1250 N LEU A 301 11.667 48.914 9.809 1.00 32.68 N +ATOM 1251 CA LEU A 301 12.750 48.669 8.854 1.00 33.23 C +ATOM 1252 C LEU A 301 12.174 48.492 7.439 1.00 36.25 C +ATOM 1253 O LEU A 301 11.281 47.669 7.224 1.00 31.07 O +ATOM 1254 CB LEU A 301 13.549 47.424 9.289 1.00 31.96 C +ATOM 1255 CG LEU A 301 14.719 47.060 8.351 1.00 33.28 C +ATOM 1256 CD1 LEU A 301 15.871 48.054 8.482 1.00 33.89 C +ATOM 1257 CD2 LEU A 301 15.253 45.666 8.671 1.00 32.55 C +ATOM 1258 H LEU A 301 11.492 48.219 10.517 1.00 0.00 H +ATOM 1259 HA LEU A 301 13.410 49.537 8.858 1.00 0.00 H +ATOM 1260 HB2 LEU A 301 13.934 47.585 10.296 1.00 0.00 H +ATOM 1261 HB3 LEU A 301 12.863 46.576 9.327 1.00 0.00 H +ATOM 1262 HG LEU A 301 14.380 47.049 7.316 1.00 0.00 H +ATOM 1263 HD11 LEU A 301 16.679 47.775 7.809 1.00 0.00 H +ATOM 1264 HD12 LEU A 301 15.542 49.056 8.218 1.00 0.00 H +ATOM 1265 HD13 LEU A 301 16.243 48.066 9.506 1.00 0.00 H +ATOM 1266 HD21 LEU A 301 16.052 45.412 7.977 1.00 0.00 H +ATOM 1267 HD22 LEU A 301 15.638 45.637 9.689 1.00 0.00 H +ATOM 1268 HD23 LEU A 301 14.453 44.935 8.569 1.00 0.00 H +ATOM 1269 N LEU A 302 12.711 49.239 6.475 1.00 35.26 N +ATOM 1270 CA LEU A 302 12.374 49.133 5.052 1.00 35.73 C +ATOM 1271 C LEU A 302 13.480 48.460 4.231 1.00 39.80 C +ATOM 1272 O LEU A 302 13.180 47.808 3.231 1.00 37.37 O +ATOM 1273 CB LEU A 302 12.049 50.530 4.495 1.00 34.10 C +ATOM 1274 CG LEU A 302 10.829 51.216 5.135 1.00 34.54 C +ATOM 1275 CD1 LEU A 302 10.594 52.558 4.443 1.00 32.15 C +ATOM 1276 CD2 LEU A 302 9.550 50.388 4.998 1.00 36.35 C +ATOM 1277 H LEU A 302 13.422 49.912 6.741 1.00 0.00 H +ATOM 1278 HA LEU A 302 11.497 48.498 4.931 1.00 0.00 H +ATOM 1279 HB2 LEU A 302 12.922 51.170 4.631 1.00 0.00 H +ATOM 1280 HB3 LEU A 302 11.871 50.435 3.423 1.00 0.00 H +ATOM 1281 HG LEU A 302 11.022 51.394 6.191 1.00 0.00 H +ATOM 1282 HD11 LEU A 302 9.739 53.056 4.895 1.00 0.00 H +ATOM 1283 HD12 LEU A 302 11.472 53.192 4.571 1.00 0.00 H +ATOM 1284 HD13 LEU A 302 10.407 52.412 3.381 1.00 0.00 H +ATOM 1285 HD21 LEU A 302 8.712 50.942 5.424 1.00 0.00 H +ATOM 1286 HD22 LEU A 302 9.349 50.177 3.949 1.00 0.00 H +ATOM 1287 HD23 LEU A 302 9.647 49.455 5.549 1.00 0.00 H +ATOM 1288 N GLY A 303 14.739 48.586 4.650 1.00 37.46 N +ATOM 1289 CA GLY A 303 15.873 47.976 3.965 1.00 39.94 C +ATOM 1290 C GLY A 303 17.211 48.396 4.557 1.00 42.93 C +ATOM 1291 O GLY A 303 17.278 49.227 5.464 1.00 39.55 O +ATOM 1292 H GLY A 303 14.936 49.169 5.457 1.00 0.00 H +ATOM 1293 HA2 GLY A 303 15.793 46.891 4.027 1.00 0.00 H +ATOM 1294 HA3 GLY A 303 15.861 48.257 2.912 1.00 0.00 H +ATOM 1295 N VAL A 304 18.284 47.811 4.040 1.00 43.17 N +ATOM 1296 CA VAL A 304 19.665 48.094 4.441 1.00 45.73 C +ATOM 1297 C VAL A 304 20.567 48.167 3.214 1.00 47.37 C +ATOM 1298 O VAL A 304 20.260 47.598 2.170 1.00 46.95 O +ATOM 1299 CB VAL A 304 20.204 47.058 5.454 1.00 43.53 C +ATOM 1300 CG1 VAL A 304 19.340 46.978 6.718 1.00 46.51 C +ATOM 1301 CG2 VAL A 304 20.331 45.644 4.877 1.00 46.43 C +ATOM 1302 H VAL A 304 18.155 47.142 3.282 1.00 0.00 H +ATOM 1303 HA VAL A 304 19.700 49.070 4.922 1.00 0.00 H +ATOM 1304 HB VAL A 304 21.199 47.379 5.762 1.00 0.00 H +ATOM 1305 HG11 VAL A 304 19.826 46.340 7.452 1.00 0.00 H +ATOM 1306 HG12 VAL A 304 19.224 47.974 7.144 1.00 0.00 H +ATOM 1307 HG13 VAL A 304 18.358 46.568 6.487 1.00 0.00 H +ATOM 1308 HG21 VAL A 304 20.767 44.984 5.623 1.00 0.00 H +ATOM 1309 HG22 VAL A 304 19.359 45.267 4.571 1.00 0.00 H +ATOM 1310 HG23 VAL A 304 21.000 45.651 4.018 1.00 0.00 H +ATOM 1311 N CYS A 305 21.706 48.831 3.363 1.00 48.86 N +ATOM 1312 CA CYS A 305 22.815 48.753 2.416 1.00 52.92 C +ATOM 1313 C CYS A 305 24.072 48.414 3.218 1.00 54.98 C +ATOM 1314 O CYS A 305 24.909 49.282 3.449 1.00 53.49 O +ATOM 1315 CB CYS A 305 22.963 50.055 1.600 1.00 55.07 C +ATOM 1316 SG CYS A 305 21.414 50.607 0.821 1.00 53.92 S +ATOM 1317 H CYS A 305 21.867 49.295 4.251 1.00 0.00 H +ATOM 1318 HA CYS A 305 22.642 47.931 1.717 1.00 0.00 H +ATOM 1319 HB2 CYS A 305 23.358 50.851 2.229 1.00 0.00 H +ATOM 1320 HB3 CYS A 305 23.694 49.868 0.813 1.00 0.00 H +ATOM 1321 HG CYS A 305 21.933 50.933 -0.368 1.00 0.00 H +ATOM 1322 N THR A 306 24.163 47.179 3.711 1.00 58.21 N +ATOM 1323 CA THR A 306 25.276 46.677 4.543 1.00 63.84 C +ATOM 1324 C THR A 306 26.206 45.742 3.770 1.00 69.89 C +ATOM 1325 O THR A 306 26.997 45.000 4.351 1.00 69.00 O +ATOM 1326 CB THR A 306 24.775 46.043 5.851 1.00 61.24 C +ATOM 1327 OG1 THR A 306 23.684 45.164 5.655 1.00 62.30 O +ATOM 1328 CG2 THR A 306 24.311 47.123 6.833 1.00 60.57 C +ATOM 1329 H THR A 306 23.462 46.498 3.416 1.00 0.00 H +ATOM 1330 HA THR A 306 25.903 47.519 4.832 1.00 0.00 H +ATOM 1331 HB THR A 306 25.587 45.495 6.329 1.00 0.00 H +ATOM 1332 HG1 THR A 306 23.803 44.632 4.833 1.00 0.00 H +ATOM 1333 HG21 THR A 306 23.913 46.648 7.730 1.00 0.00 H +ATOM 1334 HG22 THR A 306 25.161 47.741 7.118 1.00 0.00 H +ATOM 1335 HG23 THR A 306 23.541 47.748 6.382 1.00 0.00 H +ATOM 1336 N ARG A 307 26.126 45.784 2.435 1.00 74.98 N +ATOM 1337 CA ARG A 307 27.030 45.064 1.539 1.00 81.68 C +ATOM 1338 C ARG A 307 28.399 45.729 1.402 1.00 83.80 C +ATOM 1339 O ARG A 307 29.414 45.047 1.477 1.00 83.37 O +ATOM 1340 CB ARG A 307 26.336 44.905 0.173 1.00 85.14 C +ATOM 1341 CG ARG A 307 26.963 43.830 -0.730 1.00 91.42 C +ATOM 1342 CD ARG A 307 26.467 42.410 -0.416 1.00 95.61 C +ATOM 1343 NE ARG A 307 26.894 41.933 0.913 1.00 99.22 N +ATOM 1344 CZ ARG A 307 26.390 40.918 1.590 1.00100.78 C +ATOM 1345 NH1 ARG A 307 25.543 40.082 1.051 1.00100.95 N +ATOM 1346 NH2 ARG A 307 26.731 40.732 2.833 1.00101.65 N +ATOM 1347 H ARG A 307 25.317 46.247 2.041 1.00 0.00 H +ATOM 1348 HA ARG A 307 27.212 44.100 1.995 1.00 0.00 H +ATOM 1349 HB2 ARG A 307 25.284 44.657 0.325 1.00 0.00 H +ATOM 1350 HB3 ARG A 307 26.370 45.862 -0.352 1.00 0.00 H +ATOM 1351 HG2 ARG A 307 26.683 44.056 -1.760 1.00 0.00 H +ATOM 1352 HG3 ARG A 307 28.050 43.866 -0.671 1.00 0.00 H +ATOM 1353 HD2 ARG A 307 25.377 42.409 -0.478 1.00 0.00 H +ATOM 1354 HD3 ARG A 307 26.858 41.736 -1.180 1.00 0.00 H +ATOM 1355 HE ARG A 307 27.599 42.484 1.377 1.00 0.00 H +ATOM 1356 HH11 ARG A 307 25.215 40.271 0.123 1.00 0.00 H +ATOM 1357 HH12 ARG A 307 25.069 39.385 1.602 1.00 0.00 H +ATOM 1358 HH21 ARG A 307 27.259 41.448 3.306 1.00 0.00 H +ATOM 1359 HH22 ARG A 307 26.267 40.030 3.378 1.00 0.00 H +ATOM 1360 N GLU A 308 28.407 47.043 1.204 1.00 84.91 N +ATOM 1361 CA GLU A 308 29.582 47.867 0.895 1.00 85.91 C +ATOM 1362 C GLU A 308 29.425 49.235 1.581 1.00 84.27 C +ATOM 1363 O GLU A 308 28.296 49.734 1.642 1.00 83.82 O +ATOM 1364 CB GLU A 308 29.691 48.102 -0.621 1.00 88.44 C +ATOM 1365 CG GLU A 308 29.791 46.833 -1.488 1.00 94.47 C +ATOM 1366 CD GLU A 308 29.266 47.052 -2.911 1.00 98.64 C +ATOM 1367 OE1 GLU A 308 28.170 47.646 -3.037 1.00100.43 O +ATOM 1368 OE2 GLU A 308 29.945 46.582 -3.849 1.00100.21 O +ATOM 1369 H GLU A 308 27.519 47.515 1.195 1.00 0.00 H +ATOM 1370 HA GLU A 308 30.483 47.364 1.236 1.00 0.00 H +ATOM 1371 HB2 GLU A 308 28.812 48.676 -0.910 1.00 0.00 H +ATOM 1372 HB3 GLU A 308 30.563 48.725 -0.821 1.00 0.00 H +ATOM 1373 HG2 GLU A 308 30.831 46.503 -1.504 1.00 0.00 H +ATOM 1374 HG3 GLU A 308 29.204 46.024 -1.061 1.00 0.00 H +ATOM 1375 N PRO A 309 30.487 49.865 2.111 1.00 82.20 N +ATOM 1376 CA PRO A 309 30.384 51.214 2.663 1.00 79.18 C +ATOM 1377 C PRO A 309 29.983 52.260 1.601 1.00 74.74 C +ATOM 1378 O PRO A 309 30.268 52.069 0.417 1.00 73.53 O +ATOM 1379 CB PRO A 309 31.753 51.514 3.282 1.00 79.98 C +ATOM 1380 CG PRO A 309 32.301 50.124 3.596 1.00 81.49 C +ATOM 1381 CD PRO A 309 31.788 49.295 2.422 1.00 81.87 C +ATOM 1382 HA PRO A 309 29.644 51.182 3.459 1.00 0.00 H +ATOM 1383 HB2 PRO A 309 31.667 52.126 4.180 1.00 0.00 H +ATOM 1384 HB3 PRO A 309 32.399 52.002 2.549 1.00 0.00 H +ATOM 1385 HG2 PRO A 309 31.867 49.760 4.528 1.00 0.00 H +ATOM 1386 HG3 PRO A 309 33.390 50.124 3.650 1.00 0.00 H +ATOM 1387 HD2 PRO A 309 31.716 48.248 2.716 1.00 0.00 H +ATOM 1388 HD3 PRO A 309 32.453 49.409 1.564 1.00 0.00 H +ATOM 1389 N PRO A 310 29.346 53.383 1.988 1.00 71.89 N +ATOM 1390 CA PRO A 310 28.848 53.710 3.329 1.00 68.73 C +ATOM 1391 C PRO A 310 27.637 52.851 3.707 1.00 65.13 C +ATOM 1392 O PRO A 310 26.741 52.650 2.889 1.00 64.84 O +ATOM 1393 CB PRO A 310 28.471 55.199 3.282 1.00 69.64 C +ATOM 1394 CG PRO A 310 29.205 55.730 2.051 1.00 72.03 C +ATOM 1395 CD PRO A 310 29.177 54.529 1.115 1.00 71.40 C +ATOM 1396 HA PRO A 310 29.646 53.573 4.057 1.00 0.00 H +ATOM 1397 HB2 PRO A 310 28.784 55.721 4.187 1.00 0.00 H +ATOM 1398 HB3 PRO A 310 27.396 55.316 3.136 1.00 0.00 H +ATOM 1399 HG2 PRO A 310 30.237 55.971 2.314 1.00 0.00 H +ATOM 1400 HG3 PRO A 310 28.704 56.596 1.618 1.00 0.00 H +ATOM 1401 HD2 PRO A 310 29.982 54.602 0.383 1.00 0.00 H +ATOM 1402 HD3 PRO A 310 28.212 54.467 0.612 1.00 0.00 H +ATOM 1403 N PHE A 311 27.580 52.320 4.926 1.00 60.80 N +ATOM 1404 CA PHE A 311 26.460 51.456 5.308 1.00 58.88 C +ATOM 1405 C PHE A 311 25.185 52.239 5.594 1.00 55.00 C +ATOM 1406 O PHE A 311 25.238 53.245 6.293 1.00 51.84 O +ATOM 1407 CB PHE A 311 26.838 50.544 6.476 1.00 61.48 C +ATOM 1408 CG PHE A 311 27.936 49.536 6.192 1.00 66.39 C +ATOM 1409 CD1 PHE A 311 28.694 49.022 7.259 1.00 68.62 C +ATOM 1410 CD2 PHE A 311 28.169 49.045 4.889 1.00 69.06 C +ATOM 1411 CE1 PHE A 311 29.684 48.053 7.014 1.00 69.33 C +ATOM 1412 CE2 PHE A 311 29.146 48.066 4.661 1.00 71.13 C +ATOM 1413 CZ PHE A 311 29.912 47.575 5.720 1.00 69.02 C +ATOM 1414 H PHE A 311 28.302 52.518 5.600 1.00 0.00 H +ATOM 1415 HA PHE A 311 26.229 50.831 4.458 1.00 0.00 H +ATOM 1416 HB2 PHE A 311 27.121 51.160 7.332 1.00 0.00 H +ATOM 1417 HB3 PHE A 311 25.953 49.974 6.752 1.00 0.00 H +ATOM 1418 HD1 PHE A 311 28.512 49.359 8.269 1.00 0.00 H +ATOM 1419 HD2 PHE A 311 27.580 49.376 4.050 1.00 0.00 H +ATOM 1420 HE1 PHE A 311 30.270 47.647 7.813 1.00 0.00 H +ATOM 1421 HE2 PHE A 311 29.290 47.650 3.678 1.00 0.00 H +ATOM 1422 HZ PHE A 311 30.656 46.811 5.545 1.00 0.00 H +ATOM 1423 N TYR A 312 24.047 51.761 5.081 1.00 50.78 N +ATOM 1424 CA TYR A 312 22.727 52.352 5.331 1.00 45.58 C +ATOM 1425 C TYR A 312 21.809 51.412 6.110 1.00 46.07 C +ATOM 1426 O TYR A 312 21.800 50.202 5.882 1.00 43.96 O +ATOM 1427 CB TYR A 312 22.008 52.755 4.033 1.00 46.09 C +ATOM 1428 CG TYR A 312 22.602 53.852 3.164 1.00 43.06 C +ATOM 1429 CD1 TYR A 312 22.023 54.094 1.901 1.00 46.04 C +ATOM 1430 CD2 TYR A 312 23.644 54.688 3.617 1.00 46.12 C +ATOM 1431 CE1 TYR A 312 22.487 55.150 1.095 1.00 49.30 C +ATOM 1432 CE2 TYR A 312 24.123 55.734 2.810 1.00 47.40 C +ATOM 1433 CZ TYR A 312 23.541 55.968 1.548 1.00 51.68 C +ATOM 1434 OH TYR A 312 24.019 56.964 0.759 1.00 59.35 O +ATOM 1435 H TYR A 312 24.099 50.910 4.536 1.00 0.00 H +ATOM 1436 HA TYR A 312 22.849 53.250 5.932 1.00 0.00 H +ATOM 1437 HB2 TYR A 312 21.865 51.863 3.431 1.00 0.00 H +ATOM 1438 HB3 TYR A 312 21.010 53.094 4.309 1.00 0.00 H +ATOM 1439 HD1 TYR A 312 21.199 53.479 1.564 1.00 0.00 H +ATOM 1440 HD2 TYR A 312 24.076 54.562 4.597 1.00 0.00 H +ATOM 1441 HE1 TYR A 312 22.031 55.352 0.137 1.00 0.00 H +ATOM 1442 HE2 TYR A 312 24.925 56.361 3.172 1.00 0.00 H +ATOM 1443 HH TYR A 312 24.623 57.532 1.243 1.00 0.00 H +ATOM 1444 N ILE A 313 20.961 52.004 6.944 1.00 44.59 N +ATOM 1445 CA ILE A 313 19.754 51.396 7.505 1.00 38.94 C +ATOM 1446 C ILE A 313 18.610 52.354 7.194 1.00 40.63 C +ATOM 1447 O ILE A 313 18.678 53.533 7.554 1.00 40.12 O +ATOM 1448 CB ILE A 313 19.908 51.169 9.020 1.00 36.35 C +ATOM 1449 CG1 ILE A 313 20.987 50.106 9.313 1.00 30.56 C +ATOM 1450 CG2 ILE A 313 18.572 50.770 9.667 1.00 32.34 C +ATOM 1451 CD1 ILE A 313 21.433 50.077 10.778 1.00 28.65 C +ATOM 1452 H ILE A 313 21.092 52.997 7.118 1.00 0.00 H +ATOM 1453 HA ILE A 313 19.552 50.438 7.023 1.00 0.00 H +ATOM 1454 HB ILE A 313 20.222 52.114 9.464 1.00 0.00 H +ATOM 1455 HG12 ILE A 313 20.624 49.119 9.026 1.00 0.00 H +ATOM 1456 HG13 ILE A 313 21.868 50.315 8.714 1.00 0.00 H +ATOM 1457 HG21 ILE A 313 18.686 50.818 10.744 1.00 0.00 H +ATOM 1458 HG22 ILE A 313 17.772 51.467 9.423 1.00 0.00 H +ATOM 1459 HG23 ILE A 313 18.280 49.765 9.361 1.00 0.00 H +ATOM 1460 HD11 ILE A 313 22.367 49.526 10.862 1.00 0.00 H +ATOM 1461 HD12 ILE A 313 21.596 51.088 11.148 1.00 0.00 H +ATOM 1462 HD13 ILE A 313 20.690 49.577 11.387 1.00 0.00 H +ATOM 1463 N ILE A 314 17.579 51.854 6.518 1.00 37.19 N +ATOM 1464 CA ILE A 314 16.448 52.657 6.062 1.00 36.89 C +ATOM 1465 C ILE A 314 15.190 52.241 6.805 1.00 36.98 C +ATOM 1466 O ILE A 314 14.812 51.067 6.795 1.00 34.48 O +ATOM 1467 CB ILE A 314 16.270 52.564 4.535 1.00 35.83 C +ATOM 1468 CG1 ILE A 314 17.574 52.951 3.807 1.00 38.96 C +ATOM 1469 CG2 ILE A 314 15.141 53.508 4.083 1.00 30.95 C +ATOM 1470 CD1 ILE A 314 18.421 51.751 3.372 1.00 42.05 C +ATOM 1471 H ILE A 314 17.576 50.865 6.281 1.00 0.00 H +ATOM 1472 HA ILE A 314 16.640 53.701 6.301 1.00 0.00 H +ATOM 1473 HB ILE A 314 15.988 51.546 4.261 1.00 0.00 H +ATOM 1474 HG12 ILE A 314 17.310 53.506 2.918 1.00 0.00 H +ATOM 1475 HG13 ILE A 314 18.175 53.614 4.428 1.00 0.00 H +ATOM 1476 HG21 ILE A 314 15.013 53.443 3.003 1.00 0.00 H +ATOM 1477 HG22 ILE A 314 14.195 53.234 4.548 1.00 0.00 H +ATOM 1478 HG23 ILE A 314 15.385 54.533 4.361 1.00 0.00 H +ATOM 1479 HD11 ILE A 314 19.225 52.091 2.720 1.00 0.00 H +ATOM 1480 HD12 ILE A 314 18.860 51.261 4.240 1.00 0.00 H +ATOM 1481 HD13 ILE A 314 17.808 51.034 2.833 1.00 0.00 H +ATOM 1482 N THR A 315 14.512 53.222 7.388 1.00 37.45 N +ATOM 1483 CA THR A 315 13.203 53.056 8.024 1.00 36.03 C +ATOM 1484 C THR A 315 12.181 53.982 7.382 1.00 36.77 C +ATOM 1485 O THR A 315 12.522 54.889 6.617 1.00 33.63 O +ATOM 1486 CB THR A 315 13.248 53.295 9.543 1.00 34.61 C +ATOM 1487 OG1 THR A 315 13.462 54.653 9.858 1.00 32.38 O +ATOM 1488 CG2 THR A 315 14.326 52.461 10.237 1.00 36.12 C +ATOM 1489 H THR A 315 14.871 54.171 7.314 1.00 0.00 H +ATOM 1490 HA THR A 315 12.860 52.036 7.874 1.00 0.00 H +ATOM 1491 HB THR A 315 12.284 53.009 9.957 1.00 0.00 H +ATOM 1492 HG1 THR A 315 12.646 55.147 9.673 1.00 0.00 H +ATOM 1493 HG21 THR A 315 14.230 52.574 11.316 1.00 0.00 H +ATOM 1494 HG22 THR A 315 14.201 51.411 9.981 1.00 0.00 H +ATOM 1495 HG23 THR A 315 15.318 52.793 9.935 1.00 0.00 H +ATOM 1496 N GLU A 316 10.910 53.780 7.714 1.00 36.95 N +ATOM 1497 CA GLU A 316 9.880 54.791 7.464 1.00 39.64 C +ATOM 1498 C GLU A 316 10.270 56.151 8.077 1.00 38.83 C +ATOM 1499 O GLU A 316 11.031 56.223 9.049 1.00 36.84 O +ATOM 1500 CB GLU A 316 8.522 54.305 7.994 1.00 35.62 C +ATOM 1501 CG GLU A 316 8.508 54.165 9.522 1.00 44.15 C +ATOM 1502 CD GLU A 316 7.229 53.516 10.046 1.00 48.29 C +ATOM 1503 OE1 GLU A 316 7.322 52.691 10.982 1.00 45.12 O +ATOM 1504 OE2 GLU A 316 6.114 53.802 9.561 1.00 46.43 O +ATOM 1505 H GLU A 316 10.683 52.999 8.320 1.00 0.00 H +ATOM 1506 HA GLU A 316 9.788 54.931 6.387 1.00 0.00 H +ATOM 1507 HB2 GLU A 316 7.748 55.012 7.692 1.00 0.00 H +ATOM 1508 HB3 GLU A 316 8.292 53.341 7.540 1.00 0.00 H +ATOM 1509 HG2 GLU A 316 9.363 53.564 9.837 1.00 0.00 H +ATOM 1510 HG3 GLU A 316 8.608 55.152 9.975 1.00 0.00 H +ATOM 1511 N PHE A 317 9.739 57.228 7.498 1.00 40.75 N +ATOM 1512 CA PHE A 317 9.797 58.571 8.064 1.00 43.41 C +ATOM 1513 C PHE A 317 8.452 58.897 8.718 1.00 42.73 C +ATOM 1514 O PHE A 317 7.405 58.702 8.105 1.00 44.97 O +ATOM 1515 CB PHE A 317 10.152 59.575 6.963 1.00 43.36 C +ATOM 1516 CG PHE A 317 10.249 61.000 7.458 1.00 47.40 C +ATOM 1517 CD1 PHE A 317 11.397 61.424 8.153 1.00 49.36 C +ATOM 1518 CD2 PHE A 317 9.174 61.888 7.271 1.00 47.67 C +ATOM 1519 CE1 PHE A 317 11.461 62.733 8.665 1.00 49.52 C +ATOM 1520 CE2 PHE A 317 9.252 63.202 7.763 1.00 46.05 C +ATOM 1521 CZ PHE A 317 10.397 63.624 8.458 1.00 45.20 C +ATOM 1522 H PHE A 317 9.088 57.099 6.737 1.00 0.00 H +ATOM 1523 HA PHE A 317 10.574 58.619 8.828 1.00 0.00 H +ATOM 1524 HB2 PHE A 317 11.111 59.299 6.528 1.00 0.00 H +ATOM 1525 HB3 PHE A 317 9.400 59.523 6.174 1.00 0.00 H +ATOM 1526 HD1 PHE A 317 12.217 60.741 8.312 1.00 0.00 H +ATOM 1527 HD2 PHE A 317 8.279 61.559 6.763 1.00 0.00 H +ATOM 1528 HE1 PHE A 317 12.311 63.059 9.240 1.00 0.00 H +ATOM 1529 HE2 PHE A 317 8.423 63.883 7.630 1.00 0.00 H +ATOM 1530 HZ PHE A 317 10.442 64.630 8.851 1.00 0.00 H +ATOM 1531 N MET A 318 8.475 59.379 9.959 1.00 42.01 N +ATOM 1532 CA MET A 318 7.268 59.676 10.734 1.00 37.92 C +ATOM 1533 C MET A 318 7.023 61.187 10.748 1.00 39.19 C +ATOM 1534 O MET A 318 7.858 61.936 11.259 1.00 34.76 O +ATOM 1535 CB MET A 318 7.435 59.111 12.147 1.00 40.54 C +ATOM 1536 CG MET A 318 7.564 57.576 12.160 1.00 47.22 C +ATOM 1537 SD MET A 318 6.014 56.661 11.956 1.00 51.11 S +ATOM 1538 CE MET A 318 5.228 57.005 13.552 1.00 47.41 C +ATOM 1539 H MET A 318 9.365 59.598 10.378 1.00 0.00 H +ATOM 1540 HA MET A 318 6.402 59.189 10.280 1.00 0.00 H +ATOM 1541 HB2 MET A 318 8.336 59.548 12.562 1.00 0.00 H +ATOM 1542 HB3 MET A 318 6.595 59.416 12.766 1.00 0.00 H +ATOM 1543 HG2 MET A 318 8.253 57.261 11.377 1.00 0.00 H +ATOM 1544 HG3 MET A 318 8.000 57.260 13.102 1.00 0.00 H +ATOM 1545 HE1 MET A 318 4.230 56.566 13.577 1.00 0.00 H +ATOM 1546 HE2 MET A 318 5.832 56.590 14.359 1.00 0.00 H +ATOM 1547 HE3 MET A 318 5.146 58.076 13.700 1.00 0.00 H +ATOM 1548 N THR A 319 5.886 61.614 10.185 1.00 37.84 N +ATOM 1549 CA THR A 319 5.559 63.016 9.859 1.00 40.01 C +ATOM 1550 C THR A 319 5.870 64.023 10.971 1.00 36.83 C +ATOM 1551 O THR A 319 6.447 65.069 10.687 1.00 38.09 O +ATOM 1552 CB THR A 319 4.065 63.134 9.489 1.00 40.70 C +ATOM 1553 OG1 THR A 319 3.736 62.269 8.425 1.00 46.49 O +ATOM 1554 CG2 THR A 319 3.651 64.539 9.058 1.00 39.92 C +ATOM 1555 H THR A 319 5.277 60.926 9.764 1.00 0.00 H +ATOM 1556 HA THR A 319 6.140 63.313 8.988 1.00 0.00 H +ATOM 1557 HB THR A 319 3.468 62.849 10.355 1.00 0.00 H +ATOM 1558 HG1 THR A 319 2.772 62.361 8.298 1.00 0.00 H +ATOM 1559 HG21 THR A 319 2.606 64.530 8.744 1.00 0.00 H +ATOM 1560 HG22 THR A 319 3.738 65.233 9.893 1.00 0.00 H +ATOM 1561 HG23 THR A 319 4.277 64.879 8.234 1.00 0.00 H +ATOM 1562 N TYR A 320 5.513 63.721 12.223 1.00 34.84 N +ATOM 1563 CA TYR A 320 5.569 64.680 13.334 1.00 35.68 C +ATOM 1564 C TYR A 320 6.810 64.552 14.230 1.00 33.49 C +ATOM 1565 O TYR A 320 6.877 65.187 15.280 1.00 32.24 O +ATOM 1566 CB TYR A 320 4.258 64.618 14.124 1.00 38.03 C +ATOM 1567 CG TYR A 320 3.063 65.048 13.302 1.00 40.26 C +ATOM 1568 CD1 TYR A 320 2.204 64.091 12.731 1.00 43.64 C +ATOM 1569 CD2 TYR A 320 2.851 66.419 13.066 1.00 44.06 C +ATOM 1570 CE1 TYR A 320 1.130 64.509 11.923 1.00 50.14 C +ATOM 1571 CE2 TYR A 320 1.769 66.839 12.273 1.00 48.80 C +ATOM 1572 CZ TYR A 320 0.903 65.883 11.706 1.00 51.39 C +ATOM 1573 OH TYR A 320 -0.156 66.300 10.969 1.00 60.07 O +ATOM 1574 H TYR A 320 5.126 62.807 12.424 1.00 0.00 H +ATOM 1575 HA TYR A 320 5.630 65.685 12.913 1.00 0.00 H +ATOM 1576 HB2 TYR A 320 4.105 63.607 14.495 1.00 0.00 H +ATOM 1577 HB3 TYR A 320 4.327 65.280 14.985 1.00 0.00 H +ATOM 1578 HD1 TYR A 320 2.368 63.042 12.916 1.00 0.00 H +ATOM 1579 HD2 TYR A 320 3.517 67.151 13.502 1.00 0.00 H +ATOM 1580 HE1 TYR A 320 0.466 63.800 11.457 1.00 0.00 H +ATOM 1581 HE2 TYR A 320 1.598 67.889 12.102 1.00 0.00 H +ATOM 1582 HH TYR A 320 -0.370 67.216 11.121 1.00 0.00 H +ATOM 1583 N GLY A 321 7.820 63.778 13.824 1.00 32.07 N +ATOM 1584 CA GLY A 321 9.080 63.696 14.566 1.00 32.17 C +ATOM 1585 C GLY A 321 8.954 62.985 15.916 1.00 31.09 C +ATOM 1586 O GLY A 321 8.145 62.067 16.067 1.00 31.74 O +ATOM 1587 H GLY A 321 7.719 63.267 12.955 1.00 0.00 H +ATOM 1588 HA2 GLY A 321 9.816 63.165 13.966 1.00 0.00 H +ATOM 1589 HA3 GLY A 321 9.447 64.706 14.742 1.00 0.00 H +ATOM 1590 N ASN A 322 9.831 63.324 16.869 1.00 33.28 N +ATOM 1591 CA ASN A 322 9.881 62.634 18.160 1.00 30.98 C +ATOM 1592 C ASN A 322 8.741 63.051 19.103 1.00 30.73 C +ATOM 1593 O ASN A 322 8.289 64.193 19.099 1.00 29.15 O +ATOM 1594 CB ASN A 322 11.264 62.758 18.827 1.00 32.64 C +ATOM 1595 CG ASN A 322 11.511 64.117 19.454 1.00 28.88 C +ATOM 1596 OD1 ASN A 322 11.057 64.356 20.559 1.00 34.28 O +ATOM 1597 ND2 ASN A 322 12.233 65.003 18.810 1.00 29.47 N +ATOM 1598 H ASN A 322 10.375 64.164 16.750 1.00 0.00 H +ATOM 1599 HA ASN A 322 9.729 61.582 17.945 1.00 0.00 H +ATOM 1600 HB2 ASN A 322 11.317 62.025 19.632 1.00 0.00 H +ATOM 1601 HB3 ASN A 322 12.047 62.510 18.129 1.00 0.00 H +ATOM 1602 HD21 ASN A 322 12.712 64.819 17.951 1.00 0.00 H +ATOM 1603 HD22 ASN A 322 12.352 65.927 19.252 1.00 0.00 H +ATOM 1604 N LEU A 323 8.309 62.124 19.960 1.00 31.92 N +ATOM 1605 CA LEU A 323 7.198 62.336 20.887 1.00 29.50 C +ATOM 1606 C LEU A 323 7.480 63.417 21.940 1.00 32.60 C +ATOM 1607 O LEU A 323 6.545 64.090 22.363 1.00 31.46 O +ATOM 1608 CB LEU A 323 6.842 60.989 21.543 1.00 27.79 C +ATOM 1609 CG LEU A 323 5.719 61.038 22.595 1.00 29.00 C +ATOM 1610 CD1 LEU A 323 4.374 61.416 21.982 1.00 24.70 C +ATOM 1611 CD2 LEU A 323 5.579 59.671 23.260 1.00 30.34 C +ATOM 1612 H LEU A 323 8.744 61.210 19.926 1.00 0.00 H +ATOM 1613 HA LEU A 323 6.340 62.678 20.310 1.00 0.00 H +ATOM 1614 HB2 LEU A 323 6.570 60.277 20.763 1.00 0.00 H +ATOM 1615 HB3 LEU A 323 7.733 60.626 22.043 1.00 0.00 H +ATOM 1616 HG LEU A 323 5.975 61.751 23.374 1.00 0.00 H +ATOM 1617 HD11 LEU A 323 3.612 61.436 22.758 1.00 0.00 H +ATOM 1618 HD12 LEU A 323 4.429 62.408 21.537 1.00 0.00 H +ATOM 1619 HD13 LEU A 323 4.086 60.695 21.219 1.00 0.00 H +ATOM 1620 HD21 LEU A 323 4.789 59.712 24.009 1.00 0.00 H +ATOM 1621 HD22 LEU A 323 5.324 58.921 22.513 1.00 0.00 H +ATOM 1622 HD23 LEU A 323 6.512 59.402 23.749 1.00 0.00 H +ATOM 1623 N LEU A 324 8.731 63.583 22.387 1.00 32.28 N +ATOM 1624 CA LEU A 324 9.054 64.560 23.431 1.00 29.65 C +ATOM 1625 C LEU A 324 8.772 65.994 22.966 1.00 31.92 C +ATOM 1626 O LEU A 324 8.081 66.733 23.665 1.00 31.46 O +ATOM 1627 CB LEU A 324 10.511 64.384 23.897 1.00 32.57 C +ATOM 1628 CG LEU A 324 10.946 65.377 24.991 1.00 31.99 C +ATOM 1629 CD1 LEU A 324 10.072 65.263 26.242 1.00 27.01 C +ATOM 1630 CD2 LEU A 324 12.393 65.085 25.398 1.00 28.73 C +ATOM 1631 H LEU A 324 9.483 63.111 21.907 1.00 0.00 H +ATOM 1632 HA LEU A 324 8.392 64.368 24.275 1.00 0.00 H +ATOM 1633 HB2 LEU A 324 10.633 63.372 24.276 1.00 0.00 H +ATOM 1634 HB3 LEU A 324 11.178 64.512 23.046 1.00 0.00 H +ATOM 1635 HG LEU A 324 10.898 66.398 24.615 1.00 0.00 H +ATOM 1636 HD11 LEU A 324 10.475 65.871 27.046 1.00 0.00 H +ATOM 1637 HD12 LEU A 324 9.065 65.612 26.021 1.00 0.00 H +ATOM 1638 HD13 LEU A 324 10.029 64.228 26.581 1.00 0.00 H +ATOM 1639 HD21 LEU A 324 12.716 65.812 26.138 1.00 0.00 H +ATOM 1640 HD22 LEU A 324 12.459 64.083 25.820 1.00 0.00 H +ATOM 1641 HD23 LEU A 324 13.032 65.163 24.518 1.00 0.00 H +ATOM 1642 N ASP A 325 9.281 66.366 21.795 1.00 27.40 N +ATOM 1643 CA ASP A 325 9.027 67.682 21.206 1.00 37.16 C +ATOM 1644 C ASP A 325 7.574 67.810 20.728 1.00 35.39 C +ATOM 1645 O ASP A 325 6.941 68.832 20.988 1.00 35.86 O +ATOM 1646 CB ASP A 325 10.054 67.969 20.104 1.00 35.98 C +ATOM 1647 CG ASP A 325 11.501 67.979 20.625 1.00 41.86 C +ATOM 1648 OD1 ASP A 325 11.725 68.300 21.823 1.00 42.47 O +ATOM 1649 OD2 ASP A 325 12.395 67.607 19.828 1.00 46.46 O +ATOM 1650 H ASP A 325 9.868 65.715 21.282 1.00 0.00 H +ATOM 1651 HA ASP A 325 9.170 68.442 21.973 1.00 0.00 H +ATOM 1652 HB2 ASP A 325 9.953 67.217 19.321 1.00 0.00 H +ATOM 1653 HB3 ASP A 325 9.838 68.942 19.666 1.00 0.00 H +ATOM 1654 N TYR A 326 6.979 66.741 20.176 1.00 33.68 N +ATOM 1655 CA TYR A 326 5.556 66.743 19.814 1.00 30.58 C +ATOM 1656 C TYR A 326 4.651 67.087 21.006 1.00 31.75 C +ATOM 1657 O TYR A 326 3.803 67.967 20.902 1.00 31.20 O +ATOM 1658 CB TYR A 326 5.145 65.392 19.216 1.00 33.28 C +ATOM 1659 CG TYR A 326 3.689 65.357 18.791 1.00 35.76 C +ATOM 1660 CD1 TYR A 326 3.323 65.955 17.572 1.00 37.96 C +ATOM 1661 CD2 TYR A 326 2.700 64.785 19.620 1.00 37.37 C +ATOM 1662 CE1 TYR A 326 1.977 65.969 17.168 1.00 42.13 C +ATOM 1663 CE2 TYR A 326 1.348 64.806 19.224 1.00 40.29 C +ATOM 1664 CZ TYR A 326 0.987 65.404 17.995 1.00 41.42 C +ATOM 1665 OH TYR A 326 -0.308 65.452 17.600 1.00 50.11 O +ATOM 1666 H TYR A 326 7.541 65.926 19.951 1.00 0.00 H +ATOM 1667 HA TYR A 326 5.400 67.514 19.058 1.00 0.00 H +ATOM 1668 HB2 TYR A 326 5.771 65.186 18.346 1.00 0.00 H +ATOM 1669 HB3 TYR A 326 5.320 64.609 19.949 1.00 0.00 H +ATOM 1670 HD1 TYR A 326 4.081 66.415 16.952 1.00 0.00 H +ATOM 1671 HD2 TYR A 326 2.980 64.338 20.564 1.00 0.00 H +ATOM 1672 HE1 TYR A 326 1.685 66.422 16.232 1.00 0.00 H +ATOM 1673 HE2 TYR A 326 0.590 64.362 19.850 1.00 0.00 H +ATOM 1674 HH TYR A 326 -0.938 65.452 18.322 1.00 0.00 H +ATOM 1675 N LEU A 327 4.851 66.449 22.166 1.00 30.34 N +ATOM 1676 CA LEU A 327 4.087 66.740 23.388 1.00 33.30 C +ATOM 1677 C LEU A 327 4.238 68.197 23.854 1.00 35.04 C +ATOM 1678 O LEU A 327 3.297 68.762 24.411 1.00 32.74 O +ATOM 1679 CB LEU A 327 4.577 65.817 24.518 1.00 36.35 C +ATOM 1680 CG LEU A 327 4.080 64.366 24.463 1.00 35.86 C +ATOM 1681 CD1 LEU A 327 4.944 63.513 25.394 1.00 38.63 C +ATOM 1682 CD2 LEU A 327 2.627 64.246 24.926 1.00 37.88 C +ATOM 1683 H LEU A 327 5.580 65.744 22.205 1.00 0.00 H +ATOM 1684 HA LEU A 327 3.026 66.573 23.202 1.00 0.00 H +ATOM 1685 HB2 LEU A 327 5.669 65.825 24.511 1.00 0.00 H +ATOM 1686 HB3 LEU A 327 4.266 66.238 25.470 1.00 0.00 H +ATOM 1687 HG LEU A 327 4.159 63.979 23.450 1.00 0.00 H +ATOM 1688 HD11 LEU A 327 4.608 62.479 25.361 1.00 0.00 H +ATOM 1689 HD12 LEU A 327 5.980 63.555 25.060 1.00 0.00 H +ATOM 1690 HD13 LEU A 327 4.883 63.891 26.414 1.00 0.00 H +ATOM 1691 HD21 LEU A 327 2.346 63.197 24.962 1.00 0.00 H +ATOM 1692 HD22 LEU A 327 2.505 64.666 25.924 1.00 0.00 H +ATOM 1693 HD23 LEU A 327 1.969 64.773 24.236 1.00 0.00 H +ATOM 1694 N ARG A 328 5.420 68.791 23.662 1.00 31.16 N +ATOM 1695 CA ARG A 328 5.727 70.172 24.065 1.00 29.95 C +ATOM 1696 C ARG A 328 5.128 71.210 23.121 1.00 28.22 C +ATOM 1697 O ARG A 328 4.790 72.303 23.573 1.00 27.91 O +ATOM 1698 CB ARG A 328 7.248 70.346 24.124 1.00 29.20 C +ATOM 1699 CG ARG A 328 7.852 69.575 25.298 1.00 35.19 C +ATOM 1700 CD ARG A 328 9.371 69.521 25.160 1.00 32.64 C +ATOM 1701 NE ARG A 328 9.960 68.930 26.366 1.00 42.52 N +ATOM 1702 CZ ARG A 328 11.234 68.768 26.625 1.00 39.78 C +ATOM 1703 NH1 ARG A 328 12.157 69.078 25.757 1.00 37.72 N +ATOM 1704 NH2 ARG A 328 11.571 68.272 27.782 1.00 39.05 N +ATOM 1705 H ARG A 328 6.127 68.272 23.153 1.00 0.00 H +ATOM 1706 HA ARG A 328 5.296 70.364 25.046 1.00 0.00 H +ATOM 1707 HB2 ARG A 328 7.686 70.004 23.187 1.00 0.00 H +ATOM 1708 HB3 ARG A 328 7.487 71.404 24.239 1.00 0.00 H +ATOM 1709 HG2 ARG A 328 7.579 70.077 26.227 1.00 0.00 H +ATOM 1710 HG3 ARG A 328 7.460 68.561 25.329 1.00 0.00 H +ATOM 1711 HD2 ARG A 328 9.623 68.918 24.283 1.00 0.00 H +ATOM 1712 HD3 ARG A 328 9.753 70.533 25.015 1.00 0.00 H +ATOM 1713 HE ARG A 328 9.311 68.590 27.066 1.00 0.00 H +ATOM 1714 HH11 ARG A 328 11.848 69.286 24.811 1.00 0.00 H +ATOM 1715 HH12 ARG A 328 13.118 68.869 25.916 1.00 0.00 H +ATOM 1716 HH21 ARG A 328 10.806 67.980 28.384 1.00 0.00 H +ATOM 1717 HH22 ARG A 328 12.525 68.126 28.034 1.00 0.00 H +ATOM 1718 N GLU A 329 5.023 70.877 21.839 1.00 28.84 N +ATOM 1719 CA GLU A 329 4.602 71.783 20.765 1.00 32.10 C +ATOM 1720 C GLU A 329 3.145 71.583 20.308 1.00 31.72 C +ATOM 1721 O GLU A 329 2.639 72.376 19.513 1.00 35.43 O +ATOM 1722 CB GLU A 329 5.575 71.635 19.581 1.00 33.88 C +ATOM 1723 CG GLU A 329 7.000 72.094 19.940 1.00 46.24 C +ATOM 1724 CD GLU A 329 8.032 71.802 18.840 1.00 48.22 C +ATOM 1725 OE1 GLU A 329 7.655 71.799 17.645 1.00 53.88 O +ATOM 1726 OE2 GLU A 329 9.222 71.661 19.206 1.00 52.09 O +ATOM 1727 H GLU A 329 5.436 69.993 21.554 1.00 0.00 H +ATOM 1728 HA GLU A 329 4.667 72.812 21.117 1.00 0.00 H +ATOM 1729 HB2 GLU A 329 5.593 70.590 19.266 1.00 0.00 H +ATOM 1730 HB3 GLU A 329 5.214 72.238 18.748 1.00 0.00 H +ATOM 1731 HG2 GLU A 329 6.976 73.169 20.137 1.00 0.00 H +ATOM 1732 HG3 GLU A 329 7.323 71.603 20.859 1.00 0.00 H +ATOM 1733 N CYS A 330 2.450 70.545 20.785 1.00 31.37 N +ATOM 1734 CA CYS A 330 1.114 70.211 20.297 1.00 35.50 C +ATOM 1735 C CYS A 330 0.011 71.202 20.703 1.00 36.50 C +ATOM 1736 O CYS A 330 0.041 71.894 21.727 1.00 36.53 O +ATOM 1737 CB CYS A 330 0.727 68.778 20.697 1.00 31.09 C +ATOM 1738 SG CYS A 330 0.435 68.637 22.488 1.00 39.07 S +ATOM 1739 H CYS A 330 2.923 69.874 21.377 1.00 0.00 H +ATOM 1740 HA CYS A 330 1.171 70.236 19.207 1.00 0.00 H +ATOM 1741 HB2 CYS A 330 -0.185 68.505 20.167 1.00 0.00 H +ATOM 1742 HB3 CYS A 330 1.508 68.085 20.383 1.00 0.00 H +ATOM 1743 HG CYS A 330 0.263 67.312 22.513 1.00 0.00 H +ATOM 1744 N ASN A 331 -1.060 71.175 19.911 1.00 37.27 N +ATOM 1745 CA ASN A 331 -2.348 71.724 20.295 1.00 36.92 C +ATOM 1746 C ASN A 331 -2.962 70.847 21.401 1.00 35.95 C +ATOM 1747 O ASN A 331 -3.503 69.779 21.120 1.00 35.13 O +ATOM 1748 CB ASN A 331 -3.219 71.775 19.028 1.00 34.49 C +ATOM 1749 CG ASN A 331 -4.634 72.243 19.298 1.00 34.75 C +ATOM 1750 OD1 ASN A 331 -4.998 72.628 20.400 1.00 32.34 O +ATOM 1751 ND2 ASN A 331 -5.477 72.207 18.297 1.00 31.96 N +ATOM 1752 H ASN A 331 -1.027 70.589 19.091 1.00 0.00 H +ATOM 1753 HA ASN A 331 -2.216 72.737 20.679 1.00 0.00 H +ATOM 1754 HB2 ASN A 331 -2.765 72.452 18.306 1.00 0.00 H +ATOM 1755 HB3 ASN A 331 -3.268 70.783 18.577 1.00 0.00 H +ATOM 1756 HD21 ASN A 331 -5.204 71.737 17.444 1.00 0.00 H +ATOM 1757 HD22 ASN A 331 -6.432 72.437 18.492 1.00 0.00 H +ATOM 1758 N ARG A 332 -2.923 71.298 22.659 1.00 35.52 N +ATOM 1759 CA ARG A 332 -3.477 70.534 23.797 1.00 37.72 C +ATOM 1760 C ARG A 332 -4.998 70.331 23.765 1.00 39.47 C +ATOM 1761 O ARG A 332 -5.500 69.481 24.488 1.00 37.66 O +ATOM 1762 CB ARG A 332 -3.075 71.175 25.128 1.00 37.75 C +ATOM 1763 CG ARG A 332 -1.556 71.253 25.305 1.00 34.35 C +ATOM 1764 CD ARG A 332 -1.246 71.571 26.767 1.00 35.19 C +ATOM 1765 NE ARG A 332 0.200 71.729 26.977 1.00 40.25 N +ATOM 1766 CZ ARG A 332 0.809 71.779 28.144 1.00 40.09 C +ATOM 1767 NH1 ARG A 332 0.153 71.697 29.270 1.00 39.85 N +ATOM 1768 NH2 ARG A 332 2.105 71.888 28.200 1.00 39.11 N +ATOM 1769 H ARG A 332 -2.367 72.123 22.838 1.00 0.00 H +ATOM 1770 HA ARG A 332 -3.063 69.521 23.772 1.00 0.00 H +ATOM 1771 HB2 ARG A 332 -3.505 72.175 25.200 1.00 0.00 H +ATOM 1772 HB3 ARG A 332 -3.490 70.564 25.934 1.00 0.00 H +ATOM 1773 HG2 ARG A 332 -1.102 70.299 25.038 1.00 0.00 H +ATOM 1774 HG3 ARG A 332 -1.147 72.032 24.661 1.00 0.00 H +ATOM 1775 HD2 ARG A 332 -1.760 72.491 27.049 1.00 0.00 H +ATOM 1776 HD3 ARG A 332 -1.619 70.749 27.381 1.00 0.00 H +ATOM 1777 HE ARG A 332 0.779 71.700 26.150 1.00 0.00 H +ATOM 1778 HH11 ARG A 332 -0.827 71.480 29.214 1.00 0.00 H +ATOM 1779 HH12 ARG A 332 0.659 71.606 30.128 1.00 0.00 H +ATOM 1780 HH21 ARG A 332 2.632 71.841 27.339 1.00 0.00 H +ATOM 1781 HH22 ARG A 332 2.591 71.785 29.070 1.00 0.00 H +ATOM 1782 N GLN A 333 -5.735 71.100 22.957 1.00 39.42 N +ATOM 1783 CA GLN A 333 -7.164 70.837 22.732 1.00 45.53 C +ATOM 1784 C GLN A 333 -7.365 69.611 21.835 1.00 45.65 C +ATOM 1785 O GLN A 333 -8.318 68.859 22.008 1.00 47.79 O +ATOM 1786 CB GLN A 333 -7.841 72.070 22.108 1.00 45.54 C +ATOM 1787 CG GLN A 333 -7.827 73.289 23.041 1.00 45.50 C +ATOM 1788 CD GLN A 333 -8.675 73.053 24.286 1.00 47.72 C +ATOM 1789 OE1 GLN A 333 -9.816 72.643 24.216 1.00 49.89 O +ATOM 1790 NE2 GLN A 333 -8.165 73.306 25.471 1.00 48.21 N +ATOM 1791 H GLN A 333 -5.268 71.755 22.344 1.00 0.00 H +ATOM 1792 HA GLN A 333 -7.652 70.610 23.683 1.00 0.00 H +ATOM 1793 HB2 GLN A 333 -7.352 72.328 21.172 1.00 0.00 H +ATOM 1794 HB3 GLN A 333 -8.876 71.821 21.871 1.00 0.00 H +ATOM 1795 HG2 GLN A 333 -6.804 73.534 23.325 1.00 0.00 H +ATOM 1796 HG3 GLN A 333 -8.239 74.145 22.509 1.00 0.00 H +ATOM 1797 HE21 GLN A 333 -7.226 73.625 25.581 1.00 0.00 H +ATOM 1798 HE22 GLN A 333 -8.777 73.109 26.248 1.00 0.00 H +ATOM 1799 N GLU A 334 -6.456 69.399 20.883 1.00 43.73 N +ATOM 1800 CA GLU A 334 -6.451 68.223 20.015 1.00 48.48 C +ATOM 1801 C GLU A 334 -5.855 67.008 20.739 1.00 48.44 C +ATOM 1802 O GLU A 334 -6.488 65.958 20.824 1.00 44.32 O +ATOM 1803 CB GLU A 334 -5.672 68.583 18.745 1.00 52.34 C +ATOM 1804 CG GLU A 334 -5.584 67.458 17.714 1.00 61.40 C +ATOM 1805 CD GLU A 334 -4.425 67.724 16.754 1.00 68.17 C +ATOM 1806 OE1 GLU A 334 -4.373 68.854 16.213 1.00 72.20 O +ATOM 1807 OE2 GLU A 334 -3.585 66.803 16.624 1.00 70.17 O +ATOM 1808 H GLU A 334 -5.653 70.010 20.839 1.00 0.00 H +ATOM 1809 HA GLU A 334 -7.474 67.966 19.735 1.00 0.00 H +ATOM 1810 HB2 GLU A 334 -6.138 69.450 18.277 1.00 0.00 H +ATOM 1811 HB3 GLU A 334 -4.660 68.861 19.032 1.00 0.00 H +ATOM 1812 HG2 GLU A 334 -5.418 66.505 18.215 1.00 0.00 H +ATOM 1813 HG3 GLU A 334 -6.526 67.393 17.167 1.00 0.00 H +ATOM 1814 N VAL A 335 -4.657 67.159 21.314 1.00 46.04 N +ATOM 1815 CA VAL A 335 -3.969 66.125 22.105 1.00 44.57 C +ATOM 1816 C VAL A 335 -4.518 66.113 23.536 1.00 47.58 C +ATOM 1817 O VAL A 335 -3.832 66.458 24.493 1.00 50.06 O +ATOM 1818 CB VAL A 335 -2.435 66.286 22.042 1.00 42.30 C +ATOM 1819 CG1 VAL A 335 -1.692 65.119 22.712 1.00 37.67 C +ATOM 1820 CG2 VAL A 335 -1.948 66.332 20.587 1.00 35.84 C +ATOM 1821 H VAL A 335 -4.203 68.061 21.217 1.00 0.00 H +ATOM 1822 HA VAL A 335 -4.210 65.157 21.666 1.00 0.00 H +ATOM 1823 HB VAL A 335 -2.148 67.216 22.532 1.00 0.00 H +ATOM 1824 HG11 VAL A 335 -0.617 65.279 22.647 1.00 0.00 H +ATOM 1825 HG12 VAL A 335 -1.958 65.047 23.764 1.00 0.00 H +ATOM 1826 HG13 VAL A 335 -1.945 64.182 22.219 1.00 0.00 H +ATOM 1827 HG21 VAL A 335 -0.861 66.341 20.558 1.00 0.00 H +ATOM 1828 HG22 VAL A 335 -2.316 65.458 20.048 1.00 0.00 H +ATOM 1829 HG23 VAL A 335 -2.316 67.232 20.094 1.00 0.00 H +ATOM 1830 N SER A 336 -5.796 65.766 23.669 1.00 48.33 N +ATOM 1831 CA SER A 336 -6.510 65.697 24.948 1.00 48.76 C +ATOM 1832 C SER A 336 -6.167 64.432 25.759 1.00 49.69 C +ATOM 1833 O SER A 336 -5.369 63.591 25.341 1.00 47.48 O +ATOM 1834 CB SER A 336 -8.013 65.795 24.670 1.00 51.37 C +ATOM 1835 OG SER A 336 -8.451 64.652 23.965 1.00 55.41 O +ATOM 1836 H SER A 336 -6.307 65.545 22.821 1.00 0.00 H +ATOM 1837 HA SER A 336 -6.227 66.563 25.547 1.00 0.00 H +ATOM 1838 HB2 SER A 336 -8.563 65.877 25.608 1.00 0.00 H +ATOM 1839 HB3 SER A 336 -8.210 66.688 24.073 1.00 0.00 H +ATOM 1840 HG SER A 336 -8.854 64.951 23.142 1.00 0.00 H +ATOM 1841 N ALA A 337 -6.787 64.266 26.934 1.00 49.59 N +ATOM 1842 CA ALA A 337 -6.529 63.145 27.846 1.00 51.26 C +ATOM 1843 C ALA A 337 -6.720 61.757 27.197 1.00 50.70 C +ATOM 1844 O ALA A 337 -5.891 60.869 27.398 1.00 52.27 O +ATOM 1845 CB ALA A 337 -7.436 63.311 29.071 1.00 56.49 C +ATOM 1846 H ALA A 337 -7.457 64.961 27.225 1.00 0.00 H +ATOM 1847 HA ALA A 337 -5.492 63.203 28.177 1.00 0.00 H +ATOM 1848 HB1 ALA A 337 -7.239 62.509 29.783 1.00 0.00 H +ATOM 1849 HB2 ALA A 337 -7.239 64.265 29.559 1.00 0.00 H +ATOM 1850 HB3 ALA A 337 -8.485 63.267 28.777 1.00 0.00 H +ATOM 1851 N VAL A 338 -7.756 61.582 26.367 1.00 47.72 N +ATOM 1852 CA VAL A 338 -7.991 60.332 25.616 1.00 45.61 C +ATOM 1853 C VAL A 338 -6.874 60.051 24.604 1.00 44.76 C +ATOM 1854 O VAL A 338 -6.481 58.900 24.418 1.00 41.38 O +ATOM 1855 CB VAL A 338 -9.385 60.336 24.951 1.00 43.00 C +ATOM 1856 CG1 VAL A 338 -9.622 61.523 24.010 1.00 46.44 C +ATOM 1857 CG2 VAL A 338 -9.652 59.050 24.162 1.00 45.73 C +ATOM 1858 H VAL A 338 -8.402 62.347 26.236 1.00 0.00 H +ATOM 1859 HA VAL A 338 -7.981 59.506 26.327 1.00 0.00 H +ATOM 1860 HB VAL A 338 -10.129 60.394 25.747 1.00 0.00 H +ATOM 1861 HG11 VAL A 338 -10.616 61.447 23.570 1.00 0.00 H +ATOM 1862 HG12 VAL A 338 -9.586 62.450 24.576 1.00 0.00 H +ATOM 1863 HG13 VAL A 338 -8.886 61.544 23.208 1.00 0.00 H +ATOM 1864 HG21 VAL A 338 -10.695 59.020 23.849 1.00 0.00 H +ATOM 1865 HG22 VAL A 338 -9.018 58.995 23.278 1.00 0.00 H +ATOM 1866 HG23 VAL A 338 -9.461 58.183 24.797 1.00 0.00 H +ATOM 1867 N VAL A 339 -6.300 61.095 23.996 1.00 43.59 N +ATOM 1868 CA VAL A 339 -5.160 60.960 23.078 1.00 40.06 C +ATOM 1869 C VAL A 339 -3.891 60.584 23.842 1.00 41.67 C +ATOM 1870 O VAL A 339 -3.169 59.683 23.421 1.00 38.69 O +ATOM 1871 CB VAL A 339 -4.940 62.236 22.244 1.00 41.82 C +ATOM 1872 CG1 VAL A 339 -3.754 62.072 21.288 1.00 35.36 C +ATOM 1873 CG2 VAL A 339 -6.188 62.571 21.421 1.00 37.80 C +ATOM 1874 H VAL A 339 -6.612 62.027 24.237 1.00 0.00 H +ATOM 1875 HA VAL A 339 -5.371 60.147 22.385 1.00 0.00 H +ATOM 1876 HB VAL A 339 -4.723 63.073 22.904 1.00 0.00 H +ATOM 1877 HG11 VAL A 339 -3.654 62.965 20.672 1.00 0.00 H +ATOM 1878 HG12 VAL A 339 -2.825 61.935 21.839 1.00 0.00 H +ATOM 1879 HG13 VAL A 339 -3.918 61.212 20.640 1.00 0.00 H +ATOM 1880 HG21 VAL A 339 -5.981 63.418 20.768 1.00 0.00 H +ATOM 1881 HG22 VAL A 339 -6.471 61.719 20.803 1.00 0.00 H +ATOM 1882 HG23 VAL A 339 -7.013 62.841 22.076 1.00 0.00 H +ATOM 1883 N LEU A 340 -3.623 61.207 24.995 1.00 38.96 N +ATOM 1884 CA LEU A 340 -2.494 60.821 25.855 1.00 40.04 C +ATOM 1885 C LEU A 340 -2.584 59.344 26.271 1.00 38.37 C +ATOM 1886 O LEU A 340 -1.598 58.608 26.175 1.00 41.57 O +ATOM 1887 CB LEU A 340 -2.422 61.727 27.099 1.00 38.24 C +ATOM 1888 CG LEU A 340 -2.168 63.225 26.846 1.00 42.43 C +ATOM 1889 CD1 LEU A 340 -2.031 63.934 28.191 1.00 43.99 C +ATOM 1890 CD2 LEU A 340 -0.900 63.505 26.043 1.00 36.22 C +ATOM 1891 H LEU A 340 -4.245 61.952 25.296 1.00 0.00 H +ATOM 1892 HA LEU A 340 -1.567 60.920 25.296 1.00 0.00 H +ATOM 1893 HB2 LEU A 340 -3.356 61.631 27.653 1.00 0.00 H +ATOM 1894 HB3 LEU A 340 -1.627 61.349 27.742 1.00 0.00 H +ATOM 1895 HG LEU A 340 -3.013 63.654 26.314 1.00 0.00 H +ATOM 1896 HD11 LEU A 340 -1.891 65.000 28.029 1.00 0.00 H +ATOM 1897 HD12 LEU A 340 -2.931 63.783 28.784 1.00 0.00 H +ATOM 1898 HD13 LEU A 340 -1.170 63.549 28.734 1.00 0.00 H +ATOM 1899 HD21 LEU A 340 -0.741 64.581 25.978 1.00 0.00 H +ATOM 1900 HD22 LEU A 340 -0.037 63.057 26.527 1.00 0.00 H +ATOM 1901 HD23 LEU A 340 -1.022 63.126 25.035 1.00 0.00 H +ATOM 1902 N LEU A 341 -3.780 58.903 26.673 1.00 37.65 N +ATOM 1903 CA LEU A 341 -4.073 57.510 27.005 1.00 39.44 C +ATOM 1904 C LEU A 341 -3.821 56.586 25.802 1.00 37.11 C +ATOM 1905 O LEU A 341 -3.118 55.588 25.935 1.00 36.75 O +ATOM 1906 CB LEU A 341 -5.522 57.451 27.526 1.00 45.25 C +ATOM 1907 CG LEU A 341 -5.988 56.092 28.072 1.00 50.55 C +ATOM 1908 CD1 LEU A 341 -5.223 55.708 29.336 1.00 50.89 C +ATOM 1909 CD2 LEU A 341 -7.466 56.194 28.433 1.00 55.66 C +ATOM 1910 H LEU A 341 -4.537 59.577 26.750 1.00 0.00 H +ATOM 1911 HA LEU A 341 -3.392 57.204 27.799 1.00 0.00 H +ATOM 1912 HB2 LEU A 341 -5.636 58.195 28.316 1.00 0.00 H +ATOM 1913 HB3 LEU A 341 -6.189 57.737 26.713 1.00 0.00 H +ATOM 1914 HG LEU A 341 -5.856 55.321 27.314 1.00 0.00 H +ATOM 1915 HD11 LEU A 341 -5.596 54.757 29.712 1.00 0.00 H +ATOM 1916 HD12 LEU A 341 -4.168 55.608 29.100 1.00 0.00 H +ATOM 1917 HD13 LEU A 341 -5.355 56.471 30.102 1.00 0.00 H +ATOM 1918 HD21 LEU A 341 -7.820 55.244 28.825 1.00 0.00 H +ATOM 1919 HD22 LEU A 341 -7.624 56.960 29.191 1.00 0.00 H +ATOM 1920 HD23 LEU A 341 -8.052 56.454 27.552 1.00 0.00 H +ATOM 1921 N TYR A 342 -4.297 56.962 24.610 1.00 34.32 N +ATOM 1922 CA TYR A 342 -4.048 56.228 23.363 1.00 36.29 C +ATOM 1923 C TYR A 342 -2.556 56.074 23.037 1.00 35.87 C +ATOM 1924 O TYR A 342 -2.107 54.995 22.639 1.00 34.78 O +ATOM 1925 CB TYR A 342 -4.745 56.954 22.205 1.00 31.76 C +ATOM 1926 CG TYR A 342 -4.541 56.350 20.831 1.00 34.42 C +ATOM 1927 CD1 TYR A 342 -4.693 54.963 20.628 1.00 37.01 C +ATOM 1928 CD2 TYR A 342 -4.203 57.187 19.750 1.00 34.82 C +ATOM 1929 CE1 TYR A 342 -4.476 54.412 19.352 1.00 37.55 C +ATOM 1930 CE2 TYR A 342 -4.003 56.642 18.469 1.00 35.22 C +ATOM 1931 CZ TYR A 342 -4.129 55.251 18.272 1.00 39.08 C +ATOM 1932 OH TYR A 342 -3.903 54.722 17.043 1.00 39.26 O +ATOM 1933 H TYR A 342 -4.883 57.791 24.566 1.00 0.00 H +ATOM 1934 HA TYR A 342 -4.472 55.230 23.465 1.00 0.00 H +ATOM 1935 HB2 TYR A 342 -5.804 56.994 22.402 1.00 0.00 H +ATOM 1936 HB3 TYR A 342 -4.399 57.982 22.173 1.00 0.00 H +ATOM 1937 HD1 TYR A 342 -4.983 54.319 21.446 1.00 0.00 H +ATOM 1938 HD2 TYR A 342 -4.103 58.255 19.899 1.00 0.00 H +ATOM 1939 HE1 TYR A 342 -4.582 53.351 19.183 1.00 0.00 H +ATOM 1940 HE2 TYR A 342 -3.743 57.291 17.644 1.00 0.00 H +ATOM 1941 HH TYR A 342 -3.670 55.417 16.422 1.00 0.00 H +ATOM 1942 N MET A 343 -1.761 57.132 23.212 1.00 33.42 N +ATOM 1943 CA MET A 343 -0.315 57.074 22.983 1.00 34.11 C +ATOM 1944 C MET A 343 0.376 56.115 23.963 1.00 34.28 C +ATOM 1945 O MET A 343 1.219 55.317 23.549 1.00 34.69 O +ATOM 1946 CB MET A 343 0.290 58.479 23.065 1.00 35.23 C +ATOM 1947 CG MET A 343 -0.205 59.387 21.929 1.00 36.70 C +ATOM 1948 SD MET A 343 0.740 60.916 21.711 1.00 50.47 S +ATOM 1949 CE MET A 343 0.596 61.601 23.372 1.00 37.56 C +ATOM 1950 H MET A 343 -2.184 58.010 23.506 1.00 0.00 H +ATOM 1951 HA MET A 343 -0.134 56.686 21.980 1.00 0.00 H +ATOM 1952 HB2 MET A 343 0.046 58.927 24.028 1.00 0.00 H +ATOM 1953 HB3 MET A 343 1.375 58.393 22.994 1.00 0.00 H +ATOM 1954 HG2 MET A 343 -0.168 58.835 20.992 1.00 0.00 H +ATOM 1955 HG3 MET A 343 -1.244 59.651 22.096 1.00 0.00 H +ATOM 1956 HE1 MET A 343 0.927 62.638 23.352 1.00 0.00 H +ATOM 1957 HE2 MET A 343 -0.451 61.564 23.663 1.00 0.00 H +ATOM 1958 HE3 MET A 343 1.202 61.027 24.074 1.00 0.00 H +ATOM 1959 N ALA A 344 -0.012 56.128 25.243 1.00 33.15 N +ATOM 1960 CA ALA A 344 0.493 55.183 26.241 1.00 34.64 C +ATOM 1961 C ALA A 344 0.103 53.720 25.929 1.00 38.58 C +ATOM 1962 O ALA A 344 0.921 52.807 26.100 1.00 33.88 O +ATOM 1963 CB ALA A 344 -0.019 55.625 27.614 1.00 38.80 C +ATOM 1964 H ALA A 344 -0.726 56.792 25.528 1.00 0.00 H +ATOM 1965 HA ALA A 344 1.582 55.233 26.250 1.00 0.00 H +ATOM 1966 HB1 ALA A 344 0.334 54.927 28.371 1.00 0.00 H +ATOM 1967 HB2 ALA A 344 0.343 56.628 27.845 1.00 0.00 H +ATOM 1968 HB3 ALA A 344 -1.109 55.628 27.628 1.00 0.00 H +ATOM 1969 N THR A 345 -1.109 53.490 25.410 1.00 35.92 N +ATOM 1970 CA THR A 345 -1.584 52.168 24.962 1.00 39.14 C +ATOM 1971 C THR A 345 -0.753 51.614 23.801 1.00 42.15 C +ATOM 1972 O THR A 345 -0.358 50.448 23.811 1.00 43.66 O +ATOM 1973 CB THR A 345 -3.065 52.229 24.550 1.00 43.26 C +ATOM 1974 OG1 THR A 345 -3.829 52.738 25.611 1.00 44.46 O +ATOM 1975 CG2 THR A 345 -3.636 50.854 24.216 1.00 44.78 C +ATOM 1976 H THR A 345 -1.789 54.249 25.416 1.00 0.00 H +ATOM 1977 HA THR A 345 -1.509 51.471 25.794 1.00 0.00 H +ATOM 1978 HB THR A 345 -3.184 52.882 23.686 1.00 0.00 H +ATOM 1979 HG1 THR A 345 -4.761 52.608 25.415 1.00 0.00 H +ATOM 1980 HG21 THR A 345 -4.710 50.928 24.048 1.00 0.00 H +ATOM 1981 HG22 THR A 345 -3.178 50.469 23.307 1.00 0.00 H +ATOM 1982 HG23 THR A 345 -3.454 50.158 25.036 1.00 0.00 H +ATOM 1983 N GLN A 346 -0.425 52.449 22.812 1.00 36.14 N +ATOM 1984 CA GLN A 346 0.407 52.046 21.672 1.00 35.80 C +ATOM 1985 C GLN A 346 1.834 51.664 22.093 1.00 32.82 C +ATOM 1986 O GLN A 346 2.378 50.653 21.641 1.00 30.20 O +ATOM 1987 CB GLN A 346 0.449 53.201 20.669 1.00 37.11 C +ATOM 1988 CG GLN A 346 -0.877 53.366 19.918 1.00 37.68 C +ATOM 1989 CD GLN A 346 -0.797 54.570 18.999 1.00 35.70 C +ATOM 1990 OE1 GLN A 346 -0.371 54.463 17.860 1.00 36.51 O +ATOM 1991 NE2 GLN A 346 -1.129 55.748 19.477 1.00 33.21 N +ATOM 1992 H GLN A 346 -0.788 53.398 22.841 1.00 0.00 H +ATOM 1993 HA GLN A 346 -0.033 51.172 21.190 1.00 0.00 H +ATOM 1994 HB2 GLN A 346 0.684 54.127 21.193 1.00 0.00 H +ATOM 1995 HB3 GLN A 346 1.246 53.025 19.952 1.00 0.00 H +ATOM 1996 HG2 GLN A 346 -1.073 52.475 19.323 1.00 0.00 H +ATOM 1997 HG3 GLN A 346 -1.701 53.495 20.616 1.00 0.00 H +ATOM 1998 HE21 GLN A 346 -1.593 55.805 20.369 1.00 0.00 H +ATOM 1999 HE22 GLN A 346 -1.117 56.550 18.851 1.00 0.00 H +ATOM 2000 N ILE A 347 2.435 52.450 22.991 1.00 33.27 N +ATOM 2001 CA ILE A 347 3.785 52.190 23.506 1.00 33.32 C +ATOM 2002 C ILE A 347 3.819 50.894 24.328 1.00 34.58 C +ATOM 2003 O ILE A 347 4.739 50.092 24.152 1.00 34.53 O +ATOM 2004 CB ILE A 347 4.284 53.401 24.324 1.00 33.29 C +ATOM 2005 CG1 ILE A 347 4.438 54.656 23.432 1.00 31.67 C +ATOM 2006 CG2 ILE A 347 5.631 53.106 25.013 1.00 30.31 C +ATOM 2007 CD1 ILE A 347 4.418 55.961 24.238 1.00 36.48 C +ATOM 2008 H ILE A 347 1.941 53.281 23.307 1.00 0.00 H +ATOM 2009 HA ILE A 347 4.459 52.048 22.659 1.00 0.00 H +ATOM 2010 HB ILE A 347 3.541 53.607 25.098 1.00 0.00 H +ATOM 2011 HG12 ILE A 347 5.368 54.595 22.863 1.00 0.00 H +ATOM 2012 HG13 ILE A 347 3.622 54.711 22.713 1.00 0.00 H +ATOM 2013 HG21 ILE A 347 5.915 53.952 25.631 1.00 0.00 H +ATOM 2014 HG22 ILE A 347 5.556 52.237 25.667 1.00 0.00 H +ATOM 2015 HG23 ILE A 347 6.404 52.920 24.269 1.00 0.00 H +ATOM 2016 HD11 ILE A 347 4.470 56.808 23.558 1.00 0.00 H +ATOM 2017 HD12 ILE A 347 3.495 56.028 24.814 1.00 0.00 H +ATOM 2018 HD13 ILE A 347 5.265 56.009 24.917 1.00 0.00 H +ATOM 2019 N SER A 348 2.829 50.661 25.199 1.00 34.44 N +ATOM 2020 CA SER A 348 2.764 49.420 25.986 1.00 34.85 C +ATOM 2021 C SER A 348 2.628 48.182 25.091 1.00 38.05 C +ATOM 2022 O SER A 348 3.299 47.188 25.357 1.00 36.36 O +ATOM 2023 CB SER A 348 1.663 49.478 27.051 1.00 38.53 C +ATOM 2024 OG SER A 348 0.374 49.681 26.510 1.00 41.53 O +ATOM 2025 H SER A 348 2.084 51.343 25.301 1.00 0.00 H +ATOM 2026 HA SER A 348 3.710 49.313 26.516 1.00 0.00 H +ATOM 2027 HB2 SER A 348 1.679 48.545 27.619 1.00 0.00 H +ATOM 2028 HB3 SER A 348 1.877 50.299 27.735 1.00 0.00 H +ATOM 2029 HG SER A 348 0.152 50.609 26.620 1.00 0.00 H +ATOM 2030 N SER A 349 1.893 48.272 23.974 1.00 39.86 N +ATOM 2031 CA SER A 349 1.774 47.181 22.989 1.00 38.57 C +ATOM 2032 C SER A 349 3.111 46.825 22.319 1.00 39.55 C +ATOM 2033 O SER A 349 3.478 45.655 22.183 1.00 40.44 O +ATOM 2034 CB SER A 349 0.773 47.577 21.900 1.00 37.56 C +ATOM 2035 OG SER A 349 0.446 46.443 21.122 1.00 43.66 O +ATOM 2036 H SER A 349 1.321 49.100 23.848 1.00 0.00 H +ATOM 2037 HA SER A 349 1.399 46.291 23.501 1.00 0.00 H +ATOM 2038 HB2 SER A 349 -0.130 47.979 22.350 1.00 0.00 H +ATOM 2039 HB3 SER A 349 1.205 48.348 21.260 1.00 0.00 H +ATOM 2040 HG SER A 349 -0.185 45.928 21.654 1.00 0.00 H +ATOM 2041 N ALA A 350 3.891 47.839 21.922 1.00 37.49 N +ATOM 2042 CA ALA A 350 5.223 47.636 21.345 1.00 34.90 C +ATOM 2043 C ALA A 350 6.177 46.956 22.341 1.00 37.39 C +ATOM 2044 O ALA A 350 6.954 46.066 21.977 1.00 39.41 O +ATOM 2045 CB ALA A 350 5.781 49.000 20.926 1.00 34.68 C +ATOM 2046 H ALA A 350 3.548 48.785 22.040 1.00 0.00 H +ATOM 2047 HA ALA A 350 5.141 46.999 20.463 1.00 0.00 H +ATOM 2048 HB1 ALA A 350 6.757 48.877 20.462 1.00 0.00 H +ATOM 2049 HB2 ALA A 350 5.105 49.473 20.220 1.00 0.00 H +ATOM 2050 HB3 ALA A 350 5.885 49.650 21.794 1.00 0.00 H +ATOM 2051 N MET A 351 6.108 47.371 23.607 1.00 34.22 N +ATOM 2052 CA MET A 351 6.929 46.817 24.677 1.00 36.08 C +ATOM 2053 C MET A 351 6.497 45.406 25.098 1.00 41.08 C +ATOM 2054 O MET A 351 7.365 44.573 25.351 1.00 35.73 O +ATOM 2055 CB MET A 351 6.947 47.787 25.861 1.00 35.92 C +ATOM 2056 CG MET A 351 7.670 49.108 25.558 1.00 34.95 C +ATOM 2057 SD MET A 351 9.371 48.978 24.912 1.00 38.64 S +ATOM 2058 CE MET A 351 10.129 47.914 26.172 1.00 37.65 C +ATOM 2059 H MET A 351 5.452 48.112 23.835 1.00 0.00 H +ATOM 2060 HA MET A 351 7.948 46.718 24.307 1.00 0.00 H +ATOM 2061 HB2 MET A 351 5.927 47.996 26.186 1.00 0.00 H +ATOM 2062 HB3 MET A 351 7.472 47.306 26.675 1.00 0.00 H +ATOM 2063 HG2 MET A 351 7.085 49.673 24.834 1.00 0.00 H +ATOM 2064 HG3 MET A 351 7.696 49.690 26.479 1.00 0.00 H +ATOM 2065 HE1 MET A 351 11.203 47.842 26.004 1.00 0.00 H +ATOM 2066 HE2 MET A 351 9.947 48.337 27.160 1.00 0.00 H +ATOM 2067 HE3 MET A 351 9.698 46.913 26.126 1.00 0.00 H +ATOM 2068 N GLU A 352 5.200 45.092 25.080 1.00 38.19 N +ATOM 2069 CA GLU A 352 4.670 43.733 25.267 1.00 42.83 C +ATOM 2070 C GLU A 352 5.203 42.780 24.185 1.00 42.77 C +ATOM 2071 O GLU A 352 5.582 41.635 24.446 1.00 41.76 O +ATOM 2072 CB GLU A 352 3.133 43.797 25.226 1.00 46.72 C +ATOM 2073 CG GLU A 352 2.482 42.421 25.432 1.00 51.47 C +ATOM 2074 CD GLU A 352 1.021 42.342 24.977 1.00 55.73 C +ATOM 2075 OE1 GLU A 352 0.554 41.181 24.893 1.00 57.99 O +ATOM 2076 OE2 GLU A 352 0.445 43.383 24.598 1.00 61.83 O +ATOM 2077 H GLU A 352 4.518 45.834 24.941 1.00 0.00 H +ATOM 2078 HA GLU A 352 4.974 43.340 26.236 1.00 0.00 H +ATOM 2079 HB2 GLU A 352 2.776 44.476 26.001 1.00 0.00 H +ATOM 2080 HB3 GLU A 352 2.840 44.190 24.254 1.00 0.00 H +ATOM 2081 HG2 GLU A 352 3.022 41.668 24.856 1.00 0.00 H +ATOM 2082 HG3 GLU A 352 2.573 42.141 26.480 1.00 0.00 H +ATOM 2083 N TYR A 353 5.293 43.252 22.941 1.00 40.07 N +ATOM 2084 CA TYR A 353 5.879 42.483 21.845 1.00 41.31 C +ATOM 2085 C TYR A 353 7.393 42.243 22.013 1.00 42.90 C +ATOM 2086 O TYR A 353 7.876 41.138 21.740 1.00 45.06 O +ATOM 2087 CB TYR A 353 5.540 43.187 20.529 1.00 38.62 C +ATOM 2088 CG TYR A 353 6.262 42.621 19.325 1.00 39.01 C +ATOM 2089 CD1 TYR A 353 5.724 41.535 18.609 1.00 37.53 C +ATOM 2090 CD2 TYR A 353 7.494 43.176 18.944 1.00 33.41 C +ATOM 2091 CE1 TYR A 353 6.419 41.015 17.500 1.00 37.63 C +ATOM 2092 CE2 TYR A 353 8.196 42.658 17.844 1.00 40.93 C +ATOM 2093 CZ TYR A 353 7.655 41.578 17.117 1.00 40.89 C +ATOM 2094 OH TYR A 353 8.378 41.021 16.108 1.00 38.64 O +ATOM 2095 H TYR A 353 4.901 44.172 22.752 1.00 0.00 H +ATOM 2096 HA TYR A 353 5.410 41.501 21.827 1.00 0.00 H +ATOM 2097 HB2 TYR A 353 4.463 43.111 20.377 1.00 0.00 H +ATOM 2098 HB3 TYR A 353 5.779 44.247 20.607 1.00 0.00 H +ATOM 2099 HD1 TYR A 353 4.771 41.119 18.904 1.00 0.00 H +ATOM 2100 HD2 TYR A 353 7.894 44.001 19.515 1.00 0.00 H +ATOM 2101 HE1 TYR A 353 6.010 40.195 16.933 1.00 0.00 H +ATOM 2102 HE2 TYR A 353 9.145 43.090 17.582 1.00 0.00 H +ATOM 2103 HH TYR A 353 9.305 41.245 16.202 1.00 0.00 H +ATOM 2104 N LEU A 354 8.147 43.240 22.487 1.00 41.88 N +ATOM 2105 CA LEU A 354 9.569 43.086 22.832 1.00 42.74 C +ATOM 2106 C LEU A 354 9.749 42.113 24.006 1.00 41.55 C +ATOM 2107 O LEU A 354 10.597 41.224 23.915 1.00 37.70 O +ATOM 2108 CB LEU A 354 10.176 44.477 23.132 1.00 40.31 C +ATOM 2109 CG LEU A 354 11.129 45.057 22.065 1.00 47.37 C +ATOM 2110 CD1 LEU A 354 10.716 44.762 20.624 1.00 46.63 C +ATOM 2111 CD2 LEU A 354 11.208 46.576 22.230 1.00 47.19 C +ATOM 2112 H LEU A 354 7.694 44.128 22.683 1.00 0.00 H +ATOM 2113 HA LEU A 354 10.087 42.626 21.993 1.00 0.00 H +ATOM 2114 HB2 LEU A 354 9.360 45.182 23.296 1.00 0.00 H +ATOM 2115 HB3 LEU A 354 10.730 44.427 24.072 1.00 0.00 H +ATOM 2116 HG LEU A 354 12.125 44.650 22.223 1.00 0.00 H +ATOM 2117 HD11 LEU A 354 11.287 45.384 19.934 1.00 0.00 H +ATOM 2118 HD12 LEU A 354 10.904 43.719 20.379 1.00 0.00 H +ATOM 2119 HD13 LEU A 354 9.659 44.980 20.525 1.00 0.00 H +ATOM 2120 HD21 LEU A 354 11.946 46.987 21.543 1.00 0.00 H +ATOM 2121 HD22 LEU A 354 10.234 47.024 22.026 1.00 0.00 H +ATOM 2122 HD23 LEU A 354 11.501 46.816 23.251 1.00 0.00 H +ATOM 2123 N GLU A 355 8.908 42.218 25.039 1.00 40.09 N +ATOM 2124 CA GLU A 355 8.860 41.299 26.184 1.00 44.81 C +ATOM 2125 C GLU A 355 8.630 39.859 25.714 1.00 49.02 C +ATOM 2126 O GLU A 355 9.443 38.977 25.995 1.00 49.21 O +ATOM 2127 CB GLU A 355 7.770 41.768 27.170 1.00 45.05 C +ATOM 2128 CG GLU A 355 7.601 40.869 28.405 1.00 49.69 C +ATOM 2129 CD GLU A 355 6.527 41.409 29.364 1.00 54.44 C +ATOM 2130 OE1 GLU A 355 5.352 41.510 28.957 1.00 53.39 O +ATOM 2131 OE2 GLU A 355 6.868 41.748 30.522 1.00 56.79 O +ATOM 2132 H GLU A 355 8.249 42.994 25.041 1.00 0.00 H +ATOM 2133 HA GLU A 355 9.821 41.323 26.695 1.00 0.00 H +ATOM 2134 HB2 GLU A 355 8.018 42.774 27.502 1.00 0.00 H +ATOM 2135 HB3 GLU A 355 6.817 41.819 26.651 1.00 0.00 H +ATOM 2136 HG2 GLU A 355 7.316 39.866 28.084 1.00 0.00 H +ATOM 2137 HG3 GLU A 355 8.558 40.790 28.923 1.00 0.00 H +ATOM 2138 N LYS A 356 7.593 39.636 24.894 1.00 49.39 N +ATOM 2139 CA LYS A 356 7.270 38.336 24.278 1.00 49.79 C +ATOM 2140 C LYS A 356 8.460 37.730 23.537 1.00 49.69 C +ATOM 2141 O LYS A 356 8.668 36.518 23.572 1.00 48.42 O +ATOM 2142 CB LYS A 356 6.089 38.545 23.315 1.00 56.14 C +ATOM 2143 CG LYS A 356 5.619 37.265 22.602 1.00 66.49 C +ATOM 2144 CD LYS A 356 4.588 37.546 21.496 1.00 70.52 C +ATOM 2145 CE LYS A 356 3.408 38.439 21.923 1.00 77.41 C +ATOM 2146 NZ LYS A 356 2.625 37.914 23.075 1.00 81.29 N +ATOM 2147 H LYS A 356 6.957 40.419 24.739 1.00 0.00 H +ATOM 2148 HA LYS A 356 6.991 37.636 25.066 1.00 0.00 H +ATOM 2149 HB2 LYS A 356 5.261 38.962 23.887 1.00 0.00 H +ATOM 2150 HB3 LYS A 356 6.374 39.276 22.562 1.00 0.00 H +ATOM 2151 HG2 LYS A 356 6.463 36.761 22.133 1.00 0.00 H +ATOM 2152 HG3 LYS A 356 5.187 36.589 23.339 1.00 0.00 H +ATOM 2153 HD2 LYS A 356 5.101 38.043 20.671 1.00 0.00 H +ATOM 2154 HD3 LYS A 356 4.207 36.594 21.124 1.00 0.00 H +ATOM 2155 HE2 LYS A 356 3.801 39.426 22.190 1.00 0.00 H +ATOM 2156 HE3 LYS A 356 2.744 38.583 21.066 1.00 0.00 H +ATOM 2157 HZ1 LYS A 356 1.915 38.598 23.350 1.00 0.00 H +ATOM 2158 HZ2 LYS A 356 2.158 37.045 22.866 1.00 0.00 H +ATOM 2159 HZ3 LYS A 356 3.212 37.807 23.893 1.00 0.00 H +ATOM 2160 N LYS A 357 9.223 38.558 22.824 1.00 47.02 N +ATOM 2161 CA LYS A 357 10.397 38.126 22.059 1.00 49.17 C +ATOM 2162 C LYS A 357 11.695 38.110 22.868 1.00 48.11 C +ATOM 2163 O LYS A 357 12.744 37.851 22.285 1.00 48.57 O +ATOM 2164 CB LYS A 357 10.513 38.977 20.799 1.00 51.90 C +ATOM 2165 CG LYS A 357 9.401 38.660 19.800 1.00 60.24 C +ATOM 2166 CD LYS A 357 9.608 39.433 18.502 1.00 67.51 C +ATOM 2167 CE LYS A 357 10.826 38.992 17.681 1.00 69.21 C +ATOM 2168 NZ LYS A 357 10.525 37.888 16.744 1.00 70.25 N +ATOM 2169 H LYS A 357 8.983 39.544 22.843 1.00 0.00 H +ATOM 2170 HA LYS A 357 10.253 37.088 21.759 1.00 0.00 H +ATOM 2171 HB2 LYS A 357 10.464 40.032 21.072 1.00 0.00 H +ATOM 2172 HB3 LYS A 357 11.469 38.760 20.328 1.00 0.00 H +ATOM 2173 HG2 LYS A 357 9.389 37.592 19.586 1.00 0.00 H +ATOM 2174 HG3 LYS A 357 8.437 38.940 20.225 1.00 0.00 H +ATOM 2175 HD2 LYS A 357 8.707 39.295 17.911 1.00 0.00 H +ATOM 2176 HD3 LYS A 357 9.711 40.489 18.754 1.00 0.00 H +ATOM 2177 HE2 LYS A 357 11.183 39.849 17.104 1.00 0.00 H +ATOM 2178 HE3 LYS A 357 11.633 38.699 18.353 1.00 0.00 H +ATOM 2179 HZ1 LYS A 357 11.330 37.761 16.134 1.00 0.00 H +ATOM 2180 HZ2 LYS A 357 10.326 37.030 17.236 1.00 0.00 H +ATOM 2181 HZ3 LYS A 357 9.755 38.147 16.143 1.00 0.00 H +ATOM 2182 N ASN A 358 11.639 38.337 24.181 1.00 48.82 N +ATOM 2183 CA ASN A 358 12.798 38.392 25.075 1.00 50.66 C +ATOM 2184 C ASN A 358 13.833 39.469 24.683 1.00 48.27 C +ATOM 2185 O ASN A 358 15.014 39.348 25.015 1.00 47.58 O +ATOM 2186 CB ASN A 358 13.411 36.988 25.252 1.00 51.54 C +ATOM 2187 CG ASN A 358 12.386 35.918 25.565 1.00 57.88 C +ATOM 2188 OD1 ASN A 358 11.871 35.821 26.662 1.00 57.15 O +ATOM 2189 ND2 ASN A 358 12.061 35.074 24.615 1.00 59.25 N +ATOM 2190 H ASN A 358 10.736 38.547 24.596 1.00 0.00 H +ATOM 2191 HA ASN A 358 12.413 38.699 26.048 1.00 0.00 H +ATOM 2192 HB2 ASN A 358 13.957 36.714 24.351 1.00 0.00 H +ATOM 2193 HB3 ASN A 358 14.125 37.016 26.073 1.00 0.00 H +ATOM 2194 HD21 ASN A 358 12.443 35.190 23.696 1.00 0.00 H +ATOM 2195 HD22 ASN A 358 11.310 34.446 24.834 1.00 0.00 H +ATOM 2196 N PHE A 359 13.408 40.514 23.966 1.00 46.43 N +ATOM 2197 CA PHE A 359 14.224 41.699 23.704 1.00 46.06 C +ATOM 2198 C PHE A 359 14.108 42.698 24.861 1.00 46.41 C +ATOM 2199 O PHE A 359 13.096 42.772 25.553 1.00 47.60 O +ATOM 2200 CB PHE A 359 13.830 42.359 22.375 1.00 48.77 C +ATOM 2201 CG PHE A 359 14.353 41.661 21.135 1.00 54.97 C +ATOM 2202 CD1 PHE A 359 13.524 40.787 20.420 1.00 57.91 C +ATOM 2203 CD2 PHE A 359 15.661 41.902 20.678 1.00 57.60 C +ATOM 2204 CE1 PHE A 359 13.997 40.140 19.264 1.00 56.02 C +ATOM 2205 CE2 PHE A 359 16.135 41.261 19.519 1.00 59.24 C +ATOM 2206 CZ PHE A 359 15.303 40.380 18.810 1.00 59.94 C +ATOM 2207 H PHE A 359 12.407 40.604 23.823 1.00 0.00 H +ATOM 2208 HA PHE A 359 15.270 41.400 23.635 1.00 0.00 H +ATOM 2209 HB2 PHE A 359 12.743 42.428 22.325 1.00 0.00 H +ATOM 2210 HB3 PHE A 359 14.220 43.378 22.363 1.00 0.00 H +ATOM 2211 HD1 PHE A 359 12.527 40.626 20.775 1.00 0.00 H +ATOM 2212 HD2 PHE A 359 16.304 42.589 21.208 1.00 0.00 H +ATOM 2213 HE1 PHE A 359 13.377 39.453 18.722 1.00 0.00 H +ATOM 2214 HE2 PHE A 359 17.140 41.447 19.169 1.00 0.00 H +ATOM 2215 HZ PHE A 359 15.672 39.890 17.920 1.00 0.00 H +ATOM 2216 N ILE A 360 15.166 43.484 25.060 1.00 44.26 N +ATOM 2217 CA ILE A 360 15.251 44.544 26.070 1.00 43.82 C +ATOM 2218 C ILE A 360 15.598 45.837 25.333 1.00 41.69 C +ATOM 2219 O ILE A 360 16.549 45.848 24.551 1.00 45.67 O +ATOM 2220 CB ILE A 360 16.309 44.194 27.145 1.00 44.38 C +ATOM 2221 CG1 ILE A 360 15.913 43.008 28.055 1.00 43.64 C +ATOM 2222 CG2 ILE A 360 16.582 45.384 28.084 1.00 46.30 C +ATOM 2223 CD1 ILE A 360 15.990 41.609 27.436 1.00 51.88 C +ATOM 2224 H ILE A 360 15.935 43.409 24.413 1.00 0.00 H +ATOM 2225 HA ILE A 360 14.283 44.681 26.559 1.00 0.00 H +ATOM 2226 HB ILE A 360 17.248 43.951 26.644 1.00 0.00 H +ATOM 2227 HG12 ILE A 360 16.597 42.991 28.901 1.00 0.00 H +ATOM 2228 HG13 ILE A 360 14.905 43.165 28.438 1.00 0.00 H +ATOM 2229 HG21 ILE A 360 17.357 45.130 28.806 1.00 0.00 H +ATOM 2230 HG22 ILE A 360 16.916 46.251 27.524 1.00 0.00 H +ATOM 2231 HG23 ILE A 360 15.670 45.653 28.621 1.00 0.00 H +ATOM 2232 HD11 ILE A 360 16.045 40.869 28.234 1.00 0.00 H +ATOM 2233 HD12 ILE A 360 15.096 41.394 26.860 1.00 0.00 H +ATOM 2234 HD13 ILE A 360 16.873 41.514 26.806 1.00 0.00 H +ATOM 2235 N HIS A 361 14.868 46.925 25.590 1.00 40.74 N +ATOM 2236 CA HIS A 361 15.123 48.221 24.955 1.00 38.29 C +ATOM 2237 C HIS A 361 16.327 48.948 25.561 1.00 33.72 C +ATOM 2238 O HIS A 361 17.105 49.516 24.806 1.00 34.71 O +ATOM 2239 CB HIS A 361 13.864 49.101 24.996 1.00 37.42 C +ATOM 2240 CG HIS A 361 13.973 50.358 24.154 1.00 37.16 C +ATOM 2241 ND1 HIS A 361 15.087 51.175 23.997 1.00 38.41 N +ATOM 2242 CD2 HIS A 361 12.988 50.871 23.360 1.00 36.32 C +ATOM 2243 CE1 HIS A 361 14.773 52.180 23.168 1.00 40.15 C +ATOM 2244 NE2 HIS A 361 13.507 52.005 22.760 1.00 35.99 N +ATOM 2245 H HIS A 361 14.162 46.860 26.327 1.00 0.00 H +ATOM 2246 HA HIS A 361 15.369 48.041 23.905 1.00 0.00 H +ATOM 2247 HB2 HIS A 361 13.023 48.515 24.622 1.00 0.00 H +ATOM 2248 HB3 HIS A 361 13.638 49.377 26.027 1.00 0.00 H +ATOM 2249 HD1 HIS A 361 16.055 50.901 24.177 1.00 0.00 H +ATOM 2250 HD2 HIS A 361 11.998 50.457 23.222 1.00 0.00 H +ATOM 2251 HE1 HIS A 361 15.480 52.909 22.767 1.00 0.00 H +ATOM 2252 HE2 HIS A 361 13.083 52.552 22.002 1.00 0.00 H +ATOM 2253 N ARG A 362 16.471 49.005 26.891 1.00 38.18 N +ATOM 2254 CA ARG A 362 17.502 49.772 27.642 1.00 43.16 C +ATOM 2255 C ARG A 362 17.410 51.306 27.673 1.00 42.04 C +ATOM 2256 O ARG A 362 18.072 51.894 28.520 1.00 41.66 O +ATOM 2257 CB ARG A 362 18.936 49.400 27.216 1.00 43.82 C +ATOM 2258 CG ARG A 362 19.282 47.914 27.265 1.00 53.00 C +ATOM 2259 CD ARG A 362 20.739 47.747 26.832 1.00 59.17 C +ATOM 2260 NE ARG A 362 21.184 46.352 26.991 1.00 66.01 N +ATOM 2261 CZ ARG A 362 21.921 45.866 27.972 1.00 66.59 C +ATOM 2262 NH1 ARG A 362 22.348 46.601 28.962 1.00 65.19 N +ATOM 2263 NH2 ARG A 362 22.248 44.605 27.975 1.00 64.39 N +ATOM 2264 H ARG A 362 15.730 48.577 27.452 1.00 0.00 H +ATOM 2265 HA ARG A 362 17.384 49.492 28.689 1.00 0.00 H +ATOM 2266 HB2 ARG A 362 19.133 49.781 26.214 1.00 0.00 H +ATOM 2267 HB3 ARG A 362 19.625 49.916 27.886 1.00 0.00 H +ATOM 2268 HG2 ARG A 362 19.145 47.541 28.280 1.00 0.00 H +ATOM 2269 HG3 ARG A 362 18.647 47.359 26.575 1.00 0.00 H +ATOM 2270 HD2 ARG A 362 20.823 48.031 25.780 1.00 0.00 H +ATOM 2271 HD3 ARG A 362 21.373 48.425 27.404 1.00 0.00 H +ATOM 2272 HE ARG A 362 20.900 45.721 26.259 1.00 0.00 H +ATOM 2273 HH11 ARG A 362 22.088 47.574 28.991 1.00 0.00 H +ATOM 2274 HH12 ARG A 362 22.944 46.225 29.675 1.00 0.00 H +ATOM 2275 HH21 ARG A 362 21.939 44.010 27.228 1.00 0.00 H +ATOM 2276 HH22 ARG A 362 22.816 44.237 28.714 1.00 0.00 H +ATOM 2277 N ASP A 363 16.634 51.957 26.808 1.00 39.71 N +ATOM 2278 CA ASP A 363 16.568 53.431 26.726 1.00 34.49 C +ATOM 2279 C ASP A 363 15.176 53.912 26.288 1.00 32.39 C +ATOM 2280 O ASP A 363 14.997 54.632 25.306 1.00 31.37 O +ATOM 2281 CB ASP A 363 17.696 53.975 25.835 1.00 33.01 C +ATOM 2282 CG ASP A 363 17.870 55.500 25.915 1.00 36.08 C +ATOM 2283 OD1 ASP A 363 17.309 56.173 26.816 1.00 37.24 O +ATOM 2284 OD2 ASP A 363 18.614 56.042 25.069 1.00 37.56 O +ATOM 2285 H ASP A 363 16.119 51.419 26.139 1.00 0.00 H +ATOM 2286 HA ASP A 363 16.727 53.837 27.726 1.00 0.00 H +ATOM 2287 HB2 ASP A 363 18.637 53.517 26.139 1.00 0.00 H +ATOM 2288 HB3 ASP A 363 17.508 53.683 24.801 1.00 0.00 H +ATOM 2289 N LEU A 364 14.147 53.414 26.972 1.00 31.69 N +ATOM 2290 CA LEU A 364 12.766 53.810 26.719 1.00 32.60 C +ATOM 2291 C LEU A 364 12.488 55.189 27.341 1.00 31.68 C +ATOM 2292 O LEU A 364 12.625 55.367 28.549 1.00 33.58 O +ATOM 2293 CB LEU A 364 11.845 52.708 27.259 1.00 32.07 C +ATOM 2294 CG LEU A 364 10.347 52.975 27.043 1.00 36.27 C +ATOM 2295 CD1 LEU A 364 9.975 53.049 25.561 1.00 31.48 C +ATOM 2296 CD2 LEU A 364 9.572 51.826 27.672 1.00 31.97 C +ATOM 2297 H LEU A 364 14.338 52.858 27.791 1.00 0.00 H +ATOM 2298 HA LEU A 364 12.622 53.881 25.640 1.00 0.00 H +ATOM 2299 HB2 LEU A 364 12.107 51.764 26.778 1.00 0.00 H +ATOM 2300 HB3 LEU A 364 12.024 52.601 28.330 1.00 0.00 H +ATOM 2301 HG LEU A 364 10.060 53.902 27.538 1.00 0.00 H +ATOM 2302 HD11 LEU A 364 8.893 53.135 25.461 1.00 0.00 H +ATOM 2303 HD12 LEU A 364 10.423 53.926 25.097 1.00 0.00 H +ATOM 2304 HD13 LEU A 364 10.302 52.149 25.043 1.00 0.00 H +ATOM 2305 HD21 LEU A 364 8.505 51.994 27.551 1.00 0.00 H +ATOM 2306 HD22 LEU A 364 9.838 50.884 27.196 1.00 0.00 H +ATOM 2307 HD23 LEU A 364 9.813 51.765 28.731 1.00 0.00 H +ATOM 2308 N ALA A 365 12.103 56.155 26.510 1.00 31.70 N +ATOM 2309 CA ALA A 365 11.792 57.536 26.887 1.00 33.84 C +ATOM 2310 C ALA A 365 11.090 58.238 25.715 1.00 32.94 C +ATOM 2311 O ALA A 365 11.221 57.782 24.575 1.00 34.17 O +ATOM 2312 CB ALA A 365 13.104 58.258 27.209 1.00 34.30 C +ATOM 2313 H ALA A 365 12.024 55.940 25.526 1.00 0.00 H +ATOM 2314 HA ALA A 365 11.137 57.554 27.763 1.00 0.00 H +ATOM 2315 HB1 ALA A 365 12.889 59.300 27.453 1.00 0.00 H +ATOM 2316 HB2 ALA A 365 13.585 57.788 28.066 1.00 0.00 H +ATOM 2317 HB3 ALA A 365 13.775 58.203 26.351 1.00 0.00 H +ATOM 2318 N ALA A 366 10.414 59.368 25.949 1.00 32.78 N +ATOM 2319 CA ALA A 366 9.628 60.041 24.905 1.00 30.52 C +ATOM 2320 C ALA A 366 10.500 60.474 23.712 1.00 32.13 C +ATOM 2321 O ALA A 366 10.099 60.350 22.558 1.00 28.98 O +ATOM 2322 CB ALA A 366 8.884 61.229 25.523 1.00 33.56 C +ATOM 2323 H ALA A 366 10.344 59.718 26.909 1.00 0.00 H +ATOM 2324 HA ALA A 366 8.889 59.338 24.522 1.00 0.00 H +ATOM 2325 HB1 ALA A 366 8.256 61.705 24.769 1.00 0.00 H +ATOM 2326 HB2 ALA A 366 8.251 60.893 26.344 1.00 0.00 H +ATOM 2327 HB3 ALA A 366 9.593 61.961 25.904 1.00 0.00 H +ATOM 2328 N ARG A 367 11.747 60.880 23.978 1.00 27.44 N +ATOM 2329 CA ARG A 367 12.762 61.212 22.956 1.00 27.52 C +ATOM 2330 C ARG A 367 13.090 60.071 21.974 1.00 30.19 C +ATOM 2331 O ARG A 367 13.579 60.347 20.886 1.00 29.41 O +ATOM 2332 CB ARG A 367 14.045 61.705 23.649 1.00 32.56 C +ATOM 2333 CG ARG A 367 14.668 60.621 24.543 1.00 25.30 C +ATOM 2334 CD ARG A 367 15.926 61.099 25.265 1.00 34.84 C +ATOM 2335 NE ARG A 367 16.434 60.023 26.132 1.00 31.33 N +ATOM 2336 CZ ARG A 367 16.084 59.745 27.372 1.00 34.53 C +ATOM 2337 NH1 ARG A 367 15.334 60.554 28.071 1.00 31.97 N +ATOM 2338 NH2 ARG A 367 16.457 58.629 27.926 1.00 34.61 N +ATOM 2339 H ARG A 367 11.974 60.996 24.955 1.00 0.00 H +ATOM 2340 HA ARG A 367 12.373 62.025 22.336 1.00 0.00 H +ATOM 2341 HB2 ARG A 367 14.769 62.003 22.887 1.00 0.00 H +ATOM 2342 HB3 ARG A 367 13.808 62.581 24.253 1.00 0.00 H +ATOM 2343 HG2 ARG A 367 13.939 60.318 25.293 1.00 0.00 H +ATOM 2344 HG3 ARG A 367 14.927 59.750 23.940 1.00 0.00 H +ATOM 2345 HD2 ARG A 367 16.686 61.358 24.527 1.00 0.00 H +ATOM 2346 HD3 ARG A 367 15.697 61.992 25.848 1.00 0.00 H +ATOM 2347 HE ARG A 367 17.066 59.349 25.708 1.00 0.00 H +ATOM 2348 HH11 ARG A 367 14.925 61.357 27.636 1.00 0.00 H +ATOM 2349 HH12 ARG A 367 15.048 60.314 29.008 1.00 0.00 H +ATOM 2350 HH21 ARG A 367 16.894 57.882 27.363 1.00 0.00 H +ATOM 2351 HH22 ARG A 367 16.076 58.357 28.809 1.00 0.00 H +ATOM 2352 N ASN A 368 12.851 58.811 22.354 1.00 29.39 N +ATOM 2353 CA ASN A 368 13.052 57.620 21.514 1.00 32.68 C +ATOM 2354 C ASN A 368 11.739 57.099 20.890 1.00 34.67 C +ATOM 2355 O ASN A 368 11.719 56.014 20.313 1.00 35.61 O +ATOM 2356 CB ASN A 368 13.804 56.533 22.319 1.00 29.09 C +ATOM 2357 CG ASN A 368 15.320 56.654 22.254 1.00 33.68 C +ATOM 2358 OD1 ASN A 368 15.907 57.037 21.253 1.00 30.40 O +ATOM 2359 ND2 ASN A 368 16.006 56.292 23.310 1.00 36.21 N +ATOM 2360 H ASN A 368 12.383 58.668 23.240 1.00 0.00 H +ATOM 2361 HA ASN A 368 13.672 57.891 20.659 1.00 0.00 H +ATOM 2362 HB2 ASN A 368 13.475 56.549 23.358 1.00 0.00 H +ATOM 2363 HB3 ASN A 368 13.569 55.548 21.921 1.00 0.00 H +ATOM 2364 HD21 ASN A 368 15.547 55.859 24.104 1.00 0.00 H +ATOM 2365 HD22 ASN A 368 17.014 56.271 23.255 1.00 0.00 H +ATOM 2366 N CYS A 369 10.635 57.841 20.992 1.00 32.29 N +ATOM 2367 CA CYS A 369 9.379 57.533 20.307 1.00 30.49 C +ATOM 2368 C CYS A 369 9.143 58.522 19.159 1.00 31.64 C +ATOM 2369 O CYS A 369 9.565 59.672 19.242 1.00 28.94 O +ATOM 2370 CB CYS A 369 8.226 57.545 21.318 1.00 28.47 C +ATOM 2371 SG CYS A 369 8.442 56.239 22.563 1.00 35.73 S +ATOM 2372 H CYS A 369 10.683 58.731 21.472 1.00 0.00 H +ATOM 2373 HA CYS A 369 9.427 56.536 19.869 1.00 0.00 H +ATOM 2374 HB2 CYS A 369 8.203 58.512 21.817 1.00 0.00 H +ATOM 2375 HB3 CYS A 369 7.281 57.392 20.793 1.00 0.00 H +ATOM 2376 HG CYS A 369 7.354 56.526 23.288 1.00 0.00 H +ATOM 2377 N LEU A 370 8.452 58.083 18.108 1.00 28.47 N +ATOM 2378 CA LEU A 370 8.056 58.881 16.943 1.00 30.18 C +ATOM 2379 C LEU A 370 6.531 58.997 16.856 1.00 33.38 C +ATOM 2380 O LEU A 370 5.820 58.056 17.217 1.00 33.69 O +ATOM 2381 CB LEU A 370 8.602 58.220 15.660 1.00 33.56 C +ATOM 2382 CG LEU A 370 9.896 58.774 15.020 1.00 40.67 C +ATOM 2383 CD1 LEU A 370 10.757 59.668 15.906 1.00 39.00 C +ATOM 2384 CD2 LEU A 370 10.728 57.612 14.467 1.00 39.09 C +ATOM 2385 H LEU A 370 8.131 57.120 18.126 1.00 0.00 H +ATOM 2386 HA LEU A 370 8.442 59.892 17.038 1.00 0.00 H +ATOM 2387 HB2 LEU A 370 8.705 57.149 15.843 1.00 0.00 H +ATOM 2388 HB3 LEU A 370 7.827 58.316 14.904 1.00 0.00 H +ATOM 2389 HG LEU A 370 9.624 59.400 14.180 1.00 0.00 H +ATOM 2390 HD11 LEU A 370 11.742 59.810 15.464 1.00 0.00 H +ATOM 2391 HD12 LEU A 370 10.290 60.643 15.976 1.00 0.00 H +ATOM 2392 HD13 LEU A 370 10.844 59.252 16.906 1.00 0.00 H +ATOM 2393 HD21 LEU A 370 11.641 57.991 14.010 1.00 0.00 H +ATOM 2394 HD22 LEU A 370 10.980 56.915 15.265 1.00 0.00 H +ATOM 2395 HD23 LEU A 370 10.159 57.079 13.707 1.00 0.00 H +ATOM 2396 N VAL A 371 6.060 60.118 16.309 1.00 31.57 N +ATOM 2397 CA VAL A 371 4.641 60.419 16.078 1.00 33.10 C +ATOM 2398 C VAL A 371 4.356 60.530 14.579 1.00 33.32 C +ATOM 2399 O VAL A 371 5.056 61.216 13.834 1.00 35.17 O +ATOM 2400 CB VAL A 371 4.208 61.691 16.832 1.00 34.98 C +ATOM 2401 CG1 VAL A 371 2.707 61.958 16.662 1.00 28.00 C +ATOM 2402 CG2 VAL A 371 4.499 61.559 18.331 1.00 28.15 C +ATOM 2403 H VAL A 371 6.727 60.845 16.056 1.00 0.00 H +ATOM 2404 HA VAL A 371 4.040 59.599 16.470 1.00 0.00 H +ATOM 2405 HB VAL A 371 4.767 62.546 16.452 1.00 0.00 H +ATOM 2406 HG11 VAL A 371 2.426 62.837 17.242 1.00 0.00 H +ATOM 2407 HG12 VAL A 371 2.469 62.164 15.619 1.00 0.00 H +ATOM 2408 HG13 VAL A 371 2.127 61.101 17.004 1.00 0.00 H +ATOM 2409 HG21 VAL A 371 4.140 62.446 18.851 1.00 0.00 H +ATOM 2410 HG22 VAL A 371 4.000 60.680 18.734 1.00 0.00 H +ATOM 2411 HG23 VAL A 371 5.572 61.481 18.494 1.00 0.00 H +ATOM 2412 N GLY A 372 3.329 59.819 14.129 1.00 34.94 N +ATOM 2413 CA GLY A 372 2.820 59.837 12.764 1.00 37.23 C +ATOM 2414 C GLY A 372 1.422 60.443 12.692 1.00 38.92 C +ATOM 2415 O GLY A 372 0.914 61.012 13.656 1.00 38.07 O +ATOM 2416 H GLY A 372 2.789 59.300 14.815 1.00 0.00 H +ATOM 2417 HA2 GLY A 372 3.477 60.413 12.112 1.00 0.00 H +ATOM 2418 HA3 GLY A 372 2.776 58.814 12.392 1.00 0.00 H +ATOM 2419 N GLU A 373 0.793 60.298 11.531 1.00 40.35 N +ATOM 2420 CA GLU A 373 -0.573 60.760 11.286 1.00 41.18 C +ATOM 2421 C GLU A 373 -1.581 60.138 12.268 1.00 40.15 C +ATOM 2422 O GLU A 373 -1.439 58.976 12.650 1.00 38.95 O +ATOM 2423 CB GLU A 373 -0.955 60.405 9.837 1.00 46.79 C +ATOM 2424 CG GLU A 373 -1.582 61.583 9.094 1.00 53.04 C +ATOM 2425 CD GLU A 373 -0.569 62.714 8.872 1.00 61.83 C +ATOM 2426 OE1 GLU A 373 0.557 62.425 8.396 1.00 63.39 O +ATOM 2427 OE2 GLU A 373 -0.928 63.852 9.223 1.00 67.69 O +ATOM 2428 H GLU A 373 1.283 59.878 10.759 1.00 0.00 H +ATOM 2429 HA GLU A 373 -0.596 61.843 11.417 1.00 0.00 H +ATOM 2430 HB2 GLU A 373 -0.078 60.070 9.282 1.00 0.00 H +ATOM 2431 HB3 GLU A 373 -1.653 59.569 9.835 1.00 0.00 H +ATOM 2432 HG2 GLU A 373 -1.943 61.229 8.126 1.00 0.00 H +ATOM 2433 HG3 GLU A 373 -2.444 61.938 9.661 1.00 0.00 H +ATOM 2434 N ASN A 374 -2.642 60.870 12.624 1.00 39.36 N +ATOM 2435 CA ASN A 374 -3.720 60.383 13.505 1.00 39.33 C +ATOM 2436 C ASN A 374 -3.225 59.896 14.885 1.00 39.13 C +ATOM 2437 O ASN A 374 -3.721 58.899 15.412 1.00 33.86 O +ATOM 2438 CB ASN A 374 -4.575 59.317 12.786 1.00 42.18 C +ATOM 2439 CG ASN A 374 -4.926 59.672 11.360 1.00 47.50 C +ATOM 2440 OD1 ASN A 374 -5.791 60.480 11.085 1.00 49.41 O +ATOM 2441 ND2 ASN A 374 -4.257 59.083 10.398 1.00 49.30 N +ATOM 2442 H ASN A 374 -2.722 61.810 12.258 1.00 0.00 H +ATOM 2443 HA ASN A 374 -4.371 61.235 13.709 1.00 0.00 H +ATOM 2444 HB2 ASN A 374 -4.044 58.366 12.792 1.00 0.00 H +ATOM 2445 HB3 ASN A 374 -5.503 59.178 13.339 1.00 0.00 H +ATOM 2446 HD21 ASN A 374 -3.476 58.500 10.639 1.00 0.00 H +ATOM 2447 HD22 ASN A 374 -4.454 59.399 9.467 1.00 0.00 H +ATOM 2448 N HIS A 375 -2.205 60.560 15.443 1.00 37.89 N +ATOM 2449 CA HIS A 375 -1.591 60.215 16.736 1.00 34.55 C +ATOM 2450 C HIS A 375 -1.043 58.778 16.798 1.00 30.06 C +ATOM 2451 O HIS A 375 -0.968 58.171 17.869 1.00 33.14 O +ATOM 2452 CB HIS A 375 -2.548 60.551 17.896 1.00 37.33 C +ATOM 2453 CG HIS A 375 -3.146 61.936 17.840 1.00 44.51 C +ATOM 2454 ND1 HIS A 375 -4.490 62.229 18.062 1.00 46.17 N +ATOM 2455 CD2 HIS A 375 -2.490 63.098 17.551 1.00 47.32 C +ATOM 2456 CE1 HIS A 375 -4.615 63.555 17.895 1.00 49.15 C +ATOM 2457 NE2 HIS A 375 -3.433 64.105 17.572 1.00 50.82 N +ATOM 2458 H HIS A 375 -1.833 61.354 14.941 1.00 0.00 H +ATOM 2459 HA HIS A 375 -0.716 60.853 16.849 1.00 0.00 H +ATOM 2460 HB2 HIS A 375 -3.365 59.829 17.906 1.00 0.00 H +ATOM 2461 HB3 HIS A 375 -2.008 60.453 18.839 1.00 0.00 H +ATOM 2462 HD2 HIS A 375 -1.448 63.193 17.286 1.00 0.00 H +ATOM 2463 HE1 HIS A 375 -5.548 64.099 17.964 1.00 0.00 H +ATOM 2464 HE2 HIS A 375 -3.313 65.079 17.258 1.00 0.00 H +ATOM 2465 N LEU A 376 -0.653 58.214 15.649 1.00 31.71 N +ATOM 2466 CA LEU A 376 0.066 56.944 15.576 1.00 30.69 C +ATOM 2467 C LEU A 376 1.421 57.121 16.276 1.00 33.87 C +ATOM 2468 O LEU A 376 2.215 57.969 15.874 1.00 30.46 O +ATOM 2469 CB LEU A 376 0.237 56.560 14.091 1.00 29.20 C +ATOM 2470 CG LEU A 376 0.532 55.086 13.743 1.00 39.64 C +ATOM 2471 CD1 LEU A 376 1.231 55.033 12.381 1.00 39.80 C +ATOM 2472 CD2 LEU A 376 1.418 54.323 14.723 1.00 36.37 C +ATOM 2473 H LEU A 376 -0.789 58.736 14.793 1.00 0.00 H +ATOM 2474 HA LEU A 376 -0.522 56.181 16.085 1.00 0.00 H +ATOM 2475 HB2 LEU A 376 -0.692 56.797 13.575 1.00 0.00 H +ATOM 2476 HB3 LEU A 376 1.008 57.201 13.664 1.00 0.00 H +ATOM 2477 HG LEU A 376 -0.415 54.552 13.671 1.00 0.00 H +ATOM 2478 HD11 LEU A 376 1.359 53.998 12.070 1.00 0.00 H +ATOM 2479 HD12 LEU A 376 0.614 55.547 11.644 1.00 0.00 H +ATOM 2480 HD13 LEU A 376 2.199 55.528 12.437 1.00 0.00 H +ATOM 2481 HD21 LEU A 376 1.618 53.319 14.353 1.00 0.00 H +ATOM 2482 HD22 LEU A 376 2.354 54.854 14.871 1.00 0.00 H +ATOM 2483 HD23 LEU A 376 0.905 54.221 15.676 1.00 0.00 H +ATOM 2484 N VAL A 377 1.721 56.320 17.295 1.00 32.89 N +ATOM 2485 CA VAL A 377 3.003 56.363 18.010 1.00 33.17 C +ATOM 2486 C VAL A 377 3.793 55.088 17.768 1.00 32.57 C +ATOM 2487 O VAL A 377 3.250 53.982 17.848 1.00 31.26 O +ATOM 2488 CB VAL A 377 2.816 56.648 19.510 1.00 32.64 C +ATOM 2489 CG1 VAL A 377 4.153 56.654 20.265 1.00 31.32 C +ATOM 2490 CG2 VAL A 377 2.178 58.025 19.704 1.00 24.75 C +ATOM 2491 H VAL A 377 1.025 55.638 17.583 1.00 0.00 H +ATOM 2492 HA VAL A 377 3.595 57.186 17.617 1.00 0.00 H +ATOM 2493 HB VAL A 377 2.169 55.890 19.953 1.00 0.00 H +ATOM 2494 HG11 VAL A 377 3.980 56.952 21.298 1.00 0.00 H +ATOM 2495 HG12 VAL A 377 4.591 55.657 20.269 1.00 0.00 H +ATOM 2496 HG13 VAL A 377 4.841 57.362 19.801 1.00 0.00 H +ATOM 2497 HG21 VAL A 377 2.148 58.274 20.762 1.00 0.00 H +ATOM 2498 HG22 VAL A 377 2.749 58.786 19.175 1.00 0.00 H +ATOM 2499 HG23 VAL A 377 1.161 58.018 19.318 1.00 0.00 H +ATOM 2500 N LYS A 378 5.096 55.232 17.507 1.00 29.95 N +ATOM 2501 CA LYS A 378 6.018 54.100 17.356 1.00 29.73 C +ATOM 2502 C LYS A 378 7.249 54.255 18.234 1.00 33.03 C +ATOM 2503 O LYS A 378 7.882 55.308 18.257 1.00 28.44 O +ATOM 2504 CB LYS A 378 6.401 53.872 15.886 1.00 32.33 C +ATOM 2505 CG LYS A 378 5.171 53.670 14.991 1.00 38.87 C +ATOM 2506 CD LYS A 378 5.565 53.139 13.616 1.00 39.86 C +ATOM 2507 CE LYS A 378 4.323 53.033 12.730 1.00 39.93 C +ATOM 2508 NZ LYS A 378 4.667 52.411 11.438 1.00 37.88 N +ATOM 2509 H LYS A 378 5.467 56.179 17.448 1.00 0.00 H +ATOM 2510 HA LYS A 378 5.504 53.206 17.701 1.00 0.00 H +ATOM 2511 HB2 LYS A 378 6.978 54.724 15.520 1.00 0.00 H +ATOM 2512 HB3 LYS A 378 7.029 52.983 15.834 1.00 0.00 H +ATOM 2513 HG2 LYS A 378 4.487 52.968 15.455 1.00 0.00 H +ATOM 2514 HG3 LYS A 378 4.654 54.620 14.876 1.00 0.00 H +ATOM 2515 HD2 LYS A 378 6.286 53.816 13.155 1.00 0.00 H +ATOM 2516 HD3 LYS A 378 6.020 52.155 13.725 1.00 0.00 H +ATOM 2517 HE2 LYS A 378 3.565 52.443 13.248 1.00 0.00 H +ATOM 2518 HE3 LYS A 378 3.927 54.038 12.563 1.00 0.00 H +ATOM 2519 HZ1 LYS A 378 3.872 52.272 10.840 1.00 0.00 H +ATOM 2520 HZ2 LYS A 378 5.326 53.012 10.923 1.00 0.00 H +ATOM 2521 HZ3 LYS A 378 5.204 51.567 11.575 1.00 0.00 H +ATOM 2522 N VAL A 379 7.601 53.188 18.940 1.00 32.31 N +ATOM 2523 CA VAL A 379 8.845 53.083 19.702 1.00 31.15 C +ATOM 2524 C VAL A 379 10.011 52.848 18.737 1.00 32.16 C +ATOM 2525 O VAL A 379 9.926 52.040 17.809 1.00 29.32 O +ATOM 2526 CB VAL A 379 8.731 51.982 20.776 1.00 33.37 C +ATOM 2527 CG1 VAL A 379 10.052 51.738 21.515 1.00 30.34 C +ATOM 2528 CG2 VAL A 379 7.665 52.337 21.817 1.00 29.56 C +ATOM 2529 H VAL A 379 7.034 52.352 18.842 1.00 0.00 H +ATOM 2530 HA VAL A 379 9.021 54.030 20.216 1.00 0.00 H +ATOM 2531 HB VAL A 379 8.422 51.053 20.307 1.00 0.00 H +ATOM 2532 HG11 VAL A 379 9.889 50.998 22.299 1.00 0.00 H +ATOM 2533 HG12 VAL A 379 10.803 51.352 20.826 1.00 0.00 H +ATOM 2534 HG13 VAL A 379 10.402 52.669 21.962 1.00 0.00 H +ATOM 2535 HG21 VAL A 379 7.591 51.539 22.557 1.00 0.00 H +ATOM 2536 HG22 VAL A 379 7.925 53.270 22.315 1.00 0.00 H +ATOM 2537 HG23 VAL A 379 6.691 52.444 21.339 1.00 0.00 H +ATOM 2538 N ALA A 380 11.113 53.551 18.973 1.00 30.20 N +ATOM 2539 CA ALA A 380 12.369 53.435 18.244 1.00 27.94 C +ATOM 2540 C ALA A 380 13.547 53.415 19.233 1.00 31.12 C +ATOM 2541 O ALA A 380 13.348 53.392 20.451 1.00 30.00 O +ATOM 2542 CB ALA A 380 12.438 54.607 17.258 1.00 23.61 C +ATOM 2543 H ALA A 380 11.106 54.250 19.709 1.00 0.00 H +ATOM 2544 HA ALA A 380 12.391 52.502 17.681 1.00 0.00 H +ATOM 2545 HB1 ALA A 380 13.332 54.526 16.639 1.00 0.00 H +ATOM 2546 HB2 ALA A 380 11.557 54.604 16.616 1.00 0.00 H +ATOM 2547 HB3 ALA A 380 12.469 55.545 17.812 1.00 0.00 H +ATOM 2548 N ASP A 381 14.775 53.405 18.721 1.00 32.71 N +ATOM 2549 CA ASP A 381 15.996 53.513 19.518 1.00 34.41 C +ATOM 2550 C ASP A 381 17.071 54.249 18.715 1.00 34.91 C +ATOM 2551 O ASP A 381 17.702 53.676 17.831 1.00 34.83 O +ATOM 2552 CB ASP A 381 16.469 52.113 19.948 1.00 37.88 C +ATOM 2553 CG ASP A 381 17.612 52.178 20.963 1.00 47.19 C +ATOM 2554 OD1 ASP A 381 17.688 53.209 21.672 1.00 50.37 O +ATOM 2555 OD2 ASP A 381 18.332 51.170 21.106 1.00 52.55 O +ATOM 2556 H ASP A 381 14.887 53.383 17.718 1.00 0.00 H +ATOM 2557 HA ASP A 381 15.785 54.100 20.413 1.00 0.00 H +ATOM 2558 HB2 ASP A 381 15.635 51.586 20.414 1.00 0.00 H +ATOM 2559 HB3 ASP A 381 16.779 51.539 19.074 1.00 0.00 H +ATOM 2560 N PHE A 382 17.246 55.550 18.953 1.00 30.18 N +ATOM 2561 CA PHE A 382 18.149 56.367 18.133 1.00 34.92 C +ATOM 2562 C PHE A 382 19.614 56.321 18.586 1.00 33.20 C +ATOM 2563 O PHE A 382 20.452 57.002 17.994 1.00 35.64 O +ATOM 2564 CB PHE A 382 17.614 57.800 18.032 1.00 34.74 C +ATOM 2565 CG PHE A 382 16.168 57.895 17.598 1.00 38.27 C +ATOM 2566 CD1 PHE A 382 15.250 58.643 18.359 1.00 41.10 C +ATOM 2567 CD2 PHE A 382 15.732 57.197 16.455 1.00 38.21 C +ATOM 2568 CE1 PHE A 382 13.893 58.663 17.998 1.00 43.41 C +ATOM 2569 CE2 PHE A 382 14.377 57.208 16.101 1.00 39.56 C +ATOM 2570 CZ PHE A 382 13.464 57.921 16.889 1.00 39.00 C +ATOM 2571 H PHE A 382 16.690 56.006 19.672 1.00 0.00 H +ATOM 2572 HA PHE A 382 18.151 55.957 17.123 1.00 0.00 H +ATOM 2573 HB2 PHE A 382 17.709 58.267 19.003 1.00 0.00 H +ATOM 2574 HB3 PHE A 382 18.225 58.364 17.326 1.00 0.00 H +ATOM 2575 HD1 PHE A 382 15.574 59.175 19.242 1.00 0.00 H +ATOM 2576 HD2 PHE A 382 16.430 56.627 15.860 1.00 0.00 H +ATOM 2577 HE1 PHE A 382 13.178 59.212 18.597 1.00 0.00 H +ATOM 2578 HE2 PHE A 382 14.033 56.646 15.243 1.00 0.00 H +ATOM 2579 HZ PHE A 382 12.421 57.860 16.660 1.00 0.00 H +ATOM 2580 N GLY A 383 19.952 55.549 19.627 1.00 39.20 N +ATOM 2581 CA GLY A 383 21.319 55.498 20.158 1.00 36.80 C +ATOM 2582 C GLY A 383 21.800 56.863 20.665 1.00 40.70 C +ATOM 2583 O GLY A 383 22.928 57.282 20.401 1.00 41.71 O +ATOM 2584 H GLY A 383 19.243 54.948 20.035 1.00 0.00 H +ATOM 2585 HA2 GLY A 383 21.346 54.791 20.987 1.00 0.00 H +ATOM 2586 HA3 GLY A 383 22.000 55.153 19.380 1.00 0.00 H +ATOM 2587 N LEU A 384 20.926 57.584 21.373 1.00 42.68 N +ATOM 2588 CA LEU A 384 21.126 58.980 21.779 1.00 47.34 C +ATOM 2589 C LEU A 384 22.272 59.210 22.783 1.00 50.06 C +ATOM 2590 O LEU A 384 22.670 60.361 22.973 1.00 46.15 O +ATOM 2591 CB LEU A 384 19.802 59.518 22.339 1.00 42.35 C +ATOM 2592 CG LEU A 384 18.616 59.544 21.363 1.00 46.94 C +ATOM 2593 CD1 LEU A 384 17.359 60.003 22.096 1.00 43.27 C +ATOM 2594 CD2 LEU A 384 18.854 60.493 20.185 1.00 45.26 C +ATOM 2595 H LEU A 384 20.022 57.165 21.549 1.00 0.00 H +ATOM 2596 HA LEU A 384 21.379 59.558 20.897 1.00 0.00 H +ATOM 2597 HB2 LEU A 384 19.530 58.880 23.172 1.00 0.00 H +ATOM 2598 HB3 LEU A 384 19.956 60.524 22.720 1.00 0.00 H +ATOM 2599 HG LEU A 384 18.444 58.534 20.999 1.00 0.00 H +ATOM 2600 HD11 LEU A 384 16.503 59.937 21.423 1.00 0.00 H +ATOM 2601 HD12 LEU A 384 17.176 59.346 22.945 1.00 0.00 H +ATOM 2602 HD13 LEU A 384 17.476 61.033 22.427 1.00 0.00 H +ATOM 2603 HD21 LEU A 384 17.937 60.598 19.605 1.00 0.00 H +ATOM 2604 HD22 LEU A 384 19.155 61.478 20.540 1.00 0.00 H +ATOM 2605 HD23 LEU A 384 19.621 60.088 19.530 1.00 0.00 H +ATOM 2606 N SER A 385 22.839 58.155 23.385 1.00 54.99 N +ATOM 2607 CA SER A 385 23.835 58.213 24.469 1.00 59.78 C +ATOM 2608 C SER A 385 24.937 59.253 24.266 1.00 63.92 C +ATOM 2609 O SER A 385 25.222 60.038 25.168 1.00 62.95 O +ATOM 2610 CB SER A 385 24.506 56.844 24.650 1.00 57.71 C +ATOM 2611 OG SER A 385 23.533 55.856 24.891 1.00 62.16 O +ATOM 2612 H SER A 385 22.438 57.245 23.194 1.00 0.00 H +ATOM 2613 HA SER A 385 23.317 58.462 25.393 1.00 0.00 H +ATOM 2614 HB2 SER A 385 25.067 56.582 23.752 1.00 0.00 H +ATOM 2615 HB3 SER A 385 25.188 56.887 25.500 1.00 0.00 H +ATOM 2616 HG SER A 385 23.946 55.034 25.170 1.00 0.00 H +ATOM 2617 N ARG A 386 25.581 59.262 23.091 1.00 70.27 N +ATOM 2618 CA ARG A 386 26.637 60.233 22.743 1.00 77.37 C +ATOM 2619 C ARG A 386 26.150 61.432 21.928 1.00 79.87 C +ATOM 2620 O ARG A 386 26.932 62.359 21.741 1.00 82.23 O +ATOM 2621 CB ARG A 386 27.780 59.525 22.002 1.00 80.99 C +ATOM 2622 CG ARG A 386 28.802 58.894 22.960 1.00 85.15 C +ATOM 2623 CD ARG A 386 30.084 58.507 22.213 1.00 89.57 C +ATOM 2624 NE ARG A 386 30.761 59.695 21.648 1.00 91.27 N +ATOM 2625 CZ ARG A 386 31.710 59.695 20.731 1.00 92.63 C +ATOM 2626 NH1 ARG A 386 32.203 58.590 20.244 1.00 93.39 N +ATOM 2627 NH2 ARG A 386 32.177 60.824 20.271 1.00 92.14 N +ATOM 2628 H ARG A 386 25.254 58.616 22.383 1.00 0.00 H +ATOM 2629 HA ARG A 386 27.027 60.682 23.656 1.00 0.00 H +ATOM 2630 HB2 ARG A 386 27.378 58.761 21.335 1.00 0.00 H +ATOM 2631 HB3 ARG A 386 28.290 60.256 21.377 1.00 0.00 H +ATOM 2632 HG2 ARG A 386 29.060 59.604 23.746 1.00 0.00 H +ATOM 2633 HG3 ARG A 386 28.367 58.007 23.421 1.00 0.00 H +ATOM 2634 HD2 ARG A 386 30.758 58.001 22.908 1.00 0.00 H +ATOM 2635 HD3 ARG A 386 29.825 57.807 21.415 1.00 0.00 H +ATOM 2636 HE ARG A 386 30.416 60.593 21.943 1.00 0.00 H +ATOM 2637 HH11 ARG A 386 31.800 57.707 20.517 1.00 0.00 H +ATOM 2638 HH12 ARG A 386 32.886 58.598 19.508 1.00 0.00 H +ATOM 2639 HH21 ARG A 386 31.793 61.698 20.582 1.00 0.00 H +ATOM 2640 HH22 ARG A 386 32.889 60.811 19.563 1.00 0.00 H +ATOM 2641 N LEU A 387 24.921 61.391 21.420 1.00 81.96 N +ATOM 2642 CA LEU A 387 24.338 62.448 20.592 1.00 84.55 C +ATOM 2643 C LEU A 387 23.851 63.613 21.455 1.00 86.34 C +ATOM 2644 O LEU A 387 24.130 64.772 21.158 1.00 86.43 O +ATOM 2645 CB LEU A 387 23.180 61.861 19.759 1.00 84.68 C +ATOM 2646 CG LEU A 387 23.572 60.681 18.848 1.00 84.96 C +ATOM 2647 CD1 LEU A 387 22.343 60.157 18.116 1.00 86.73 C +ATOM 2648 CD2 LEU A 387 24.617 61.105 17.814 1.00 84.01 C +ATOM 2649 H LEU A 387 24.312 60.639 21.713 1.00 0.00 H +ATOM 2650 HA LEU A 387 25.096 62.853 19.920 1.00 0.00 H +ATOM 2651 HB2 LEU A 387 22.388 61.535 20.432 1.00 0.00 H +ATOM 2652 HB3 LEU A 387 22.767 62.661 19.140 1.00 0.00 H +ATOM 2653 HG LEU A 387 23.985 59.868 19.445 1.00 0.00 H +ATOM 2654 HD11 LEU A 387 22.629 59.481 17.312 1.00 0.00 H +ATOM 2655 HD12 LEU A 387 21.715 59.589 18.795 1.00 0.00 H +ATOM 2656 HD13 LEU A 387 21.767 60.983 17.708 1.00 0.00 H +ATOM 2657 HD21 LEU A 387 24.807 60.280 17.130 1.00 0.00 H +ATOM 2658 HD22 LEU A 387 24.243 61.962 17.254 1.00 0.00 H +ATOM 2659 HD23 LEU A 387 25.548 61.371 18.309 1.00 0.00 H +ATOM 2660 N MET A 388 23.159 63.297 22.549 1.00 88.35 N +ATOM 2661 CA MET A 388 22.605 64.289 23.464 1.00 88.70 C +ATOM 2662 C MET A 388 23.716 65.110 24.124 1.00 89.12 C +ATOM 2663 O MET A 388 24.657 64.570 24.711 1.00 87.41 O +ATOM 2664 CB MET A 388 21.727 63.589 24.506 1.00 88.38 C +ATOM 2665 CG MET A 388 20.494 62.977 23.832 1.00 88.78 C +ATOM 2666 SD MET A 388 19.070 64.069 23.610 1.00 91.04 S +ATOM 2667 CE MET A 388 18.346 64.051 25.263 1.00 88.29 C +ATOM 2668 H MET A 388 22.992 62.316 22.743 1.00 0.00 H +ATOM 2669 HA MET A 388 21.974 64.969 22.888 1.00 0.00 H +ATOM 2670 HB2 MET A 388 22.310 62.797 24.978 1.00 0.00 H +ATOM 2671 HB3 MET A 388 21.411 64.297 25.272 1.00 0.00 H +ATOM 2672 HG2 MET A 388 20.769 62.598 22.849 1.00 0.00 H +ATOM 2673 HG3 MET A 388 20.179 62.121 24.408 1.00 0.00 H +ATOM 2674 HE1 MET A 388 17.424 64.633 25.253 1.00 0.00 H +ATOM 2675 HE2 MET A 388 18.129 63.025 25.552 1.00 0.00 H +ATOM 2676 HE3 MET A 388 19.051 64.500 25.959 1.00 0.00 H +ATOM 2677 N THR A 389 23.576 66.431 24.038 1.00 90.62 N +ATOM 2678 CA THR A 389 24.518 67.413 24.598 1.00 91.97 C +ATOM 2679 C THR A 389 24.089 67.953 25.964 1.00 92.05 C +ATOM 2680 O THR A 389 24.904 68.562 26.651 1.00 93.05 O +ATOM 2681 CB THR A 389 24.676 68.590 23.627 1.00 92.00 C +ATOM 2682 OG1 THR A 389 23.413 69.165 23.378 1.00 90.66 O +ATOM 2683 CG2 THR A 389 25.263 68.162 22.283 1.00 91.11 C +ATOM 2684 H THR A 389 22.837 66.799 23.455 1.00 0.00 H +ATOM 2685 HA THR A 389 25.493 66.947 24.733 1.00 0.00 H +ATOM 2686 HB THR A 389 25.333 69.336 24.073 1.00 0.00 H +ATOM 2687 HG1 THR A 389 23.538 69.892 22.762 1.00 0.00 H +ATOM 2688 HG21 THR A 389 25.438 69.041 21.665 1.00 0.00 H +ATOM 2689 HG22 THR A 389 26.209 67.648 22.442 1.00 0.00 H +ATOM 2690 HG23 THR A 389 24.580 67.492 21.760 1.00 0.00 H +ATOM 2691 N GLY A 390 22.828 67.743 26.360 1.00 90.27 N +ATOM 2692 CA GLY A 390 22.294 68.173 27.654 1.00 86.71 C +ATOM 2693 C GLY A 390 22.624 67.223 28.810 1.00 84.49 C +ATOM 2694 O GLY A 390 23.355 66.247 28.656 1.00 82.73 O +ATOM 2695 H GLY A 390 22.218 67.253 25.729 1.00 0.00 H +ATOM 2696 HA2 GLY A 390 22.696 69.157 27.902 1.00 0.00 H +ATOM 2697 HA3 GLY A 390 21.210 68.261 27.580 1.00 0.00 H +ATOM 2698 N ASP A 391 22.014 67.484 29.967 1.00 83.44 N +ATOM 2699 CA ASP A 391 22.164 66.684 31.195 1.00 80.54 C +ATOM 2700 C ASP A 391 21.303 65.399 31.215 1.00 75.27 C +ATOM 2701 O ASP A 391 21.178 64.712 32.225 1.00 72.51 O +ATOM 2702 CB ASP A 391 21.853 67.590 32.395 1.00 85.90 C +ATOM 2703 CG ASP A 391 22.351 67.038 33.737 1.00 91.25 C +ATOM 2704 OD1 ASP A 391 21.850 67.549 34.763 1.00 94.88 O +ATOM 2705 OD2 ASP A 391 23.247 66.165 33.738 1.00 95.02 O +ATOM 2706 H ASP A 391 21.453 68.317 30.039 1.00 0.00 H +ATOM 2707 HA ASP A 391 23.207 66.369 31.271 1.00 0.00 H +ATOM 2708 HB2 ASP A 391 22.334 68.557 32.240 1.00 0.00 H +ATOM 2709 HB3 ASP A 391 20.776 67.758 32.442 1.00 0.00 H +ATOM 2710 N THR A 392 20.655 65.056 30.095 1.00 68.61 N +ATOM 2711 CA THR A 392 19.813 63.854 30.027 1.00 63.52 C +ATOM 2712 C THR A 392 20.630 62.591 30.270 1.00 58.70 C +ATOM 2713 O THR A 392 20.189 61.745 31.035 1.00 55.31 O +ATOM 2714 CB THR A 392 19.084 63.734 28.685 1.00 64.03 C +ATOM 2715 OG1 THR A 392 18.327 64.896 28.456 1.00 65.17 O +ATOM 2716 CG2 THR A 392 18.121 62.548 28.632 1.00 61.64 C +ATOM 2717 H THR A 392 20.708 65.669 29.298 1.00 0.00 H +ATOM 2718 HA THR A 392 19.067 63.914 30.818 1.00 0.00 H +ATOM 2719 HB THR A 392 19.817 63.632 27.887 1.00 0.00 H +ATOM 2720 HG1 THR A 392 17.567 64.659 27.920 1.00 0.00 H +ATOM 2721 HG21 THR A 392 17.566 62.556 27.698 1.00 0.00 H +ATOM 2722 HG22 THR A 392 18.670 61.610 28.695 1.00 0.00 H +ATOM 2723 HG23 THR A 392 17.422 62.602 29.464 1.00 0.00 H +ATOM 2724 N TYR A 393 21.805 62.469 29.639 1.00 55.52 N +ATOM 2725 CA TYR A 393 22.701 61.315 29.755 1.00 58.14 C +ATOM 2726 C TYR A 393 24.004 61.726 30.443 1.00 61.89 C +ATOM 2727 O TYR A 393 24.755 62.552 29.919 1.00 62.42 O +ATOM 2728 CB TYR A 393 23.024 60.716 28.375 1.00 55.46 C +ATOM 2729 CG TYR A 393 21.866 60.105 27.623 1.00 55.93 C +ATOM 2730 CD1 TYR A 393 20.970 60.947 26.947 1.00 53.44 C +ATOM 2731 CD2 TYR A 393 21.707 58.704 27.561 1.00 53.95 C +ATOM 2732 CE1 TYR A 393 19.892 60.394 26.243 1.00 53.92 C +ATOM 2733 CE2 TYR A 393 20.653 58.149 26.811 1.00 52.31 C +ATOM 2734 CZ TYR A 393 19.745 59.002 26.155 1.00 53.22 C +ATOM 2735 OH TYR A 393 18.703 58.524 25.440 1.00 49.88 O +ATOM 2736 H TYR A 393 22.160 63.278 29.151 1.00 0.00 H +ATOM 2737 HA TYR A 393 22.223 60.539 30.352 1.00 0.00 H +ATOM 2738 HB2 TYR A 393 23.479 61.482 27.745 1.00 0.00 H +ATOM 2739 HB3 TYR A 393 23.761 59.933 28.508 1.00 0.00 H +ATOM 2740 HD1 TYR A 393 21.106 62.015 26.979 1.00 0.00 H +ATOM 2741 HD2 TYR A 393 22.408 58.049 28.059 1.00 0.00 H +ATOM 2742 HE1 TYR A 393 19.156 61.014 25.763 1.00 0.00 H +ATOM 2743 HE2 TYR A 393 20.530 57.077 26.728 1.00 0.00 H +ATOM 2744 HH TYR A 393 18.724 57.535 25.333 1.00 0.00 H +ATOM 2745 N THR A 394 24.327 61.091 31.566 1.00 63.83 N +ATOM 2746 CA THR A 394 25.551 61.358 32.339 1.00 66.99 C +ATOM 2747 C THR A 394 26.518 60.183 32.304 1.00 68.25 C +ATOM 2748 O THR A 394 26.120 59.029 32.146 1.00 64.94 O +ATOM 2749 CB THR A 394 25.256 61.776 33.787 1.00 67.07 C +ATOM 2750 OG1 THR A 394 23.982 61.360 34.191 1.00 68.14 O +ATOM 2751 CG2 THR A 394 25.294 63.293 33.935 1.00 68.34 C +ATOM 2752 H THR A 394 23.673 60.419 31.959 1.00 0.00 H +ATOM 2753 HA THR A 394 26.076 62.192 31.873 1.00 0.00 H +ATOM 2754 HB THR A 394 26.004 61.344 34.454 1.00 0.00 H +ATOM 2755 HG1 THR A 394 23.387 62.091 33.982 1.00 0.00 H +ATOM 2756 HG21 THR A 394 25.124 63.565 34.976 1.00 0.00 H +ATOM 2757 HG22 THR A 394 26.269 63.678 33.638 1.00 0.00 H +ATOM 2758 HG23 THR A 394 24.526 63.759 33.314 1.00 0.00 H +ATOM 2759 N ALA A 395 27.812 60.501 32.383 1.00 70.62 N +ATOM 2760 CA ALA A 395 28.900 59.540 32.247 1.00 73.39 C +ATOM 2761 C ALA A 395 28.956 58.518 33.391 1.00 74.08 C +ATOM 2762 O ALA A 395 28.719 58.841 34.550 1.00 72.74 O +ATOM 2763 CB ALA A 395 30.224 60.303 32.121 1.00 73.75 C +ATOM 2764 H ALA A 395 28.057 61.450 32.612 1.00 0.00 H +ATOM 2765 HA ALA A 395 28.743 58.978 31.332 1.00 0.00 H +ATOM 2766 HB1 ALA A 395 31.038 59.596 31.954 1.00 0.00 H +ATOM 2767 HB2 ALA A 395 30.176 60.996 31.281 1.00 0.00 H +ATOM 2768 HB3 ALA A 395 30.420 60.858 33.040 1.00 0.00 H +ATOM 2769 N HIS A 396 29.349 57.294 33.047 1.00 78.42 N +ATOM 2770 CA HIS A 396 29.587 56.176 33.957 1.00 82.15 C +ATOM 2771 C HIS A 396 30.443 55.145 33.214 1.00 83.08 C +ATOM 2772 O HIS A 396 30.031 54.637 32.175 1.00 83.77 O +ATOM 2773 CB HIS A 396 28.229 55.598 34.373 1.00 83.55 C +ATOM 2774 CG HIS A 396 28.269 54.263 35.069 1.00 88.06 C +ATOM 2775 ND1 HIS A 396 28.756 53.083 34.511 1.00 89.55 N +ATOM 2776 CD2 HIS A 396 27.675 53.970 36.260 1.00 89.56 C +ATOM 2777 CE1 HIS A 396 28.442 52.107 35.369 1.00 89.09 C +ATOM 2778 NE2 HIS A 396 27.798 52.610 36.434 1.00 90.16 N +ATOM 2779 H HIS A 396 29.412 57.084 32.054 1.00 0.00 H +ATOM 2780 HA HIS A 396 30.108 56.516 34.851 1.00 0.00 H +ATOM 2781 HB2 HIS A 396 27.717 56.317 35.013 1.00 0.00 H +ATOM 2782 HB3 HIS A 396 27.641 55.475 33.476 1.00 0.00 H +ATOM 2783 HD2 HIS A 396 27.123 54.657 36.885 1.00 0.00 H +ATOM 2784 HE1 HIS A 396 28.610 51.054 35.188 1.00 0.00 H +ATOM 2785 HE2 HIS A 396 27.323 52.054 37.135 1.00 0.00 H +ATOM 2786 N ALA A 397 31.667 54.901 33.691 1.00 83.23 N +ATOM 2787 CA ALA A 397 32.578 53.879 33.153 1.00 83.89 C +ATOM 2788 C ALA A 397 32.727 53.875 31.608 1.00 84.00 C +ATOM 2789 O ALA A 397 32.674 52.830 30.967 1.00 84.56 O +ATOM 2790 CB ALA A 397 32.180 52.517 33.737 1.00 83.45 C +ATOM 2791 H ALA A 397 31.915 55.326 34.569 1.00 0.00 H +ATOM 2792 HA ALA A 397 33.569 54.108 33.540 1.00 0.00 H +ATOM 2793 HB1 ALA A 397 32.918 51.765 33.459 1.00 0.00 H +ATOM 2794 HB2 ALA A 397 32.121 52.575 34.824 1.00 0.00 H +ATOM 2795 HB3 ALA A 397 31.207 52.215 33.345 1.00 0.00 H +ATOM 2796 N GLY A 398 32.896 55.052 30.992 1.00 84.25 N +ATOM 2797 CA GLY A 398 33.038 55.193 29.533 1.00 81.86 C +ATOM 2798 C GLY A 398 31.729 55.112 28.733 1.00 80.53 C +ATOM 2799 O GLY A 398 31.731 55.401 27.538 1.00 81.57 O +ATOM 2800 H GLY A 398 32.875 55.885 31.555 1.00 0.00 H +ATOM 2801 HA2 GLY A 398 33.502 56.153 29.313 1.00 0.00 H +ATOM 2802 HA3 GLY A 398 33.699 54.408 29.162 1.00 0.00 H +ATOM 2803 N ALA A 399 30.612 54.787 29.378 1.00 77.56 N +ATOM 2804 CA ALA A 399 29.265 54.864 28.831 1.00 73.84 C +ATOM 2805 C ALA A 399 28.513 56.083 29.396 1.00 71.11 C +ATOM 2806 O ALA A 399 29.023 56.817 30.249 1.00 69.14 O +ATOM 2807 CB ALA A 399 28.570 53.531 29.131 1.00 72.33 C +ATOM 2808 H ALA A 399 30.675 54.546 30.362 1.00 0.00 H +ATOM 2809 HA ALA A 399 29.313 54.979 27.747 1.00 0.00 H +ATOM 2810 HB1 ALA A 399 27.538 53.546 28.780 1.00 0.00 H +ATOM 2811 HB2 ALA A 399 29.103 52.721 28.631 1.00 0.00 H +ATOM 2812 HB3 ALA A 399 28.583 53.341 30.204 1.00 0.00 H +ATOM 2813 N LYS A 400 27.291 56.320 28.910 1.00 66.15 N +ATOM 2814 CA LYS A 400 26.380 57.317 29.479 1.00 60.05 C +ATOM 2815 C LYS A 400 24.982 56.740 29.648 1.00 57.02 C +ATOM 2816 O LYS A 400 24.537 55.974 28.796 1.00 51.53 O +ATOM 2817 CB LYS A 400 26.310 58.601 28.646 1.00 63.63 C +ATOM 2818 CG LYS A 400 27.627 59.366 28.454 1.00 65.73 C +ATOM 2819 CD LYS A 400 27.285 60.728 27.840 1.00 71.53 C +ATOM 2820 CE LYS A 400 28.477 61.670 27.687 1.00 76.29 C +ATOM 2821 NZ LYS A 400 27.997 62.982 27.178 1.00 81.43 N +ATOM 2822 H LYS A 400 26.894 55.649 28.265 1.00 0.00 H +ATOM 2823 HA LYS A 400 26.739 57.566 30.474 1.00 0.00 H +ATOM 2824 HB2 LYS A 400 25.872 58.381 27.670 1.00 0.00 H +ATOM 2825 HB3 LYS A 400 25.638 59.262 29.189 1.00 0.00 H +ATOM 2826 HG2 LYS A 400 28.108 59.521 29.414 1.00 0.00 H +ATOM 2827 HG3 LYS A 400 28.293 58.809 27.794 1.00 0.00 H +ATOM 2828 HD2 LYS A 400 26.851 60.563 26.858 1.00 0.00 H +ATOM 2829 HD3 LYS A 400 26.537 61.217 28.466 1.00 0.00 H +ATOM 2830 HE2 LYS A 400 28.955 61.795 28.664 1.00 0.00 H +ATOM 2831 HE3 LYS A 400 29.198 61.225 26.996 1.00 0.00 H +ATOM 2832 HZ1 LYS A 400 28.748 63.649 27.067 1.00 0.00 H +ATOM 2833 HZ2 LYS A 400 27.507 62.876 26.296 1.00 0.00 H +ATOM 2834 HZ3 LYS A 400 27.314 63.377 27.821 1.00 0.00 H +ATOM 2835 N PHE A 401 24.292 57.151 30.709 1.00 53.43 N +ATOM 2836 CA PHE A 401 22.978 56.621 31.078 1.00 54.17 C +ATOM 2837 C PHE A 401 22.013 57.748 31.449 1.00 51.94 C +ATOM 2838 O PHE A 401 22.430 58.729 32.074 1.00 52.64 O +ATOM 2839 CB PHE A 401 23.102 55.639 32.248 1.00 60.83 C +ATOM 2840 CG PHE A 401 24.032 54.478 31.979 1.00 68.33 C +ATOM 2841 CD1 PHE A 401 25.414 54.645 32.157 1.00 72.03 C +ATOM 2842 CD2 PHE A 401 23.528 53.242 31.540 1.00 71.61 C +ATOM 2843 CE1 PHE A 401 26.294 53.577 31.919 1.00 73.29 C +ATOM 2844 CE2 PHE A 401 24.407 52.169 31.306 1.00 73.80 C +ATOM 2845 CZ PHE A 401 25.790 52.337 31.497 1.00 75.20 C +ATOM 2846 H PHE A 401 24.736 57.801 31.349 1.00 0.00 H +ATOM 2847 HA PHE A 401 22.579 56.069 30.228 1.00 0.00 H +ATOM 2848 HB2 PHE A 401 23.460 56.179 33.126 1.00 0.00 H +ATOM 2849 HB3 PHE A 401 22.112 55.252 32.490 1.00 0.00 H +ATOM 2850 HD1 PHE A 401 25.788 55.599 32.491 1.00 0.00 H +ATOM 2851 HD2 PHE A 401 22.468 53.121 31.379 1.00 0.00 H +ATOM 2852 HE1 PHE A 401 27.355 53.693 32.091 1.00 0.00 H +ATOM 2853 HE2 PHE A 401 24.021 51.217 30.975 1.00 0.00 H +ATOM 2854 HZ PHE A 401 26.467 51.511 31.335 1.00 0.00 H +ATOM 2855 N PRO A 402 20.723 57.622 31.097 1.00 47.72 N +ATOM 2856 CA PRO A 402 19.715 58.598 31.456 1.00 43.12 C +ATOM 2857 C PRO A 402 19.243 58.379 32.894 1.00 41.65 C +ATOM 2858 O PRO A 402 18.231 57.727 33.124 1.00 41.87 O +ATOM 2859 CB PRO A 402 18.626 58.431 30.396 1.00 43.24 C +ATOM 2860 CG PRO A 402 18.658 56.928 30.122 1.00 46.92 C +ATOM 2861 CD PRO A 402 20.138 56.583 30.259 1.00 46.81 C +ATOM 2862 HA PRO A 402 20.144 59.579 31.388 1.00 0.00 H +ATOM 2863 HB2 PRO A 402 18.917 58.971 29.494 1.00 0.00 H +ATOM 2864 HB3 PRO A 402 17.650 58.766 30.738 1.00 0.00 H +ATOM 2865 HG2 PRO A 402 18.288 56.691 29.127 1.00 0.00 H +ATOM 2866 HG3 PRO A 402 18.084 56.392 30.877 1.00 0.00 H +ATOM 2867 HD2 PRO A 402 20.603 56.599 29.274 1.00 0.00 H +ATOM 2868 HD3 PRO A 402 20.250 55.596 30.710 1.00 0.00 H +ATOM 2869 N ILE A 403 19.984 58.882 33.887 1.00 39.52 N +ATOM 2870 CA ILE A 403 19.797 58.562 35.321 1.00 37.49 C +ATOM 2871 C ILE A 403 18.333 58.617 35.776 1.00 40.02 C +ATOM 2872 O ILE A 403 17.865 57.699 36.438 1.00 37.28 O +ATOM 2873 CB ILE A 403 20.669 59.490 36.201 1.00 41.72 C +ATOM 2874 CG1 ILE A 403 22.169 59.361 35.863 1.00 41.29 C +ATOM 2875 CG2 ILE A 403 20.439 59.258 37.706 1.00 37.34 C +ATOM 2876 CD1 ILE A 403 22.809 57.989 36.093 1.00 43.36 C +ATOM 2877 H ILE A 403 20.834 59.365 33.619 1.00 0.00 H +ATOM 2878 HA ILE A 403 20.120 57.536 35.488 1.00 0.00 H +ATOM 2879 HB ILE A 403 20.381 60.521 35.988 1.00 0.00 H +ATOM 2880 HG12 ILE A 403 22.309 59.613 34.815 1.00 0.00 H +ATOM 2881 HG13 ILE A 403 22.722 60.093 36.452 1.00 0.00 H +ATOM 2882 HG21 ILE A 403 21.148 59.851 38.287 1.00 0.00 H +ATOM 2883 HG22 ILE A 403 19.432 59.560 37.996 1.00 0.00 H +ATOM 2884 HG23 ILE A 403 20.572 58.204 37.957 1.00 0.00 H +ATOM 2885 HD11 ILE A 403 23.857 58.033 35.795 1.00 0.00 H +ATOM 2886 HD12 ILE A 403 22.764 57.727 37.149 1.00 0.00 H +ATOM 2887 HD13 ILE A 403 22.314 57.227 35.493 1.00 0.00 H +ATOM 2888 N LYS A 404 17.585 59.644 35.361 1.00 38.46 N +ATOM 2889 CA LYS A 404 16.173 59.838 35.728 1.00 39.37 C +ATOM 2890 C LYS A 404 15.175 58.864 35.069 1.00 36.29 C +ATOM 2891 O LYS A 404 14.026 58.829 35.488 1.00 39.06 O +ATOM 2892 CB LYS A 404 15.801 61.300 35.458 1.00 40.02 C +ATOM 2893 CG LYS A 404 16.409 62.260 36.499 1.00 46.10 C +ATOM 2894 CD LYS A 404 16.142 63.716 36.096 1.00 52.97 C +ATOM 2895 CE LYS A 404 16.309 64.732 37.236 1.00 57.06 C +ATOM 2896 NZ LYS A 404 17.698 64.876 37.719 1.00 60.00 N +ATOM 2897 H LYS A 404 18.028 60.326 34.764 1.00 0.00 H +ATOM 2898 HA LYS A 404 16.061 59.648 36.798 1.00 0.00 H +ATOM 2899 HB2 LYS A 404 16.124 61.581 34.454 1.00 0.00 H +ATOM 2900 HB3 LYS A 404 14.720 61.391 35.502 1.00 0.00 H +ATOM 2901 HG2 LYS A 404 15.961 62.060 37.472 1.00 0.00 H +ATOM 2902 HG3 LYS A 404 17.486 62.105 36.572 1.00 0.00 H +ATOM 2903 HD2 LYS A 404 16.796 63.989 35.267 1.00 0.00 H +ATOM 2904 HD3 LYS A 404 15.121 63.780 35.728 1.00 0.00 H +ATOM 2905 HE2 LYS A 404 15.923 65.699 36.901 1.00 0.00 H +ATOM 2906 HE3 LYS A 404 15.697 64.435 38.076 1.00 0.00 H +ATOM 2907 HZ1 LYS A 404 17.704 65.546 38.494 1.00 0.00 H +ATOM 2908 HZ2 LYS A 404 18.056 64.005 38.078 1.00 0.00 H +ATOM 2909 HZ3 LYS A 404 18.306 65.242 36.998 1.00 0.00 H +ATOM 2910 N TRP A 405 15.595 58.076 34.078 1.00 35.32 N +ATOM 2911 CA TRP A 405 14.824 56.970 33.483 1.00 35.99 C +ATOM 2912 C TRP A 405 15.344 55.587 33.910 1.00 41.30 C +ATOM 2913 O TRP A 405 14.700 54.575 33.643 1.00 38.47 O +ATOM 2914 CB TRP A 405 14.839 57.087 31.951 1.00 33.55 C +ATOM 2915 CG TRP A 405 14.033 58.208 31.371 1.00 33.15 C +ATOM 2916 CD1 TRP A 405 12.816 58.070 30.794 1.00 33.65 C +ATOM 2917 CD2 TRP A 405 14.351 59.631 31.285 1.00 33.64 C +ATOM 2918 NE1 TRP A 405 12.365 59.298 30.358 1.00 33.22 N +ATOM 2919 CE2 TRP A 405 13.270 60.296 30.632 1.00 36.16 C +ATOM 2920 CE3 TRP A 405 15.460 60.426 31.653 1.00 30.32 C +ATOM 2921 CZ2 TRP A 405 13.292 61.667 30.357 1.00 33.71 C +ATOM 2922 CZ3 TRP A 405 15.483 61.810 31.392 1.00 33.76 C +ATOM 2923 CH2 TRP A 405 14.403 62.431 30.745 1.00 38.41 C +ATOM 2924 H TRP A 405 16.560 58.161 33.789 1.00 0.00 H +ATOM 2925 HA TRP A 405 13.786 57.024 33.806 1.00 0.00 H +ATOM 2926 HB2 TRP A 405 15.870 57.181 31.611 1.00 0.00 H +ATOM 2927 HB3 TRP A 405 14.449 56.159 31.530 1.00 0.00 H +ATOM 2928 HD1 TRP A 405 12.283 57.130 30.668 1.00 0.00 H +ATOM 2929 HE1 TRP A 405 11.482 59.439 29.848 1.00 0.00 H +ATOM 2930 HE3 TRP A 405 16.295 59.962 32.152 1.00 0.00 H +ATOM 2931 HZ2 TRP A 405 12.452 62.135 29.865 1.00 0.00 H +ATOM 2932 HZ3 TRP A 405 16.336 62.401 31.696 1.00 0.00 H +ATOM 2933 HH2 TRP A 405 14.416 63.495 30.552 1.00 0.00 H +ATOM 2934 N THR A 406 16.514 55.521 34.549 1.00 41.28 N +ATOM 2935 CA THR A 406 17.189 54.263 34.884 1.00 40.75 C +ATOM 2936 C THR A 406 16.650 53.662 36.187 1.00 41.94 C +ATOM 2937 O THR A 406 16.575 54.341 37.208 1.00 43.75 O +ATOM 2938 CB THR A 406 18.711 54.470 34.962 1.00 38.69 C +ATOM 2939 OG1 THR A 406 19.239 55.013 33.771 1.00 34.99 O +ATOM 2940 CG2 THR A 406 19.472 53.165 35.138 1.00 39.19 C +ATOM 2941 H THR A 406 16.977 56.382 34.801 1.00 0.00 H +ATOM 2942 HA THR A 406 16.998 53.555 34.080 1.00 0.00 H +ATOM 2943 HB THR A 406 18.948 55.147 35.781 1.00 0.00 H +ATOM 2944 HG1 THR A 406 19.453 55.923 33.946 1.00 0.00 H +ATOM 2945 HG21 THR A 406 20.544 53.358 35.109 1.00 0.00 H +ATOM 2946 HG22 THR A 406 19.230 52.740 36.104 1.00 0.00 H +ATOM 2947 HG23 THR A 406 19.209 52.473 34.339 1.00 0.00 H +ATOM 2948 N ALA A 407 16.311 52.369 36.169 1.00 42.11 N +ATOM 2949 CA ALA A 407 15.858 51.647 37.358 1.00 39.06 C +ATOM 2950 C ALA A 407 16.958 51.546 38.439 1.00 40.96 C +ATOM 2951 O ALA A 407 18.144 51.497 38.091 1.00 36.87 O +ATOM 2952 CB ALA A 407 15.381 50.257 36.930 1.00 37.96 C +ATOM 2953 H ALA A 407 16.363 51.866 35.301 1.00 0.00 H +ATOM 2954 HA ALA A 407 15.008 52.194 37.762 1.00 0.00 H +ATOM 2955 HB1 ALA A 407 14.867 49.777 37.761 1.00 0.00 H +ATOM 2956 HB2 ALA A 407 14.690 50.346 36.096 1.00 0.00 H +ATOM 2957 HB3 ALA A 407 16.233 49.644 36.634 1.00 0.00 H +ATOM 2958 N PRO A 408 16.606 51.434 39.735 1.00 44.10 N +ATOM 2959 CA PRO A 408 17.582 51.335 40.819 1.00 45.53 C +ATOM 2960 C PRO A 408 18.594 50.203 40.630 1.00 46.35 C +ATOM 2961 O PRO A 408 19.800 50.427 40.738 1.00 48.43 O +ATOM 2962 CB PRO A 408 16.758 51.142 42.094 1.00 47.24 C +ATOM 2963 CG PRO A 408 15.434 51.823 41.763 1.00 48.10 C +ATOM 2964 CD PRO A 408 15.259 51.518 40.280 1.00 44.89 C +ATOM 2965 HA PRO A 408 18.122 52.279 40.885 1.00 0.00 H +ATOM 2966 HB2 PRO A 408 17.251 51.606 42.946 1.00 0.00 H +ATOM 2967 HB3 PRO A 408 16.579 50.084 42.288 1.00 0.00 H +ATOM 2968 HG2 PRO A 408 15.529 52.898 41.911 1.00 0.00 H +ATOM 2969 HG3 PRO A 408 14.611 51.423 42.356 1.00 0.00 H +ATOM 2970 HD2 PRO A 408 14.685 52.317 39.815 1.00 0.00 H +ATOM 2971 HD3 PRO A 408 14.749 50.562 40.156 1.00 0.00 H +ATOM 2972 N GLU A 409 18.141 49.002 40.254 1.00 44.60 N +ATOM 2973 CA GLU A 409 19.041 47.868 40.025 1.00 48.75 C +ATOM 2974 C GLU A 409 19.992 48.082 38.834 1.00 48.69 C +ATOM 2975 O GLU A 409 21.088 47.516 38.797 1.00 48.37 O +ATOM 2976 CB GLU A 409 18.239 46.562 39.874 1.00 51.61 C +ATOM 2977 CG GLU A 409 17.474 46.355 38.552 1.00 51.25 C +ATOM 2978 CD GLU A 409 16.070 46.963 38.493 1.00 52.13 C +ATOM 2979 OE1 GLU A 409 15.717 47.837 39.315 1.00 48.09 O +ATOM 2980 OE2 GLU A 409 15.299 46.531 37.607 1.00 50.69 O +ATOM 2981 H GLU A 409 17.139 48.853 40.139 1.00 0.00 H +ATOM 2982 HA GLU A 409 19.665 47.778 40.912 1.00 0.00 H +ATOM 2983 HB2 GLU A 409 18.960 45.747 39.947 1.00 0.00 H +ATOM 2984 HB3 GLU A 409 17.556 46.448 40.716 1.00 0.00 H +ATOM 2985 HG2 GLU A 409 18.060 46.708 37.707 1.00 0.00 H +ATOM 2986 HG3 GLU A 409 17.370 45.275 38.416 1.00 0.00 H +ATOM 2987 N SER A 410 19.591 48.909 37.867 1.00 46.21 N +ATOM 2988 CA SER A 410 20.421 49.285 36.724 1.00 46.83 C +ATOM 2989 C SER A 410 21.482 50.317 37.115 1.00 48.01 C +ATOM 2990 O SER A 410 22.607 50.209 36.636 1.00 46.85 O +ATOM 2991 CB SER A 410 19.559 49.827 35.582 1.00 48.84 C +ATOM 2992 OG SER A 410 18.635 48.869 35.109 1.00 50.50 O +ATOM 2993 H SER A 410 18.696 49.371 37.970 1.00 0.00 H +ATOM 2994 HA SER A 410 20.939 48.402 36.355 1.00 0.00 H +ATOM 2995 HB2 SER A 410 18.992 50.682 35.930 1.00 0.00 H +ATOM 2996 HB3 SER A 410 20.209 50.133 34.761 1.00 0.00 H +ATOM 2997 HG SER A 410 18.621 48.909 34.151 1.00 0.00 H +ATOM 2998 N LEU A 411 21.163 51.268 38.006 1.00 48.40 N +ATOM 2999 CA LEU A 411 22.138 52.217 38.563 1.00 50.19 C +ATOM 3000 C LEU A 411 23.156 51.514 39.474 1.00 51.28 C +ATOM 3001 O LEU A 411 24.356 51.741 39.343 1.00 51.73 O +ATOM 3002 CB LEU A 411 21.413 53.333 39.352 1.00 47.23 C +ATOM 3003 CG LEU A 411 20.578 54.317 38.515 1.00 48.52 C +ATOM 3004 CD1 LEU A 411 19.820 55.286 39.422 1.00 45.76 C +ATOM 3005 CD2 LEU A 411 21.454 55.144 37.575 1.00 40.71 C +ATOM 3006 H LEU A 411 20.214 51.288 38.366 1.00 0.00 H +ATOM 3007 HA LEU A 411 22.713 52.660 37.748 1.00 0.00 H +ATOM 3008 HB2 LEU A 411 20.760 52.865 40.090 1.00 0.00 H +ATOM 3009 HB3 LEU A 411 22.162 53.906 39.901 1.00 0.00 H +ATOM 3010 HG LEU A 411 19.846 53.767 37.934 1.00 0.00 H +ATOM 3011 HD11 LEU A 411 19.225 55.969 38.815 1.00 0.00 H +ATOM 3012 HD12 LEU A 411 19.138 54.727 40.060 1.00 0.00 H +ATOM 3013 HD13 LEU A 411 20.516 55.855 40.037 1.00 0.00 H +ATOM 3014 HD21 LEU A 411 20.838 55.876 37.059 1.00 0.00 H +ATOM 3015 HD22 LEU A 411 22.225 55.657 38.148 1.00 0.00 H +ATOM 3016 HD23 LEU A 411 21.925 54.502 36.834 1.00 0.00 H +ATOM 3017 N ALA A 412 22.681 50.661 40.385 1.00 54.06 N +ATOM 3018 CA ALA A 412 23.515 50.013 41.395 1.00 58.27 C +ATOM 3019 C ALA A 412 24.314 48.810 40.861 1.00 60.49 C +ATOM 3020 O ALA A 412 25.505 48.688 41.140 1.00 60.92 O +ATOM 3021 CB ALA A 412 22.612 49.605 42.564 1.00 58.21 C +ATOM 3022 H ALA A 412 21.674 50.565 40.468 1.00 0.00 H +ATOM 3023 HA ALA A 412 24.240 50.738 41.770 1.00 0.00 H +ATOM 3024 HB1 ALA A 412 23.204 49.105 43.331 1.00 0.00 H +ATOM 3025 HB2 ALA A 412 22.152 50.491 43.002 1.00 0.00 H +ATOM 3026 HB3 ALA A 412 21.827 48.930 42.225 1.00 0.00 H +ATOM 3027 N TYR A 413 23.680 47.912 40.098 1.00 59.20 N +ATOM 3028 CA TYR A 413 24.282 46.632 39.692 1.00 58.77 C +ATOM 3029 C TYR A 413 24.538 46.513 38.186 1.00 58.06 C +ATOM 3030 O TYR A 413 24.910 45.436 37.722 1.00 56.71 O +ATOM 3031 CB TYR A 413 23.427 45.461 40.202 1.00 61.91 C +ATOM 3032 CG TYR A 413 23.149 45.500 41.690 1.00 66.69 C +ATOM 3033 CD1 TYR A 413 21.907 45.966 42.156 1.00 67.31 C +ATOM 3034 CD2 TYR A 413 24.147 45.114 42.606 1.00 69.07 C +ATOM 3035 CE1 TYR A 413 21.659 46.054 43.537 1.00 70.56 C +ATOM 3036 CE2 TYR A 413 23.903 45.199 43.990 1.00 71.26 C +ATOM 3037 CZ TYR A 413 22.658 45.673 44.456 1.00 72.53 C +ATOM 3038 OH TYR A 413 22.418 45.771 45.788 1.00 74.20 O +ATOM 3039 H TYR A 413 22.699 48.062 39.893 1.00 0.00 H +ATOM 3040 HA TYR A 413 25.260 46.538 40.164 1.00 0.00 H +ATOM 3041 HB2 TYR A 413 22.481 45.448 39.660 1.00 0.00 H +ATOM 3042 HB3 TYR A 413 23.940 44.525 39.978 1.00 0.00 H +ATOM 3043 HD1 TYR A 413 21.149 46.269 41.452 1.00 0.00 H +ATOM 3044 HD2 TYR A 413 25.108 44.775 42.246 1.00 0.00 H +ATOM 3045 HE1 TYR A 413 20.717 46.430 43.910 1.00 0.00 H +ATOM 3046 HE2 TYR A 413 24.667 44.914 44.695 1.00 0.00 H +ATOM 3047 HH TYR A 413 23.212 45.965 46.287 1.00 0.00 H +ATOM 3048 N ASN A 414 24.313 47.573 37.398 1.00 57.88 N +ATOM 3049 CA ASN A 414 24.358 47.526 35.928 1.00 57.55 C +ATOM 3050 C ASN A 414 23.428 46.446 35.330 1.00 55.09 C +ATOM 3051 O ASN A 414 23.642 45.968 34.211 1.00 54.13 O +ATOM 3052 CB ASN A 414 25.814 47.415 35.434 1.00 58.44 C +ATOM 3053 CG ASN A 414 26.710 48.501 35.991 1.00 65.24 C +ATOM 3054 OD1 ASN A 414 26.512 49.678 35.759 1.00 69.44 O +ATOM 3055 ND2 ASN A 414 27.733 48.149 36.733 1.00 65.50 N +ATOM 3056 H ASN A 414 24.040 48.447 37.832 1.00 0.00 H +ATOM 3057 HA ASN A 414 23.975 48.481 35.567 1.00 0.00 H +ATOM 3058 HB2 ASN A 414 26.217 46.438 35.695 1.00 0.00 H +ATOM 3059 HB3 ASN A 414 25.831 47.503 34.349 1.00 0.00 H +ATOM 3060 HD21 ASN A 414 27.854 47.188 36.990 1.00 0.00 H +ATOM 3061 HD22 ASN A 414 28.254 48.894 37.155 1.00 0.00 H +ATOM 3062 N LYS A 415 22.399 46.018 36.077 1.00 54.46 N +ATOM 3063 CA LYS A 415 21.503 44.927 35.684 1.00 56.97 C +ATOM 3064 C LYS A 415 20.321 45.456 34.873 1.00 57.47 C +ATOM 3065 O LYS A 415 19.293 45.826 35.426 1.00 56.38 O +ATOM 3066 CB LYS A 415 21.043 44.154 36.932 1.00 59.32 C +ATOM 3067 CG LYS A 415 20.170 42.952 36.524 1.00 63.50 C +ATOM 3068 CD LYS A 415 19.461 42.313 37.724 1.00 67.65 C +ATOM 3069 CE LYS A 415 18.280 41.447 37.260 1.00 66.61 C +ATOM 3070 NZ LYS A 415 17.178 42.283 36.704 1.00 65.11 N +ATOM 3071 H LYS A 415 22.251 46.460 36.979 1.00 0.00 H +ATOM 3072 HA LYS A 415 22.060 44.231 35.055 1.00 0.00 H +ATOM 3073 HB2 LYS A 415 21.914 43.797 37.486 1.00 0.00 H +ATOM 3074 HB3 LYS A 415 20.474 44.827 37.579 1.00 0.00 H +ATOM 3075 HG2 LYS A 415 19.416 43.274 35.810 1.00 0.00 H +ATOM 3076 HG3 LYS A 415 20.792 42.204 36.031 1.00 0.00 H +ATOM 3077 HD2 LYS A 415 20.177 41.700 38.273 1.00 0.00 H +ATOM 3078 HD3 LYS A 415 19.093 43.089 38.397 1.00 0.00 H +ATOM 3079 HE2 LYS A 415 18.637 40.734 36.512 1.00 0.00 H +ATOM 3080 HE3 LYS A 415 17.914 40.879 38.121 1.00 0.00 H +ATOM 3081 HZ1 LYS A 415 16.388 41.726 36.406 1.00 0.00 H +ATOM 3082 HZ2 LYS A 415 16.853 42.955 37.391 1.00 0.00 H +ATOM 3083 HZ3 LYS A 415 17.493 42.827 35.908 1.00 0.00 H +ATOM 3084 N PHE A 416 20.421 45.374 33.552 1.00 56.66 N +ATOM 3085 CA PHE A 416 19.310 45.672 32.646 1.00 53.96 C +ATOM 3086 C PHE A 416 18.467 44.425 32.362 1.00 54.00 C +ATOM 3087 O PHE A 416 18.992 43.340 32.120 1.00 53.61 O +ATOM 3088 CB PHE A 416 19.836 46.305 31.356 1.00 54.41 C +ATOM 3089 CG PHE A 416 20.437 47.678 31.584 1.00 57.70 C +ATOM 3090 CD1 PHE A 416 21.719 47.807 32.150 1.00 56.17 C +ATOM 3091 CD2 PHE A 416 19.689 48.834 31.286 1.00 57.60 C +ATOM 3092 CE1 PHE A 416 22.232 49.075 32.469 1.00 56.74 C +ATOM 3093 CE2 PHE A 416 20.211 50.105 31.580 1.00 56.94 C +ATOM 3094 CZ PHE A 416 21.471 50.222 32.191 1.00 58.24 C +ATOM 3095 H PHE A 416 21.302 45.074 33.170 1.00 0.00 H +ATOM 3096 HA PHE A 416 18.657 46.407 33.122 1.00 0.00 H +ATOM 3097 HB2 PHE A 416 20.583 45.647 30.912 1.00 0.00 H +ATOM 3098 HB3 PHE A 416 19.011 46.395 30.649 1.00 0.00 H +ATOM 3099 HD1 PHE A 416 22.306 46.932 32.375 1.00 0.00 H +ATOM 3100 HD2 PHE A 416 18.703 48.753 30.850 1.00 0.00 H +ATOM 3101 HE1 PHE A 416 23.200 49.172 32.945 1.00 0.00 H +ATOM 3102 HE2 PHE A 416 19.632 50.995 31.359 1.00 0.00 H +ATOM 3103 HZ PHE A 416 21.854 51.196 32.459 1.00 0.00 H +ATOM 3104 N SER A 417 17.148 44.586 32.360 1.00 51.25 N +ATOM 3105 CA SER A 417 16.173 43.554 31.984 1.00 48.77 C +ATOM 3106 C SER A 417 14.884 44.213 31.508 1.00 48.47 C +ATOM 3107 O SER A 417 14.707 45.411 31.689 1.00 45.86 O +ATOM 3108 CB SER A 417 15.874 42.629 33.171 1.00 49.71 C +ATOM 3109 OG SER A 417 15.380 43.350 34.298 1.00 49.29 O +ATOM 3110 H SER A 417 16.784 45.525 32.520 1.00 0.00 H +ATOM 3111 HA SER A 417 16.574 42.954 31.167 1.00 0.00 H +ATOM 3112 HB2 SER A 417 15.132 41.889 32.866 1.00 0.00 H +ATOM 3113 HB3 SER A 417 16.781 42.086 33.438 1.00 0.00 H +ATOM 3114 HG SER A 417 15.264 44.268 34.066 1.00 0.00 H +ATOM 3115 N ILE A 418 13.926 43.439 31.009 1.00 43.31 N +ATOM 3116 CA ILE A 418 12.597 43.960 30.665 1.00 45.38 C +ATOM 3117 C ILE A 418 11.939 44.701 31.853 1.00 45.20 C +ATOM 3118 O ILE A 418 11.332 45.749 31.684 1.00 46.64 O +ATOM 3119 CB ILE A 418 11.775 42.798 30.075 1.00 42.31 C +ATOM 3120 CG1 ILE A 418 10.460 43.264 29.433 1.00 42.23 C +ATOM 3121 CG2 ILE A 418 11.563 41.633 31.065 1.00 42.45 C +ATOM 3122 CD1 ILE A 418 9.304 43.506 30.403 1.00 47.27 C +ATOM 3123 H ILE A 418 14.114 42.469 30.813 1.00 0.00 H +ATOM 3124 HA ILE A 418 12.722 44.702 29.873 1.00 0.00 H +ATOM 3125 HB ILE A 418 12.367 42.394 29.250 1.00 0.00 H +ATOM 3126 HG12 ILE A 418 10.631 44.165 28.842 1.00 0.00 H +ATOM 3127 HG13 ILE A 418 10.149 42.484 28.744 1.00 0.00 H +ATOM 3128 HG21 ILE A 418 10.921 40.885 30.594 1.00 0.00 H +ATOM 3129 HG22 ILE A 418 12.510 41.153 31.305 1.00 0.00 H +ATOM 3130 HG23 ILE A 418 11.082 41.966 31.981 1.00 0.00 H +ATOM 3131 HD11 ILE A 418 8.383 43.548 29.845 1.00 0.00 H +ATOM 3132 HD12 ILE A 418 9.196 42.701 31.124 1.00 0.00 H +ATOM 3133 HD13 ILE A 418 9.426 44.442 30.926 1.00 0.00 H +ATOM 3134 N LYS A 419 12.186 44.271 33.100 1.00 44.70 N +ATOM 3135 CA LYS A 419 11.745 44.995 34.311 1.00 43.08 C +ATOM 3136 C LYS A 419 12.365 46.389 34.519 1.00 40.19 C +ATOM 3137 O LYS A 419 11.731 47.222 35.166 1.00 40.34 O +ATOM 3138 CB LYS A 419 11.990 44.118 35.549 1.00 45.94 C +ATOM 3139 CG LYS A 419 10.756 43.317 35.987 1.00 47.85 C +ATOM 3140 CD LYS A 419 10.122 42.403 34.932 1.00 45.75 C +ATOM 3141 CE LYS A 419 8.918 41.625 35.491 1.00 51.99 C +ATOM 3142 NZ LYS A 419 7.718 42.470 35.710 1.00 48.56 N +ATOM 3143 H LYS A 419 12.662 43.389 33.203 1.00 0.00 H +ATOM 3144 HA LYS A 419 10.672 45.188 34.227 1.00 0.00 H +ATOM 3145 HB2 LYS A 419 12.831 43.442 35.386 1.00 0.00 H +ATOM 3146 HB3 LYS A 419 12.252 44.766 36.385 1.00 0.00 H +ATOM 3147 HG2 LYS A 419 11.054 42.685 36.822 1.00 0.00 H +ATOM 3148 HG3 LYS A 419 10.002 44.025 36.328 1.00 0.00 H +ATOM 3149 HD2 LYS A 419 9.795 42.984 34.070 1.00 0.00 H +ATOM 3150 HD3 LYS A 419 10.868 41.684 34.597 1.00 0.00 H +ATOM 3151 HE2 LYS A 419 8.658 40.839 34.777 1.00 0.00 H +ATOM 3152 HE3 LYS A 419 9.199 41.141 36.430 1.00 0.00 H +ATOM 3153 HZ1 LYS A 419 6.907 41.919 35.973 1.00 0.00 H +ATOM 3154 HZ2 LYS A 419 7.802 43.095 36.508 1.00 0.00 H +ATOM 3155 HZ3 LYS A 419 7.435 43.028 34.910 1.00 0.00 H +ATOM 3156 N SER A 420 13.571 46.664 34.009 1.00 38.64 N +ATOM 3157 CA SER A 420 14.122 48.030 34.027 1.00 38.24 C +ATOM 3158 C SER A 420 13.531 48.871 32.894 1.00 38.33 C +ATOM 3159 O SER A 420 13.389 50.078 33.058 1.00 37.09 O +ATOM 3160 CB SER A 420 15.657 48.052 33.994 1.00 37.55 C +ATOM 3161 OG SER A 420 16.200 47.456 32.826 1.00 45.22 O +ATOM 3162 H SER A 420 13.991 46.005 33.370 1.00 0.00 H +ATOM 3163 HA SER A 420 13.832 48.513 34.960 1.00 0.00 H +ATOM 3164 HB2 SER A 420 15.988 49.091 34.042 1.00 0.00 H +ATOM 3165 HB3 SER A 420 16.042 47.535 34.876 1.00 0.00 H +ATOM 3166 HG SER A 420 15.810 47.885 32.049 1.00 0.00 H +ATOM 3167 N ASP A 421 13.119 48.248 31.782 1.00 39.57 N +ATOM 3168 CA ASP A 421 12.314 48.930 30.761 1.00 36.89 C +ATOM 3169 C ASP A 421 10.920 49.299 31.297 1.00 37.52 C +ATOM 3170 O ASP A 421 10.436 50.384 31.002 1.00 39.28 O +ATOM 3171 CB ASP A 421 12.173 48.100 29.474 1.00 37.33 C +ATOM 3172 CG ASP A 421 13.473 47.764 28.740 1.00 44.45 C +ATOM 3173 OD1 ASP A 421 14.504 48.456 28.908 1.00 41.70 O +ATOM 3174 OD2 ASP A 421 13.435 46.825 27.918 1.00 44.75 O +ATOM 3175 H ASP A 421 13.275 47.256 31.672 1.00 0.00 H +ATOM 3176 HA ASP A 421 12.814 49.862 30.493 1.00 0.00 H +ATOM 3177 HB2 ASP A 421 11.642 47.175 29.686 1.00 0.00 H +ATOM 3178 HB3 ASP A 421 11.554 48.672 28.782 1.00 0.00 H +ATOM 3179 N VAL A 422 10.294 48.455 32.130 1.00 35.54 N +ATOM 3180 CA VAL A 422 9.015 48.775 32.804 1.00 37.62 C +ATOM 3181 C VAL A 422 9.148 49.997 33.715 1.00 36.52 C +ATOM 3182 O VAL A 422 8.293 50.878 33.694 1.00 37.24 O +ATOM 3183 CB VAL A 422 8.473 47.565 33.592 1.00 37.84 C +ATOM 3184 CG1 VAL A 422 7.289 47.929 34.490 1.00 32.64 C +ATOM 3185 CG2 VAL A 422 8.020 46.462 32.639 1.00 35.58 C +ATOM 3186 H VAL A 422 10.673 47.519 32.225 1.00 0.00 H +ATOM 3187 HA VAL A 422 8.272 49.033 32.049 1.00 0.00 H +ATOM 3188 HB VAL A 422 9.264 47.166 34.225 1.00 0.00 H +ATOM 3189 HG11 VAL A 422 6.801 47.028 34.860 1.00 0.00 H +ATOM 3190 HG12 VAL A 422 7.637 48.508 35.343 1.00 0.00 H +ATOM 3191 HG13 VAL A 422 6.566 48.518 33.927 1.00 0.00 H +ATOM 3192 HG21 VAL A 422 7.758 45.564 33.196 1.00 0.00 H +ATOM 3193 HG22 VAL A 422 7.145 46.790 32.074 1.00 0.00 H +ATOM 3194 HG23 VAL A 422 8.813 46.234 31.937 1.00 0.00 H +ATOM 3195 N TRP A 423 10.242 50.105 34.475 1.00 38.86 N +ATOM 3196 CA TRP A 423 10.518 51.311 35.267 1.00 37.15 C +ATOM 3197 C TRP A 423 10.606 52.555 34.374 1.00 34.30 C +ATOM 3198 O TRP A 423 9.949 53.566 34.638 1.00 34.20 O +ATOM 3199 CB TRP A 423 11.820 51.133 36.053 1.00 38.15 C +ATOM 3200 CG TRP A 423 12.212 52.314 36.886 1.00 42.05 C +ATOM 3201 CD1 TRP A 423 12.707 53.489 36.424 1.00 42.10 C +ATOM 3202 CD2 TRP A 423 12.115 52.473 38.333 1.00 45.14 C +ATOM 3203 NE1 TRP A 423 12.872 54.370 37.472 1.00 40.34 N +ATOM 3204 CE2 TRP A 423 12.519 53.797 38.673 1.00 43.48 C +ATOM 3205 CE3 TRP A 423 11.751 51.624 39.397 1.00 48.85 C +ATOM 3206 CZ2 TRP A 423 12.530 54.264 39.990 1.00 46.14 C +ATOM 3207 CZ3 TRP A 423 11.796 52.070 40.732 1.00 47.77 C +ATOM 3208 CH2 TRP A 423 12.172 53.389 41.030 1.00 50.15 C +ATOM 3209 H TRP A 423 10.919 49.357 34.460 1.00 0.00 H +ATOM 3210 HA TRP A 423 9.704 51.473 35.974 1.00 0.00 H +ATOM 3211 HB2 TRP A 423 11.713 50.267 36.706 1.00 0.00 H +ATOM 3212 HB3 TRP A 423 12.630 50.927 35.357 1.00 0.00 H +ATOM 3213 HD1 TRP A 423 12.918 53.716 35.384 1.00 0.00 H +ATOM 3214 HE1 TRP A 423 13.231 55.310 37.363 1.00 0.00 H +ATOM 3215 HE3 TRP A 423 11.425 50.622 39.178 1.00 0.00 H +ATOM 3216 HZ2 TRP A 423 12.832 55.279 40.193 1.00 0.00 H +ATOM 3217 HZ3 TRP A 423 11.535 51.394 41.533 1.00 0.00 H +ATOM 3218 HH2 TRP A 423 12.203 53.723 42.058 1.00 0.00 H +ATOM 3219 N ALA A 424 11.393 52.467 33.296 1.00 31.86 N +ATOM 3220 CA ALA A 424 11.556 53.541 32.322 1.00 32.19 C +ATOM 3221 C ALA A 424 10.224 53.907 31.641 1.00 34.24 C +ATOM 3222 O ALA A 424 9.948 55.085 31.425 1.00 34.14 O +ATOM 3223 CB ALA A 424 12.619 53.107 31.309 1.00 26.52 C +ATOM 3224 H ALA A 424 11.912 51.611 33.143 1.00 0.00 H +ATOM 3225 HA ALA A 424 11.920 54.430 32.838 1.00 0.00 H +ATOM 3226 HB1 ALA A 424 12.833 53.934 30.635 1.00 0.00 H +ATOM 3227 HB2 ALA A 424 13.538 52.834 31.827 1.00 0.00 H +ATOM 3228 HB3 ALA A 424 12.268 52.255 30.731 1.00 0.00 H +ATOM 3229 N PHE A 425 9.354 52.924 31.385 1.00 34.62 N +ATOM 3230 CA PHE A 425 7.993 53.156 30.906 1.00 34.77 C +ATOM 3231 C PHE A 425 7.155 53.949 31.915 1.00 37.90 C +ATOM 3232 O PHE A 425 6.439 54.863 31.522 1.00 36.59 O +ATOM 3233 CB PHE A 425 7.307 51.829 30.572 1.00 36.44 C +ATOM 3234 CG PHE A 425 5.876 52.010 30.119 1.00 37.73 C +ATOM 3235 CD1 PHE A 425 5.593 52.438 28.808 1.00 38.63 C +ATOM 3236 CD2 PHE A 425 4.825 51.768 31.019 1.00 39.30 C +ATOM 3237 CE1 PHE A 425 4.260 52.607 28.395 1.00 40.63 C +ATOM 3238 CE2 PHE A 425 3.498 51.947 30.606 1.00 43.76 C +ATOM 3239 CZ PHE A 425 3.212 52.353 29.291 1.00 42.72 C +ATOM 3240 H PHE A 425 9.652 51.965 31.530 1.00 0.00 H +ATOM 3241 HA PHE A 425 8.047 53.741 29.990 1.00 0.00 H +ATOM 3242 HB2 PHE A 425 7.860 51.321 29.788 1.00 0.00 H +ATOM 3243 HB3 PHE A 425 7.315 51.181 31.445 1.00 0.00 H +ATOM 3244 HD1 PHE A 425 6.395 52.642 28.118 1.00 0.00 H +ATOM 3245 HD2 PHE A 425 5.035 51.441 32.027 1.00 0.00 H +ATOM 3246 HE1 PHE A 425 4.032 52.939 27.393 1.00 0.00 H +ATOM 3247 HE2 PHE A 425 2.701 51.757 31.306 1.00 0.00 H +ATOM 3248 HZ PHE A 425 2.189 52.478 28.966 1.00 0.00 H +ATOM 3249 N GLY A 426 7.287 53.677 33.217 1.00 37.58 N +ATOM 3250 CA GLY A 426 6.651 54.496 34.253 1.00 39.21 C +ATOM 3251 C GLY A 426 7.077 55.968 34.169 1.00 39.52 C +ATOM 3252 O GLY A 426 6.241 56.863 34.264 1.00 39.60 O +ATOM 3253 H GLY A 426 7.871 52.894 33.495 1.00 0.00 H +ATOM 3254 HA2 GLY A 426 5.567 54.444 34.147 1.00 0.00 H +ATOM 3255 HA3 GLY A 426 6.928 54.113 35.235 1.00 0.00 H +ATOM 3256 N VAL A 427 8.365 56.234 33.917 1.00 37.49 N +ATOM 3257 CA VAL A 427 8.871 57.603 33.696 1.00 36.01 C +ATOM 3258 C VAL A 427 8.311 58.204 32.403 1.00 39.10 C +ATOM 3259 O VAL A 427 7.901 59.360 32.395 1.00 40.26 O +ATOM 3260 CB VAL A 427 10.411 57.658 33.724 1.00 35.85 C +ATOM 3261 CG1 VAL A 427 10.924 59.098 33.613 1.00 30.62 C +ATOM 3262 CG2 VAL A 427 10.947 57.063 35.033 1.00 29.87 C +ATOM 3263 H VAL A 427 8.998 55.453 33.787 1.00 0.00 H +ATOM 3264 HA VAL A 427 8.509 58.240 34.500 1.00 0.00 H +ATOM 3265 HB VAL A 427 10.815 57.084 32.892 1.00 0.00 H +ATOM 3266 HG11 VAL A 427 12.012 59.106 33.652 1.00 0.00 H +ATOM 3267 HG12 VAL A 427 10.618 59.538 32.664 1.00 0.00 H +ATOM 3268 HG13 VAL A 427 10.530 59.701 34.429 1.00 0.00 H +ATOM 3269 HG21 VAL A 427 12.021 57.206 35.097 1.00 0.00 H +ATOM 3270 HG22 VAL A 427 10.481 57.553 35.888 1.00 0.00 H +ATOM 3271 HG23 VAL A 427 10.752 55.994 35.074 1.00 0.00 H +ATOM 3272 N LEU A 428 8.218 57.419 31.330 1.00 38.65 N +ATOM 3273 CA LEU A 428 7.608 57.827 30.060 1.00 38.10 C +ATOM 3274 C LEU A 428 6.121 58.196 30.206 1.00 35.20 C +ATOM 3275 O LEU A 428 5.686 59.200 29.648 1.00 33.35 O +ATOM 3276 CB LEU A 428 7.848 56.691 29.052 1.00 41.13 C +ATOM 3277 CG LEU A 428 7.177 56.815 27.674 1.00 43.82 C +ATOM 3278 CD1 LEU A 428 7.447 58.159 27.015 1.00 47.10 C +ATOM 3279 CD2 LEU A 428 7.766 55.727 26.774 1.00 45.90 C +ATOM 3280 H LEU A 428 8.605 56.485 31.387 1.00 0.00 H +ATOM 3281 HA LEU A 428 8.121 58.721 29.702 1.00 0.00 H +ATOM 3282 HB2 LEU A 428 8.928 56.604 28.915 1.00 0.00 H +ATOM 3283 HB3 LEU A 428 7.496 55.762 29.485 1.00 0.00 H +ATOM 3284 HG LEU A 428 6.102 56.664 27.763 1.00 0.00 H +ATOM 3285 HD11 LEU A 428 7.232 58.118 25.949 1.00 0.00 H +ATOM 3286 HD12 LEU A 428 6.819 58.927 27.457 1.00 0.00 H +ATOM 3287 HD13 LEU A 428 8.479 58.433 27.191 1.00 0.00 H +ATOM 3288 HD21 LEU A 428 7.327 55.786 25.782 1.00 0.00 H +ATOM 3289 HD22 LEU A 428 8.842 55.863 26.679 1.00 0.00 H +ATOM 3290 HD23 LEU A 428 7.560 54.748 27.203 1.00 0.00 H +ATOM 3291 N LEU A 429 5.341 57.455 31.000 1.00 36.01 N +ATOM 3292 CA LEU A 429 3.962 57.846 31.325 1.00 35.51 C +ATOM 3293 C LEU A 429 3.904 59.224 31.995 1.00 35.33 C +ATOM 3294 O LEU A 429 2.999 60.008 31.712 1.00 39.20 O +ATOM 3295 CB LEU A 429 3.315 56.815 32.264 1.00 38.22 C +ATOM 3296 CG LEU A 429 3.039 55.427 31.675 1.00 41.15 C +ATOM 3297 CD1 LEU A 429 2.348 54.591 32.756 1.00 46.70 C +ATOM 3298 CD2 LEU A 429 2.144 55.517 30.444 1.00 46.86 C +ATOM 3299 H LEU A 429 5.725 56.608 31.409 1.00 0.00 H +ATOM 3300 HA LEU A 429 3.382 57.924 30.405 1.00 0.00 H +ATOM 3301 HB2 LEU A 429 3.950 56.698 33.140 1.00 0.00 H +ATOM 3302 HB3 LEU A 429 2.363 57.228 32.602 1.00 0.00 H +ATOM 3303 HG LEU A 429 3.967 54.939 31.395 1.00 0.00 H +ATOM 3304 HD11 LEU A 429 2.083 53.615 32.363 1.00 0.00 H +ATOM 3305 HD12 LEU A 429 3.019 54.461 33.603 1.00 0.00 H +ATOM 3306 HD13 LEU A 429 1.438 55.088 33.095 1.00 0.00 H +ATOM 3307 HD21 LEU A 429 1.850 54.518 30.137 1.00 0.00 H +ATOM 3308 HD22 LEU A 429 1.252 56.103 30.664 1.00 0.00 H +ATOM 3309 HD23 LEU A 429 2.689 55.974 29.619 1.00 0.00 H +ATOM 3310 N TRP A 430 4.874 59.527 32.860 1.00 38.21 N +ATOM 3311 CA TRP A 430 4.995 60.839 33.492 1.00 35.57 C +ATOM 3312 C TRP A 430 5.363 61.934 32.474 1.00 35.43 C +ATOM 3313 O TRP A 430 4.762 63.009 32.494 1.00 34.87 O +ATOM 3314 CB TRP A 430 5.992 60.740 34.653 1.00 38.43 C +ATOM 3315 CG TRP A 430 5.942 61.873 35.622 1.00 39.02 C +ATOM 3316 CD1 TRP A 430 5.237 61.888 36.776 1.00 40.30 C +ATOM 3317 CD2 TRP A 430 6.583 63.180 35.529 1.00 41.17 C +ATOM 3318 NE1 TRP A 430 5.402 63.099 37.412 1.00 43.21 N +ATOM 3319 CE2 TRP A 430 6.223 63.938 36.686 1.00 41.67 C +ATOM 3320 CE3 TRP A 430 7.436 63.798 34.590 1.00 42.63 C +ATOM 3321 CZ2 TRP A 430 6.684 65.243 36.900 1.00 40.56 C +ATOM 3322 CZ3 TRP A 430 7.900 65.111 34.794 1.00 45.45 C +ATOM 3323 CH2 TRP A 430 7.533 65.830 35.945 1.00 44.07 C +ATOM 3324 H TRP A 430 5.582 58.830 33.052 1.00 0.00 H +ATOM 3325 HA TRP A 430 4.025 61.108 33.912 1.00 0.00 H +ATOM 3326 HB2 TRP A 430 5.806 59.816 35.201 1.00 0.00 H +ATOM 3327 HB3 TRP A 430 7.005 60.687 34.261 1.00 0.00 H +ATOM 3328 HD1 TRP A 430 4.620 61.077 37.137 1.00 0.00 H +ATOM 3329 HE1 TRP A 430 4.920 63.341 38.276 1.00 0.00 H +ATOM 3330 HE3 TRP A 430 7.717 63.263 33.694 1.00 0.00 H +ATOM 3331 HZ2 TRP A 430 6.382 65.788 37.783 1.00 0.00 H +ATOM 3332 HZ3 TRP A 430 8.535 65.571 34.053 1.00 0.00 H +ATOM 3333 HH2 TRP A 430 7.893 66.839 36.088 1.00 0.00 H +ATOM 3334 N GLU A 431 6.281 61.661 31.535 1.00 34.18 N +ATOM 3335 CA GLU A 431 6.566 62.567 30.405 1.00 34.76 C +ATOM 3336 C GLU A 431 5.290 62.856 29.596 1.00 34.72 C +ATOM 3337 O GLU A 431 5.001 64.009 29.289 1.00 37.21 O +ATOM 3338 CB GLU A 431 7.633 62.002 29.440 1.00 33.13 C +ATOM 3339 CG GLU A 431 9.029 61.752 30.024 1.00 37.29 C +ATOM 3340 CD GLU A 431 10.012 61.293 28.931 1.00 38.84 C +ATOM 3341 OE1 GLU A 431 10.632 62.154 28.268 1.00 39.41 O +ATOM 3342 OE2 GLU A 431 10.219 60.067 28.758 1.00 32.01 O +ATOM 3343 H GLU A 431 6.764 60.769 31.579 1.00 0.00 H +ATOM 3344 HA GLU A 431 6.925 63.520 30.795 1.00 0.00 H +ATOM 3345 HB2 GLU A 431 7.274 61.074 29.002 1.00 0.00 H +ATOM 3346 HB3 GLU A 431 7.744 62.715 28.622 1.00 0.00 H +ATOM 3347 HG2 GLU A 431 9.394 62.674 30.480 1.00 0.00 H +ATOM 3348 HG3 GLU A 431 8.974 60.996 30.804 1.00 0.00 H +ATOM 3349 N ILE A 432 4.496 61.828 29.281 1.00 34.91 N +ATOM 3350 CA ILE A 432 3.249 61.963 28.512 1.00 35.13 C +ATOM 3351 C ILE A 432 2.209 62.792 29.279 1.00 36.72 C +ATOM 3352 O ILE A 432 1.692 63.772 28.746 1.00 32.80 O +ATOM 3353 CB ILE A 432 2.721 60.564 28.110 1.00 34.79 C +ATOM 3354 CG1 ILE A 432 3.663 59.933 27.060 1.00 31.87 C +ATOM 3355 CG2 ILE A 432 1.292 60.619 27.543 1.00 35.70 C +ATOM 3356 CD1 ILE A 432 3.395 58.449 26.789 1.00 31.54 C +ATOM 3357 H ILE A 432 4.799 60.895 29.548 1.00 0.00 H +ATOM 3358 HA ILE A 432 3.461 62.517 27.598 1.00 0.00 H +ATOM 3359 HB ILE A 432 2.706 59.932 29.000 1.00 0.00 H +ATOM 3360 HG12 ILE A 432 3.577 60.479 26.120 1.00 0.00 H +ATOM 3361 HG13 ILE A 432 4.694 60.022 27.394 1.00 0.00 H +ATOM 3362 HG21 ILE A 432 0.931 59.615 27.319 1.00 0.00 H +ATOM 3363 HG22 ILE A 432 0.607 61.046 28.274 1.00 0.00 H +ATOM 3364 HG23 ILE A 432 1.276 61.216 26.632 1.00 0.00 H +ATOM 3365 HD11 ILE A 432 4.195 58.059 26.163 1.00 0.00 H +ATOM 3366 HD12 ILE A 432 3.379 57.894 27.727 1.00 0.00 H +ATOM 3367 HD13 ILE A 432 2.448 58.316 26.266 1.00 0.00 H +ATOM 3368 N ALA A 433 1.929 62.441 30.536 1.00 36.61 N +ATOM 3369 CA ALA A 433 0.922 63.115 31.358 1.00 39.28 C +ATOM 3370 C ALA A 433 1.253 64.590 31.660 1.00 39.41 C +ATOM 3371 O ALA A 433 0.360 65.377 31.962 1.00 42.51 O +ATOM 3372 CB ALA A 433 0.752 62.303 32.645 1.00 35.07 C +ATOM 3373 H ALA A 433 2.390 61.624 30.922 1.00 0.00 H +ATOM 3374 HA ALA A 433 -0.027 63.108 30.822 1.00 0.00 H +ATOM 3375 HB1 ALA A 433 0.007 62.777 33.282 1.00 0.00 H +ATOM 3376 HB2 ALA A 433 0.419 61.293 32.402 1.00 0.00 H +ATOM 3377 HB3 ALA A 433 1.703 62.245 33.173 1.00 0.00 H +ATOM 3378 N THR A 434 2.527 64.979 31.576 1.00 38.47 N +ATOM 3379 CA THR A 434 2.986 66.362 31.787 1.00 36.09 C +ATOM 3380 C THR A 434 3.160 67.167 30.497 1.00 36.83 C +ATOM 3381 O THR A 434 3.607 68.313 30.567 1.00 35.32 O +ATOM 3382 CB THR A 434 4.297 66.387 32.577 1.00 37.97 C +ATOM 3383 OG1 THR A 434 5.297 65.657 31.908 1.00 38.29 O +ATOM 3384 CG2 THR A 434 4.155 65.839 33.992 1.00 33.07 C +ATOM 3385 H THR A 434 3.221 64.278 31.345 1.00 0.00 H +ATOM 3386 HA THR A 434 2.243 66.896 32.379 1.00 0.00 H +ATOM 3387 HB THR A 434 4.629 67.418 32.662 1.00 0.00 H +ATOM 3388 HG1 THR A 434 5.155 64.721 32.139 1.00 0.00 H +ATOM 3389 HG21 THR A 434 5.136 65.802 34.460 1.00 0.00 H +ATOM 3390 HG22 THR A 434 3.522 66.511 34.566 1.00 0.00 H +ATOM 3391 HG23 THR A 434 3.722 64.841 33.988 1.00 0.00 H +ATOM 3392 N TYR A 435 2.818 66.614 29.324 1.00 34.27 N +ATOM 3393 CA TYR A 435 3.122 67.224 28.020 1.00 34.06 C +ATOM 3394 C TYR A 435 4.633 67.494 27.830 1.00 35.62 C +ATOM 3395 O TYR A 435 5.052 68.553 27.361 1.00 36.56 O +ATOM 3396 CB TYR A 435 2.249 68.465 27.767 1.00 35.56 C +ATOM 3397 CG TYR A 435 0.767 68.198 27.623 1.00 38.61 C +ATOM 3398 CD1 TYR A 435 0.233 67.947 26.344 1.00 37.99 C +ATOM 3399 CD2 TYR A 435 -0.078 68.223 28.750 1.00 36.92 C +ATOM 3400 CE1 TYR A 435 -1.151 67.743 26.187 1.00 34.47 C +ATOM 3401 CE2 TYR A 435 -1.461 68.018 28.595 1.00 35.96 C +ATOM 3402 CZ TYR A 435 -1.998 67.786 27.312 1.00 35.24 C +ATOM 3403 OH TYR A 435 -3.336 67.631 27.173 1.00 39.79 O +ATOM 3404 H TYR A 435 2.410 65.684 29.324 1.00 0.00 H +ATOM 3405 HA TYR A 435 2.852 66.494 27.259 1.00 0.00 H +ATOM 3406 HB2 TYR A 435 2.403 69.186 28.566 1.00 0.00 H +ATOM 3407 HB3 TYR A 435 2.583 68.945 26.850 1.00 0.00 H +ATOM 3408 HD1 TYR A 435 0.884 67.927 25.477 1.00 0.00 H +ATOM 3409 HD2 TYR A 435 0.341 68.369 29.736 1.00 0.00 H +ATOM 3410 HE1 TYR A 435 -1.578 67.556 25.212 1.00 0.00 H +ATOM 3411 HE2 TYR A 435 -2.116 68.016 29.455 1.00 0.00 H +ATOM 3412 HH TYR A 435 -3.677 66.909 27.700 1.00 0.00 H +ATOM 3413 N GLY A 436 5.470 66.526 28.208 1.00 37.69 N +ATOM 3414 CA GLY A 436 6.912 66.529 27.958 1.00 35.25 C +ATOM 3415 C GLY A 436 7.768 67.265 28.995 1.00 37.09 C +ATOM 3416 O GLY A 436 8.853 67.749 28.648 1.00 38.29 O +ATOM 3417 H GLY A 436 5.070 65.685 28.614 1.00 0.00 H +ATOM 3418 HA2 GLY A 436 7.249 65.493 27.934 1.00 0.00 H +ATOM 3419 HA3 GLY A 436 7.105 66.965 26.978 1.00 0.00 H +ATOM 3420 N MET A 437 7.333 67.384 30.257 1.00 36.04 N +ATOM 3421 CA MET A 437 8.201 67.940 31.306 1.00 42.66 C +ATOM 3422 C MET A 437 9.392 67.025 31.619 1.00 43.80 C +ATOM 3423 O MET A 437 9.326 65.805 31.495 1.00 40.99 O +ATOM 3424 CB MET A 437 7.444 68.241 32.606 1.00 42.12 C +ATOM 3425 CG MET A 437 6.487 69.429 32.482 1.00 52.61 C +ATOM 3426 SD MET A 437 5.560 69.813 33.996 1.00 62.75 S +ATOM 3427 CE MET A 437 6.895 70.097 35.193 1.00 56.43 C +ATOM 3428 H MET A 437 6.468 66.925 30.529 1.00 0.00 H +ATOM 3429 HA MET A 437 8.608 68.882 30.938 1.00 0.00 H +ATOM 3430 HB2 MET A 437 6.912 67.355 32.940 1.00 0.00 H +ATOM 3431 HB3 MET A 437 8.178 68.486 33.373 1.00 0.00 H +ATOM 3432 HG2 MET A 437 7.057 70.312 32.196 1.00 0.00 H +ATOM 3433 HG3 MET A 437 5.768 69.219 31.690 1.00 0.00 H +ATOM 3434 HE1 MET A 437 6.466 70.457 36.129 1.00 0.00 H +ATOM 3435 HE2 MET A 437 7.423 69.164 35.388 1.00 0.00 H +ATOM 3436 HE3 MET A 437 7.588 70.842 34.803 1.00 0.00 H +ATOM 3437 N SER A 438 10.494 67.625 32.071 1.00 44.83 N +ATOM 3438 CA SER A 438 11.662 66.880 32.547 1.00 47.44 C +ATOM 3439 C SER A 438 11.361 66.156 33.872 1.00 45.65 C +ATOM 3440 O SER A 438 10.874 66.808 34.799 1.00 47.04 O +ATOM 3441 CB SER A 438 12.857 67.811 32.738 1.00 48.95 C +ATOM 3442 OG SER A 438 13.245 68.362 31.491 1.00 54.56 O +ATOM 3443 H SER A 438 10.503 68.626 32.152 1.00 0.00 H +ATOM 3444 HA SER A 438 11.932 66.167 31.774 1.00 0.00 H +ATOM 3445 HB2 SER A 438 12.588 68.611 33.429 1.00 0.00 H +ATOM 3446 HB3 SER A 438 13.690 67.244 33.156 1.00 0.00 H +ATOM 3447 HG SER A 438 13.933 69.015 31.651 1.00 0.00 H +ATOM 3448 N PRO A 439 11.689 64.854 34.004 1.00 43.62 N +ATOM 3449 CA PRO A 439 11.464 64.090 35.232 1.00 44.52 C +ATOM 3450 C PRO A 439 12.227 64.636 36.443 1.00 44.20 C +ATOM 3451 O PRO A 439 13.292 65.236 36.290 1.00 42.70 O +ATOM 3452 CB PRO A 439 11.914 62.664 34.918 1.00 44.46 C +ATOM 3453 CG PRO A 439 11.775 62.561 33.407 1.00 47.78 C +ATOM 3454 CD PRO A 439 12.148 63.963 32.948 1.00 43.99 C +ATOM 3455 HA PRO A 439 10.395 64.089 35.450 1.00 0.00 H +ATOM 3456 HB2 PRO A 439 11.309 61.921 35.435 1.00 0.00 H +ATOM 3457 HB3 PRO A 439 12.960 62.553 35.180 1.00 0.00 H +ATOM 3458 HG2 PRO A 439 10.738 62.349 33.145 1.00 0.00 H +ATOM 3459 HG3 PRO A 439 12.439 61.802 32.999 1.00 0.00 H +ATOM 3460 HD2 PRO A 439 11.650 64.160 31.999 1.00 0.00 H +ATOM 3461 HD3 PRO A 439 13.228 64.046 32.840 1.00 0.00 H +ATOM 3462 N TYR A 440 11.712 64.371 37.649 1.00 47.10 N +ATOM 3463 CA TYR A 440 12.269 64.817 38.936 1.00 48.80 C +ATOM 3464 C TYR A 440 12.785 66.274 38.854 1.00 49.05 C +ATOM 3465 O TYR A 440 13.987 66.516 39.026 1.00 48.86 O +ATOM 3466 CB TYR A 440 13.331 63.828 39.448 1.00 47.73 C +ATOM 3467 CG TYR A 440 12.922 62.374 39.505 1.00 48.42 C +ATOM 3468 CD1 TYR A 440 13.106 61.556 38.375 1.00 47.97 C +ATOM 3469 CD2 TYR A 440 12.379 61.835 40.686 1.00 45.30 C +ATOM 3470 CE1 TYR A 440 12.708 60.210 38.409 1.00 41.00 C +ATOM 3471 CE2 TYR A 440 11.990 60.483 40.729 1.00 46.28 C +ATOM 3472 CZ TYR A 440 12.140 59.674 39.580 1.00 45.44 C +ATOM 3473 OH TYR A 440 11.719 58.384 39.583 1.00 43.80 O +ATOM 3474 H TYR A 440 10.847 63.848 37.676 1.00 0.00 H +ATOM 3475 HA TYR A 440 11.458 64.809 39.663 1.00 0.00 H +ATOM 3476 HB2 TYR A 440 14.182 63.880 38.792 1.00 0.00 H +ATOM 3477 HB3 TYR A 440 13.653 64.140 40.440 1.00 0.00 H +ATOM 3478 HD1 TYR A 440 13.512 61.969 37.467 1.00 0.00 H +ATOM 3479 HD2 TYR A 440 12.258 62.462 41.555 1.00 0.00 H +ATOM 3480 HE1 TYR A 440 12.803 59.580 37.537 1.00 0.00 H +ATOM 3481 HE2 TYR A 440 11.570 60.071 41.633 1.00 0.00 H +ATOM 3482 HH TYR A 440 11.485 58.074 40.457 1.00 0.00 H +ATOM 3483 N PRO A 441 11.907 67.238 38.514 1.00 48.41 N +ATOM 3484 CA PRO A 441 12.303 68.611 38.216 1.00 50.34 C +ATOM 3485 C PRO A 441 13.036 69.263 39.394 1.00 48.28 C +ATOM 3486 O PRO A 441 12.530 69.306 40.509 1.00 48.33 O +ATOM 3487 CB PRO A 441 11.002 69.342 37.863 1.00 48.09 C +ATOM 3488 CG PRO A 441 9.919 68.524 38.564 1.00 45.60 C +ATOM 3489 CD PRO A 441 10.457 67.106 38.434 1.00 46.52 C +ATOM 3490 HA PRO A 441 12.958 68.615 37.346 1.00 0.00 H +ATOM 3491 HB2 PRO A 441 10.843 69.293 36.785 1.00 0.00 H +ATOM 3492 HB3 PRO A 441 11.001 70.380 38.195 1.00 0.00 H +ATOM 3493 HG2 PRO A 441 8.946 68.634 38.084 1.00 0.00 H +ATOM 3494 HG3 PRO A 441 9.862 68.801 39.616 1.00 0.00 H +ATOM 3495 HD2 PRO A 441 10.176 66.694 37.465 1.00 0.00 H +ATOM 3496 HD3 PRO A 441 10.057 66.484 39.234 1.00 0.00 H +ATOM 3497 N GLY A 442 14.243 69.773 39.140 1.00 48.71 N +ATOM 3498 CA GLY A 442 15.088 70.443 40.137 1.00 50.43 C +ATOM 3499 C GLY A 442 15.970 69.522 40.989 1.00 51.68 C +ATOM 3500 O GLY A 442 16.999 69.982 41.475 1.00 51.04 O +ATOM 3501 H GLY A 442 14.612 69.668 38.210 1.00 0.00 H +ATOM 3502 HA2 GLY A 442 15.743 71.153 39.630 1.00 0.00 H +ATOM 3503 HA3 GLY A 442 14.451 71.004 40.822 1.00 0.00 H +ATOM 3504 N ILE A 443 15.633 68.235 41.137 1.00 51.76 N +ATOM 3505 CA ILE A 443 16.452 67.273 41.892 1.00 54.04 C +ATOM 3506 C ILE A 443 17.736 66.977 41.102 1.00 55.01 C +ATOM 3507 O ILE A 443 17.676 66.539 39.945 1.00 54.64 O +ATOM 3508 CB ILE A 443 15.667 65.973 42.210 1.00 55.82 C +ATOM 3509 CG1 ILE A 443 14.453 66.173 43.151 1.00 55.62 C +ATOM 3510 CG2 ILE A 443 16.576 64.928 42.883 1.00 55.90 C +ATOM 3511 CD1 ILE A 443 13.203 66.773 42.503 1.00 60.24 C +ATOM 3512 H ILE A 443 14.797 67.899 40.678 1.00 0.00 H +ATOM 3513 HA ILE A 443 16.744 67.733 42.837 1.00 0.00 H +ATOM 3514 HB ILE A 443 15.317 65.543 41.272 1.00 0.00 H +ATOM 3515 HG12 ILE A 443 14.149 65.201 43.541 1.00 0.00 H +ATOM 3516 HG13 ILE A 443 14.747 66.791 44.001 1.00 0.00 H +ATOM 3517 HG21 ILE A 443 16.010 64.024 43.106 1.00 0.00 H +ATOM 3518 HG22 ILE A 443 17.390 64.641 42.219 1.00 0.00 H +ATOM 3519 HG23 ILE A 443 16.998 65.327 43.808 1.00 0.00 H +ATOM 3520 HD11 ILE A 443 12.364 66.676 43.193 1.00 0.00 H +ATOM 3521 HD12 ILE A 443 13.358 67.831 42.317 1.00 0.00 H +ATOM 3522 HD13 ILE A 443 12.961 66.249 41.582 1.00 0.00 H +ATOM 3523 N ASP A 444 18.905 67.172 41.713 1.00 57.59 N +ATOM 3524 CA ASP A 444 20.189 66.846 41.095 1.00 60.21 C +ATOM 3525 C ASP A 444 20.388 65.326 40.998 1.00 58.88 C +ATOM 3526 O ASP A 444 19.910 64.539 41.814 1.00 55.56 O +ATOM 3527 CB ASP A 444 21.357 67.497 41.842 1.00 63.81 C +ATOM 3528 CG ASP A 444 21.488 66.974 43.267 1.00 67.75 C +ATOM 3529 OD1 ASP A 444 20.577 67.262 44.070 1.00 74.01 O +ATOM 3530 OD2 ASP A 444 22.479 66.261 43.542 1.00 71.70 O +ATOM 3531 H ASP A 444 18.931 67.463 42.687 1.00 0.00 H +ATOM 3532 HA ASP A 444 20.189 67.255 40.084 1.00 0.00 H +ATOM 3533 HB2 ASP A 444 22.280 67.304 41.293 1.00 0.00 H +ATOM 3534 HB3 ASP A 444 21.204 68.577 41.870 1.00 0.00 H +ATOM 3535 N LEU A 445 21.096 64.894 39.955 1.00 59.30 N +ATOM 3536 CA LEU A 445 21.229 63.483 39.589 1.00 60.86 C +ATOM 3537 C LEU A 445 21.893 62.648 40.696 1.00 59.33 C +ATOM 3538 O LEU A 445 21.484 61.509 40.916 1.00 60.00 O +ATOM 3539 CB LEU A 445 22.014 63.380 38.269 1.00 61.11 C +ATOM 3540 CG LEU A 445 21.247 63.817 37.003 1.00 63.72 C +ATOM 3541 CD1 LEU A 445 20.924 65.310 36.923 1.00 65.24 C +ATOM 3542 CD2 LEU A 445 22.089 63.473 35.783 1.00 63.43 C +ATOM 3543 H LEU A 445 21.528 65.581 39.355 1.00 0.00 H +ATOM 3544 HA LEU A 445 20.238 63.057 39.444 1.00 0.00 H +ATOM 3545 HB2 LEU A 445 22.938 63.955 38.349 1.00 0.00 H +ATOM 3546 HB3 LEU A 445 22.291 62.332 38.137 1.00 0.00 H +ATOM 3547 HG LEU A 445 20.311 63.259 36.945 1.00 0.00 H +ATOM 3548 HD11 LEU A 445 20.476 65.541 35.955 1.00 0.00 H +ATOM 3549 HD12 LEU A 445 20.253 65.637 37.708 1.00 0.00 H +ATOM 3550 HD13 LEU A 445 21.848 65.890 36.978 1.00 0.00 H +ATOM 3551 HD21 LEU A 445 21.549 63.721 34.868 1.00 0.00 H +ATOM 3552 HD22 LEU A 445 23.011 64.057 35.794 1.00 0.00 H +ATOM 3553 HD23 LEU A 445 22.319 62.412 35.791 1.00 0.00 H +ATOM 3554 N SER A 446 22.860 63.223 41.413 1.00 59.98 N +ATOM 3555 CA SER A 446 23.586 62.586 42.518 1.00 57.81 C +ATOM 3556 C SER A 446 22.713 62.143 43.692 1.00 56.34 C +ATOM 3557 O SER A 446 23.106 61.228 44.408 1.00 58.60 O +ATOM 3558 CB SER A 446 24.694 63.520 43.038 1.00 59.32 C +ATOM 3559 OG SER A 446 24.511 64.881 42.671 1.00 59.94 O +ATOM 3560 H SER A 446 23.115 64.182 41.219 1.00 0.00 H +ATOM 3561 HA SER A 446 24.060 61.682 42.135 1.00 0.00 H +ATOM 3562 HB2 SER A 446 24.767 63.447 44.124 1.00 0.00 H +ATOM 3563 HB3 SER A 446 25.641 63.181 42.615 1.00 0.00 H +ATOM 3564 HG SER A 446 23.756 65.305 43.156 1.00 0.00 H +ATOM 3565 N GLN A 447 21.544 62.755 43.893 1.00 53.06 N +ATOM 3566 CA GLN A 447 20.641 62.435 45.006 1.00 49.65 C +ATOM 3567 C GLN A 447 19.432 61.576 44.599 1.00 48.00 C +ATOM 3568 O GLN A 447 18.680 61.129 45.464 1.00 50.61 O +ATOM 3569 CB GLN A 447 20.220 63.743 45.692 1.00 52.57 C +ATOM 3570 CG GLN A 447 21.431 64.447 46.322 1.00 51.21 C +ATOM 3571 CD GLN A 447 21.019 65.623 47.193 1.00 51.94 C +ATOM 3572 OE1 GLN A 447 20.608 65.468 48.331 1.00 50.86 O +ATOM 3573 NE2 GLN A 447 21.104 66.839 46.717 1.00 52.10 N +ATOM 3574 H GLN A 447 21.301 63.541 43.299 1.00 0.00 H +ATOM 3575 HA GLN A 447 21.181 61.844 45.748 1.00 0.00 H +ATOM 3576 HB2 GLN A 447 19.744 64.406 44.967 1.00 0.00 H +ATOM 3577 HB3 GLN A 447 19.501 63.514 46.480 1.00 0.00 H +ATOM 3578 HG2 GLN A 447 21.966 63.738 46.954 1.00 0.00 H +ATOM 3579 HG3 GLN A 447 22.113 64.791 45.549 1.00 0.00 H +ATOM 3580 HE21 GLN A 447 21.191 66.959 45.701 1.00 0.00 H +ATOM 3581 HE22 GLN A 447 20.742 67.571 47.288 1.00 0.00 H +ATOM 3582 N VAL A 448 19.239 61.300 43.300 1.00 45.97 N +ATOM 3583 CA VAL A 448 18.069 60.547 42.808 1.00 46.48 C +ATOM 3584 C VAL A 448 17.997 59.144 43.412 1.00 45.49 C +ATOM 3585 O VAL A 448 16.941 58.767 43.906 1.00 42.49 O +ATOM 3586 CB VAL A 448 18.031 60.477 41.266 1.00 49.22 C +ATOM 3587 CG1 VAL A 448 16.912 59.566 40.739 1.00 50.34 C +ATOM 3588 CG2 VAL A 448 17.798 61.865 40.658 1.00 49.59 C +ATOM 3589 H VAL A 448 19.903 61.674 42.632 1.00 0.00 H +ATOM 3590 HA VAL A 448 17.169 61.067 43.139 1.00 0.00 H +ATOM 3591 HB VAL A 448 18.984 60.091 40.903 1.00 0.00 H +ATOM 3592 HG11 VAL A 448 16.870 59.615 39.650 1.00 0.00 H +ATOM 3593 HG12 VAL A 448 17.105 58.530 41.016 1.00 0.00 H +ATOM 3594 HG13 VAL A 448 15.950 59.874 41.153 1.00 0.00 H +ATOM 3595 HG21 VAL A 448 17.826 61.799 39.572 1.00 0.00 H +ATOM 3596 HG22 VAL A 448 16.830 62.254 40.978 1.00 0.00 H +ATOM 3597 HG23 VAL A 448 18.577 62.546 40.993 1.00 0.00 H +ATOM 3598 N TYR A 449 19.092 58.374 43.389 1.00 47.29 N +ATOM 3599 CA TYR A 449 19.085 56.994 43.900 1.00 51.96 C +ATOM 3600 C TYR A 449 18.707 56.941 45.384 1.00 53.31 C +ATOM 3601 O TYR A 449 17.759 56.249 45.743 1.00 53.97 O +ATOM 3602 CB TYR A 449 20.442 56.320 43.662 1.00 55.13 C +ATOM 3603 CG TYR A 449 20.479 54.875 44.129 1.00 59.27 C +ATOM 3604 CD1 TYR A 449 20.162 53.837 43.229 1.00 60.22 C +ATOM 3605 CD2 TYR A 449 20.793 54.567 45.469 1.00 61.07 C +ATOM 3606 CE1 TYR A 449 20.178 52.497 43.663 1.00 61.22 C +ATOM 3607 CE2 TYR A 449 20.787 53.232 45.910 1.00 61.46 C +ATOM 3608 CZ TYR A 449 20.496 52.194 45.004 1.00 62.51 C +ATOM 3609 OH TYR A 449 20.490 50.909 45.441 1.00 61.23 O +ATOM 3610 H TYR A 449 19.949 58.755 43.019 1.00 0.00 H +ATOM 3611 HA TYR A 449 18.327 56.426 43.359 1.00 0.00 H +ATOM 3612 HB2 TYR A 449 20.669 56.354 42.596 1.00 0.00 H +ATOM 3613 HB3 TYR A 449 21.221 56.880 44.183 1.00 0.00 H +ATOM 3614 HD1 TYR A 449 19.908 54.065 42.206 1.00 0.00 H +ATOM 3615 HD2 TYR A 449 21.024 55.351 46.183 1.00 0.00 H +ATOM 3616 HE1 TYR A 449 19.941 51.690 42.990 1.00 0.00 H +ATOM 3617 HE2 TYR A 449 20.995 53.012 46.952 1.00 0.00 H +ATOM 3618 HH TYR A 449 20.494 50.902 46.407 1.00 0.00 H +ATOM 3619 N GLU A 450 19.389 57.738 46.213 1.00 52.82 N +ATOM 3620 CA GLU A 450 19.118 57.847 47.650 1.00 51.29 C +ATOM 3621 C GLU A 450 17.644 58.162 47.912 1.00 49.29 C +ATOM 3622 O GLU A 450 17.019 57.535 48.758 1.00 46.98 O +ATOM 3623 CB GLU A 450 19.971 58.977 48.252 1.00 59.35 C +ATOM 3624 CG GLU A 450 21.469 58.669 48.311 1.00 64.32 C +ATOM 3625 CD GLU A 450 21.760 57.623 49.388 1.00 71.07 C +ATOM 3626 OE1 GLU A 450 21.718 57.997 50.586 1.00 72.58 O +ATOM 3627 OE2 GLU A 450 21.951 56.457 48.997 1.00 74.91 O +ATOM 3628 H GLU A 450 20.161 58.271 45.849 1.00 0.00 H +ATOM 3629 HA GLU A 450 19.353 56.903 48.148 1.00 0.00 H +ATOM 3630 HB2 GLU A 450 19.827 59.881 47.660 1.00 0.00 H +ATOM 3631 HB3 GLU A 450 19.619 59.191 49.262 1.00 0.00 H +ATOM 3632 HG2 GLU A 450 21.818 58.334 47.333 1.00 0.00 H +ATOM 3633 HG3 GLU A 450 22.002 59.591 48.551 1.00 0.00 H +ATOM 3634 N LEU A 451 17.060 59.106 47.167 1.00 49.40 N +ATOM 3635 CA LEU A 451 15.640 59.442 47.276 1.00 45.11 C +ATOM 3636 C LEU A 451 14.734 58.266 46.889 1.00 45.53 C +ATOM 3637 O LEU A 451 13.788 57.969 47.616 1.00 42.48 O +ATOM 3638 CB LEU A 451 15.349 60.677 46.405 1.00 45.36 C +ATOM 3639 CG LEU A 451 15.875 61.993 47.000 1.00 46.32 C +ATOM 3640 CD1 LEU A 451 15.836 63.082 45.929 1.00 40.73 C +ATOM 3641 CD2 LEU A 451 15.020 62.453 48.183 1.00 43.04 C +ATOM 3642 H LEU A 451 17.624 59.601 46.484 1.00 0.00 H +ATOM 3643 HA LEU A 451 15.412 59.670 48.317 1.00 0.00 H +ATOM 3644 HB2 LEU A 451 15.797 60.523 45.424 1.00 0.00 H +ATOM 3645 HB3 LEU A 451 14.277 60.778 46.257 1.00 0.00 H +ATOM 3646 HG LEU A 451 16.904 61.870 47.335 1.00 0.00 H +ATOM 3647 HD11 LEU A 451 16.214 64.015 46.346 1.00 0.00 H +ATOM 3648 HD12 LEU A 451 16.481 62.789 45.102 1.00 0.00 H +ATOM 3649 HD13 LEU A 451 14.817 63.227 45.572 1.00 0.00 H +ATOM 3650 HD21 LEU A 451 15.400 63.404 48.555 1.00 0.00 H +ATOM 3651 HD22 LEU A 451 13.982 62.578 47.874 1.00 0.00 H +ATOM 3652 HD23 LEU A 451 15.070 61.725 48.990 1.00 0.00 H +ATOM 3653 N LEU A 452 15.017 57.578 45.778 1.00 46.82 N +ATOM 3654 CA LEU A 452 14.260 56.390 45.375 1.00 47.93 C +ATOM 3655 C LEU A 452 14.342 55.277 46.432 1.00 49.34 C +ATOM 3656 O LEU A 452 13.357 54.560 46.620 1.00 49.13 O +ATOM 3657 CB LEU A 452 14.766 55.869 44.017 1.00 44.58 C +ATOM 3658 CG LEU A 452 14.545 56.798 42.815 1.00 39.32 C +ATOM 3659 CD1 LEU A 452 15.231 56.201 41.586 1.00 41.27 C +ATOM 3660 CD2 LEU A 452 13.067 57.015 42.514 1.00 38.87 C +ATOM 3661 H LEU A 452 15.847 57.838 45.252 1.00 0.00 H +ATOM 3662 HA LEU A 452 13.211 56.668 45.290 1.00 0.00 H +ATOM 3663 HB2 LEU A 452 15.834 55.670 44.106 1.00 0.00 H +ATOM 3664 HB3 LEU A 452 14.271 54.920 43.810 1.00 0.00 H +ATOM 3665 HG LEU A 452 14.973 57.773 43.003 1.00 0.00 H +ATOM 3666 HD11 LEU A 452 15.068 56.840 40.720 1.00 0.00 H +ATOM 3667 HD12 LEU A 452 16.303 56.135 41.770 1.00 0.00 H +ATOM 3668 HD13 LEU A 452 14.848 55.204 41.384 1.00 0.00 H +ATOM 3669 HD21 LEU A 452 12.989 57.569 41.587 1.00 0.00 H +ATOM 3670 HD22 LEU A 452 12.548 56.063 42.436 1.00 0.00 H +ATOM 3671 HD23 LEU A 452 12.627 57.611 43.309 1.00 0.00 H +ATOM 3672 N GLU A 453 15.486 55.147 47.106 1.00 50.89 N +ATOM 3673 CA GLU A 453 15.693 54.211 48.213 1.00 55.27 C +ATOM 3674 C GLU A 453 14.939 54.643 49.480 1.00 56.68 C +ATOM 3675 O GLU A 453 14.371 53.805 50.168 1.00 58.95 O +ATOM 3676 CB GLU A 453 17.198 54.083 48.484 1.00 58.31 C +ATOM 3677 CG GLU A 453 17.510 52.894 49.395 1.00 63.64 C +ATOM 3678 CD GLU A 453 18.992 52.863 49.759 1.00 69.78 C +ATOM 3679 OE1 GLU A 453 19.392 53.745 50.550 1.00 72.96 O +ATOM 3680 OE2 GLU A 453 19.690 51.939 49.266 1.00 72.44 O +ATOM 3681 H GLU A 453 16.275 55.728 46.831 1.00 0.00 H +ATOM 3682 HA GLU A 453 15.311 53.231 47.924 1.00 0.00 H +ATOM 3683 HB2 GLU A 453 17.730 53.951 47.543 1.00 0.00 H +ATOM 3684 HB3 GLU A 453 17.556 55.000 48.948 1.00 0.00 H +ATOM 3685 HG2 GLU A 453 16.930 52.974 50.316 1.00 0.00 H +ATOM 3686 HG3 GLU A 453 17.216 51.971 48.892 1.00 0.00 H +ATOM 3687 N LYS A 454 14.846 55.953 49.759 1.00 58.24 N +ATOM 3688 CA LYS A 454 13.950 56.535 50.783 1.00 60.19 C +ATOM 3689 C LYS A 454 12.463 56.492 50.385 1.00 58.87 C +ATOM 3690 O LYS A 454 11.669 57.261 50.921 1.00 58.04 O +ATOM 3691 CB LYS A 454 14.358 57.988 51.115 1.00 63.96 C +ATOM 3692 CG LYS A 454 15.759 58.199 51.691 1.00 65.94 C +ATOM 3693 CD LYS A 454 16.037 57.499 53.023 1.00 68.50 C +ATOM 3694 CE LYS A 454 17.478 57.797 53.475 1.00 70.51 C +ATOM 3695 NZ LYS A 454 18.499 57.295 52.503 1.00 70.82 N +ATOM 3696 H LYS A 454 15.372 56.584 49.161 1.00 0.00 H +ATOM 3697 HA LYS A 454 14.013 55.920 51.680 1.00 0.00 H +ATOM 3698 HB2 LYS A 454 14.267 58.586 50.208 1.00 0.00 H +ATOM 3699 HB3 LYS A 454 13.658 58.400 51.843 1.00 0.00 H +ATOM 3700 HG2 LYS A 454 16.484 57.847 50.978 1.00 0.00 H +ATOM 3701 HG3 LYS A 454 15.915 59.270 51.819 1.00 0.00 H +ATOM 3702 HD2 LYS A 454 15.334 57.858 53.773 1.00 0.00 H +ATOM 3703 HD3 LYS A 454 15.907 56.422 52.910 1.00 0.00 H +ATOM 3704 HE2 LYS A 454 17.585 58.878 53.594 1.00 0.00 H +ATOM 3705 HE3 LYS A 454 17.639 57.330 54.450 1.00 0.00 H +ATOM 3706 HZ1 LYS A 454 19.454 57.535 52.746 1.00 0.00 H +ATOM 3707 HZ2 LYS A 454 18.467 56.284 52.390 1.00 0.00 H +ATOM 3708 HZ3 LYS A 454 18.344 57.661 51.569 1.00 0.00 H +ATOM 3709 N ASP A 455 12.089 55.663 49.411 1.00 58.99 N +ATOM 3710 CA ASP A 455 10.728 55.523 48.877 1.00 57.00 C +ATOM 3711 C ASP A 455 10.128 56.775 48.204 1.00 53.15 C +ATOM 3712 O ASP A 455 8.935 56.813 47.887 1.00 50.26 O +ATOM 3713 CB ASP A 455 9.804 54.896 49.932 1.00 62.26 C +ATOM 3714 CG ASP A 455 10.325 53.537 50.393 1.00 69.37 C +ATOM 3715 OD1 ASP A 455 10.455 52.668 49.498 1.00 72.07 O +ATOM 3716 OD2 ASP A 455 10.544 53.378 51.614 1.00 74.47 O +ATOM 3717 H ASP A 455 12.768 54.966 49.139 1.00 0.00 H +ATOM 3718 HA ASP A 455 10.802 54.788 48.078 1.00 0.00 H +ATOM 3719 HB2 ASP A 455 9.696 55.568 50.783 1.00 0.00 H +ATOM 3720 HB3 ASP A 455 8.815 54.749 49.498 1.00 0.00 H +ATOM 3721 N TYR A 456 10.935 57.797 47.900 1.00 51.81 N +ATOM 3722 CA TYR A 456 10.464 58.963 47.152 1.00 50.56 C +ATOM 3723 C TYR A 456 10.129 58.589 45.705 1.00 50.60 C +ATOM 3724 O TYR A 456 10.846 57.832 45.049 1.00 49.50 O +ATOM 3725 CB TYR A 456 11.482 60.105 47.185 1.00 50.12 C +ATOM 3726 CG TYR A 456 11.006 61.352 46.467 1.00 50.26 C +ATOM 3727 CD1 TYR A 456 9.974 62.124 47.034 1.00 49.01 C +ATOM 3728 CD2 TYR A 456 11.553 61.714 45.217 1.00 52.02 C +ATOM 3729 CE1 TYR A 456 9.485 63.253 46.353 1.00 51.77 C +ATOM 3730 CE2 TYR A 456 11.076 62.856 44.544 1.00 55.56 C +ATOM 3731 CZ TYR A 456 10.034 63.623 45.109 1.00 53.61 C +ATOM 3732 OH TYR A 456 9.559 64.721 44.469 1.00 53.27 O +ATOM 3733 H TYR A 456 11.922 57.728 48.131 1.00 0.00 H +ATOM 3734 HA TYR A 456 9.551 59.317 47.632 1.00 0.00 H +ATOM 3735 HB2 TYR A 456 11.717 60.353 48.221 1.00 0.00 H +ATOM 3736 HB3 TYR A 456 12.388 59.762 46.698 1.00 0.00 H +ATOM 3737 HD1 TYR A 456 9.553 61.849 47.992 1.00 0.00 H +ATOM 3738 HD2 TYR A 456 12.341 61.116 44.781 1.00 0.00 H +ATOM 3739 HE1 TYR A 456 8.687 63.849 46.771 1.00 0.00 H +ATOM 3740 HE2 TYR A 456 11.498 63.148 43.598 1.00 0.00 H +ATOM 3741 HH TYR A 456 10.179 65.103 43.848 1.00 0.00 H +ATOM 3742 N ARG A 457 9.045 59.145 45.168 1.00 51.78 N +ATOM 3743 CA ARG A 457 8.577 58.953 43.788 1.00 55.14 C +ATOM 3744 C ARG A 457 7.947 60.254 43.309 1.00 56.75 C +ATOM 3745 O ARG A 457 7.444 61.014 44.132 1.00 58.90 O +ATOM 3746 CB ARG A 457 7.548 57.809 43.724 1.00 52.99 C +ATOM 3747 CG ARG A 457 8.059 56.411 44.110 1.00 53.17 C +ATOM 3748 CD ARG A 457 9.135 55.877 43.155 1.00 50.89 C +ATOM 3749 NE ARG A 457 9.568 54.519 43.533 1.00 49.73 N +ATOM 3750 CZ ARG A 457 10.413 54.187 44.493 1.00 50.62 C +ATOM 3751 NH1 ARG A 457 11.018 55.056 45.241 1.00 53.12 N +ATOM 3752 NH2 ARG A 457 10.671 52.934 44.712 1.00 46.08 N +ATOM 3753 H ARG A 457 8.541 59.820 45.731 1.00 0.00 H +ATOM 3754 HA ARG A 457 9.424 58.736 43.139 1.00 0.00 H +ATOM 3755 HB2 ARG A 457 6.732 58.060 44.401 1.00 0.00 H +ATOM 3756 HB3 ARG A 457 7.139 57.761 42.714 1.00 0.00 H +ATOM 3757 HG2 ARG A 457 8.442 56.428 45.130 1.00 0.00 H +ATOM 3758 HG3 ARG A 457 7.212 55.724 44.088 1.00 0.00 H +ATOM 3759 HD2 ARG A 457 8.727 55.860 42.144 1.00 0.00 H +ATOM 3760 HD3 ARG A 457 9.997 56.544 43.148 1.00 0.00 H +ATOM 3761 HE ARG A 457 9.193 53.737 43.008 1.00 0.00 H +ATOM 3762 HH11 ARG A 457 10.847 56.048 45.126 1.00 0.00 H +ATOM 3763 HH12 ARG A 457 11.715 54.757 45.922 1.00 0.00 H +ATOM 3764 HH21 ARG A 457 10.200 52.241 44.149 1.00 0.00 H +ATOM 3765 HH22 ARG A 457 11.202 52.690 45.535 1.00 0.00 H +ATOM 3766 N MET A 458 7.948 60.496 41.998 1.00 55.27 N +ATOM 3767 CA MET A 458 7.290 61.681 41.441 1.00 54.03 C +ATOM 3768 C MET A 458 5.802 61.698 41.806 1.00 54.51 C +ATOM 3769 O MET A 458 5.159 60.646 41.845 1.00 52.07 O +ATOM 3770 CB MET A 458 7.480 61.770 39.920 1.00 51.84 C +ATOM 3771 CG MET A 458 8.954 61.934 39.535 1.00 52.53 C +ATOM 3772 SD MET A 458 9.252 62.344 37.797 1.00 50.27 S +ATOM 3773 CE MET A 458 8.981 60.738 37.005 1.00 53.19 C +ATOM 3774 H MET A 458 8.304 59.801 41.365 1.00 0.00 H +ATOM 3775 HA MET A 458 7.744 62.565 41.892 1.00 0.00 H +ATOM 3776 HB2 MET A 458 7.069 60.883 39.439 1.00 0.00 H +ATOM 3777 HB3 MET A 458 6.939 62.645 39.563 1.00 0.00 H +ATOM 3778 HG2 MET A 458 9.377 62.739 40.137 1.00 0.00 H +ATOM 3779 HG3 MET A 458 9.489 61.016 39.772 1.00 0.00 H +ATOM 3780 HE1 MET A 458 9.106 60.842 35.927 1.00 0.00 H +ATOM 3781 HE2 MET A 458 9.693 60.006 37.389 1.00 0.00 H +ATOM 3782 HE3 MET A 458 7.965 60.401 37.206 1.00 0.00 H +ATOM 3783 N GLU A 459 5.283 62.888 42.101 1.00 55.54 N +ATOM 3784 CA GLU A 459 3.864 63.105 42.378 1.00 60.21 C +ATOM 3785 C GLU A 459 2.998 62.867 41.136 1.00 58.56 C +ATOM 3786 O GLU A 459 3.494 62.856 40.003 1.00 57.22 O +ATOM 3787 CB GLU A 459 3.650 64.516 42.947 1.00 64.10 C +ATOM 3788 CG GLU A 459 3.848 65.627 41.906 1.00 70.85 C +ATOM 3789 CD GLU A 459 4.025 66.988 42.581 1.00 75.29 C +ATOM 3790 OE1 GLU A 459 3.094 67.398 43.309 1.00 81.29 O +ATOM 3791 OE2 GLU A 459 5.115 67.573 42.392 1.00 78.58 O +ATOM 3792 H GLU A 459 5.867 63.709 42.054 1.00 0.00 H +ATOM 3793 HA GLU A 459 3.557 62.390 43.139 1.00 0.00 H +ATOM 3794 HB2 GLU A 459 2.641 64.584 43.351 1.00 0.00 H +ATOM 3795 HB3 GLU A 459 4.350 64.661 43.770 1.00 0.00 H +ATOM 3796 HG2 GLU A 459 4.733 65.404 41.305 1.00 0.00 H +ATOM 3797 HG3 GLU A 459 2.989 65.652 41.233 1.00 0.00 H +ATOM 3798 N ARG A 460 1.691 62.679 41.360 1.00 60.05 N +ATOM 3799 CA ARG A 460 0.713 62.529 40.283 1.00 62.94 C +ATOM 3800 C ARG A 460 0.647 63.833 39.487 1.00 64.04 C +ATOM 3801 O ARG A 460 0.277 64.849 40.074 1.00 63.65 O +ATOM 3802 CB ARG A 460 -0.665 62.161 40.858 1.00 63.24 C +ATOM 3803 CG ARG A 460 -1.678 61.897 39.735 1.00 64.84 C +ATOM 3804 CD ARG A 460 -2.975 61.249 40.239 1.00 67.95 C +ATOM 3805 NE ARG A 460 -3.779 62.140 41.088 1.00 70.94 N +ATOM 3806 CZ ARG A 460 -4.345 63.273 40.722 1.00 70.93 C +ATOM 3807 NH1 ARG A 460 -4.463 63.641 39.478 1.00 69.55 N +ATOM 3808 NH2 ARG A 460 -4.827 64.073 41.629 1.00 71.16 N +ATOM 3809 H ARG A 460 1.340 62.808 42.296 1.00 0.00 H +ATOM 3810 HA ARG A 460 1.038 61.723 39.633 1.00 0.00 H +ATOM 3811 HB2 ARG A 460 -0.568 61.268 41.468 1.00 0.00 H +ATOM 3812 HB3 ARG A 460 -1.033 62.966 41.496 1.00 0.00 H +ATOM 3813 HG2 ARG A 460 -1.910 62.830 39.227 1.00 0.00 H +ATOM 3814 HG3 ARG A 460 -1.223 61.234 39.004 1.00 0.00 H +ATOM 3815 HD2 ARG A 460 -3.571 60.919 39.389 1.00 0.00 H +ATOM 3816 HD3 ARG A 460 -2.722 60.355 40.809 1.00 0.00 H +ATOM 3817 HE ARG A 460 -4.226 61.662 41.873 1.00 0.00 H +ATOM 3818 HH11 ARG A 460 -4.255 62.916 38.794 1.00 0.00 H +ATOM 3819 HH12 ARG A 460 -5.234 64.229 39.233 1.00 0.00 H +ATOM 3820 HH21 ARG A 460 -4.849 63.727 42.570 1.00 0.00 H +ATOM 3821 HH22 ARG A 460 -5.206 64.950 41.350 1.00 0.00 H +ATOM 3822 N PRO A 461 0.963 63.827 38.179 1.00 64.18 N +ATOM 3823 CA PRO A 461 0.831 65.021 37.359 1.00 65.75 C +ATOM 3824 C PRO A 461 -0.590 65.573 37.407 1.00 67.05 C +ATOM 3825 O PRO A 461 -1.565 64.824 37.480 1.00 65.35 O +ATOM 3826 CB PRO A 461 1.226 64.617 35.938 1.00 65.02 C +ATOM 3827 CG PRO A 461 2.169 63.446 36.182 1.00 65.94 C +ATOM 3828 CD PRO A 461 1.543 62.751 37.389 1.00 63.92 C +ATOM 3829 HA PRO A 461 1.531 65.773 37.727 1.00 0.00 H +ATOM 3830 HB2 PRO A 461 1.713 65.436 35.415 1.00 0.00 H +ATOM 3831 HB3 PRO A 461 0.356 64.285 35.375 1.00 0.00 H +ATOM 3832 HG2 PRO A 461 3.144 63.847 36.444 1.00 0.00 H +ATOM 3833 HG3 PRO A 461 2.244 62.784 35.323 1.00 0.00 H +ATOM 3834 HD2 PRO A 461 2.308 62.202 37.935 1.00 0.00 H +ATOM 3835 HD3 PRO A 461 0.755 62.073 37.062 1.00 0.00 H +ATOM 3836 N GLU A 462 -0.710 66.891 37.345 1.00 69.32 N +ATOM 3837 CA GLU A 462 -2.003 67.560 37.326 1.00 71.44 C +ATOM 3838 C GLU A 462 -2.851 67.082 36.138 1.00 71.53 C +ATOM 3839 O GLU A 462 -2.404 67.118 34.992 1.00 71.45 O +ATOM 3840 CB GLU A 462 -1.739 69.060 37.266 1.00 75.79 C +ATOM 3841 CG GLU A 462 -3.023 69.881 37.325 1.00 81.37 C +ATOM 3842 CD GLU A 462 -2.634 71.354 37.245 1.00 86.96 C +ATOM 3843 OE1 GLU A 462 -2.168 71.771 36.160 1.00 87.47 O +ATOM 3844 OE2 GLU A 462 -2.795 72.046 38.271 1.00 89.99 O +ATOM 3845 H GLU A 462 0.121 67.460 37.296 1.00 0.00 H +ATOM 3846 HA GLU A 462 -2.529 67.332 38.255 1.00 0.00 H +ATOM 3847 HB2 GLU A 462 -1.106 69.339 38.112 1.00 0.00 H +ATOM 3848 HB3 GLU A 462 -1.202 69.287 36.342 1.00 0.00 H +ATOM 3849 HG2 GLU A 462 -3.670 69.618 36.487 1.00 0.00 H +ATOM 3850 HG3 GLU A 462 -3.552 69.664 38.257 1.00 0.00 H +ATOM 3851 N GLY A 463 -4.075 66.621 36.412 1.00 70.47 N +ATOM 3852 CA GLY A 463 -4.945 66.045 35.385 1.00 70.15 C +ATOM 3853 C GLY A 463 -4.635 64.601 34.985 1.00 68.46 C +ATOM 3854 O GLY A 463 -5.341 64.047 34.148 1.00 68.00 O +ATOM 3855 H GLY A 463 -4.404 66.632 37.363 1.00 0.00 H +ATOM 3856 HA2 GLY A 463 -5.986 66.099 35.705 1.00 0.00 H +ATOM 3857 HA3 GLY A 463 -4.818 66.634 34.484 1.00 0.00 H +ATOM 3858 N CYS A 464 -3.601 63.975 35.555 1.00 67.42 N +ATOM 3859 CA CYS A 464 -3.335 62.557 35.336 1.00 67.39 C +ATOM 3860 C CYS A 464 -4.384 61.713 36.081 1.00 68.10 C +ATOM 3861 O CYS A 464 -4.448 61.832 37.312 1.00 68.74 O +ATOM 3862 CB CYS A 464 -1.920 62.226 35.813 1.00 63.92 C +ATOM 3863 SG CYS A 464 -1.531 60.476 35.530 1.00 61.70 S +ATOM 3864 H CYS A 464 -3.020 64.477 36.216 1.00 0.00 H +ATOM 3865 HA CYS A 464 -3.380 62.369 34.266 1.00 0.00 H +ATOM 3866 HB2 CYS A 464 -1.213 62.848 35.272 1.00 0.00 H +ATOM 3867 HB3 CYS A 464 -1.849 62.439 36.878 1.00 0.00 H +ATOM 3868 HG CYS A 464 -0.433 60.423 36.287 1.00 0.00 H +ATOM 3869 N PRO A 465 -5.181 60.875 35.390 1.00 69.30 N +ATOM 3870 CA PRO A 465 -6.171 60.018 36.034 1.00 69.97 C +ATOM 3871 C PRO A 465 -5.536 59.090 37.069 1.00 70.99 C +ATOM 3872 O PRO A 465 -4.449 58.546 36.853 1.00 68.49 O +ATOM 3873 CB PRO A 465 -6.838 59.216 34.913 1.00 69.78 C +ATOM 3874 CG PRO A 465 -5.870 59.317 33.741 1.00 70.34 C +ATOM 3875 CD PRO A 465 -5.194 60.663 33.949 1.00 69.14 C +ATOM 3876 HA PRO A 465 -6.921 60.640 36.528 1.00 0.00 H +ATOM 3877 HB2 PRO A 465 -7.770 59.694 34.640 1.00 0.00 H +ATOM 3878 HB3 PRO A 465 -7.020 58.177 35.194 1.00 0.00 H +ATOM 3879 HG2 PRO A 465 -6.385 59.265 32.781 1.00 0.00 H +ATOM 3880 HG3 PRO A 465 -5.129 58.534 33.827 1.00 0.00 H +ATOM 3881 HD2 PRO A 465 -5.778 61.451 33.472 1.00 0.00 H +ATOM 3882 HD3 PRO A 465 -4.190 60.626 33.529 1.00 0.00 H +ATOM 3883 N GLU A 466 -6.252 58.861 38.170 1.00 72.81 N +ATOM 3884 CA GLU A 466 -5.755 58.071 39.302 1.00 72.30 C +ATOM 3885 C GLU A 466 -5.287 56.671 38.861 1.00 68.46 C +ATOM 3886 O GLU A 466 -4.162 56.277 39.155 1.00 67.22 O +ATOM 3887 CB GLU A 466 -6.846 58.019 40.389 1.00 76.45 C +ATOM 3888 CG GLU A 466 -6.273 58.010 41.813 1.00 83.68 C +ATOM 3889 CD GLU A 466 -5.443 59.271 42.135 1.00 88.14 C +ATOM 3890 OE1 GLU A 466 -5.963 60.408 42.060 1.00 89.70 O +ATOM 3891 OE2 GLU A 466 -4.236 59.132 42.438 1.00 89.82 O +ATOM 3892 H GLU A 466 -7.099 59.396 38.311 1.00 0.00 H +ATOM 3893 HA GLU A 466 -4.882 58.587 39.700 1.00 0.00 H +ATOM 3894 HB2 GLU A 466 -7.490 58.895 40.301 1.00 0.00 H +ATOM 3895 HB3 GLU A 466 -7.470 57.138 40.239 1.00 0.00 H +ATOM 3896 HG2 GLU A 466 -7.104 57.940 42.519 1.00 0.00 H +ATOM 3897 HG3 GLU A 466 -5.657 57.118 41.936 1.00 0.00 H +ATOM 3898 N LYS A 467 -6.062 56.002 37.994 1.00 64.14 N +ATOM 3899 CA LYS A 467 -5.710 54.714 37.367 1.00 62.28 C +ATOM 3900 C LYS A 467 -4.352 54.700 36.652 1.00 59.44 C +ATOM 3901 O LYS A 467 -3.599 53.735 36.767 1.00 55.02 O +ATOM 3902 CB LYS A 467 -6.800 54.348 36.345 1.00 65.80 C +ATOM 3903 CG LYS A 467 -8.047 53.696 36.945 1.00 71.05 C +ATOM 3904 CD LYS A 467 -7.736 52.249 37.340 1.00 75.50 C +ATOM 3905 CE LYS A 467 -9.003 51.525 37.780 1.00 79.99 C +ATOM 3906 NZ LYS A 467 -8.655 50.149 38.193 1.00 80.66 N +ATOM 3907 H LYS A 467 -6.972 56.393 37.802 1.00 0.00 H +ATOM 3908 HA LYS A 467 -5.645 53.950 38.143 1.00 0.00 H +ATOM 3909 HB2 LYS A 467 -7.094 55.239 35.786 1.00 0.00 H +ATOM 3910 HB3 LYS A 467 -6.378 53.641 35.636 1.00 0.00 H +ATOM 3911 HG2 LYS A 467 -8.389 54.261 37.813 1.00 0.00 H +ATOM 3912 HG3 LYS A 467 -8.835 53.694 36.191 1.00 0.00 H +ATOM 3913 HD2 LYS A 467 -7.302 51.725 36.487 1.00 0.00 H +ATOM 3914 HD3 LYS A 467 -7.019 52.247 38.162 1.00 0.00 H +ATOM 3915 HE2 LYS A 467 -9.440 52.077 38.619 1.00 0.00 H +ATOM 3916 HE3 LYS A 467 -9.720 51.518 36.951 1.00 0.00 H +ATOM 3917 HZ1 LYS A 467 -9.472 49.666 38.536 1.00 0.00 H +ATOM 3918 HZ2 LYS A 467 -8.266 49.647 37.406 1.00 0.00 H +ATOM 3919 HZ3 LYS A 467 -7.949 50.205 38.924 1.00 0.00 H +ATOM 3920 N VAL A 468 -4.017 55.753 35.905 1.00 55.77 N +ATOM 3921 CA VAL A 468 -2.725 55.838 35.199 1.00 53.01 C +ATOM 3922 C VAL A 468 -1.589 56.093 36.188 1.00 51.09 C +ATOM 3923 O VAL A 468 -0.484 55.571 36.018 1.00 52.05 O +ATOM 3924 CB VAL A 468 -2.770 56.905 34.088 1.00 51.50 C +ATOM 3925 CG1 VAL A 468 -1.406 57.146 33.429 1.00 48.23 C +ATOM 3926 CG2 VAL A 468 -3.734 56.459 32.979 1.00 49.44 C +ATOM 3927 H VAL A 468 -4.617 56.565 35.930 1.00 0.00 H +ATOM 3928 HA VAL A 468 -2.517 54.877 34.728 1.00 0.00 H +ATOM 3929 HB VAL A 468 -3.111 57.847 34.513 1.00 0.00 H +ATOM 3930 HG11 VAL A 468 -1.517 57.846 32.601 1.00 0.00 H +ATOM 3931 HG12 VAL A 468 -0.713 57.582 34.147 1.00 0.00 H +ATOM 3932 HG13 VAL A 468 -1.001 56.205 33.056 1.00 0.00 H +ATOM 3933 HG21 VAL A 468 -3.792 57.225 32.206 1.00 0.00 H +ATOM 3934 HG22 VAL A 468 -3.389 55.526 32.535 1.00 0.00 H +ATOM 3935 HG23 VAL A 468 -4.734 56.296 33.382 1.00 0.00 H +ATOM 3936 N TYR A 469 -1.848 56.853 37.254 1.00 51.00 N +ATOM 3937 CA TYR A 469 -0.867 57.070 38.312 1.00 50.70 C +ATOM 3938 C TYR A 469 -0.611 55.822 39.173 1.00 50.71 C +ATOM 3939 O TYR A 469 0.543 55.538 39.510 1.00 46.96 O +ATOM 3940 CB TYR A 469 -1.286 58.260 39.164 1.00 49.34 C +ATOM 3941 CG TYR A 469 -0.233 58.629 40.189 1.00 54.37 C +ATOM 3942 CD1 TYR A 469 1.054 59.031 39.771 1.00 53.37 C +ATOM 3943 CD2 TYR A 469 -0.540 58.553 41.559 1.00 56.56 C +ATOM 3944 CE1 TYR A 469 2.026 59.389 40.724 1.00 54.27 C +ATOM 3945 CE2 TYR A 469 0.425 58.916 42.513 1.00 54.26 C +ATOM 3946 CZ TYR A 469 1.698 59.349 42.094 1.00 53.40 C +ATOM 3947 OH TYR A 469 2.573 59.787 43.034 1.00 47.77 O +ATOM 3948 H TYR A 469 -2.782 57.239 37.368 1.00 0.00 H +ATOM 3949 HA TYR A 469 0.072 57.332 37.837 1.00 0.00 H +ATOM 3950 HB2 TYR A 469 -1.455 59.107 38.503 1.00 0.00 H +ATOM 3951 HB3 TYR A 469 -2.227 58.034 39.666 1.00 0.00 H +ATOM 3952 HD1 TYR A 469 1.294 59.080 38.718 1.00 0.00 H +ATOM 3953 HD2 TYR A 469 -1.535 58.249 41.875 1.00 0.00 H +ATOM 3954 HE1 TYR A 469 3.002 59.737 40.415 1.00 0.00 H +ATOM 3955 HE2 TYR A 469 0.166 58.884 43.560 1.00 0.00 H +ATOM 3956 HH TYR A 469 2.072 60.199 43.741 1.00 0.00 H +ATOM 3957 N GLU A 470 -1.650 55.028 39.456 1.00 53.70 N +ATOM 3958 CA GLU A 470 -1.531 53.695 40.064 1.00 56.31 C +ATOM 3959 C GLU A 470 -0.554 52.830 39.252 1.00 53.31 C +ATOM 3960 O GLU A 470 0.377 52.232 39.804 1.00 52.12 O +ATOM 3961 CB GLU A 470 -2.900 52.985 40.114 1.00 62.02 C +ATOM 3962 CG GLU A 470 -3.953 53.580 41.061 1.00 70.36 C +ATOM 3963 CD GLU A 470 -5.376 53.058 40.771 1.00 75.88 C +ATOM 3964 OE1 GLU A 470 -6.350 53.779 41.076 1.00 79.06 O +ATOM 3965 OE2 GLU A 470 -5.517 51.922 40.254 1.00 75.61 O +ATOM 3966 H GLU A 470 -2.586 55.361 39.229 1.00 0.00 H +ATOM 3967 HA GLU A 470 -1.141 53.782 41.076 1.00 0.00 H +ATOM 3968 HB2 GLU A 470 -3.311 52.969 39.111 1.00 0.00 H +ATOM 3969 HB3 GLU A 470 -2.737 51.948 40.408 1.00 0.00 H +ATOM 3970 HG2 GLU A 470 -3.672 53.324 42.083 1.00 0.00 H +ATOM 3971 HG3 GLU A 470 -3.938 54.662 40.996 1.00 0.00 H +ATOM 3972 N LEU A 471 -0.708 52.838 37.923 1.00 51.94 N +ATOM 3973 CA LEU A 471 0.159 52.119 36.991 1.00 49.80 C +ATOM 3974 C LEU A 471 1.607 52.636 37.034 1.00 46.47 C +ATOM 3975 O LEU A 471 2.550 51.846 37.080 1.00 47.16 O +ATOM 3976 CB LEU A 471 -0.461 52.230 35.581 1.00 50.15 C +ATOM 3977 CG LEU A 471 -0.463 50.910 34.794 1.00 52.51 C +ATOM 3978 CD1 LEU A 471 -1.313 49.826 35.459 1.00 50.29 C +ATOM 3979 CD2 LEU A 471 -1.054 51.166 33.415 1.00 54.82 C +ATOM 3980 H LEU A 471 -1.515 53.326 37.546 1.00 0.00 H +ATOM 3981 HA LEU A 471 0.189 51.079 37.311 1.00 0.00 H +ATOM 3982 HB2 LEU A 471 -1.497 52.562 35.659 1.00 0.00 H +ATOM 3983 HB3 LEU A 471 0.076 52.991 35.012 1.00 0.00 H +ATOM 3984 HG LEU A 471 0.561 50.553 34.682 1.00 0.00 H +ATOM 3985 HD11 LEU A 471 -1.386 48.961 34.800 1.00 0.00 H +ATOM 3986 HD12 LEU A 471 -0.863 49.499 36.394 1.00 0.00 H +ATOM 3987 HD13 LEU A 471 -2.316 50.204 35.659 1.00 0.00 H +ATOM 3988 HD21 LEU A 471 -0.975 50.270 32.800 1.00 0.00 H +ATOM 3989 HD22 LEU A 471 -2.101 51.438 33.505 1.00 0.00 H +ATOM 3990 HD23 LEU A 471 -0.511 51.978 32.942 1.00 0.00 H +ATOM 3991 N MET A 472 1.795 53.957 37.107 1.00 46.13 N +ATOM 3992 CA MET A 472 3.105 54.602 37.280 1.00 47.19 C +ATOM 3993 C MET A 472 3.835 54.081 38.529 1.00 48.52 C +ATOM 3994 O MET A 472 5.006 53.702 38.462 1.00 42.21 O +ATOM 3995 CB MET A 472 2.901 56.127 37.380 1.00 46.06 C +ATOM 3996 CG MET A 472 3.626 56.909 36.291 1.00 48.62 C +ATOM 3997 SD MET A 472 3.380 58.701 36.435 1.00 52.19 S +ATOM 3998 CE MET A 472 1.826 58.911 35.527 1.00 49.27 C +ATOM 3999 H MET A 472 0.968 54.543 37.039 1.00 0.00 H +ATOM 4000 HA MET A 472 3.725 54.372 36.413 1.00 0.00 H +ATOM 4001 HB2 MET A 472 1.845 56.360 37.294 1.00 0.00 H +ATOM 4002 HB3 MET A 472 3.240 56.492 38.350 1.00 0.00 H +ATOM 4003 HG2 MET A 472 4.692 56.699 36.372 1.00 0.00 H +ATOM 4004 HG3 MET A 472 3.279 56.574 35.315 1.00 0.00 H +ATOM 4005 HE1 MET A 472 1.538 59.962 35.538 1.00 0.00 H +ATOM 4006 HE2 MET A 472 1.960 58.595 34.492 1.00 0.00 H +ATOM 4007 HE3 MET A 472 1.041 58.309 35.985 1.00 0.00 H +ATOM 4008 N ARG A 473 3.144 54.016 39.676 1.00 49.41 N +ATOM 4009 CA ARG A 473 3.720 53.521 40.939 1.00 49.23 C +ATOM 4010 C ARG A 473 4.015 52.022 40.926 1.00 48.68 C +ATOM 4011 O ARG A 473 4.986 51.605 41.561 1.00 45.18 O +ATOM 4012 CB ARG A 473 2.788 53.873 42.111 1.00 52.52 C +ATOM 4013 CG ARG A 473 2.711 55.375 42.431 1.00 55.89 C +ATOM 4014 CD ARG A 473 4.107 55.976 42.644 1.00 61.17 C +ATOM 4015 NE ARG A 473 4.072 57.244 43.391 1.00 68.71 N +ATOM 4016 CZ ARG A 473 4.030 57.387 44.701 1.00 66.63 C +ATOM 4017 NH1 ARG A 473 3.903 56.373 45.514 1.00 67.60 N +ATOM 4018 NH2 ARG A 473 4.137 58.576 45.218 1.00 68.23 N +ATOM 4019 H ARG A 473 2.169 54.314 39.653 1.00 0.00 H +ATOM 4020 HA ARG A 473 4.694 53.985 41.077 1.00 0.00 H +ATOM 4021 HB2 ARG A 473 1.782 53.507 41.897 1.00 0.00 H +ATOM 4022 HB3 ARG A 473 3.144 53.356 43.004 1.00 0.00 H +ATOM 4023 HG2 ARG A 473 2.213 55.905 41.619 1.00 0.00 H +ATOM 4024 HG3 ARG A 473 2.113 55.498 43.334 1.00 0.00 H +ATOM 4025 HD2 ARG A 473 4.745 55.260 43.165 1.00 0.00 H +ATOM 4026 HD3 ARG A 473 4.532 56.165 41.659 1.00 0.00 H +ATOM 4027 HE ARG A 473 4.015 58.100 42.847 1.00 0.00 H +ATOM 4028 HH11 ARG A 473 3.779 55.457 45.125 1.00 0.00 H +ATOM 4029 HH12 ARG A 473 3.906 56.510 46.508 1.00 0.00 H +ATOM 4030 HH21 ARG A 473 4.238 59.360 44.586 1.00 0.00 H +ATOM 4031 HH22 ARG A 473 4.163 58.712 46.211 1.00 0.00 H +ATOM 4032 N ALA A 474 3.232 51.222 40.205 1.00 47.04 N +ATOM 4033 CA ALA A 474 3.515 49.801 40.002 1.00 42.73 C +ATOM 4034 C ALA A 474 4.791 49.594 39.159 1.00 46.26 C +ATOM 4035 O ALA A 474 5.627 48.751 39.482 1.00 44.07 O +ATOM 4036 CB ALA A 474 2.279 49.155 39.369 1.00 41.50 C +ATOM 4037 H ALA A 474 2.406 51.616 39.762 1.00 0.00 H +ATOM 4038 HA ALA A 474 3.681 49.330 40.973 1.00 0.00 H +ATOM 4039 HB1 ALA A 474 2.394 48.073 39.351 1.00 0.00 H +ATOM 4040 HB2 ALA A 474 1.392 49.397 39.958 1.00 0.00 H +ATOM 4041 HB3 ALA A 474 2.136 49.520 38.351 1.00 0.00 H +ATOM 4042 N CYS A 475 5.013 50.422 38.135 1.00 43.71 N +ATOM 4043 CA CYS A 475 6.264 50.426 37.373 1.00 45.05 C +ATOM 4044 C CYS A 475 7.485 50.824 38.224 1.00 43.44 C +ATOM 4045 O CYS A 475 8.601 50.388 37.943 1.00 43.80 O +ATOM 4046 CB CYS A 475 6.111 51.379 36.184 1.00 41.33 C +ATOM 4047 SG CYS A 475 4.882 50.741 35.012 1.00 48.04 S +ATOM 4048 H CYS A 475 4.266 51.045 37.838 1.00 0.00 H +ATOM 4049 HA CYS A 475 6.446 49.419 36.999 1.00 0.00 H +ATOM 4050 HB2 CYS A 475 5.797 52.358 36.541 1.00 0.00 H +ATOM 4051 HB3 CYS A 475 7.069 51.487 35.679 1.00 0.00 H +ATOM 4052 HG CYS A 475 4.720 51.864 34.304 1.00 0.00 H +ATOM 4053 N TRP A 476 7.289 51.633 39.270 1.00 45.82 N +ATOM 4054 CA TRP A 476 8.354 52.125 40.152 1.00 45.18 C +ATOM 4055 C TRP A 476 8.526 51.357 41.474 1.00 49.86 C +ATOM 4056 O TRP A 476 9.071 51.903 42.445 1.00 49.70 O +ATOM 4057 CB TRP A 476 8.193 53.626 40.382 1.00 44.99 C +ATOM 4058 CG TRP A 476 8.158 54.502 39.176 1.00 45.67 C +ATOM 4059 CD1 TRP A 476 8.797 54.296 37.999 1.00 43.46 C +ATOM 4060 CD2 TRP A 476 7.496 55.790 39.051 1.00 45.46 C +ATOM 4061 NE1 TRP A 476 8.557 55.359 37.153 1.00 46.19 N +ATOM 4062 CE2 TRP A 476 7.748 56.307 37.748 1.00 46.04 C +ATOM 4063 CE3 TRP A 476 6.710 56.571 39.924 1.00 44.62 C +ATOM 4064 CZ2 TRP A 476 7.222 57.534 37.328 1.00 44.66 C +ATOM 4065 CZ3 TRP A 476 6.167 57.801 39.507 1.00 47.22 C +ATOM 4066 CH2 TRP A 476 6.418 58.277 38.209 1.00 47.08 C +ATOM 4067 H TRP A 476 6.360 52.017 39.390 1.00 0.00 H +ATOM 4068 HA TRP A 476 9.293 51.999 39.624 1.00 0.00 H +ATOM 4069 HB2 TRP A 476 7.287 53.796 40.966 1.00 0.00 H +ATOM 4070 HB3 TRP A 476 9.048 53.964 40.961 1.00 0.00 H +ATOM 4071 HD1 TRP A 476 9.415 53.438 37.762 1.00 0.00 H +ATOM 4072 HE1 TRP A 476 8.955 55.424 36.224 1.00 0.00 H +ATOM 4073 HE3 TRP A 476 6.519 56.201 40.914 1.00 0.00 H +ATOM 4074 HZ2 TRP A 476 7.405 57.901 36.332 1.00 0.00 H +ATOM 4075 HZ3 TRP A 476 5.545 58.383 40.174 1.00 0.00 H +ATOM 4076 HH2 TRP A 476 5.982 59.211 37.882 1.00 0.00 H +ATOM 4077 N GLN A 477 8.091 50.095 41.546 1.00 48.85 N +ATOM 4078 CA GLN A 477 8.447 49.219 42.669 1.00 49.78 C +ATOM 4079 C GLN A 477 9.970 49.071 42.751 1.00 50.11 C +ATOM 4080 O GLN A 477 10.640 48.888 41.729 1.00 51.08 O +ATOM 4081 CB GLN A 477 7.774 47.842 42.544 1.00 54.52 C +ATOM 4082 CG GLN A 477 6.248 47.912 42.671 1.00 60.61 C +ATOM 4083 CD GLN A 477 5.797 48.416 44.032 1.00 66.45 C +ATOM 4084 OE1 GLN A 477 6.169 47.905 45.072 1.00 68.24 O +ATOM 4085 NE2 GLN A 477 5.030 49.483 44.087 1.00 69.61 N +ATOM 4086 H GLN A 477 7.592 49.702 40.758 1.00 0.00 H +ATOM 4087 HA GLN A 477 8.107 49.683 43.595 1.00 0.00 H +ATOM 4088 HB2 GLN A 477 8.028 47.396 41.585 1.00 0.00 H +ATOM 4089 HB3 GLN A 477 8.159 47.187 43.327 1.00 0.00 H +ATOM 4090 HG2 GLN A 477 5.844 48.563 41.904 1.00 0.00 H +ATOM 4091 HG3 GLN A 477 5.831 46.918 42.524 1.00 0.00 H +ATOM 4092 HE21 GLN A 477 4.773 49.969 43.242 1.00 0.00 H +ATOM 4093 HE22 GLN A 477 4.728 49.753 45.004 1.00 0.00 H +ATOM 4094 N TRP A 478 10.533 49.179 43.959 1.00 49.87 N +ATOM 4095 CA TRP A 478 11.984 49.085 44.154 1.00 50.14 C +ATOM 4096 C TRP A 478 12.519 47.750 43.634 1.00 49.59 C +ATOM 4097 O TRP A 478 13.432 47.709 42.811 1.00 46.63 O +ATOM 4098 CB TRP A 478 12.330 49.255 45.636 1.00 48.96 C +ATOM 4099 CG TRP A 478 13.798 49.208 45.906 1.00 48.33 C +ATOM 4100 CD1 TRP A 478 14.495 48.143 46.368 1.00 50.54 C +ATOM 4101 CD2 TRP A 478 14.777 50.270 45.705 1.00 46.98 C +ATOM 4102 NE1 TRP A 478 15.830 48.478 46.479 1.00 47.39 N +ATOM 4103 CE2 TRP A 478 16.059 49.779 46.092 1.00 48.77 C +ATOM 4104 CE3 TRP A 478 14.703 51.609 45.264 1.00 49.23 C +ATOM 4105 CZ2 TRP A 478 17.205 50.577 46.068 1.00 49.11 C +ATOM 4106 CZ3 TRP A 478 15.857 52.412 45.219 1.00 43.38 C +ATOM 4107 CH2 TRP A 478 17.097 51.907 45.635 1.00 48.21 C +ATOM 4108 H TRP A 478 9.940 49.299 44.768 1.00 0.00 H +ATOM 4109 HA TRP A 478 12.482 49.876 43.590 1.00 0.00 H +ATOM 4110 HB2 TRP A 478 11.955 50.220 45.978 1.00 0.00 H +ATOM 4111 HB3 TRP A 478 11.838 48.479 46.225 1.00 0.00 H +ATOM 4112 HD1 TRP A 478 14.061 47.187 46.635 1.00 0.00 H +ATOM 4113 HE1 TRP A 478 16.533 47.874 46.880 1.00 0.00 H +ATOM 4114 HE3 TRP A 478 13.750 52.029 44.992 1.00 0.00 H +ATOM 4115 HZ2 TRP A 478 18.149 50.191 46.420 1.00 0.00 H +ATOM 4116 HZ3 TRP A 478 15.797 53.439 44.900 1.00 0.00 H +ATOM 4117 HH2 TRP A 478 17.961 52.556 45.647 1.00 0.00 H +ATOM 4118 N ASN A 479 11.878 46.660 44.049 1.00 50.10 N +ATOM 4119 CA ASN A 479 12.191 45.325 43.582 1.00 54.66 C +ATOM 4120 C ASN A 479 11.590 45.076 42.179 1.00 52.30 C +ATOM 4121 O ASN A 479 10.374 45.181 42.002 1.00 54.44 O +ATOM 4122 CB ASN A 479 11.676 44.350 44.640 1.00 59.26 C +ATOM 4123 CG ASN A 479 11.937 42.902 44.286 1.00 65.89 C +ATOM 4124 OD1 ASN A 479 12.848 42.574 43.537 1.00 69.39 O +ATOM 4125 ND2 ASN A 479 11.122 42.014 44.784 1.00 67.31 N +ATOM 4126 H ASN A 479 11.096 46.764 44.678 1.00 0.00 H +ATOM 4127 HA ASN A 479 13.273 45.231 43.548 1.00 0.00 H +ATOM 4128 HB2 ASN A 479 12.150 44.551 45.599 1.00 0.00 H +ATOM 4129 HB3 ASN A 479 10.608 44.509 44.752 1.00 0.00 H +ATOM 4130 HD21 ASN A 479 10.247 42.362 45.199 1.00 0.00 H +ATOM 4131 HD22 ASN A 479 11.114 41.111 44.340 1.00 0.00 H +ATOM 4132 N PRO A 480 12.401 44.733 41.158 1.00 53.06 N +ATOM 4133 CA PRO A 480 11.903 44.503 39.805 1.00 52.94 C +ATOM 4134 C PRO A 480 10.852 43.397 39.693 1.00 55.12 C +ATOM 4135 O PRO A 480 9.946 43.530 38.871 1.00 50.26 O +ATOM 4136 CB PRO A 480 13.141 44.173 38.965 1.00 54.23 C +ATOM 4137 CG PRO A 480 14.197 43.751 39.979 1.00 52.53 C +ATOM 4138 CD PRO A 480 13.850 44.602 41.190 1.00 50.98 C +ATOM 4139 HA PRO A 480 11.451 45.417 39.429 1.00 0.00 H +ATOM 4140 HB2 PRO A 480 13.471 45.073 38.457 1.00 0.00 H +ATOM 4141 HB3 PRO A 480 12.957 43.378 38.244 1.00 0.00 H +ATOM 4142 HG2 PRO A 480 15.207 43.954 39.624 1.00 0.00 H +ATOM 4143 HG3 PRO A 480 14.073 42.697 40.229 1.00 0.00 H +ATOM 4144 HD2 PRO A 480 14.303 45.590 41.098 1.00 0.00 H +ATOM 4145 HD3 PRO A 480 14.208 44.109 42.092 1.00 0.00 H +ATOM 4146 N SER A 481 10.944 42.315 40.478 1.00 54.25 N +ATOM 4147 CA SER A 481 9.960 41.223 40.391 1.00 57.76 C +ATOM 4148 C SER A 481 8.538 41.667 40.735 1.00 56.46 C +ATOM 4149 O SER A 481 7.602 41.038 40.258 1.00 53.48 O +ATOM 4150 CB SER A 481 10.345 40.040 41.285 1.00 59.65 C +ATOM 4151 OG SER A 481 10.307 40.375 42.656 1.00 66.29 O +ATOM 4152 H SER A 481 11.635 42.280 41.219 1.00 0.00 H +ATOM 4153 HA SER A 481 9.932 40.865 39.363 1.00 0.00 H +ATOM 4154 HB2 SER A 481 9.652 39.217 41.106 1.00 0.00 H +ATOM 4155 HB3 SER A 481 11.352 39.712 41.027 1.00 0.00 H +ATOM 4156 HG SER A 481 9.385 40.523 42.941 1.00 0.00 H +ATOM 4157 N ASP A 482 8.389 42.742 41.512 1.00 54.81 N +ATOM 4158 CA ASP A 482 7.098 43.287 41.946 1.00 55.31 C +ATOM 4159 C ASP A 482 6.501 44.303 40.960 1.00 54.17 C +ATOM 4160 O ASP A 482 5.375 44.762 41.139 1.00 55.08 O +ATOM 4161 CB ASP A 482 7.267 43.887 43.351 1.00 60.59 C +ATOM 4162 CG ASP A 482 7.799 42.855 44.352 1.00 67.73 C +ATOM 4163 OD1 ASP A 482 7.429 41.667 44.243 1.00 69.33 O +ATOM 4164 OD2 ASP A 482 8.671 43.215 45.173 1.00 69.94 O +ATOM 4165 H ASP A 482 9.212 43.197 41.878 1.00 0.00 H +ATOM 4166 HA ASP A 482 6.379 42.469 42.024 1.00 0.00 H +ATOM 4167 HB2 ASP A 482 7.954 44.732 43.298 1.00 0.00 H +ATOM 4168 HB3 ASP A 482 6.304 44.253 43.707 1.00 0.00 H +ATOM 4169 N ARG A 483 7.236 44.668 39.902 1.00 52.29 N +ATOM 4170 CA ARG A 483 6.706 45.495 38.810 1.00 50.35 C +ATOM 4171 C ARG A 483 5.829 44.630 37.901 1.00 50.49 C +ATOM 4172 O ARG A 483 6.235 43.496 37.631 1.00 49.11 O +ATOM 4173 CB ARG A 483 7.842 46.142 38.006 1.00 48.17 C +ATOM 4174 CG ARG A 483 8.754 47.000 38.888 1.00 46.36 C +ATOM 4175 CD ARG A 483 9.981 47.475 38.116 1.00 41.12 C +ATOM 4176 NE ARG A 483 10.979 48.016 39.054 1.00 38.94 N +ATOM 4177 CZ ARG A 483 12.284 47.990 38.906 1.00 41.17 C +ATOM 4178 NH1 ARG A 483 12.828 47.652 37.777 1.00 39.08 N +ATOM 4179 NH2 ARG A 483 13.068 48.270 39.899 1.00 42.46 N +ATOM 4180 H ARG A 483 8.131 44.214 39.786 1.00 0.00 H +ATOM 4181 HA ARG A 483 6.086 46.275 39.252 1.00 0.00 H +ATOM 4182 HB2 ARG A 483 8.428 45.357 37.531 1.00 0.00 H +ATOM 4183 HB3 ARG A 483 7.415 46.771 37.226 1.00 0.00 H +ATOM 4184 HG2 ARG A 483 8.199 47.861 39.261 1.00 0.00 H +ATOM 4185 HG3 ARG A 483 9.102 46.408 39.734 1.00 0.00 H +ATOM 4186 HD2 ARG A 483 10.403 46.621 37.585 1.00 0.00 H +ATOM 4187 HD3 ARG A 483 9.689 48.231 37.387 1.00 0.00 H +ATOM 4188 HE ARG A 483 10.646 48.322 39.963 1.00 0.00 H +ATOM 4189 HH11 ARG A 483 12.248 47.536 36.960 1.00 0.00 H +ATOM 4190 HH12 ARG A 483 13.831 47.452 37.755 1.00 0.00 H +ATOM 4191 HH21 ARG A 483 12.697 48.415 40.830 1.00 0.00 H +ATOM 4192 HH22 ARG A 483 14.079 48.175 39.773 1.00 0.00 H +ATOM 4193 N PRO A 484 4.728 45.148 37.337 1.00 49.44 N +ATOM 4194 CA PRO A 484 3.922 44.405 36.369 1.00 48.53 C +ATOM 4195 C PRO A 484 4.723 44.035 35.107 1.00 50.59 C +ATOM 4196 O PRO A 484 5.793 44.594 34.830 1.00 49.27 O +ATOM 4197 CB PRO A 484 2.722 45.309 36.074 1.00 50.39 C +ATOM 4198 CG PRO A 484 3.250 46.716 36.349 1.00 50.26 C +ATOM 4199 CD PRO A 484 4.230 46.503 37.496 1.00 47.87 C +ATOM 4200 HA PRO A 484 3.560 43.479 36.818 1.00 0.00 H +ATOM 4201 HB2 PRO A 484 1.920 45.075 36.773 1.00 0.00 H +ATOM 4202 HB3 PRO A 484 2.368 45.200 35.051 1.00 0.00 H +ATOM 4203 HG2 PRO A 484 2.451 47.405 36.616 1.00 0.00 H +ATOM 4204 HG3 PRO A 484 3.797 47.079 35.484 1.00 0.00 H +ATOM 4205 HD2 PRO A 484 3.718 46.581 38.454 1.00 0.00 H +ATOM 4206 HD3 PRO A 484 5.033 47.235 37.433 1.00 0.00 H +ATOM 4207 N SER A 485 4.270 43.029 34.363 1.00 50.52 N +ATOM 4208 CA SER A 485 4.738 42.762 32.989 1.00 47.40 C +ATOM 4209 C SER A 485 4.144 43.770 31.997 1.00 43.83 C +ATOM 4210 O SER A 485 3.139 44.419 32.293 1.00 44.80 O +ATOM 4211 CB SER A 485 4.383 41.331 32.570 1.00 47.74 C +ATOM 4212 OG SER A 485 2.988 41.139 32.551 1.00 48.21 O +ATOM 4213 H SER A 485 3.439 42.534 34.685 1.00 0.00 H +ATOM 4214 HA SER A 485 5.821 42.855 32.941 1.00 0.00 H +ATOM 4215 HB2 SER A 485 4.771 41.135 31.572 1.00 0.00 H +ATOM 4216 HB3 SER A 485 4.835 40.620 33.263 1.00 0.00 H +ATOM 4217 HG SER A 485 2.705 40.921 33.475 1.00 0.00 H +ATOM 4218 N PHE A 486 4.736 43.912 30.806 1.00 42.86 N +ATOM 4219 CA PHE A 486 4.115 44.745 29.767 1.00 41.35 C +ATOM 4220 C PHE A 486 2.790 44.165 29.274 1.00 41.79 C +ATOM 4221 O PHE A 486 1.900 44.947 28.950 1.00 44.98 O +ATOM 4222 CB PHE A 486 5.069 45.035 28.605 1.00 37.43 C +ATOM 4223 CG PHE A 486 6.059 46.140 28.898 1.00 41.81 C +ATOM 4224 CD1 PHE A 486 7.439 45.899 28.846 1.00 39.54 C +ATOM 4225 CD2 PHE A 486 5.598 47.437 29.178 1.00 34.69 C +ATOM 4226 CE1 PHE A 486 8.359 46.919 29.142 1.00 42.42 C +ATOM 4227 CE2 PHE A 486 6.509 48.469 29.442 1.00 36.70 C +ATOM 4228 CZ PHE A 486 7.889 48.209 29.434 1.00 35.48 C +ATOM 4229 H PHE A 486 5.474 43.260 30.543 1.00 0.00 H +ATOM 4230 HA PHE A 486 3.853 45.696 30.217 1.00 0.00 H +ATOM 4231 HB2 PHE A 486 5.590 44.122 28.323 1.00 0.00 H +ATOM 4232 HB3 PHE A 486 4.478 45.362 27.750 1.00 0.00 H +ATOM 4233 HD1 PHE A 486 7.785 44.943 28.507 1.00 0.00 H +ATOM 4234 HD2 PHE A 486 4.539 47.647 29.184 1.00 0.00 H +ATOM 4235 HE1 PHE A 486 9.418 46.714 29.103 1.00 0.00 H +ATOM 4236 HE2 PHE A 486 6.141 49.460 29.649 1.00 0.00 H +ATOM 4237 HZ PHE A 486 8.589 49.005 29.631 1.00 0.00 H +ATOM 4238 N ALA A 487 2.616 42.841 29.309 1.00 45.91 N +ATOM 4239 CA ALA A 487 1.319 42.210 29.071 1.00 49.08 C +ATOM 4240 C ALA A 487 0.235 42.734 30.034 1.00 50.42 C +ATOM 4241 O ALA A 487 -0.832 43.155 29.596 1.00 54.72 O +ATOM 4242 CB ALA A 487 1.498 40.691 29.177 1.00 49.37 C +ATOM 4243 H ALA A 487 3.425 42.250 29.480 1.00 0.00 H +ATOM 4244 HA ALA A 487 0.984 42.450 28.060 1.00 0.00 H +ATOM 4245 HB1 ALA A 487 0.546 40.199 28.970 1.00 0.00 H +ATOM 4246 HB2 ALA A 487 2.237 40.357 28.450 1.00 0.00 H +ATOM 4247 HB3 ALA A 487 1.833 40.420 30.179 1.00 0.00 H +ATOM 4248 N GLU A 488 0.517 42.787 31.341 1.00 50.50 N +ATOM 4249 CA GLU A 488 -0.416 43.338 32.341 1.00 51.98 C +ATOM 4250 C GLU A 488 -0.666 44.839 32.141 1.00 50.95 C +ATOM 4251 O GLU A 488 -1.804 45.300 32.233 1.00 48.37 O +ATOM 4252 CB GLU A 488 0.134 43.140 33.760 1.00 54.53 C +ATOM 4253 CG GLU A 488 0.278 41.684 34.214 1.00 64.02 C +ATOM 4254 CD GLU A 488 1.363 41.586 35.289 1.00 67.36 C +ATOM 4255 OE1 GLU A 488 2.346 40.840 35.059 1.00 71.68 O +ATOM 4256 OE2 GLU A 488 1.288 42.337 36.281 1.00 71.28 O +ATOM 4257 H GLU A 488 1.415 42.435 31.654 1.00 0.00 H +ATOM 4258 HA GLU A 488 -1.378 42.834 32.260 1.00 0.00 H +ATOM 4259 HB2 GLU A 488 1.115 43.611 33.801 1.00 0.00 H +ATOM 4260 HB3 GLU A 488 -0.506 43.660 34.475 1.00 0.00 H +ATOM 4261 HG2 GLU A 488 -0.678 41.329 34.607 1.00 0.00 H +ATOM 4262 HG3 GLU A 488 0.538 41.049 33.369 1.00 0.00 H +ATOM 4263 N ILE A 489 0.393 45.605 31.853 1.00 46.98 N +ATOM 4264 CA ILE A 489 0.301 47.050 31.607 1.00 43.71 C +ATOM 4265 C ILE A 489 -0.585 47.333 30.389 1.00 40.95 C +ATOM 4266 O ILE A 489 -1.466 48.188 30.464 1.00 41.38 O +ATOM 4267 CB ILE A 489 1.712 47.654 31.420 1.00 41.58 C +ATOM 4268 CG1 ILE A 489 2.527 47.599 32.729 1.00 36.52 C +ATOM 4269 CG2 ILE A 489 1.663 49.108 30.927 1.00 41.39 C +ATOM 4270 CD1 ILE A 489 4.025 47.851 32.525 1.00 38.62 C +ATOM 4271 H ILE A 489 1.303 45.157 31.814 1.00 0.00 H +ATOM 4272 HA ILE A 489 -0.174 47.523 32.467 1.00 0.00 H +ATOM 4273 HB ILE A 489 2.225 47.067 30.659 1.00 0.00 H +ATOM 4274 HG12 ILE A 489 2.134 48.329 33.439 1.00 0.00 H +ATOM 4275 HG13 ILE A 489 2.416 46.620 33.185 1.00 0.00 H +ATOM 4276 HG21 ILE A 489 2.675 49.460 30.749 1.00 0.00 H +ATOM 4277 HG22 ILE A 489 1.139 49.174 29.976 1.00 0.00 H +ATOM 4278 HG23 ILE A 489 1.166 49.737 31.665 1.00 0.00 H +ATOM 4279 HD11 ILE A 489 4.543 47.645 33.456 1.00 0.00 H +ATOM 4280 HD12 ILE A 489 4.418 47.184 31.763 1.00 0.00 H +ATOM 4281 HD13 ILE A 489 4.211 48.886 32.244 1.00 0.00 H +ATOM 4282 N HIS A 490 -0.353 46.641 29.270 1.00 44.71 N +ATOM 4283 CA HIS A 490 -1.108 46.852 28.038 1.00 48.32 C +ATOM 4284 C HIS A 490 -2.582 46.491 28.219 1.00 48.97 C +ATOM 4285 O HIS A 490 -3.456 47.298 27.911 1.00 49.76 O +ATOM 4286 CB HIS A 490 -0.474 46.060 26.887 1.00 45.31 C +ATOM 4287 CG HIS A 490 -1.154 46.360 25.579 1.00 47.44 C +ATOM 4288 ND1 HIS A 490 -1.255 47.607 25.009 1.00 46.91 N +ATOM 4289 CD2 HIS A 490 -1.879 45.497 24.799 1.00 48.72 C +ATOM 4290 CE1 HIS A 490 -2.033 47.504 23.923 1.00 48.00 C +ATOM 4291 NE2 HIS A 490 -2.393 46.232 23.721 1.00 48.44 N +ATOM 4292 H HIS A 490 0.367 45.925 29.269 1.00 0.00 H +ATOM 4293 HA HIS A 490 -1.069 47.911 27.790 1.00 0.00 H +ATOM 4294 HB2 HIS A 490 0.578 46.329 26.799 1.00 0.00 H +ATOM 4295 HB3 HIS A 490 -0.536 44.990 27.093 1.00 0.00 H +ATOM 4296 HD1 HIS A 490 -0.830 48.457 25.363 1.00 0.00 H +ATOM 4297 HD2 HIS A 490 -2.025 44.440 24.979 1.00 0.00 H +ATOM 4298 HE1 HIS A 490 -2.304 48.323 23.273 1.00 0.00 H +ATOM 4299 N GLN A 491 -2.855 45.334 28.824 1.00 53.03 N +ATOM 4300 CA GLN A 491 -4.213 44.866 29.083 1.00 56.41 C +ATOM 4301 C GLN A 491 -4.997 45.829 30.003 1.00 55.69 C +ATOM 4302 O GLN A 491 -6.202 46.041 29.829 1.00 57.31 O +ATOM 4303 CB GLN A 491 -4.075 43.449 29.659 1.00 61.22 C +ATOM 4304 CG GLN A 491 -5.337 42.597 29.521 1.00 67.59 C +ATOM 4305 CD GLN A 491 -5.002 41.107 29.555 1.00 72.60 C +ATOM 4306 OE1 GLN A 491 -4.202 40.571 28.809 1.00 74.60 O +ATOM 4307 NE2 GLN A 491 -5.612 40.346 30.436 1.00 74.53 N +ATOM 4308 H GLN A 491 -2.088 44.704 29.041 1.00 0.00 H +ATOM 4309 HA GLN A 491 -4.736 44.811 28.124 1.00 0.00 H +ATOM 4310 HB2 GLN A 491 -3.294 42.947 29.090 1.00 0.00 H +ATOM 4311 HB3 GLN A 491 -3.759 43.489 30.702 1.00 0.00 H +ATOM 4312 HG2 GLN A 491 -6.038 42.856 30.314 1.00 0.00 H +ATOM 4313 HG3 GLN A 491 -5.812 42.805 28.562 1.00 0.00 H +ATOM 4314 HE21 GLN A 491 -6.280 40.748 31.065 1.00 0.00 H +ATOM 4315 HE22 GLN A 491 -5.345 39.383 30.423 1.00 0.00 H +ATOM 4316 N ALA A 492 -4.310 46.481 30.953 1.00 55.72 N +ATOM 4317 CA ALA A 492 -4.885 47.559 31.759 1.00 56.83 C +ATOM 4318 C ALA A 492 -5.213 48.809 30.918 1.00 57.34 C +ATOM 4319 O ALA A 492 -6.287 49.389 31.075 1.00 56.86 O +ATOM 4320 CB ALA A 492 -3.925 47.894 32.909 1.00 57.41 C +ATOM 4321 H ALA A 492 -3.333 46.247 31.090 1.00 0.00 H +ATOM 4322 HA ALA A 492 -5.823 47.206 32.192 1.00 0.00 H +ATOM 4323 HB1 ALA A 492 -4.372 48.654 33.550 1.00 0.00 H +ATOM 4324 HB2 ALA A 492 -3.729 46.998 33.501 1.00 0.00 H +ATOM 4325 HB3 ALA A 492 -2.981 48.272 32.521 1.00 0.00 H +ATOM 4326 N PHE A 493 -4.318 49.214 30.012 1.00 55.76 N +ATOM 4327 CA PHE A 493 -4.542 50.345 29.105 1.00 57.89 C +ATOM 4328 C PHE A 493 -5.664 50.120 28.093 1.00 61.72 C +ATOM 4329 O PHE A 493 -6.414 51.058 27.835 1.00 62.32 O +ATOM 4330 CB PHE A 493 -3.244 50.700 28.373 1.00 55.29 C +ATOM 4331 CG PHE A 493 -2.379 51.685 29.121 1.00 50.76 C +ATOM 4332 CD1 PHE A 493 -2.850 52.987 29.368 1.00 45.79 C +ATOM 4333 CD2 PHE A 493 -1.112 51.303 29.582 1.00 49.18 C +ATOM 4334 CE1 PHE A 493 -2.079 53.886 30.124 1.00 45.54 C +ATOM 4335 CE2 PHE A 493 -0.335 52.206 30.321 1.00 49.47 C +ATOM 4336 CZ PHE A 493 -0.825 53.490 30.610 1.00 47.31 C +ATOM 4337 H PHE A 493 -3.455 48.688 29.918 1.00 0.00 H +ATOM 4338 HA PHE A 493 -4.855 51.205 29.691 1.00 0.00 H +ATOM 4339 HB2 PHE A 493 -2.679 49.794 28.153 1.00 0.00 H +ATOM 4340 HB3 PHE A 493 -3.493 51.145 27.419 1.00 0.00 H +ATOM 4341 HD1 PHE A 493 -3.815 53.283 28.983 1.00 0.00 H +ATOM 4342 HD2 PHE A 493 -0.749 50.308 29.382 1.00 0.00 H +ATOM 4343 HE1 PHE A 493 -2.450 54.877 30.338 1.00 0.00 H +ATOM 4344 HE2 PHE A 493 0.619 51.896 30.705 1.00 0.00 H +ATOM 4345 HZ PHE A 493 -0.246 54.172 31.212 1.00 0.00 H +ATOM 4346 N GLU A 494 -5.817 48.913 27.544 1.00 65.64 N +ATOM 4347 CA GLU A 494 -6.957 48.584 26.680 1.00 69.23 C +ATOM 4348 C GLU A 494 -8.272 48.794 27.428 1.00 70.47 C +ATOM 4349 O GLU A 494 -9.135 49.529 26.951 1.00 71.00 O +ATOM 4350 CB GLU A 494 -6.882 47.129 26.208 1.00 69.70 C +ATOM 4351 CG GLU A 494 -5.804 46.879 25.152 1.00 75.75 C +ATOM 4352 CD GLU A 494 -5.947 45.456 24.601 1.00 78.42 C +ATOM 4353 OE1 GLU A 494 -5.807 44.508 25.409 1.00 80.85 O +ATOM 4354 OE2 GLU A 494 -6.280 45.329 23.398 1.00 76.73 O +ATOM 4355 H GLU A 494 -5.120 48.195 27.727 1.00 0.00 H +ATOM 4356 HA GLU A 494 -6.966 49.240 25.810 1.00 0.00 H +ATOM 4357 HB2 GLU A 494 -6.712 46.479 27.065 1.00 0.00 H +ATOM 4358 HB3 GLU A 494 -7.845 46.865 25.770 1.00 0.00 H +ATOM 4359 HG2 GLU A 494 -5.919 47.608 24.348 1.00 0.00 H +ATOM 4360 HG3 GLU A 494 -4.817 47.016 25.595 1.00 0.00 H +ATOM 4361 N THR A 495 -8.373 48.212 28.629 1.00 70.96 N +ATOM 4362 CA THR A 495 -9.533 48.373 29.517 1.00 71.99 C +ATOM 4363 C THR A 495 -9.847 49.856 29.714 1.00 74.44 C +ATOM 4364 O THR A 495 -10.945 50.301 29.394 1.00 75.51 O +ATOM 4365 CB THR A 495 -9.296 47.691 30.876 1.00 70.94 C +ATOM 4366 OG1 THR A 495 -8.935 46.333 30.711 1.00 65.92 O +ATOM 4367 CG2 THR A 495 -10.543 47.729 31.757 1.00 71.01 C +ATOM 4368 H THR A 495 -7.600 47.634 28.931 1.00 0.00 H +ATOM 4369 HA THR A 495 -10.403 47.915 29.048 1.00 0.00 H +ATOM 4370 HB THR A 495 -8.488 48.196 31.403 1.00 0.00 H +ATOM 4371 HG1 THR A 495 -8.046 46.291 30.323 1.00 0.00 H +ATOM 4372 HG21 THR A 495 -10.371 47.155 32.666 1.00 0.00 H +ATOM 4373 HG22 THR A 495 -10.772 48.758 32.034 1.00 0.00 H +ATOM 4374 HG23 THR A 495 -11.395 47.309 31.221 1.00 0.00 H +ATOM 4375 N MET A 496 -8.847 50.645 30.124 1.00 76.85 N +ATOM 4376 CA MET A 496 -9.004 52.085 30.338 1.00 79.61 C +ATOM 4377 C MET A 496 -9.421 52.849 29.077 1.00 81.95 C +ATOM 4378 O MET A 496 -10.345 53.646 29.121 1.00 83.24 O +ATOM 4379 CB MET A 496 -7.696 52.693 30.859 1.00 77.29 C +ATOM 4380 CG MET A 496 -7.418 52.352 32.321 1.00 76.43 C +ATOM 4381 SD MET A 496 -6.050 53.319 33.012 1.00 74.72 S +ATOM 4382 CE MET A 496 -4.638 52.276 32.587 1.00 75.06 C +ATOM 4383 H MET A 496 -7.951 50.222 30.329 1.00 0.00 H +ATOM 4384 HA MET A 496 -9.791 52.239 31.078 1.00 0.00 H +ATOM 4385 HB2 MET A 496 -6.859 52.370 30.240 1.00 0.00 H +ATOM 4386 HB3 MET A 496 -7.768 53.779 30.788 1.00 0.00 H +ATOM 4387 HG2 MET A 496 -8.314 52.576 32.899 1.00 0.00 H +ATOM 4388 HG3 MET A 496 -7.211 51.288 32.423 1.00 0.00 H +ATOM 4389 HE1 MET A 496 -3.727 52.766 32.930 1.00 0.00 H +ATOM 4390 HE2 MET A 496 -4.738 51.299 33.061 1.00 0.00 H +ATOM 4391 HE3 MET A 496 -4.588 52.155 31.509 1.00 0.00 H +ATOM 4392 N PHE A 497 -8.747 52.649 27.942 1.00 84.26 N +ATOM 4393 CA PHE A 497 -9.033 53.422 26.728 1.00 86.46 C +ATOM 4394 C PHE A 497 -10.480 53.242 26.246 1.00 87.59 C +ATOM 4395 O PHE A 497 -11.087 54.194 25.756 1.00 87.20 O +ATOM 4396 CB PHE A 497 -8.021 53.062 25.631 1.00 86.09 C +ATOM 4397 CG PHE A 497 -8.278 53.801 24.332 1.00 86.00 C +ATOM 4398 CD1 PHE A 497 -9.177 53.266 23.390 1.00 86.70 C +ATOM 4399 CD2 PHE A 497 -7.727 55.077 24.119 1.00 85.79 C +ATOM 4400 CE1 PHE A 497 -9.517 53.992 22.236 1.00 86.33 C +ATOM 4401 CE2 PHE A 497 -8.095 55.813 22.980 1.00 86.11 C +ATOM 4402 CZ PHE A 497 -8.970 55.267 22.028 1.00 85.79 C +ATOM 4403 H PHE A 497 -8.008 51.953 27.923 1.00 0.00 H +ATOM 4404 HA PHE A 497 -8.930 54.482 26.952 1.00 0.00 H +ATOM 4405 HB2 PHE A 497 -7.016 53.299 25.985 1.00 0.00 H +ATOM 4406 HB3 PHE A 497 -8.066 51.987 25.443 1.00 0.00 H +ATOM 4407 HD1 PHE A 497 -9.639 52.310 23.577 1.00 0.00 H +ATOM 4408 HD2 PHE A 497 -7.085 55.524 24.865 1.00 0.00 H +ATOM 4409 HE1 PHE A 497 -10.226 53.584 21.532 1.00 0.00 H +ATOM 4410 HE2 PHE A 497 -7.775 56.836 22.874 1.00 0.00 H +ATOM 4411 HZ PHE A 497 -9.265 55.851 21.168 1.00 0.00 H +ATOM 4412 N GLN A 498 -11.042 52.038 26.395 1.00 89.33 N +ATOM 4413 CA GLN A 498 -12.454 51.783 26.094 1.00 90.51 C +ATOM 4414 C GLN A 498 -13.394 52.425 27.132 1.00 90.96 C +ATOM 4415 O GLN A 498 -14.503 52.838 26.791 1.00 90.48 O +ATOM 4416 CB GLN A 498 -12.701 50.268 26.019 1.00 91.08 C +ATOM 4417 CG GLN A 498 -11.848 49.529 24.972 1.00 0.00 C +ATOM 4418 CD GLN A 498 -12.046 50.010 23.540 1.00 0.00 C +ATOM 4419 OE1 GLN A 498 -13.143 50.222 23.054 1.00 0.00 O +ATOM 4420 NE2 GLN A 498 -10.983 50.163 22.780 1.00 0.00 N +ATOM 4421 H GLN A 498 -10.498 51.303 26.835 1.00 0.00 H +ATOM 4422 HA GLN A 498 -12.696 52.226 25.127 1.00 0.00 H +ATOM 4423 HB2 GLN A 498 -12.499 49.829 26.997 1.00 0.00 H +ATOM 4424 HB3 GLN A 498 -13.754 50.099 25.789 1.00 0.00 H +ATOM 4425 HG2 GLN A 498 -10.799 49.631 25.222 1.00 0.00 H +ATOM 4426 HG3 GLN A 498 -12.090 48.468 25.009 1.00 0.00 H +ATOM 4427 HE21 GLN A 498 -10.073 49.953 23.149 1.00 0.00 H +ATOM 4428 HE22 GLN A 498 -11.148 50.480 21.845 1.00 0.00 H +ATOM 4429 N GLU A 499 -12.962 52.531 28.391 1.00 0.00 N +ATOM 4430 CA GLU A 499 -13.647 53.254 29.467 1.00 0.00 C +ATOM 4431 C GLU A 499 -13.559 54.779 29.261 1.00 0.00 C +ATOM 4432 O GLU A 499 -12.866 55.496 29.980 1.00 0.00 O +ATOM 4433 CB GLU A 499 -13.094 52.822 30.845 1.00 0.00 C +ATOM 4434 CG GLU A 499 -13.458 51.378 31.232 1.00 0.00 C +ATOM 4435 CD GLU A 499 -12.773 50.874 32.521 1.00 0.00 C +ATOM 4436 OE1 GLU A 499 -11.898 51.574 33.085 1.00 0.00 O +ATOM 4437 OE2 GLU A 499 -13.144 49.763 32.970 1.00 0.00 O +ATOM 4438 H GLU A 499 -12.040 52.174 28.613 1.00 0.00 H +ATOM 4439 HA GLU A 499 -14.704 52.990 29.445 1.00 0.00 H +ATOM 4440 HB2 GLU A 499 -12.014 52.929 30.847 1.00 0.00 H +ATOM 4441 HB3 GLU A 499 -13.499 53.482 31.613 1.00 0.00 H +ATOM 4442 HG2 GLU A 499 -14.540 51.328 31.365 1.00 0.00 H +ATOM 4443 HG3 GLU A 499 -13.213 50.703 30.414 1.00 0.00 H +ATOM 4444 N SER A 500 -14.340 55.321 28.316 1.00 0.00 N +ATOM 4445 CA SER A 500 -14.474 56.778 28.133 1.00 0.00 C +ATOM 4446 C SER A 500 -15.041 57.490 29.369 1.00 0.00 C +ATOM 4447 O SER A 500 -14.990 58.712 29.441 1.00 0.00 O +ATOM 4448 CB SER A 500 -15.338 57.104 26.911 1.00 0.00 C +ATOM 4449 OG SER A 500 -16.711 56.866 27.162 1.00 0.00 O +ATOM 4450 H SER A 500 -14.824 54.694 27.681 1.00 0.00 H +ATOM 4451 HA SER A 500 -13.478 57.181 27.955 1.00 0.00 H +ATOM 4452 HB2 SER A 500 -15.209 58.155 26.647 1.00 0.00 H +ATOM 4453 HB3 SER A 500 -15.015 56.493 26.067 1.00 0.00 H +ATOM 4454 HG SER A 500 -17.049 57.578 27.721 1.00 0.00 H +ATOM 4455 N SER A 501 -15.559 56.746 30.355 1.00 0.00 N +ATOM 4456 CA SER A 501 -15.900 57.254 31.689 1.00 0.00 C +ATOM 4457 C SER A 501 -14.680 57.761 32.467 1.00 0.00 C +ATOM 4458 O SER A 501 -14.851 58.391 33.500 1.00 0.00 O +ATOM 4459 CB SER A 501 -16.565 56.136 32.496 1.00 0.00 C +ATOM 4460 OG SER A 501 -15.710 55.010 32.621 1.00 0.00 O +ATOM 4461 H SER A 501 -15.547 55.742 30.247 1.00 0.00 H +ATOM 4462 HA SER A 501 -16.604 58.086 31.592 1.00 0.00 H +ATOM 4463 HB2 SER A 501 -16.827 56.504 33.489 1.00 0.00 H +ATOM 4464 HB3 SER A 501 -17.480 55.832 31.986 1.00 0.00 H +ATOM 4465 HG SER A 501 -14.965 55.232 33.191 1.00 0.00 H +ATOM 4466 N ILE A 502 -13.460 57.463 32.004 1.00 0.00 N +ATOM 4467 CA ILE A 502 -12.206 58.074 32.461 1.00 0.00 C +ATOM 4468 C ILE A 502 -12.026 59.474 31.856 1.00 0.00 C +ATOM 4469 O ILE A 502 -11.217 60.236 32.353 1.00 0.00 O +ATOM 4470 CB ILE A 502 -11.009 57.146 32.119 1.00 0.00 C +ATOM 4471 CG1 ILE A 502 -11.175 55.784 32.835 1.00 0.00 C +ATOM 4472 CG2 ILE A 502 -9.632 57.756 32.465 1.00 0.00 C +ATOM 4473 CD1 ILE A 502 -10.122 54.747 32.436 1.00 0.00 C +ATOM 4474 H ILE A 502 -13.393 56.824 31.219 1.00 0.00 H +ATOM 4475 HA ILE A 502 -12.250 58.205 33.543 1.00 0.00 H +ATOM 4476 HB ILE A 502 -11.018 56.971 31.042 1.00 0.00 H +ATOM 4477 HG12 ILE A 502 -11.141 55.929 33.916 1.00 0.00 H +ATOM 4478 HG13 ILE A 502 -12.145 55.353 32.585 1.00 0.00 H +ATOM 4479 HG21 ILE A 502 -8.830 57.054 32.247 1.00 0.00 H +ATOM 4480 HG22 ILE A 502 -9.444 58.631 31.844 1.00 0.00 H +ATOM 4481 HG23 ILE A 502 -9.605 58.039 33.518 1.00 0.00 H +ATOM 4482 HD11 ILE A 502 -10.451 53.763 32.768 1.00 0.00 H +ATOM 4483 HD12 ILE A 502 -10.001 54.747 31.355 1.00 0.00 H +ATOM 4484 HD13 ILE A 502 -9.166 54.965 32.914 1.00 0.00 H +ATOM 4485 N SER A 503 -12.738 59.864 30.799 1.00 0.00 N +ATOM 4486 CA SER A 503 -12.776 61.267 30.358 1.00 0.00 C +ATOM 4487 C SER A 503 -13.640 62.104 31.309 1.00 0.00 C +ATOM 4488 O SER A 503 -13.248 63.195 31.721 1.00 0.00 O +ATOM 4489 CB SER A 503 -13.310 61.376 28.929 1.00 0.00 C +ATOM 4490 OG SER A 503 -12.581 60.539 28.040 1.00 0.00 O +ATOM 4491 H SER A 503 -13.383 59.220 30.367 1.00 0.00 H +ATOM 4492 HA SER A 503 -11.770 61.682 30.370 1.00 0.00 H +ATOM 4493 HB2 SER A 503 -14.362 61.093 28.913 1.00 0.00 H +ATOM 4494 HB3 SER A 503 -13.231 62.413 28.597 1.00 0.00 H +ATOM 4495 HG SER A 503 -13.185 60.292 27.336 1.00 0.00 H +ATOM 4496 N ASP A 504 -14.784 61.550 31.718 1.00 0.00 N +ATOM 4497 CA ASP A 504 -15.629 62.101 32.777 1.00 0.00 C +ATOM 4498 C ASP A 504 -14.934 62.034 34.144 1.00 0.00 C +ATOM 4499 O ASP A 504 -14.057 61.205 34.370 1.00 0.00 O +ATOM 4500 CB ASP A 504 -16.962 61.346 32.842 1.00 0.00 C +ATOM 4501 CG ASP A 504 -17.774 61.385 31.545 1.00 0.00 C +ATOM 4502 OD1 ASP A 504 -17.717 62.417 30.845 1.00 0.00 O +ATOM 4503 OD2 ASP A 504 -18.499 60.393 31.300 1.00 0.00 O +ATOM 4504 H ASP A 504 -15.038 60.650 31.342 1.00 0.00 H +ATOM 4505 HA ASP A 504 -15.838 63.146 32.537 1.00 0.00 H +ATOM 4506 HB2 ASP A 504 -16.765 60.307 33.109 1.00 0.00 H +ATOM 4507 HB3 ASP A 504 -17.569 61.784 33.635 1.00 0.00 H +ATOM 4508 N GLU A 505 -15.333 62.908 35.078 1.00 0.00 N +ATOM 4509 CA GLU A 505 -14.702 63.108 36.400 1.00 0.00 C +ATOM 4510 C GLU A 505 -13.243 63.597 36.328 1.00 0.00 C +ATOM 4511 O GLU A 505 -12.900 64.553 37.016 1.00 0.00 O +ATOM 4512 CB GLU A 505 -14.814 61.858 37.301 1.00 0.00 C +ATOM 4513 CG GLU A 505 -16.234 61.296 37.504 1.00 0.00 C +ATOM 4514 CD GLU A 505 -17.181 62.239 38.257 1.00 0.00 C +ATOM 4515 OE1 GLU A 505 -16.732 63.065 39.088 1.00 0.00 O +ATOM 4516 OE2 GLU A 505 -18.403 62.255 37.998 1.00 0.00 O +ATOM 4517 H GLU A 505 -16.080 63.526 34.806 1.00 0.00 H +ATOM 4518 HA GLU A 505 -15.252 63.896 36.909 1.00 0.00 H +ATOM 4519 HB2 GLU A 505 -14.192 61.062 36.896 1.00 0.00 H +ATOM 4520 HB3 GLU A 505 -14.401 62.104 38.280 1.00 0.00 H +ATOM 4521 HG2 GLU A 505 -16.665 61.040 36.535 1.00 0.00 H +ATOM 4522 HG3 GLU A 505 -16.154 60.371 38.078 1.00 0.00 H +ATOM 4523 N VAL A 506 -12.403 63.035 35.458 1.00 0.00 N +ATOM 4524 CA VAL A 506 -11.057 63.516 35.126 1.00 0.00 C +ATOM 4525 C VAL A 506 -11.099 64.946 34.628 1.00 0.00 C +ATOM 4526 O VAL A 506 -10.274 65.744 35.053 1.00 0.00 O +ATOM 4527 CB VAL A 506 -10.414 62.603 34.077 1.00 0.00 C +ATOM 4528 CG1 VAL A 506 -9.135 63.150 33.428 1.00 0.00 C +ATOM 4529 CG2 VAL A 506 -10.066 61.283 34.770 1.00 0.00 C +ATOM 4530 H VAL A 506 -12.756 62.240 34.928 1.00 0.00 H +ATOM 4531 HA VAL A 506 -10.441 63.499 36.024 1.00 0.00 H +ATOM 4532 HB VAL A 506 -11.142 62.435 33.291 1.00 0.00 H +ATOM 4533 HG11 VAL A 506 -8.722 62.393 32.759 1.00 0.00 H +ATOM 4534 HG12 VAL A 506 -9.374 64.032 32.834 1.00 0.00 H +ATOM 4535 HG13 VAL A 506 -8.400 63.403 34.197 1.00 0.00 H +ATOM 4536 HG21 VAL A 506 -9.566 60.628 34.069 1.00 0.00 H +ATOM 4537 HG22 VAL A 506 -9.417 61.454 35.623 1.00 0.00 H +ATOM 4538 HG23 VAL A 506 -10.966 60.780 35.112 1.00 0.00 H +ATOM 4539 N GLU A 507 -12.100 65.330 33.834 1.00 0.00 N +ATOM 4540 CA GLU A 507 -12.361 66.743 33.531 1.00 0.00 C +ATOM 4541 C GLU A 507 -12.602 67.593 34.786 1.00 0.00 C +ATOM 4542 O GLU A 507 -12.120 68.716 34.867 1.00 0.00 O +ATOM 4543 CB GLU A 507 -13.567 66.868 32.602 1.00 0.00 C +ATOM 4544 CG GLU A 507 -13.200 66.544 31.148 1.00 0.00 C +ATOM 4545 CD GLU A 507 -14.413 66.617 30.209 1.00 0.00 C +ATOM 4546 OE1 GLU A 507 -15.488 67.077 30.667 1.00 0.00 O +ATOM 4547 OE2 GLU A 507 -14.232 66.268 29.021 1.00 0.00 O +ATOM 4548 H GLU A 507 -12.676 64.618 33.387 1.00 0.00 H +ATOM 4549 HA GLU A 507 -11.504 67.170 33.019 1.00 0.00 H +ATOM 4550 HB2 GLU A 507 -14.360 66.201 32.948 1.00 0.00 H +ATOM 4551 HB3 GLU A 507 -13.933 67.895 32.645 1.00 0.00 H +ATOM 4552 HG2 GLU A 507 -12.448 67.266 30.818 1.00 0.00 H +ATOM 4553 HG3 GLU A 507 -12.745 65.557 31.092 1.00 0.00 H +ATOM 4554 N LYS A 508 -13.267 67.073 35.824 1.00 0.00 N +ATOM 4555 CA LYS A 508 -13.421 67.788 37.106 1.00 0.00 C +ATOM 4556 C LYS A 508 -12.097 67.869 37.864 1.00 0.00 C +ATOM 4557 O LYS A 508 -11.883 68.805 38.632 1.00 0.00 O +ATOM 4558 CB LYS A 508 -14.480 67.129 38.002 1.00 0.00 C +ATOM 4559 CG LYS A 508 -15.836 66.914 37.314 1.00 0.00 C +ATOM 4560 CD LYS A 508 -16.787 66.236 38.302 1.00 0.00 C +ATOM 4561 CE LYS A 508 -18.070 65.765 37.611 1.00 0.00 C +ATOM 4562 NZ LYS A 508 -18.800 64.815 38.477 1.00 0.00 N +ATOM 4563 H LYS A 508 -13.526 66.095 35.775 1.00 0.00 H +ATOM 4564 HA LYS A 508 -13.727 68.813 36.893 1.00 0.00 H +ATOM 4565 HB2 LYS A 508 -14.104 66.175 38.367 1.00 0.00 H +ATOM 4566 HB3 LYS A 508 -14.630 67.767 38.874 1.00 0.00 H +ATOM 4567 HG2 LYS A 508 -16.248 67.874 36.998 1.00 0.00 H +ATOM 4568 HG3 LYS A 508 -15.709 66.270 36.442 1.00 0.00 H +ATOM 4569 HD2 LYS A 508 -16.266 65.381 38.730 1.00 0.00 H +ATOM 4570 HD3 LYS A 508 -17.035 66.926 39.110 1.00 0.00 H +ATOM 4571 HE2 LYS A 508 -18.693 66.625 37.351 1.00 0.00 H +ATOM 4572 HE3 LYS A 508 -17.790 65.248 36.686 1.00 0.00 H +ATOM 4573 HZ1 LYS A 508 -19.450 64.238 37.954 1.00 0.00 H +ATOM 4574 HZ2 LYS A 508 -18.140 64.082 38.779 1.00 0.00 H +ATOM 4575 HZ3 LYS A 508 -19.204 65.222 39.299 1.00 0.00 H +ATOM 4576 N GLU A 509 -11.200 66.907 37.662 1.00 0.00 N +ATOM 4577 CA GLU A 509 -9.823 66.955 38.157 1.00 0.00 C +ATOM 4578 C GLU A 509 -8.926 67.897 37.348 1.00 0.00 C +ATOM 4579 O GLU A 509 -8.018 68.500 37.917 1.00 0.00 O +ATOM 4580 CB GLU A 509 -9.205 65.557 38.212 1.00 0.00 C +ATOM 4581 CG GLU A 509 -10.088 64.552 38.964 1.00 0.00 C +ATOM 4582 CD GLU A 509 -9.255 63.421 39.553 1.00 0.00 C +ATOM 4583 OE1 GLU A 509 -8.254 63.029 38.917 1.00 0.00 O +ATOM 4584 OE2 GLU A 509 -9.525 63.141 40.743 1.00 0.00 O +ATOM 4585 H GLU A 509 -11.474 66.126 37.072 1.00 0.00 H +ATOM 4586 HA GLU A 509 -9.845 67.350 39.163 1.00 0.00 H +ATOM 4587 HB2 GLU A 509 -9.004 65.184 37.209 1.00 0.00 H +ATOM 4588 HB3 GLU A 509 -8.253 65.657 38.736 1.00 0.00 H +ATOM 4589 HG2 GLU A 509 -10.601 65.080 39.774 1.00 0.00 H +ATOM 4590 HG3 GLU A 509 -10.836 64.141 38.293 1.00 0.00 H +ATOM 4591 N LEU A 510 -9.215 68.074 36.060 1.00 0.00 N +ATOM 4592 CA LEU A 510 -8.656 69.101 35.185 1.00 0.00 C +ATOM 4593 C LEU A 510 -9.267 70.480 35.496 1.00 0.00 C +ATOM 4594 O LEU A 510 -8.577 71.482 35.396 1.00 0.00 O +ATOM 4595 CB LEU A 510 -8.880 68.684 33.716 1.00 0.00 C +ATOM 4596 CG LEU A 510 -8.109 67.421 33.274 1.00 0.00 C +ATOM 4597 CD1 LEU A 510 -8.652 66.853 31.962 1.00 0.00 C +ATOM 4598 CD2 LEU A 510 -6.640 67.758 33.031 1.00 0.00 C +ATOM 4599 H LEU A 510 -9.916 67.459 35.655 1.00 0.00 H +ATOM 4600 HA LEU A 510 -7.586 69.186 35.374 1.00 0.00 H +ATOM 4601 HB2 LEU A 510 -9.942 68.521 33.565 1.00 0.00 H +ATOM 4602 HB3 LEU A 510 -8.600 69.515 33.067 1.00 0.00 H +ATOM 4603 HG LEU A 510 -8.158 66.651 34.038 1.00 0.00 H +ATOM 4604 HD11 LEU A 510 -8.046 66.005 31.646 1.00 0.00 H +ATOM 4605 HD12 LEU A 510 -9.668 66.495 32.108 1.00 0.00 H +ATOM 4606 HD13 LEU A 510 -8.655 67.618 31.186 1.00 0.00 H +ATOM 4607 HD21 LEU A 510 -6.106 66.851 32.748 1.00 0.00 H +ATOM 4608 HD22 LEU A 510 -6.555 68.480 32.219 1.00 0.00 H +ATOM 4609 HD23 LEU A 510 -6.205 68.184 33.930 1.00 0.00 H +ATOM 4610 N GLY A 511 -10.487 70.558 36.026 1.00 0.00 N +ATOM 4611 CA GLY A 511 -11.092 71.803 36.512 1.00 0.00 C +ATOM 4612 C GLY A 511 -10.429 72.360 37.779 1.00 0.00 C +ATOM 4613 O GLY A 511 -10.654 73.511 38.152 1.00 0.00 O +ATOM 4614 H GLY A 511 -11.089 69.750 35.916 1.00 0.00 H +ATOM 4615 HA2 GLY A 511 -11.032 72.564 35.734 1.00 0.00 H +ATOM 4616 HA3 GLY A 511 -12.143 71.616 36.728 1.00 0.00 H +ATOM 4617 N LYS A 512 -9.570 71.575 38.450 1.00 0.00 N +ATOM 4618 CA LYS A 512 -8.812 72.000 39.645 1.00 0.00 C +ATOM 4619 C LYS A 512 -7.717 73.027 39.316 1.00 0.00 C +ATOM 4620 O LYS A 512 -7.288 73.755 40.206 1.00 0.00 O +ATOM 4621 CB LYS A 512 -8.211 70.774 40.360 1.00 0.00 C +ATOM 4622 CG LYS A 512 -9.276 69.781 40.866 1.00 0.00 C +ATOM 4623 CD LYS A 512 -8.673 68.479 41.429 1.00 0.00 C +ATOM 4624 CE LYS A 512 -9.795 67.496 41.828 1.00 0.00 C +ATOM 4625 NZ LYS A 512 -9.307 66.099 42.045 1.00 0.00 N +ATOM 4626 H LYS A 512 -9.436 70.636 38.096 1.00 0.00 H +ATOM 4627 HA LYS A 512 -9.496 72.505 40.329 1.00 0.00 H +ATOM 4628 HB2 LYS A 512 -7.526 70.273 39.679 1.00 0.00 H +ATOM 4629 HB3 LYS A 512 -7.629 71.121 41.215 1.00 0.00 H +ATOM 4630 HG2 LYS A 512 -9.876 70.269 41.634 1.00 0.00 H +ATOM 4631 HG3 LYS A 512 -9.931 69.522 40.041 1.00 0.00 H +ATOM 4632 HD2 LYS A 512 -8.049 68.031 40.653 1.00 0.00 H +ATOM 4633 HD3 LYS A 512 -8.050 68.711 42.294 1.00 0.00 H +ATOM 4634 HE2 LYS A 512 -10.286 67.876 42.730 1.00 0.00 H +ATOM 4635 HE3 LYS A 512 -10.544 67.493 41.027 1.00 0.00 H +ATOM 4636 HZ1 LYS A 512 -10.076 65.457 42.220 1.00 0.00 H +ATOM 4637 HZ2 LYS A 512 -8.881 65.710 41.208 1.00 0.00 H +ATOM 4638 HZ3 LYS A 512 -8.650 66.028 42.807 1.00 0.00 H +ATOM 4639 N ARG A 513 -7.299 73.113 38.047 1.00 0.00 N +ATOM 4640 CA ARG A 513 -6.311 74.077 37.516 1.00 0.00 C +ATOM 4641 C ARG A 513 -6.935 75.276 36.801 1.00 0.00 C +ATOM 4642 O ARG A 513 -6.223 76.058 36.180 1.00 0.00 O +ATOM 4643 CB ARG A 513 -5.290 73.332 36.640 1.00 0.00 C +ATOM 4644 CG ARG A 513 -5.905 72.472 35.542 1.00 0.00 C +ATOM 4645 CD ARG A 513 -4.990 71.772 34.543 1.00 0.00 C +ATOM 4646 NE ARG A 513 -4.139 72.707 33.799 1.00 0.00 N +ATOM 4647 CZ ARG A 513 -2.913 72.450 33.390 1.00 0.00 C +ATOM 4648 NH1 ARG A 513 -2.148 73.420 32.979 1.00 0.00 N +ATOM 4649 NH2 ARG A 513 -2.413 71.245 33.383 1.00 0.00 N +ATOM 4650 H ARG A 513 -7.721 72.472 37.388 1.00 0.00 H +ATOM 4651 HA ARG A 513 -5.748 74.500 38.349 1.00 0.00 H +ATOM 4652 HB2 ARG A 513 -4.565 74.025 36.220 1.00 0.00 H +ATOM 4653 HB3 ARG A 513 -4.782 72.656 37.298 1.00 0.00 H +ATOM 4654 HG2 ARG A 513 -6.394 71.660 36.062 1.00 0.00 H +ATOM 4655 HG3 ARG A 513 -6.632 73.066 35.005 1.00 0.00 H +ATOM 4656 HD2 ARG A 513 -4.389 71.062 35.102 1.00 0.00 H +ATOM 4657 HD3 ARG A 513 -5.611 71.215 33.839 1.00 0.00 H +ATOM 4658 HE ARG A 513 -4.493 73.650 33.727 1.00 0.00 H +ATOM 4659 HH11 ARG A 513 -2.484 74.355 33.120 1.00 0.00 H +ATOM 4660 HH12 ARG A 513 -1.177 73.233 32.842 1.00 0.00 H +ATOM 4661 HH21 ARG A 513 -2.980 70.568 33.866 1.00 0.00 H +ATOM 4662 HH22 ARG A 513 -1.432 71.158 33.556 1.00 0.00 H +ATOM 4663 N GLY A 514 -8.262 75.400 36.864 1.00 0.00 N +ATOM 4664 CA GLY A 514 -9.040 76.405 36.135 1.00 0.00 C +ATOM 4665 C GLY A 514 -9.197 76.126 34.636 1.00 0.00 C +ATOM 4666 O GLY A 514 -9.789 76.962 33.955 1.00 0.00 O +ATOM 4667 H GLY A 514 -8.778 74.710 37.391 1.00 0.00 H +ATOM 4668 HA2 GLY A 514 -10.042 76.439 36.560 1.00 0.00 H +ATOM 4669 HA3 GLY A 514 -8.569 77.382 36.251 1.00 0.00 H +ATOM 4670 N THR A 515 -8.652 75.002 34.145 1.00 0.00 N +ATOM 4671 CA THR A 515 -8.888 74.477 32.789 1.00 0.00 C +ATOM 4672 C THR A 515 -10.356 74.114 32.606 1.00 0.00 C +ATOM 4673 O THR A 515 -10.900 73.483 33.535 1.00 0.00 O +ATOM 4674 CB THR A 515 -8.020 73.242 32.522 1.00 0.00 C +ATOM 4675 OG1 THR A 515 -6.656 73.604 32.448 1.00 0.00 O +ATOM 4676 CG2 THR A 515 -8.327 72.501 31.221 1.00 0.00 C +ATOM 4677 OXT THR A 515 -10.880 74.429 31.518 1.00 1.00 O +ATOM 4678 H THR A 515 -8.251 74.349 34.795 1.00 0.00 H +ATOM 4679 HA THR A 515 -8.663 75.236 32.043 1.00 0.00 H +ATOM 4680 HB THR A 515 -8.143 72.531 33.329 1.00 0.00 H +ATOM 4681 HG1 THR A 515 -6.247 72.893 31.955 1.00 0.00 H +ATOM 4682 HG21 THR A 515 -7.608 71.698 31.057 1.00 0.00 H +ATOM 4683 HG22 THR A 515 -9.322 72.057 31.275 1.00 0.00 H +ATOM 4684 HG23 THR A 515 -8.309 73.202 30.387 1.00 0.00 H +TER 4685 THR A 515 +END diff --git a/unidock_tools/tests/inputs/1iep_protein.pdbqt b/unidock_tools/tests/inputs/1iep_protein.pdbqt new file mode 100644 index 00000000..afa7054d --- /dev/null +++ b/unidock_tools/tests/inputs/1iep_protein.pdbqt @@ -0,0 +1,4685 @@ +REMARK Name = +ATOM 1 N GLY A 223 14.688 46.714 -3.990 0.00 0.00 -0.350 N +ATOM 2 CA GLY A 223 14.986 45.533 -4.830 0.00 0.00 0.154 C +ATOM 3 C GLY A 223 16.117 44.795 -4.164 0.00 0.00 0.275 C +ATOM 4 O GLY A 223 16.817 45.456 -3.419 0.00 0.00 -0.268 OA +ATOM 5 H GLY A 223 13.902 47.235 -4.345 0.00 0.00 0.344 HD +ATOM 6 H2 GLY A 223 14.500 46.406 -3.044 0.00 0.00 0.344 HD +ATOM 7 HA2 GLY A 223 14.119 44.877 -4.888 0.00 0.00 0.103 H +ATOM 8 HA3 GLY A 223 15.312 45.838 -5.823 0.00 0.00 0.103 H +ATOM 9 H3 GLY A 223 15.514 47.300 -3.942 0.00 0.00 0.344 HD +ATOM 10 N ALA A 224 16.251 43.489 -4.371 0.00 0.00 -0.340 N +ATOM 11 CA ALA A 224 17.210 42.662 -3.639 0.00 0.00 0.105 C +ATOM 12 C ALA A 224 18.374 42.176 -4.520 0.00 0.00 0.242 C +ATOM 13 O ALA A 224 18.333 42.332 -5.742 0.00 0.00 -0.273 OA +ATOM 14 CB ALA A 224 16.432 41.506 -3.008 0.00 0.00 -0.036 C +ATOM 15 H ALA A 224 15.718 43.015 -5.081 0.00 0.00 0.164 HD +ATOM 16 HA ALA A 224 17.652 43.238 -2.826 0.00 0.00 0.063 H +ATOM 17 HB1 ALA A 224 17.089 40.958 -2.333 0.00 0.00 0.026 H +ATOM 18 HB2 ALA A 224 15.598 41.889 -2.421 0.00 0.00 0.026 H +ATOM 19 HB3 ALA A 224 16.062 40.836 -3.784 0.00 0.00 0.026 H +ATOM 20 N MET A 225 19.383 41.582 -3.877 0.00 0.00 -0.342 N +ATOM 21 CA MET A 225 20.525 40.910 -4.513 0.00 0.00 0.109 C +ATOM 22 C MET A 225 20.101 39.623 -5.258 0.00 0.00 0.243 C +ATOM 23 O MET A 225 18.920 39.391 -5.504 0.00 0.00 -0.273 OA +ATOM 24 CB MET A 225 21.580 40.614 -3.426 0.00 0.00 -0.015 C +ATOM 25 CG MET A 225 22.130 41.876 -2.752 0.00 0.00 -0.005 C +ATOM 26 SD MET A 225 22.967 43.046 -3.856 0.00 0.00 -0.165 SA +ATOM 27 CE MET A 225 24.425 42.104 -4.379 0.00 0.00 -0.018 C +ATOM 28 H MET A 225 19.323 41.540 -2.870 0.00 0.00 0.164 HD +ATOM 29 HA MET A 225 20.963 41.583 -5.251 0.00 0.00 0.063 H +ATOM 30 HB2 MET A 225 21.132 39.975 -2.663 0.00 0.00 0.030 H +ATOM 31 HB3 MET A 225 22.423 40.076 -3.857 0.00 0.00 0.030 H +ATOM 32 HG2 MET A 225 21.310 42.402 -2.263 0.00 0.00 0.038 H +ATOM 33 HG3 MET A 225 22.833 41.575 -1.976 0.00 0.00 0.038 H +ATOM 34 HE1 MET A 225 25.061 42.746 -4.991 0.00 0.00 0.034 H +ATOM 35 HE2 MET A 225 24.984 41.777 -3.503 0.00 0.00 0.034 H +ATOM 36 HE3 MET A 225 24.122 41.241 -4.971 0.00 0.00 0.034 H +ATOM 37 N ASP A 226 21.057 38.763 -5.618 0.00 0.00 -0.342 N +ATOM 38 CA ASP A 226 20.809 37.505 -6.331 0.00 0.00 0.118 C +ATOM 39 C ASP A 226 20.077 36.456 -5.460 0.00 0.00 0.246 C +ATOM 40 O ASP A 226 20.667 35.972 -4.492 0.00 0.00 -0.272 OA +ATOM 41 CB ASP A 226 22.149 36.987 -6.864 0.00 0.00 0.075 C +ATOM 42 CG ASP A 226 22.027 35.758 -7.771 0.00 0.00 0.305 C +ATOM 43 OD1 ASP A 226 21.172 34.877 -7.501 0.00 0.00 -0.252 OA +ATOM 44 OD2 ASP A 226 22.797 35.716 -8.747 0.00 0.00 -0.481 OA +ATOM 45 H ASP A 226 22.017 38.994 -5.428 0.00 0.00 0.164 HD +ATOM 46 HA ASP A 226 20.209 37.734 -7.205 0.00 0.00 0.064 H +ATOM 47 HB2 ASP A 226 22.621 37.792 -7.432 0.00 0.00 0.041 H +ATOM 48 HB3 ASP A 226 22.799 36.758 -6.025 0.00 0.00 0.041 H +ATOM 49 N PRO A 227 18.828 36.061 -5.792 0.00 0.00 -0.329 N +ATOM 50 CA PRO A 227 18.040 35.109 -4.998 0.00 0.00 0.111 C +ATOM 51 C PRO A 227 18.637 33.701 -4.884 0.00 0.00 0.243 C +ATOM 52 O PRO A 227 18.282 32.964 -3.966 0.00 0.00 -0.273 OA +ATOM 53 CB PRO A 227 16.669 35.049 -5.683 0.00 0.00 -0.022 C +ATOM 54 CG PRO A 227 16.572 36.377 -6.424 0.00 0.00 -0.033 C +ATOM 55 CD PRO A 227 18.009 36.594 -6.871 0.00 0.00 0.021 C +ATOM 56 HA PRO A 227 17.916 35.508 -3.994 0.00 0.00 0.063 H +ATOM 57 HB2 PRO A 227 15.864 34.940 -4.955 0.00 0.00 0.029 H +ATOM 58 HB3 PRO A 227 16.641 34.232 -6.406 0.00 0.00 0.029 H +ATOM 59 HG2 PRO A 227 16.278 37.169 -5.734 0.00 0.00 0.029 H +ATOM 60 HG3 PRO A 227 15.889 36.325 -7.272 0.00 0.00 0.029 H +ATOM 61 HD2 PRO A 227 18.168 37.656 -7.041 0.00 0.00 0.049 H +ATOM 62 HD3 PRO A 227 18.208 36.035 -7.787 0.00 0.00 0.049 H +ATOM 63 N SER A 228 19.496 33.310 -5.829 0.00 0.00 -0.340 N +ATOM 64 CA SER A 228 20.190 32.018 -5.832 0.00 0.00 0.131 C +ATOM 65 C SER A 228 21.522 32.063 -5.076 0.00 0.00 0.245 C +ATOM 66 O SER A 228 22.101 31.015 -4.784 0.00 0.00 -0.273 OA +ATOM 67 CB SER A 228 20.399 31.564 -7.281 0.00 0.00 0.072 C +ATOM 68 OG SER A 228 21.380 32.315 -7.971 0.00 0.00 -0.394 OA +ATOM 69 H SER A 228 19.814 34.003 -6.506 0.00 0.00 0.164 HD +ATOM 70 HA SER A 228 19.563 31.278 -5.334 0.00 0.00 0.066 H +ATOM 71 HB2 SER A 228 20.712 30.518 -7.275 0.00 0.00 0.059 H +ATOM 72 HB3 SER A 228 19.454 31.645 -7.820 0.00 0.00 0.059 H +ATOM 73 HG SER A 228 21.255 33.290 -7.851 0.00 0.00 0.210 HD +ATOM 74 N SER A 229 22.010 33.265 -4.745 0.00 0.00 -0.340 N +ATOM 75 CA SER A 229 23.268 33.454 -4.026 0.00 0.00 0.131 C +ATOM 76 C SER A 229 23.195 32.889 -2.603 0.00 0.00 0.248 C +ATOM 77 O SER A 229 22.218 33.141 -1.892 0.00 0.00 -0.272 OA +ATOM 78 CB SER A 229 23.658 34.931 -3.975 0.00 0.00 0.072 C +ATOM 79 OG SER A 229 24.835 35.135 -3.206 0.00 0.00 -0.394 OA +ATOM 80 H SER A 229 21.457 34.083 -4.973 0.00 0.00 0.164 HD +ATOM 81 HA SER A 229 24.034 32.942 -4.600 0.00 0.00 0.066 H +ATOM 82 HB2 SER A 229 23.840 35.267 -4.994 0.00 0.00 0.059 H +ATOM 83 HB3 SER A 229 22.849 35.514 -3.533 0.00 0.00 0.059 H +ATOM 84 HG SER A 229 25.215 35.970 -3.495 0.00 0.00 0.210 HD +ATOM 85 N PRO A 230 24.257 32.214 -2.119 0.00 0.00 -0.329 N +ATOM 86 CA PRO A 230 24.338 31.745 -0.734 0.00 0.00 0.111 C +ATOM 87 C PRO A 230 24.202 32.861 0.312 0.00 0.00 0.243 C +ATOM 88 O PRO A 230 23.795 32.598 1.440 0.00 0.00 -0.273 OA +ATOM 89 CB PRO A 230 25.708 31.068 -0.620 0.00 0.00 -0.022 C +ATOM 90 CG PRO A 230 26.022 30.636 -2.049 0.00 0.00 -0.033 C +ATOM 91 CD PRO A 230 25.419 31.766 -2.873 0.00 0.00 0.021 C +ATOM 92 HA PRO A 230 23.551 31.010 -0.565 0.00 0.00 0.063 H +ATOM 93 HB2 PRO A 230 25.677 30.217 0.061 0.00 0.00 0.029 H +ATOM 94 HB3 PRO A 230 26.460 31.787 -0.291 0.00 0.00 0.029 H +ATOM 95 HG2 PRO A 230 25.507 29.701 -2.273 0.00 0.00 0.029 H +ATOM 96 HG3 PRO A 230 27.094 30.537 -2.217 0.00 0.00 0.029 H +ATOM 97 HD2 PRO A 230 25.142 31.382 -3.854 0.00 0.00 0.049 H +ATOM 98 HD3 PRO A 230 26.134 32.583 -2.966 0.00 0.00 0.049 H +ATOM 99 N ASN A 231 24.530 34.103 -0.064 0.00 0.00 -0.342 N +ATOM 100 CA ASN A 231 24.487 35.276 0.811 0.00 0.00 0.116 C +ATOM 101 C ASN A 231 23.289 36.195 0.511 0.00 0.00 0.243 C +ATOM 102 O ASN A 231 23.397 37.415 0.685 0.00 0.00 -0.273 OA +ATOM 103 CB ASN A 231 25.834 36.021 0.739 0.00 0.00 0.056 C +ATOM 104 CG ASN A 231 27.030 35.184 1.148 0.00 0.00 0.220 C +ATOM 105 OD1 ASN A 231 26.953 34.223 1.887 0.00 0.00 -0.275 OA +ATOM 106 ND2 ASN A 231 28.206 35.541 0.687 0.00 0.00 -0.370 N +ATOM 107 H ASN A 231 24.782 34.243 -1.033 0.00 0.00 0.164 HD +ATOM 108 HA ASN A 231 24.352 34.936 1.840 0.00 0.00 0.064 H +ATOM 109 HB2 ASN A 231 25.982 36.375 -0.281 0.00 0.00 0.039 H +ATOM 110 HB3 ASN A 231 25.807 36.882 1.403 0.00 0.00 0.039 H +ATOM 111 HD21 ASN A 231 28.309 36.331 0.082 0.00 0.00 0.159 HD +ATOM 112 HD22 ASN A 231 28.977 34.975 0.993 0.00 0.00 0.159 HD +ATOM 113 N TYR A 232 22.181 35.646 -0.002 0.00 0.00 -0.342 N +ATOM 114 CA TYR A 232 20.979 36.429 -0.274 0.00 0.00 0.112 C +ATOM 115 C TYR A 232 20.347 36.963 1.016 0.00 0.00 0.243 C +ATOM 116 O TYR A 232 19.985 36.209 1.919 0.00 0.00 -0.273 OA +ATOM 117 CB TYR A 232 19.945 35.624 -1.065 0.00 0.00 0.002 C +ATOM 118 CG TYR A 232 18.696 36.440 -1.361 0.00 0.00 -0.045 A +ATOM 119 CD1 TYR A 232 18.723 37.419 -2.371 0.00 0.00 -0.055 A +ATOM 120 CD2 TYR A 232 17.531 36.268 -0.589 0.00 0.00 -0.055 A +ATOM 121 CE1 TYR A 232 17.578 38.183 -2.652 0.00 0.00 -0.020 A +ATOM 122 CE2 TYR A 232 16.386 37.045 -0.852 0.00 0.00 -0.020 A +ATOM 123 CZ TYR A 232 16.407 38.000 -1.892 0.00 0.00 0.115 A +ATOM 124 OH TYR A 232 15.289 38.724 -2.162 0.00 0.00 -0.508 OA +ATOM 125 H TYR A 232 22.150 34.648 -0.175 0.00 0.00 0.164 HD +ATOM 126 HA TYR A 232 21.264 37.282 -0.891 0.00 0.00 0.064 H +ATOM 127 HB2 TYR A 232 20.389 35.296 -2.004 0.00 0.00 0.034 H +ATOM 128 HB3 TYR A 232 19.672 34.731 -0.501 0.00 0.00 0.034 H +ATOM 129 HD1 TYR A 232 19.623 37.571 -2.947 0.00 0.00 0.063 H +ATOM 130 HD2 TYR A 232 17.528 35.535 0.207 0.00 0.00 0.063 H +ATOM 131 HE1 TYR A 232 17.587 38.903 -3.455 0.00 0.00 0.066 H +ATOM 132 HE2 TYR A 232 15.496 36.896 -0.266 0.00 0.00 0.066 H +ATOM 133 HH TYR A 232 14.530 38.363 -1.709 0.00 0.00 0.293 HD +ATOM 134 N ASP A 233 20.144 38.274 1.061 0.00 0.00 -0.342 N +ATOM 135 CA ASP A 233 19.374 38.947 2.095 0.00 0.00 0.118 C +ATOM 136 C ASP A 233 18.312 39.811 1.412 0.00 0.00 0.243 C +ATOM 137 O ASP A 233 18.622 40.698 0.617 0.00 0.00 -0.273 OA +ATOM 138 CB ASP A 233 20.314 39.731 3.018 0.00 0.00 0.075 C +ATOM 139 CG ASP A 233 19.590 40.402 4.191 0.00 0.00 0.305 C +ATOM 140 OD1 ASP A 233 18.351 40.581 4.131 0.00 0.00 -0.252 OA +ATOM 141 OD2 ASP A 233 20.262 40.722 5.193 0.00 0.00 -0.481 OA +ATOM 142 H ASP A 233 20.453 38.840 0.287 0.00 0.00 0.164 HD +ATOM 143 HA ASP A 233 18.864 38.206 2.712 0.00 0.00 0.064 H +ATOM 144 HB2 ASP A 233 21.062 39.044 3.418 0.00 0.00 0.041 H +ATOM 145 HB3 ASP A 233 20.836 40.480 2.429 0.00 0.00 0.041 H +ATOM 146 N LYS A 234 17.040 39.536 1.718 0.00 0.00 -0.343 N +ATOM 147 CA LYS A 234 15.888 40.266 1.168 0.00 0.00 0.108 C +ATOM 148 C LYS A 234 15.874 41.757 1.532 0.00 0.00 0.243 C +ATOM 149 O LYS A 234 15.172 42.519 0.872 0.00 0.00 -0.273 OA +ATOM 150 CB LYS A 234 14.587 39.582 1.616 0.00 0.00 -0.023 C +ATOM 151 CG LYS A 234 14.370 39.654 3.137 0.00 0.00 -0.045 C +ATOM 152 CD LYS A 234 13.083 38.942 3.558 0.00 0.00 -0.004 C +ATOM 153 CE LYS A 234 12.967 39.041 5.082 0.00 0.00 0.074 C +ATOM 154 NZ LYS A 234 11.769 38.339 5.598 0.00 0.00 -0.358 N +ATOM 155 H LYS A 234 16.890 38.841 2.431 0.00 0.00 0.164 HD +ATOM 156 HA LYS A 234 15.957 40.236 0.079 0.00 0.00 0.063 H +ATOM 157 HB2 LYS A 234 13.747 40.062 1.112 0.00 0.00 0.029 H +ATOM 158 HB3 LYS A 234 14.617 38.537 1.306 0.00 0.00 0.029 H +ATOM 159 HG2 LYS A 234 15.214 39.189 3.648 0.00 0.00 0.027 H +ATOM 160 HG3 LYS A 234 14.307 40.697 3.449 0.00 0.00 0.027 H +ATOM 161 HD2 LYS A 234 12.228 39.428 3.084 0.00 0.00 0.032 H +ATOM 162 HD3 LYS A 234 13.131 37.896 3.251 0.00 0.00 0.032 H +ATOM 163 HE2 LYS A 234 13.873 38.615 5.525 0.00 0.00 0.092 H +ATOM 164 HE3 LYS A 234 12.937 40.101 5.359 0.00 0.00 0.092 H +ATOM 165 HZ1 LYS A 234 11.746 38.414 6.609 0.00 0.00 0.344 HD +ATOM 166 HZ2 LYS A 234 10.929 38.753 5.219 0.00 0.00 0.344 HD +ATOM 167 HZ3 LYS A 234 11.807 37.358 5.355 0.00 0.00 0.344 HD +ATOM 168 N TRP A 235 16.567 42.145 2.603 0.00 0.00 -0.342 N +ATOM 169 CA TRP A 235 16.630 43.519 3.095 0.00 0.00 0.112 C +ATOM 170 C TRP A 235 17.719 44.355 2.427 0.00 0.00 0.243 C +ATOM 171 O TRP A 235 17.584 45.577 2.411 0.00 0.00 -0.273 OA +ATOM 172 CB TRP A 235 16.863 43.495 4.607 0.00 0.00 0.004 C +ATOM 173 CG TRP A 235 15.793 42.828 5.410 0.00 0.00 -0.020 A +ATOM 174 CD1 TRP A 235 15.890 41.630 6.030 0.00 0.00 0.005 A +ATOM 175 CD2 TRP A 235 14.464 43.335 5.718 0.00 0.00 0.003 A +ATOM 176 NE1 TRP A 235 14.752 41.405 6.782 0.00 0.00 -0.361 N +ATOM 177 CE2 TRP A 235 13.830 42.419 6.610 0.00 0.00 0.046 A +ATOM 178 CE3 TRP A 235 13.746 44.496 5.362 0.00 0.00 -0.053 A +ATOM 179 CZ2 TRP A 235 12.560 42.659 7.152 0.00 0.00 -0.038 A +ATOM 180 CZ3 TRP A 235 12.465 44.740 5.887 0.00 0.00 -0.062 A +ATOM 181 CH2 TRP A 235 11.878 43.834 6.788 0.00 0.00 -0.060 A +ATOM 182 H TRP A 235 17.131 41.454 3.094 0.00 0.00 0.164 HD +ATOM 183 HA TRP A 235 15.681 44.020 2.896 0.00 0.00 0.064 H +ATOM 184 HB2 TRP A 235 17.821 43.018 4.815 0.00 0.00 0.034 H +ATOM 185 HB3 TRP A 235 16.937 44.526 4.955 0.00 0.00 0.034 H +ATOM 186 HD1 TRP A 235 16.780 41.006 6.007 0.00 0.00 0.082 H +ATOM 187 HE1 TRP A 235 14.714 40.712 7.520 0.00 0.00 0.166 HD +ATOM 188 HE3 TRP A 235 14.196 45.218 4.696 0.00 0.00 0.063 H +ATOM 189 HZ2 TRP A 235 12.142 41.984 7.884 0.00 0.00 0.064 H +ATOM 190 HZ3 TRP A 235 11.946 45.654 5.627 0.00 0.00 0.062 H +ATOM 191 HH2 TRP A 235 10.921 44.069 7.229 0.00 0.00 0.062 H +ATOM 192 N GLU A 236 18.778 43.732 1.896 0.00 0.00 -0.342 N +ATOM 193 CA GLU A 236 19.808 44.449 1.136 0.00 0.00 0.108 C +ATOM 194 C GLU A 236 19.163 45.094 -0.092 0.00 0.00 0.243 C +ATOM 195 O GLU A 236 18.461 44.428 -0.858 0.00 0.00 -0.273 OA +ATOM 196 CB GLU A 236 20.956 43.523 0.702 0.00 0.00 -0.013 C +ATOM 197 CG GLU A 236 21.828 43.013 1.861 0.00 0.00 0.048 C +ATOM 198 CD GLU A 236 22.819 44.031 2.461 0.00 0.00 0.303 C +ATOM 199 OE1 GLU A 236 22.952 45.169 1.957 0.00 0.00 -0.252 OA +ATOM 200 OE2 GLU A 236 23.485 43.678 3.461 0.00 0.00 -0.481 OA +ATOM 201 H GLU A 236 18.793 42.722 1.873 0.00 0.00 0.164 HD +ATOM 202 HA GLU A 236 20.232 45.237 1.756 0.00 0.00 0.063 H +ATOM 203 HB2 GLU A 236 20.528 42.661 0.187 0.00 0.00 0.030 H +ATOM 204 HB3 GLU A 236 21.593 44.042 -0.014 0.00 0.00 0.030 H +ATOM 205 HG2 GLU A 236 21.178 42.654 2.658 0.00 0.00 0.039 H +ATOM 206 HG3 GLU A 236 22.400 42.159 1.491 0.00 0.00 0.039 H +ATOM 207 N MET A 237 19.388 46.393 -0.275 0.00 0.00 -0.342 N +ATOM 208 CA MET A 237 18.775 47.162 -1.346 0.00 0.00 0.109 C +ATOM 209 C MET A 237 19.761 48.056 -2.084 0.00 0.00 0.243 C +ATOM 210 O MET A 237 20.850 48.370 -1.616 0.00 0.00 -0.273 OA +ATOM 211 CB MET A 237 17.546 47.928 -0.831 0.00 0.00 -0.015 C +ATOM 212 CG MET A 237 17.869 49.040 0.172 0.00 0.00 -0.005 C +ATOM 213 SD MET A 237 16.443 50.087 0.573 0.00 0.00 -0.165 SA +ATOM 214 CE MET A 237 16.388 51.116 -0.914 0.00 0.00 -0.018 C +ATOM 215 H MET A 237 19.963 46.887 0.404 0.00 0.00 0.164 HD +ATOM 216 HA MET A 237 18.431 46.455 -2.090 0.00 0.00 0.063 H +ATOM 217 HB2 MET A 237 17.036 48.367 -1.687 0.00 0.00 0.030 H +ATOM 218 HB3 MET A 237 16.858 47.222 -0.362 0.00 0.00 0.030 H +ATOM 219 HG2 MET A 237 18.222 48.581 1.095 0.00 0.00 0.038 H +ATOM 220 HG3 MET A 237 18.667 49.674 -0.216 0.00 0.00 0.038 H +ATOM 221 HE1 MET A 237 15.663 51.917 -0.769 0.00 0.00 0.034 H +ATOM 222 HE2 MET A 237 17.374 51.549 -1.093 0.00 0.00 0.034 H +ATOM 223 HE3 MET A 237 16.105 50.511 -1.773 0.00 0.00 0.034 H +ATOM 224 N GLU A 238 19.346 48.475 -3.275 0.00 0.00 -0.343 N +ATOM 225 CA GLU A 238 20.155 49.323 -4.133 0.00 0.00 0.108 C +ATOM 226 C GLU A 238 20.291 50.734 -3.541 0.00 0.00 0.243 C +ATOM 227 O GLU A 238 19.318 51.490 -3.465 0.00 0.00 -0.273 OA +ATOM 228 CB GLU A 238 19.539 49.324 -5.540 0.00 0.00 -0.013 C +ATOM 229 CG GLU A 238 20.309 50.178 -6.549 0.00 0.00 0.048 C +ATOM 230 CD GLU A 238 21.813 49.905 -6.497 0.00 0.00 0.303 C +ATOM 231 OE1 GLU A 238 22.181 48.727 -6.680 0.00 0.00 -0.252 OA +ATOM 232 OE2 GLU A 238 22.545 50.882 -6.201 0.00 0.00 -0.481 OA +ATOM 233 H GLU A 238 18.467 48.145 -3.622 0.00 0.00 0.164 HD +ATOM 234 HA GLU A 238 21.152 48.878 -4.199 0.00 0.00 0.063 H +ATOM 235 HB2 GLU A 238 19.509 48.298 -5.907 0.00 0.00 0.030 H +ATOM 236 HB3 GLU A 238 18.512 49.678 -5.483 0.00 0.00 0.030 H +ATOM 237 HG2 GLU A 238 19.927 49.978 -7.552 0.00 0.00 0.039 H +ATOM 238 HG3 GLU A 238 20.110 51.225 -6.320 0.00 0.00 0.039 H +ATOM 239 N ARG A 239 21.520 51.107 -3.172 0.00 0.00 -0.343 N +ATOM 240 CA ARG A 239 21.893 52.449 -2.695 0.00 0.00 0.108 C +ATOM 241 C ARG A 239 21.407 53.551 -3.637 0.00 0.00 0.243 C +ATOM 242 O ARG A 239 20.967 54.606 -3.185 0.00 0.00 -0.273 OA +ATOM 243 CB ARG A 239 23.423 52.460 -2.588 0.00 0.00 -0.021 C +ATOM 244 CG ARG A 239 24.027 53.806 -2.165 0.00 0.00 -0.020 C +ATOM 245 CD ARG A 239 25.560 53.786 -2.271 0.00 0.00 0.064 C +ATOM 246 NE ARG A 239 26.164 52.623 -1.600 0.00 0.00 -0.278 N +ATOM 247 CZ ARG A 239 26.142 52.372 -0.308 0.00 0.00 0.338 C +ATOM 248 NH1 ARG A 239 25.580 53.177 0.543 0.00 0.00 -0.291 N +ATOM 249 NH2 ARG A 239 26.690 51.293 0.142 0.00 0.00 -0.291 N +ATOM 250 H ARG A 239 22.255 50.418 -3.284 0.00 0.00 0.164 HD +ATOM 251 HA ARG A 239 21.443 52.636 -1.719 0.00 0.00 0.063 H +ATOM 252 HB2 ARG A 239 23.713 51.692 -1.870 0.00 0.00 0.029 H +ATOM 253 HB3 ARG A 239 23.842 52.185 -3.558 0.00 0.00 0.029 H +ATOM 254 HG2 ARG A 239 23.666 54.606 -2.809 0.00 0.00 0.030 H +ATOM 255 HG3 ARG A 239 23.718 54.028 -1.147 0.00 0.00 0.030 H +ATOM 256 HD2 ARG A 239 25.833 53.761 -3.327 0.00 0.00 0.066 H +ATOM 257 HD3 ARG A 239 25.958 54.708 -1.845 0.00 0.00 0.066 H +ATOM 258 HE ARG A 239 26.633 51.941 -2.177 0.00 0.00 0.260 HD +ATOM 259 HH11 ARG A 239 25.138 54.021 0.243 0.00 0.00 0.256 HD +ATOM 260 HH12 ARG A 239 25.712 52.986 1.532 0.00 0.00 0.256 HD +ATOM 261 HH21 ARG A 239 27.212 50.677 -0.459 0.00 0.00 0.256 HD +ATOM 262 HH22 ARG A 239 26.813 51.151 1.138 0.00 0.00 0.256 HD +ATOM 263 N THR A 240 21.456 53.294 -4.942 0.00 0.00 -0.340 N +ATOM 264 CA THR A 240 21.043 54.227 -6.000 0.00 0.00 0.134 C +ATOM 265 C THR A 240 19.532 54.505 -6.019 0.00 0.00 0.245 C +ATOM 266 O THR A 240 19.105 55.557 -6.517 0.00 0.00 -0.273 OA +ATOM 267 CB THR A 240 21.498 53.680 -7.364 0.00 0.00 0.080 C +ATOM 268 OG1 THR A 240 22.871 53.378 -7.318 0.00 0.00 -0.391 OA +ATOM 269 CG2 THR A 240 21.305 54.670 -8.511 0.00 0.00 -0.036 C +ATOM 270 H THR A 240 21.871 52.408 -5.228 0.00 0.00 0.164 HD +ATOM 271 HA THR A 240 21.549 55.177 -5.830 0.00 0.00 0.066 H +ATOM 272 HB THR A 240 20.947 52.771 -7.602 0.00 0.00 0.062 H +ATOM 273 HG1 THR A 240 22.949 52.471 -6.947 0.00 0.00 0.211 HD +ATOM 274 HG21 THR A 240 21.785 54.271 -9.405 0.00 0.00 0.026 H +ATOM 275 HG22 THR A 240 20.244 54.803 -8.716 0.00 0.00 0.026 H +ATOM 276 HG23 THR A 240 21.770 55.622 -8.258 0.00 0.00 0.026 H +ATOM 277 N ASP A 241 18.700 53.611 -5.464 0.00 0.00 -0.342 N +ATOM 278 CA ASP A 241 17.245 53.803 -5.384 0.00 0.00 0.118 C +ATOM 279 C ASP A 241 16.853 54.984 -4.475 0.00 0.00 0.243 C +ATOM 280 O ASP A 241 15.732 55.490 -4.594 0.00 0.00 -0.273 OA +ATOM 281 CB ASP A 241 16.508 52.549 -4.864 0.00 0.00 0.075 C +ATOM 282 CG ASP A 241 16.315 51.357 -5.810 0.00 0.00 0.305 C +ATOM 283 OD1 ASP A 241 16.887 51.314 -6.913 0.00 0.00 -0.252 OA +ATOM 284 OD2 ASP A 241 15.447 50.501 -5.476 0.00 0.00 -0.481 OA +ATOM 285 H ASP A 241 19.091 52.776 -5.034 0.00 0.00 0.164 HD +ATOM 286 HA ASP A 241 16.871 54.025 -6.383 0.00 0.00 0.064 H +ATOM 287 HB2 ASP A 241 16.959 52.215 -3.932 0.00 0.00 0.041 H +ATOM 288 HB3 ASP A 241 15.497 52.863 -4.623 0.00 0.00 0.041 H +ATOM 289 N ILE A 242 17.732 55.416 -3.562 0.00 0.00 -0.342 N +ATOM 290 CA ILE A 242 17.436 56.458 -2.573 0.00 0.00 0.110 C +ATOM 291 C ILE A 242 18.110 57.780 -2.946 0.00 0.00 0.243 C +ATOM 292 O ILE A 242 19.319 57.862 -3.147 0.00 0.00 -0.273 OA +ATOM 293 CB ILE A 242 17.816 56.017 -1.145 0.00 0.00 -0.015 C +ATOM 294 CG1 ILE A 242 17.098 54.710 -0.743 0.00 0.00 -0.051 C +ATOM 295 CG2 ILE A 242 17.445 57.134 -0.147 0.00 0.00 -0.060 C +ATOM 296 CD1 ILE A 242 17.834 54.001 0.392 0.00 0.00 -0.065 C +ATOM 297 H ILE A 242 18.651 54.985 -3.527 0.00 0.00 0.164 HD +ATOM 298 HA ILE A 242 16.361 56.628 -2.565 0.00 0.00 0.064 H +ATOM 299 HB ILE A 242 18.896 55.856 -1.114 0.00 0.00 0.033 H +ATOM 300 HG12 ILE A 242 16.073 54.931 -0.439 0.00 0.00 0.027 H +ATOM 301 HG13 ILE A 242 17.058 54.013 -1.578 0.00 0.00 0.027 H +ATOM 302 HG21 ILE A 242 17.619 56.802 0.871 0.00 0.00 0.023 H +ATOM 303 HG22 ILE A 242 18.070 58.014 -0.304 0.00 0.00 0.023 H +ATOM 304 HG23 ILE A 242 16.393 57.401 -0.248 0.00 0.00 0.023 H +ATOM 305 HD11 ILE A 242 17.240 53.155 0.726 0.00 0.00 0.023 H +ATOM 306 HD12 ILE A 242 18.802 53.641 0.041 0.00 0.00 0.023 H +ATOM 307 HD13 ILE A 242 17.995 54.680 1.225 0.00 0.00 0.023 H +ATOM 308 N THR A 243 17.323 58.851 -3.007 0.00 0.00 -0.340 N +ATOM 309 CA THR A 243 17.829 60.224 -3.099 0.00 0.00 0.134 C +ATOM 310 C THR A 243 18.146 60.732 -1.695 0.00 0.00 0.245 C +ATOM 311 O THR A 243 17.224 61.090 -0.966 0.00 0.00 -0.273 OA +ATOM 312 CB THR A 243 16.788 61.143 -3.750 0.00 0.00 0.080 C +ATOM 313 OG1 THR A 243 16.360 60.636 -4.995 0.00 0.00 -0.391 OA +ATOM 314 CG2 THR A 243 17.311 62.554 -4.000 0.00 0.00 -0.036 C +ATOM 315 H THR A 243 16.326 58.716 -2.874 0.00 0.00 0.164 HD +ATOM 316 HA THR A 243 18.738 60.247 -3.701 0.00 0.00 0.066 H +ATOM 317 HB THR A 243 15.924 61.208 -3.097 0.00 0.00 0.062 H +ATOM 318 HG1 THR A 243 15.500 61.031 -5.162 0.00 0.00 0.211 HD +ATOM 319 HG21 THR A 243 16.545 63.152 -4.491 0.00 0.00 0.026 H +ATOM 320 HG22 THR A 243 17.568 63.031 -3.054 0.00 0.00 0.026 H +ATOM 321 HG23 THR A 243 18.199 62.516 -4.630 0.00 0.00 0.026 H +ATOM 322 N MET A 244 19.420 60.757 -1.308 0.00 0.00 -0.342 N +ATOM 323 CA MET A 244 19.859 61.341 -0.033 0.00 0.00 0.109 C +ATOM 324 C MET A 244 19.674 62.865 -0.021 0.00 0.00 0.243 C +ATOM 325 O MET A 244 19.892 63.524 -1.040 0.00 0.00 -0.273 OA +ATOM 326 CB MET A 244 21.330 60.985 0.239 0.00 0.00 -0.015 C +ATOM 327 CG MET A 244 21.541 59.475 0.399 0.00 0.00 -0.005 C +ATOM 328 SD MET A 244 20.728 58.748 1.848 0.00 0.00 -0.165 SA +ATOM 329 CE MET A 244 21.890 59.236 3.153 0.00 0.00 -0.018 C +ATOM 330 H MET A 244 20.126 60.393 -1.928 0.00 0.00 0.164 HD +ATOM 331 HA MET A 244 19.251 60.930 0.775 0.00 0.00 0.063 H +ATOM 332 HB2 MET A 244 21.945 61.344 -0.587 0.00 0.00 0.030 H +ATOM 333 HB3 MET A 244 21.660 61.487 1.150 0.00 0.00 0.030 H +ATOM 334 HG2 MET A 244 21.171 58.965 -0.491 0.00 0.00 0.038 H +ATOM 335 HG3 MET A 244 22.610 59.279 0.467 0.00 0.00 0.038 H +ATOM 336 HE1 MET A 244 21.557 58.827 4.107 0.00 0.00 0.034 H +ATOM 337 HE2 MET A 244 22.882 58.844 2.929 0.00 0.00 0.034 H +ATOM 338 HE3 MET A 244 21.937 60.323 3.226 0.00 0.00 0.034 H +ATOM 339 N LYS A 245 19.292 63.429 1.129 0.00 0.00 -0.343 N +ATOM 340 CA LYS A 245 19.119 64.875 1.343 0.00 0.00 0.108 C +ATOM 341 C LYS A 245 19.907 65.362 2.569 0.00 0.00 0.243 C +ATOM 342 O LYS A 245 21.011 64.898 2.827 0.00 0.00 -0.273 OA +ATOM 343 CB LYS A 245 17.621 65.200 1.454 0.00 0.00 -0.023 C +ATOM 344 CG LYS A 245 16.752 64.908 0.227 0.00 0.00 -0.045 C +ATOM 345 CD LYS A 245 15.325 65.192 0.702 0.00 0.00 -0.004 C +ATOM 346 CE LYS A 245 14.263 65.338 -0.379 0.00 0.00 0.074 C +ATOM 347 NZ LYS A 245 12.973 65.575 0.316 0.00 0.00 -0.358 N +ATOM 348 H LYS A 245 19.036 62.816 1.899 0.00 0.00 0.164 HD +ATOM 349 HA LYS A 245 19.528 65.417 0.491 0.00 0.00 0.063 H +ATOM 350 HB2 LYS A 245 17.221 64.673 2.319 0.00 0.00 0.029 H +ATOM 351 HB3 LYS A 245 17.514 66.270 1.635 0.00 0.00 0.029 H +ATOM 352 HG2 LYS A 245 17.028 65.577 -0.589 0.00 0.00 0.027 H +ATOM 353 HG3 LYS A 245 16.841 63.867 -0.085 0.00 0.00 0.027 H +ATOM 354 HD2 LYS A 245 15.037 64.375 1.369 0.00 0.00 0.032 H +ATOM 355 HD3 LYS A 245 15.314 66.113 1.291 0.00 0.00 0.032 H +ATOM 356 HE2 LYS A 245 14.514 66.181 -1.028 0.00 0.00 0.092 H +ATOM 357 HE3 LYS A 245 14.227 64.424 -0.972 0.00 0.00 0.092 H +ATOM 358 HZ1 LYS A 245 12.151 65.510 -0.261 0.00 0.00 0.344 HD +ATOM 359 HZ2 LYS A 245 12.891 64.949 1.125 0.00 0.00 0.344 HD +ATOM 360 HZ3 LYS A 245 12.993 66.447 0.836 0.00 0.00 0.344 HD +ATOM 361 N HIS A 246 19.369 66.345 3.291 0.00 0.00 -0.342 N +ATOM 362 CA HIS A 246 19.943 66.917 4.502 0.00 0.00 0.115 C +ATOM 363 C HIS A 246 19.854 65.959 5.698 0.00 0.00 0.243 C +ATOM 364 O HIS A 246 19.069 65.009 5.714 0.00 0.00 -0.273 OA +ATOM 365 CB HIS A 246 19.219 68.238 4.811 0.00 0.00 0.042 C +ATOM 366 CG HIS A 246 17.726 68.089 4.978 0.00 0.00 0.142 A +ATOM 367 ND1 HIS A 246 17.071 67.440 6.004 0.00 0.00 -0.248 N +ATOM 368 CD2 HIS A 246 16.773 68.470 4.074 0.00 0.00 0.130 A +ATOM 369 CE1 HIS A 246 15.758 67.417 5.712 0.00 0.00 0.239 A +ATOM 370 NE2 HIS A 246 15.537 68.041 4.546 0.00 0.00 -0.250 N +ATOM 371 H HIS A 246 18.426 66.617 3.068 0.00 0.00 0.164 HD +ATOM 372 HA HIS A 246 20.997 67.131 4.318 0.00 0.00 0.064 H +ATOM 373 HB2 HIS A 246 19.628 68.671 5.723 0.00 0.00 0.038 H +ATOM 374 HB3 HIS A 246 19.412 68.942 4.001 0.00 0.00 0.038 H +ATOM 375 HD1 HIS A 246 17.491 67.081 6.855 0.00 0.00 0.311 HD +ATOM 376 HD2 HIS A 246 16.947 68.983 3.140 0.00 0.00 0.114 H +ATOM 377 HE1 HIS A 246 14.980 66.969 6.321 0.00 0.00 0.160 H +ATOM 378 N LYS A 247 20.624 66.268 6.744 0.00 0.00 -0.343 N +ATOM 379 CA LYS A 247 20.522 65.602 8.047 0.00 0.00 0.108 C +ATOM 380 C LYS A 247 19.141 65.833 8.659 0.00 0.00 0.243 C +ATOM 381 O LYS A 247 18.561 66.912 8.516 0.00 0.00 -0.273 OA +ATOM 382 CB LYS A 247 21.634 66.070 8.998 0.00 0.00 -0.023 C +ATOM 383 CG LYS A 247 23.009 65.855 8.355 0.00 0.00 -0.045 C +ATOM 384 CD LYS A 247 24.203 66.019 9.294 0.00 0.00 -0.004 C +ATOM 385 CE LYS A 247 24.250 64.853 10.284 0.00 0.00 0.074 C +ATOM 386 NZ LYS A 247 25.565 64.763 10.951 0.00 0.00 -0.358 N +ATOM 387 H LYS A 247 21.229 67.069 6.668 0.00 0.00 0.164 HD +ATOM 388 HA LYS A 247 20.639 64.528 7.893 0.00 0.00 0.063 H +ATOM 389 HB2 LYS A 247 21.501 67.125 9.241 0.00 0.00 0.029 H +ATOM 390 HB3 LYS A 247 21.562 65.488 9.918 0.00 0.00 0.029 H +ATOM 391 HG2 LYS A 247 23.029 64.843 7.969 0.00 0.00 0.027 H +ATOM 392 HG3 LYS A 247 23.132 66.550 7.523 0.00 0.00 0.027 H +ATOM 393 HD2 LYS A 247 25.108 66.000 8.682 0.00 0.00 0.032 H +ATOM 394 HD3 LYS A 247 24.146 66.972 9.821 0.00 0.00 0.032 H +ATOM 395 HE2 LYS A 247 23.447 64.959 11.019 0.00 0.00 0.092 H +ATOM 396 HE3 LYS A 247 24.078 63.923 9.733 0.00 0.00 0.092 H +ATOM 397 HZ1 LYS A 247 25.618 63.972 11.587 0.00 0.00 0.344 HD +ATOM 398 HZ2 LYS A 247 26.290 64.480 10.290 0.00 0.00 0.344 HD +ATOM 399 HZ3 LYS A 247 25.838 65.603 11.428 0.00 0.00 0.344 HD +ATOM 400 N LEU A 248 18.614 64.820 9.328 0.00 0.00 -0.343 N +ATOM 401 CA LEU A 248 17.303 64.837 9.961 0.00 0.00 0.108 C +ATOM 402 C LEU A 248 17.348 65.634 11.271 0.00 0.00 0.243 C +ATOM 403 O LEU A 248 18.335 65.588 12.009 0.00 0.00 -0.273 OA +ATOM 404 CB LEU A 248 16.839 63.377 10.160 0.00 0.00 -0.021 C +ATOM 405 CG LEU A 248 15.353 63.124 9.853 0.00 0.00 -0.045 C +ATOM 406 CD1 LEU A 248 15.007 63.572 8.434 0.00 0.00 -0.063 C +ATOM 407 CD2 LEU A 248 15.071 61.627 9.963 0.00 0.00 -0.063 C +ATOM 408 H LEU A 248 19.172 63.980 9.432 0.00 0.00 0.164 HD +ATOM 409 HA LEU A 248 16.625 65.354 9.284 0.00 0.00 0.063 H +ATOM 410 HB2 LEU A 248 17.413 62.728 9.496 0.00 0.00 0.030 H +ATOM 411 HB3 LEU A 248 17.059 63.060 11.181 0.00 0.00 0.030 H +ATOM 412 HG LEU A 248 14.731 63.662 10.568 0.00 0.00 0.030 H +ATOM 413 HD11 LEU A 248 14.148 63.028 8.046 0.00 0.00 0.023 H +ATOM 414 HD12 LEU A 248 14.770 64.634 8.412 0.00 0.00 0.023 H +ATOM 415 HD13 LEU A 248 15.848 63.368 7.781 0.00 0.00 0.023 H +ATOM 416 HD21 LEU A 248 14.003 61.446 9.859 0.00 0.00 0.023 H +ATOM 417 HD22 LEU A 248 15.601 61.082 9.181 0.00 0.00 0.023 H +ATOM 418 HD23 LEU A 248 15.383 61.262 10.941 0.00 0.00 0.023 H +ATOM 419 N GLY A 249 16.278 66.382 11.551 0.00 0.00 -0.345 N +ATOM 420 CA GLY A 249 16.119 67.136 12.799 0.00 0.00 0.097 C +ATOM 421 C GLY A 249 17.282 68.083 13.119 0.00 0.00 0.239 C +ATOM 422 O GLY A 249 17.717 68.142 14.268 0.00 0.00 -0.273 OA +ATOM 423 H GLY A 249 15.496 66.362 10.912 0.00 0.00 0.164 HD +ATOM 424 HA2 GLY A 249 15.208 67.733 12.735 0.00 0.00 0.059 H +ATOM 425 HA3 GLY A 249 16.005 66.435 13.626 0.00 0.00 0.059 H +ATOM 426 N GLY A 250 17.858 68.752 12.114 0.00 0.00 -0.346 N +ATOM 427 CA GLY A 250 18.992 69.666 12.309 0.00 0.00 0.097 C +ATOM 428 C GLY A 250 20.270 69.003 12.847 0.00 0.00 0.239 C +ATOM 429 O GLY A 250 21.174 69.703 13.292 0.00 0.00 -0.273 OA +ATOM 430 H GLY A 250 17.480 68.641 11.185 0.00 0.00 0.164 HD +ATOM 431 HA2 GLY A 250 19.231 70.135 11.356 0.00 0.00 0.059 H +ATOM 432 HA3 GLY A 250 18.701 70.446 13.014 0.00 0.00 0.059 H +ATOM 433 N GLY A 251 20.357 67.668 12.817 0.00 0.00 -0.346 N +ATOM 434 CA GLY A 251 21.483 66.899 13.350 0.00 0.00 0.097 C +ATOM 435 C GLY A 251 21.280 66.320 14.754 0.00 0.00 0.240 C +ATOM 436 O GLY A 251 22.180 65.633 15.230 0.00 0.00 -0.273 OA +ATOM 437 H GLY A 251 19.564 67.143 12.463 0.00 0.00 0.164 HD +ATOM 438 HA2 GLY A 251 21.672 66.060 12.680 0.00 0.00 0.059 H +ATOM 439 HA3 GLY A 251 22.377 67.523 13.376 0.00 0.00 0.059 H +ATOM 440 N GLN A 252 20.119 66.515 15.396 0.00 0.00 -0.343 N +ATOM 441 CA GLN A 252 19.848 65.977 16.743 0.00 0.00 0.108 C +ATOM 442 C GLN A 252 19.973 64.439 16.825 0.00 0.00 0.243 C +ATOM 443 O GLN A 252 20.409 63.906 17.841 0.00 0.00 -0.273 OA +ATOM 444 CB GLN A 252 18.468 66.465 17.222 0.00 0.00 -0.015 C +ATOM 445 CG GLN A 252 17.282 65.812 16.496 0.00 0.00 0.029 C +ATOM 446 CD GLN A 252 15.954 66.433 16.900 0.00 0.00 0.217 C +ATOM 447 OE1 GLN A 252 15.318 65.989 17.832 0.00 0.00 -0.275 OA +ATOM 448 NE2 GLN A 252 15.495 67.468 16.236 0.00 0.00 -0.370 N +ATOM 449 H GLN A 252 19.415 67.109 14.970 0.00 0.00 0.164 HD +ATOM 450 HA GLN A 252 20.595 66.388 17.424 0.00 0.00 0.063 H +ATOM 451 HB2 GLN A 252 18.374 66.252 18.288 0.00 0.00 0.030 H +ATOM 452 HB3 GLN A 252 18.413 67.547 17.094 0.00 0.00 0.030 H +ATOM 453 HG2 GLN A 252 17.407 65.888 15.420 0.00 0.00 0.037 H +ATOM 454 HG3 GLN A 252 17.243 64.757 16.759 0.00 0.00 0.037 H +ATOM 455 HE21 GLN A 252 16.093 67.954 15.590 0.00 0.00 0.159 HD +ATOM 456 HE22 GLN A 252 14.646 67.864 16.618 0.00 0.00 0.159 HD +ATOM 457 N TYR A 253 19.659 63.728 15.735 0.00 0.00 -0.342 N +ATOM 458 CA TYR A 253 19.780 62.266 15.630 0.00 0.00 0.112 C +ATOM 459 C TYR A 253 21.169 61.779 15.171 0.00 0.00 0.243 C +ATOM 460 O TYR A 253 21.386 60.579 15.018 0.00 0.00 -0.273 OA +ATOM 461 CB TYR A 253 18.687 61.735 14.692 0.00 0.00 0.002 C +ATOM 462 CG TYR A 253 17.280 62.122 15.095 0.00 0.00 -0.045 A +ATOM 463 CD1 TYR A 253 16.613 63.158 14.412 0.00 0.00 -0.055 A +ATOM 464 CD2 TYR A 253 16.643 61.452 16.159 0.00 0.00 -0.055 A +ATOM 465 CE1 TYR A 253 15.306 63.518 14.787 0.00 0.00 -0.020 A +ATOM 466 CE2 TYR A 253 15.335 61.811 16.536 0.00 0.00 -0.020 A +ATOM 467 CZ TYR A 253 14.665 62.842 15.844 0.00 0.00 0.115 A +ATOM 468 OH TYR A 253 13.390 63.170 16.163 0.00 0.00 -0.508 OA +ATOM 469 H TYR A 253 19.270 64.224 14.951 0.00 0.00 0.164 HD +ATOM 470 HA TYR A 253 19.608 61.832 16.616 0.00 0.00 0.064 H +ATOM 471 HB2 TYR A 253 18.883 62.099 13.683 0.00 0.00 0.034 H +ATOM 472 HB3 TYR A 253 18.744 60.646 14.666 0.00 0.00 0.034 H +ATOM 473 HD1 TYR A 253 17.100 63.673 13.598 0.00 0.00 0.063 H +ATOM 474 HD2 TYR A 253 17.154 60.657 16.685 0.00 0.00 0.063 H +ATOM 475 HE1 TYR A 253 14.772 64.304 14.275 0.00 0.00 0.066 H +ATOM 476 HE2 TYR A 253 14.846 61.297 17.351 0.00 0.00 0.066 H +ATOM 477 HH TYR A 253 13.029 62.548 16.796 0.00 0.00 0.293 HD +ATOM 478 N GLY A 254 22.124 62.681 14.921 0.00 0.00 -0.345 N +ATOM 479 CA GLY A 254 23.443 62.331 14.392 0.00 0.00 0.097 C +ATOM 480 C GLY A 254 23.442 62.108 12.878 0.00 0.00 0.240 C +ATOM 481 O GLY A 254 22.880 62.902 12.125 0.00 0.00 -0.273 OA +ATOM 482 H GLY A 254 21.926 63.660 15.094 0.00 0.00 0.164 HD +ATOM 483 HA2 GLY A 254 24.148 63.130 14.619 0.00 0.00 0.059 H +ATOM 484 HA3 GLY A 254 23.795 61.421 14.877 0.00 0.00 0.059 H +ATOM 485 N GLU A 255 24.123 61.054 12.420 0.00 0.00 -0.343 N +ATOM 486 CA GLU A 255 24.229 60.660 11.003 0.00 0.00 0.108 C +ATOM 487 C GLU A 255 22.955 59.977 10.472 0.00 0.00 0.243 C +ATOM 488 O GLU A 255 22.995 58.883 9.909 0.00 0.00 -0.273 OA +ATOM 489 CB GLU A 255 25.478 59.781 10.767 0.00 0.00 -0.013 C +ATOM 490 CG GLU A 255 26.843 60.438 11.004 0.00 0.00 0.048 C +ATOM 491 CD GLU A 255 26.919 61.879 10.492 0.00 0.00 0.303 C +ATOM 492 OE1 GLU A 255 26.464 62.136 9.357 0.00 0.00 -0.252 OA +ATOM 493 OE2 GLU A 255 27.254 62.781 11.288 0.00 0.00 -0.481 OA +ATOM 494 H GLU A 255 24.521 60.428 13.099 0.00 0.00 0.164 HD +ATOM 495 HA GLU A 255 24.325 61.565 10.402 0.00 0.00 0.063 H +ATOM 496 HB2 GLU A 255 25.411 58.881 11.382 0.00 0.00 0.030 H +ATOM 497 HB3 GLU A 255 25.475 59.479 9.721 0.00 0.00 0.030 H +ATOM 498 HG2 GLU A 255 27.071 60.408 12.072 0.00 0.00 0.039 H +ATOM 499 HG3 GLU A 255 27.588 59.838 10.482 0.00 0.00 0.039 H +ATOM 500 N VAL A 256 21.807 60.628 10.654 0.00 0.00 -0.342 N +ATOM 501 CA VAL A 256 20.525 60.223 10.070 0.00 0.00 0.110 C +ATOM 502 C VAL A 256 20.101 61.299 9.081 0.00 0.00 0.243 C +ATOM 503 O VAL A 256 20.091 62.478 9.427 0.00 0.00 -0.273 OA +ATOM 504 CB VAL A 256 19.456 59.969 11.149 0.00 0.00 -0.018 C +ATOM 505 CG1 VAL A 256 18.157 59.444 10.525 0.00 0.00 -0.060 C +ATOM 506 CG2 VAL A 256 19.927 58.936 12.181 0.00 0.00 -0.060 C +ATOM 507 H VAL A 256 21.845 61.531 11.115 0.00 0.00 0.164 HD +ATOM 508 HA VAL A 256 20.655 59.295 9.520 0.00 0.00 0.063 H +ATOM 509 HB VAL A 256 19.240 60.903 11.668 0.00 0.00 0.032 H +ATOM 510 HG11 VAL A 256 17.420 59.263 11.309 0.00 0.00 0.023 H +ATOM 511 HG12 VAL A 256 17.745 60.177 9.834 0.00 0.00 0.023 H +ATOM 512 HG13 VAL A 256 18.344 58.512 9.991 0.00 0.00 0.023 H +ATOM 513 HG21 VAL A 256 19.144 58.769 12.922 0.00 0.00 0.023 H +ATOM 514 HG22 VAL A 256 20.152 57.996 11.682 0.00 0.00 0.023 H +ATOM 515 HG23 VAL A 256 20.815 59.294 12.701 0.00 0.00 0.023 H +ATOM 516 N TYR A 257 19.769 60.909 7.854 0.00 0.00 -0.342 N +ATOM 517 CA TYR A 257 19.432 61.807 6.750 0.00 0.00 0.112 C +ATOM 518 C TYR A 257 17.997 61.580 6.289 0.00 0.00 0.243 C +ATOM 519 O TYR A 257 17.491 60.459 6.355 0.00 0.00 -0.273 OA +ATOM 520 CB TYR A 257 20.425 61.637 5.589 0.00 0.00 0.002 C +ATOM 521 CG TYR A 257 21.855 61.985 5.954 0.00 0.00 -0.045 A +ATOM 522 CD1 TYR A 257 22.613 61.166 6.818 0.00 0.00 -0.055 A +ATOM 523 CD2 TYR A 257 22.406 63.186 5.474 0.00 0.00 -0.055 A +ATOM 524 CE1 TYR A 257 23.882 61.589 7.258 0.00 0.00 -0.020 A +ATOM 525 CE2 TYR A 257 23.689 63.590 5.875 0.00 0.00 -0.020 A +ATOM 526 CZ TYR A 257 24.425 62.802 6.782 0.00 0.00 0.115 A +ATOM 527 OH TYR A 257 25.621 63.263 7.221 0.00 0.00 -0.508 OA +ATOM 528 H TYR A 257 19.808 59.916 7.644 0.00 0.00 0.164 HD +ATOM 529 HA TYR A 257 19.509 62.839 7.082 0.00 0.00 0.064 H +ATOM 530 HB2 TYR A 257 20.385 60.617 5.211 0.00 0.00 0.034 H +ATOM 531 HB3 TYR A 257 20.115 62.294 4.774 0.00 0.00 0.034 H +ATOM 532 HD1 TYR A 257 22.207 60.227 7.175 0.00 0.00 0.063 H +ATOM 533 HD2 TYR A 257 21.843 63.806 4.798 0.00 0.00 0.063 H +ATOM 534 HE1 TYR A 257 24.439 60.999 7.971 0.00 0.00 0.066 H +ATOM 535 HE2 TYR A 257 24.104 64.527 5.543 0.00 0.00 0.066 H +ATOM 536 HH TYR A 257 26.006 62.711 7.948 0.00 0.00 0.293 HD +ATOM 537 N GLU A 258 17.346 62.632 5.795 0.00 0.00 -0.342 N +ATOM 538 CA GLU A 258 16.119 62.459 5.020 0.00 0.00 0.108 C +ATOM 539 C GLU A 258 16.495 61.855 3.663 0.00 0.00 0.243 C +ATOM 540 O GLU A 258 17.481 62.258 3.037 0.00 0.00 -0.273 OA +ATOM 541 CB GLU A 258 15.348 63.785 4.851 0.00 0.00 -0.013 C +ATOM 542 CG GLU A 258 13.950 63.533 4.269 0.00 0.00 0.048 C +ATOM 543 CD GLU A 258 13.150 64.824 4.060 0.00 0.00 0.303 C +ATOM 544 OE1 GLU A 258 13.317 65.431 2.969 0.00 0.00 -0.252 OA +ATOM 545 OE2 GLU A 258 12.318 65.151 4.923 0.00 0.00 -0.481 OA +ATOM 546 H GLU A 258 17.835 63.519 5.725 0.00 0.00 0.164 HD +ATOM 547 HA GLU A 258 15.469 61.755 5.544 0.00 0.00 0.063 H +ATOM 548 HB2 GLU A 258 15.239 64.280 5.812 0.00 0.00 0.030 H +ATOM 549 HB3 GLU A 258 15.907 64.451 4.194 0.00 0.00 0.030 H +ATOM 550 HG2 GLU A 258 14.045 63.032 3.305 0.00 0.00 0.039 H +ATOM 551 HG3 GLU A 258 13.407 62.861 4.938 0.00 0.00 0.039 H +ATOM 552 N GLY A 259 15.715 60.892 3.191 0.00 0.00 -0.345 N +ATOM 553 CA GLY A 259 15.880 60.278 1.884 0.00 0.00 0.097 C +ATOM 554 C GLY A 259 14.564 60.213 1.122 0.00 0.00 0.240 C +ATOM 555 O GLY A 259 13.487 60.307 1.703 0.00 0.00 -0.273 OA +ATOM 556 H GLY A 259 14.945 60.564 3.769 0.00 0.00 0.164 HD +ATOM 557 HA2 GLY A 259 16.595 60.851 1.301 0.00 0.00 0.059 H +ATOM 558 HA3 GLY A 259 16.267 59.266 2.003 0.00 0.00 0.059 H +ATOM 559 N VAL A 260 14.642 60.018 -0.193 0.00 0.00 -0.343 N +ATOM 560 CA VAL A 260 13.469 59.723 -1.030 0.00 0.00 0.110 C +ATOM 561 C VAL A 260 13.701 58.411 -1.751 0.00 0.00 0.243 C +ATOM 562 O VAL A 260 14.555 58.332 -2.637 0.00 0.00 -0.273 OA +ATOM 563 CB VAL A 260 13.140 60.848 -2.028 0.00 0.00 -0.018 C +ATOM 564 CG1 VAL A 260 11.807 60.580 -2.736 0.00 0.00 -0.060 C +ATOM 565 CG2 VAL A 260 13.073 62.214 -1.342 0.00 0.00 -0.060 C +ATOM 566 H VAL A 260 15.564 60.050 -0.615 0.00 0.00 0.164 HD +ATOM 567 HA VAL A 260 12.596 59.604 -0.388 0.00 0.00 0.063 H +ATOM 568 HB VAL A 260 13.909 60.899 -2.792 0.00 0.00 0.032 H +ATOM 569 HG11 VAL A 260 11.580 61.394 -3.425 0.00 0.00 0.023 H +ATOM 570 HG12 VAL A 260 11.856 59.651 -3.302 0.00 0.00 0.023 H +ATOM 571 HG13 VAL A 260 11.004 60.507 -1.999 0.00 0.00 0.023 H +ATOM 572 HG21 VAL A 260 12.802 62.979 -2.068 0.00 0.00 0.023 H +ATOM 573 HG22 VAL A 260 12.328 62.187 -0.543 0.00 0.00 0.023 H +ATOM 574 HG23 VAL A 260 14.045 62.451 -0.913 0.00 0.00 0.023 H +ATOM 575 N TRP A 261 12.948 57.376 -1.394 0.00 0.00 -0.342 N +ATOM 576 CA TRP A 261 12.990 56.104 -2.096 0.00 0.00 0.112 C +ATOM 577 C TRP A 261 12.250 56.239 -3.431 0.00 0.00 0.243 C +ATOM 578 O TRP A 261 11.038 56.029 -3.523 0.00 0.00 -0.273 OA +ATOM 579 CB TRP A 261 12.443 54.984 -1.209 0.00 0.00 0.004 C +ATOM 580 CG TRP A 261 12.754 53.595 -1.674 0.00 0.00 -0.020 A +ATOM 581 CD1 TRP A 261 13.637 53.250 -2.642 0.00 0.00 0.005 A +ATOM 582 CD2 TRP A 261 12.270 52.337 -1.119 0.00 0.00 0.003 A +ATOM 583 NE1 TRP A 261 13.729 51.878 -2.732 0.00 0.00 -0.361 N +ATOM 584 CE2 TRP A 261 12.935 51.263 -1.785 0.00 0.00 0.046 A +ATOM 585 CE3 TRP A 261 11.357 51.998 -0.099 0.00 0.00 -0.053 A +ATOM 586 CZ2 TRP A 261 12.737 49.923 -1.430 0.00 0.00 -0.038 A +ATOM 587 CZ3 TRP A 261 11.135 50.654 0.252 0.00 0.00 -0.062 A +ATOM 588 CH2 TRP A 261 11.830 49.620 -0.399 0.00 0.00 -0.060 A +ATOM 589 H TRP A 261 12.241 57.511 -0.672 0.00 0.00 0.164 HD +ATOM 590 HA TRP A 261 14.037 55.879 -2.302 0.00 0.00 0.064 H +ATOM 591 HB2 TRP A 261 12.876 55.092 -0.213 0.00 0.00 0.034 H +ATOM 592 HB3 TRP A 261 11.364 55.090 -1.105 0.00 0.00 0.034 H +ATOM 593 HD1 TRP A 261 14.229 53.947 -3.220 0.00 0.00 0.082 H +ATOM 594 HE1 TRP A 261 14.396 51.412 -3.338 0.00 0.00 0.166 HD +ATOM 595 HE3 TRP A 261 10.845 52.783 0.434 0.00 0.00 0.063 H +ATOM 596 HZ2 TRP A 261 13.298 49.141 -1.907 0.00 0.00 0.064 H +ATOM 597 HZ3 TRP A 261 10.450 50.416 1.054 0.00 0.00 0.062 H +ATOM 598 HH2 TRP A 261 11.685 48.598 -0.078 0.00 0.00 0.062 H +ATOM 599 N LYS A 262 12.995 56.627 -4.476 0.00 0.00 -0.343 N +ATOM 600 CA LYS A 262 12.494 57.071 -5.792 0.00 0.00 0.108 C +ATOM 601 C LYS A 262 11.376 56.188 -6.336 0.00 0.00 0.243 C +ATOM 602 O LYS A 262 10.339 56.687 -6.751 0.00 0.00 -0.273 OA +ATOM 603 CB LYS A 262 13.647 57.051 -6.808 0.00 0.00 -0.023 C +ATOM 604 CG LYS A 262 14.797 58.019 -6.499 0.00 0.00 -0.045 C +ATOM 605 CD LYS A 262 15.994 57.674 -7.395 0.00 0.00 -0.004 C +ATOM 606 CE LYS A 262 17.191 58.568 -7.068 0.00 0.00 0.074 C +ATOM 607 NZ LYS A 262 18.436 58.043 -7.678 0.00 0.00 -0.358 N +ATOM 608 H LYS A 262 13.989 56.744 -4.294 0.00 0.00 0.164 HD +ATOM 609 HA LYS A 262 12.091 58.081 -5.710 0.00 0.00 0.063 H +ATOM 610 HB2 LYS A 262 14.045 56.036 -6.854 0.00 0.00 0.029 H +ATOM 611 HB3 LYS A 262 13.250 57.299 -7.795 0.00 0.00 0.029 H +ATOM 612 HG2 LYS A 262 14.471 59.043 -6.685 0.00 0.00 0.027 H +ATOM 613 HG3 LYS A 262 15.100 57.931 -5.456 0.00 0.00 0.027 H +ATOM 614 HD2 LYS A 262 16.275 56.633 -7.215 0.00 0.00 0.032 H +ATOM 615 HD3 LYS A 262 15.720 57.793 -8.444 0.00 0.00 0.032 H +ATOM 616 HE2 LYS A 262 16.988 59.588 -7.405 0.00 0.00 0.092 H +ATOM 617 HE3 LYS A 262 17.310 58.597 -5.978 0.00 0.00 0.092 H +ATOM 618 HZ1 LYS A 262 19.226 58.621 -7.428 0.00 0.00 0.344 HD +ATOM 619 HZ2 LYS A 262 18.635 57.115 -7.291 0.00 0.00 0.344 HD +ATOM 620 HZ3 LYS A 262 18.366 57.961 -8.680 0.00 0.00 0.344 HD +ATOM 621 N LYS A 263 11.588 54.870 -6.280 0.00 0.00 -0.343 N +ATOM 622 CA LYS A 263 10.695 53.820 -6.797 0.00 0.00 0.108 C +ATOM 623 C LYS A 263 9.262 53.878 -6.252 0.00 0.00 0.243 C +ATOM 624 O LYS A 263 8.368 53.316 -6.873 0.00 0.00 -0.273 OA +ATOM 625 CB LYS A 263 11.366 52.483 -6.470 0.00 0.00 -0.023 C +ATOM 626 CG LYS A 263 10.707 51.252 -7.120 0.00 0.00 -0.045 C +ATOM 627 CD LYS A 263 11.523 49.976 -6.864 0.00 0.00 -0.004 C +ATOM 628 CE LYS A 263 12.878 50.067 -7.582 0.00 0.00 0.074 C +ATOM 629 NZ LYS A 263 13.889 49.115 -7.082 0.00 0.00 -0.358 N +ATOM 630 H LYS A 263 12.451 54.587 -5.845 0.00 0.00 0.164 HD +ATOM 631 HA LYS A 263 10.609 53.931 -7.879 0.00 0.00 0.063 H +ATOM 632 HB2 LYS A 263 12.396 52.566 -6.804 0.00 0.00 0.029 H +ATOM 633 HB3 LYS A 263 11.386 52.350 -5.389 0.00 0.00 0.029 H +ATOM 634 HG2 LYS A 263 9.709 51.110 -6.706 0.00 0.00 0.027 H +ATOM 635 HG3 LYS A 263 10.615 51.412 -8.195 0.00 0.00 0.027 H +ATOM 636 HD2 LYS A 263 11.670 49.859 -5.791 0.00 0.00 0.032 H +ATOM 637 HD3 LYS A 263 10.966 49.116 -7.239 0.00 0.00 0.032 H +ATOM 638 HE2 LYS A 263 12.724 49.943 -8.658 0.00 0.00 0.092 H +ATOM 639 HE3 LYS A 263 13.298 51.063 -7.434 0.00 0.00 0.092 H +ATOM 640 HZ1 LYS A 263 14.804 49.405 -7.435 0.00 0.00 0.344 HD +ATOM 641 HZ2 LYS A 263 14.050 49.282 -6.091 0.00 0.00 0.344 HD +ATOM 642 HZ3 LYS A 263 13.694 48.163 -7.345 0.00 0.00 0.344 HD +ATOM 643 N TYR A 264 9.054 54.556 -5.126 0.00 0.00 -0.342 N +ATOM 644 CA TYR A 264 7.758 54.693 -4.464 0.00 0.00 0.112 C +ATOM 645 C TYR A 264 7.422 56.150 -4.121 0.00 0.00 0.243 C +ATOM 646 O TYR A 264 6.428 56.390 -3.443 0.00 0.00 -0.273 OA +ATOM 647 CB TYR A 264 7.746 53.797 -3.215 0.00 0.00 0.002 C +ATOM 648 CG TYR A 264 8.154 52.363 -3.497 0.00 0.00 -0.045 A +ATOM 649 CD1 TYR A 264 9.498 51.976 -3.346 0.00 0.00 -0.055 A +ATOM 650 CD2 TYR A 264 7.204 51.436 -3.967 0.00 0.00 -0.055 A +ATOM 651 CE1 TYR A 264 9.896 50.668 -3.672 0.00 0.00 -0.020 A +ATOM 652 CE2 TYR A 264 7.597 50.123 -4.289 0.00 0.00 -0.020 A +ATOM 653 CZ TYR A 264 8.949 49.741 -4.151 0.00 0.00 0.115 A +ATOM 654 OH TYR A 264 9.344 48.483 -4.488 0.00 0.00 -0.508 OA +ATOM 655 H TYR A 264 9.849 54.987 -4.672 0.00 0.00 0.164 HD +ATOM 656 HA TYR A 264 6.971 54.346 -5.136 0.00 0.00 0.064 H +ATOM 657 HB2 TYR A 264 8.427 54.219 -2.473 0.00 0.00 0.034 H +ATOM 658 HB3 TYR A 264 6.745 53.803 -2.780 0.00 0.00 0.034 H +ATOM 659 HD1 TYR A 264 10.220 52.687 -2.968 0.00 0.00 0.063 H +ATOM 660 HD2 TYR A 264 6.174 51.744 -4.093 0.00 0.00 0.063 H +ATOM 661 HE1 TYR A 264 10.919 50.365 -3.533 0.00 0.00 0.066 H +ATOM 662 HE2 TYR A 264 6.866 49.425 -4.663 0.00 0.00 0.066 H +ATOM 663 HH TYR A 264 8.580 47.906 -4.550 0.00 0.00 0.293 HD +ATOM 664 N SER A 265 8.255 57.115 -4.538 0.00 0.00 -0.340 N +ATOM 665 CA SER A 265 8.145 58.530 -4.142 0.00 0.00 0.131 C +ATOM 666 C SER A 265 8.038 58.722 -2.620 0.00 0.00 0.245 C +ATOM 667 O SER A 265 7.426 59.676 -2.150 0.00 0.00 -0.273 OA +ATOM 668 CB SER A 265 6.986 59.205 -4.883 0.00 0.00 0.072 C +ATOM 669 OG SER A 265 7.144 59.054 -6.283 0.00 0.00 -0.394 OA +ATOM 670 H SER A 265 8.973 56.875 -5.207 0.00 0.00 0.164 HD +ATOM 671 HA SER A 265 9.061 59.030 -4.451 0.00 0.00 0.066 H +ATOM 672 HB2 SER A 265 6.044 58.752 -4.573 0.00 0.00 0.059 H +ATOM 673 HB3 SER A 265 6.964 60.267 -4.637 0.00 0.00 0.059 H +ATOM 674 HG SER A 265 6.305 59.265 -6.700 0.00 0.00 0.210 HD +ATOM 675 N LEU A 266 8.602 57.788 -1.848 0.00 0.00 -0.342 N +ATOM 676 CA LEU A 266 8.426 57.695 -0.401 0.00 0.00 0.108 C +ATOM 677 C LEU A 266 9.556 58.423 0.329 0.00 0.00 0.243 C +ATOM 678 O LEU A 266 10.726 58.101 0.114 0.00 0.00 -0.273 OA +ATOM 679 CB LEU A 266 8.353 56.203 -0.020 0.00 0.00 -0.021 C +ATOM 680 CG LEU A 266 8.129 55.931 1.479 0.00 0.00 -0.045 C +ATOM 681 CD1 LEU A 266 6.725 56.343 1.919 0.00 0.00 -0.063 C +ATOM 682 CD2 LEU A 266 8.310 54.442 1.765 0.00 0.00 -0.063 C +ATOM 683 H LEU A 266 9.111 57.049 -2.305 0.00 0.00 0.164 HD +ATOM 684 HA LEU A 266 7.479 58.167 -0.133 0.00 0.00 0.063 H +ATOM 685 HB2 LEU A 266 7.546 55.734 -0.586 0.00 0.00 0.030 H +ATOM 686 HB3 LEU A 266 9.288 55.731 -0.317 0.00 0.00 0.030 H +ATOM 687 HG LEU A 266 8.864 56.475 2.066 0.00 0.00 0.030 H +ATOM 688 HD11 LEU A 266 6.589 56.103 2.973 0.00 0.00 0.023 H +ATOM 689 HD12 LEU A 266 6.593 57.417 1.804 0.00 0.00 0.023 H +ATOM 690 HD13 LEU A 266 5.972 55.820 1.332 0.00 0.00 0.023 H +ATOM 691 HD21 LEU A 266 8.135 54.253 2.824 0.00 0.00 0.023 H +ATOM 692 HD22 LEU A 266 7.610 53.854 1.173 0.00 0.00 0.023 H +ATOM 693 HD23 LEU A 266 9.330 54.150 1.530 0.00 0.00 0.023 H +ATOM 694 N THR A 267 9.221 59.364 1.210 0.00 0.00 -0.340 N +ATOM 695 CA THR A 267 10.197 59.952 2.138 0.00 0.00 0.134 C +ATOM 696 C THR A 267 10.574 58.927 3.209 0.00 0.00 0.245 C +ATOM 697 O THR A 267 9.705 58.277 3.788 0.00 0.00 -0.273 OA +ATOM 698 CB THR A 267 9.674 61.242 2.784 0.00 0.00 0.080 C +ATOM 699 OG1 THR A 267 9.338 62.175 1.781 0.00 0.00 -0.391 OA +ATOM 700 CG2 THR A 267 10.722 61.921 3.662 0.00 0.00 -0.036 C +ATOM 701 H THR A 267 8.252 59.625 1.315 0.00 0.00 0.164 HD +ATOM 702 HA THR A 267 11.089 60.212 1.575 0.00 0.00 0.066 H +ATOM 703 HB THR A 267 8.787 61.023 3.380 0.00 0.00 0.062 H +ATOM 704 HG1 THR A 267 8.975 62.938 2.241 0.00 0.00 0.211 HD +ATOM 705 HG21 THR A 267 10.341 62.870 4.041 0.00 0.00 0.026 H +ATOM 706 HG22 THR A 267 10.960 61.294 4.520 0.00 0.00 0.026 H +ATOM 707 HG23 THR A 267 11.630 62.102 3.089 0.00 0.00 0.026 H +ATOM 708 N VAL A 268 11.868 58.767 3.471 0.00 0.00 -0.342 N +ATOM 709 CA VAL A 268 12.430 57.775 4.400 0.00 0.00 0.110 C +ATOM 710 C VAL A 268 13.492 58.413 5.290 0.00 0.00 0.243 C +ATOM 711 O VAL A 268 14.076 59.436 4.931 0.00 0.00 -0.273 OA +ATOM 712 CB VAL A 268 13.004 56.551 3.655 0.00 0.00 -0.018 C +ATOM 713 CG1 VAL A 268 11.925 55.806 2.859 0.00 0.00 -0.060 C +ATOM 714 CG2 VAL A 268 14.160 56.895 2.704 0.00 0.00 -0.060 C +ATOM 715 H VAL A 268 12.524 59.376 2.995 0.00 0.00 0.164 HD +ATOM 716 HA VAL A 268 11.643 57.412 5.061 0.00 0.00 0.063 H +ATOM 717 HB VAL A 268 13.394 55.859 4.398 0.00 0.00 0.032 H +ATOM 718 HG11 VAL A 268 12.331 54.872 2.474 0.00 0.00 0.023 H +ATOM 719 HG12 VAL A 268 11.086 55.580 3.517 0.00 0.00 0.023 H +ATOM 720 HG13 VAL A 268 11.571 56.415 2.029 0.00 0.00 0.023 H +ATOM 721 HG21 VAL A 268 14.569 55.980 2.277 0.00 0.00 0.023 H +ATOM 722 HG22 VAL A 268 13.803 57.535 1.900 0.00 0.00 0.023 H +ATOM 723 HG23 VAL A 268 14.951 57.405 3.249 0.00 0.00 0.023 H +ATOM 724 N ALA A 269 13.771 57.799 6.437 0.00 0.00 -0.343 N +ATOM 725 CA ALA A 269 14.941 58.123 7.246 0.00 0.00 0.105 C +ATOM 726 C ALA A 269 16.067 57.134 6.916 0.00 0.00 0.242 C +ATOM 727 O ALA A 269 15.836 55.925 6.857 0.00 0.00 -0.273 OA +ATOM 728 CB ALA A 269 14.549 58.093 8.726 0.00 0.00 -0.036 C +ATOM 729 H ALA A 269 13.284 56.936 6.661 0.00 0.00 0.164 HD +ATOM 730 HA ALA A 269 15.289 59.131 7.016 0.00 0.00 0.063 H +ATOM 731 HB1 ALA A 269 15.410 58.348 9.343 0.00 0.00 0.026 H +ATOM 732 HB2 ALA A 269 13.750 58.811 8.911 0.00 0.00 0.026 H +ATOM 733 HB3 ALA A 269 14.199 57.097 8.998 0.00 0.00 0.026 H +ATOM 734 N VAL A 270 17.282 57.640 6.695 0.00 0.00 -0.342 N +ATOM 735 CA VAL A 270 18.464 56.821 6.393 0.00 0.00 0.110 C +ATOM 736 C VAL A 270 19.544 57.084 7.429 0.00 0.00 0.243 C +ATOM 737 O VAL A 270 20.197 58.129 7.400 0.00 0.00 -0.273 OA +ATOM 738 CB VAL A 270 18.994 57.072 4.970 0.00 0.00 -0.018 C +ATOM 739 CG1 VAL A 270 20.162 56.128 4.652 0.00 0.00 -0.060 C +ATOM 740 CG2 VAL A 270 17.901 56.864 3.919 0.00 0.00 -0.060 C +ATOM 741 H VAL A 270 17.387 58.651 6.690 0.00 0.00 0.164 HD +ATOM 742 HA VAL A 270 18.197 55.766 6.455 0.00 0.00 0.063 H +ATOM 743 HB VAL A 270 19.344 58.101 4.886 0.00 0.00 0.032 H +ATOM 744 HG11 VAL A 270 20.472 56.251 3.615 0.00 0.00 0.023 H +ATOM 745 HG12 VAL A 270 21.017 56.356 5.288 0.00 0.00 0.023 H +ATOM 746 HG13 VAL A 270 19.864 55.096 4.817 0.00 0.00 0.023 H +ATOM 747 HG21 VAL A 270 18.342 56.960 2.930 0.00 0.00 0.023 H +ATOM 748 HG22 VAL A 270 17.453 55.879 4.031 0.00 0.00 0.023 H +ATOM 749 HG23 VAL A 270 17.136 57.631 4.032 0.00 0.00 0.023 H +ATOM 750 N LYS A 271 19.745 56.136 8.347 0.00 0.00 -0.343 N +ATOM 751 CA LYS A 271 20.912 56.136 9.234 0.00 0.00 0.108 C +ATOM 752 C LYS A 271 22.115 55.629 8.449 0.00 0.00 0.243 C +ATOM 753 O LYS A 271 22.018 54.616 7.755 0.00 0.00 -0.273 OA +ATOM 754 CB LYS A 271 20.623 55.281 10.474 0.00 0.00 -0.023 C +ATOM 755 CG LYS A 271 21.717 55.390 11.550 0.00 0.00 -0.045 C +ATOM 756 CD LYS A 271 21.326 54.537 12.764 0.00 0.00 -0.004 C +ATOM 757 CE LYS A 271 22.304 54.692 13.931 0.00 0.00 0.074 C +ATOM 758 NZ LYS A 271 21.832 53.891 15.085 0.00 0.00 -0.358 N +ATOM 759 H LYS A 271 19.202 55.278 8.268 0.00 0.00 0.164 HD +ATOM 760 HA LYS A 271 21.119 57.157 9.554 0.00 0.00 0.063 H +ATOM 761 HB2 LYS A 271 19.676 55.610 10.907 0.00 0.00 0.029 H +ATOM 762 HB3 LYS A 271 20.513 54.240 10.172 0.00 0.00 0.029 H +ATOM 763 HG2 LYS A 271 22.668 55.043 11.153 0.00 0.00 0.027 H +ATOM 764 HG3 LYS A 271 21.828 56.429 11.858 0.00 0.00 0.027 H +ATOM 765 HD2 LYS A 271 20.330 54.833 13.100 0.00 0.00 0.032 H +ATOM 766 HD3 LYS A 271 21.284 53.485 12.469 0.00 0.00 0.032 H +ATOM 767 HE2 LYS A 271 23.291 54.343 13.618 0.00 0.00 0.092 H +ATOM 768 HE3 LYS A 271 22.365 55.748 14.206 0.00 0.00 0.092 H +ATOM 769 HZ1 LYS A 271 22.418 53.947 15.900 0.00 0.00 0.344 HD +ATOM 770 HZ2 LYS A 271 20.866 54.068 15.331 0.00 0.00 0.344 HD +ATOM 771 HZ3 LYS A 271 21.806 52.890 14.847 0.00 0.00 0.344 HD +ATOM 772 N THR A 272 23.242 56.319 8.573 0.00 0.00 -0.340 N +ATOM 773 CA THR A 272 24.518 55.921 7.970 0.00 0.00 0.134 C +ATOM 774 C THR A 272 25.627 55.896 9.009 0.00 0.00 0.245 C +ATOM 775 O THR A 272 25.484 56.413 10.121 0.00 0.00 -0.273 OA +ATOM 776 CB THR A 272 24.860 56.785 6.739 0.00 0.00 0.080 C +ATOM 777 OG1 THR A 272 26.013 56.336 6.057 0.00 0.00 -0.391 OA +ATOM 778 CG2 THR A 272 25.121 58.248 7.079 0.00 0.00 -0.036 C +ATOM 779 H THR A 272 23.238 57.151 9.156 0.00 0.00 0.164 HD +ATOM 780 HA THR A 272 24.414 54.901 7.621 0.00 0.00 0.066 H +ATOM 781 HB THR A 272 24.018 56.733 6.048 0.00 0.00 0.062 H +ATOM 782 HG1 THR A 272 26.790 56.750 6.457 0.00 0.00 0.211 HD +ATOM 783 HG21 THR A 272 25.290 58.808 6.159 0.00 0.00 0.026 H +ATOM 784 HG22 THR A 272 24.252 58.665 7.583 0.00 0.00 0.026 H +ATOM 785 HG23 THR A 272 25.998 58.342 7.721 0.00 0.00 0.026 H +ATOM 786 N LEU A 273 26.744 55.270 8.657 0.00 0.00 -0.342 N +ATOM 787 CA LEU A 273 27.964 55.324 9.447 0.00 0.00 0.108 C +ATOM 788 C LEU A 273 28.848 56.490 8.981 0.00 0.00 0.243 C +ATOM 789 O LEU A 273 28.894 56.782 7.788 0.00 0.00 -0.273 OA +ATOM 790 CB LEU A 273 28.633 53.943 9.386 0.00 0.00 -0.021 C +ATOM 791 CG LEU A 273 29.585 53.633 10.550 0.00 0.00 -0.045 C +ATOM 792 CD1 LEU A 273 28.929 53.814 11.922 0.00 0.00 -0.063 C +ATOM 793 CD2 LEU A 273 30.013 52.173 10.444 0.00 0.00 -0.063 C +ATOM 794 H LEU A 273 26.784 54.858 7.732 0.00 0.00 0.164 HD +ATOM 795 HA LEU A 273 27.672 55.526 10.473 0.00 0.00 0.063 H +ATOM 796 HB2 LEU A 273 27.848 53.183 9.393 0.00 0.00 0.030 H +ATOM 797 HB3 LEU A 273 29.172 53.852 8.442 0.00 0.00 0.030 H +ATOM 798 HG LEU A 273 30.466 54.271 10.489 0.00 0.00 0.030 H +ATOM 799 HD11 LEU A 273 29.563 53.375 12.689 0.00 0.00 0.023 H +ATOM 800 HD12 LEU A 273 28.807 54.868 12.154 0.00 0.00 0.023 H +ATOM 801 HD13 LEU A 273 27.963 53.311 11.940 0.00 0.00 0.023 H +ATOM 802 HD21 LEU A 273 30.751 51.952 11.213 0.00 0.00 0.023 H +ATOM 803 HD22 LEU A 273 29.154 51.513 10.564 0.00 0.00 0.023 H +ATOM 804 HD23 LEU A 273 30.468 52.001 9.469 0.00 0.00 0.023 H +ATOM 805 N LYS A 274 29.507 57.163 9.933 0.00 0.00 -0.343 N +ATOM 806 CA LYS A 274 30.471 58.243 9.666 0.00 0.00 0.108 C +ATOM 807 C LYS A 274 31.664 57.664 8.899 0.00 0.00 0.243 C +ATOM 808 O LYS A 274 31.909 56.467 9.045 0.00 0.00 -0.273 OA +ATOM 809 CB LYS A 274 31.027 58.884 10.958 0.00 0.00 -0.023 C +ATOM 810 CG LYS A 274 30.110 59.213 12.147 0.00 0.00 -0.045 C +ATOM 811 CD LYS A 274 29.611 57.985 12.928 0.00 0.00 -0.004 C +ATOM 812 CE LYS A 274 28.954 58.398 14.245 0.00 0.00 0.074 C +ATOM 813 NZ LYS A 274 28.553 57.205 15.027 0.00 0.00 -0.358 N +ATOM 814 H LYS A 274 29.485 56.777 10.857 0.00 0.00 0.164 HD +ATOM 815 HA LYS A 274 29.999 59.002 9.034 0.00 0.00 0.063 H +ATOM 816 HB2 LYS A 274 31.811 58.240 11.336 0.00 0.00 0.029 H +ATOM 817 HB3 LYS A 274 31.511 59.816 10.660 0.00 0.00 0.029 H +ATOM 818 HG2 LYS A 274 30.692 59.827 12.834 0.00 0.00 0.027 H +ATOM 819 HG3 LYS A 274 29.277 59.817 11.810 0.00 0.00 0.027 H +ATOM 820 HD2 LYS A 274 28.870 57.444 12.346 0.00 0.00 0.032 H +ATOM 821 HD3 LYS A 274 30.458 57.329 13.136 0.00 0.00 0.032 H +ATOM 822 HE2 LYS A 274 29.676 58.986 14.816 0.00 0.00 0.092 H +ATOM 823 HE3 LYS A 274 28.087 59.026 14.027 0.00 0.00 0.092 H +ATOM 824 HZ1 LYS A 274 28.171 57.432 15.932 0.00 0.00 0.344 HD +ATOM 825 HZ2 LYS A 274 27.914 56.611 14.522 0.00 0.00 0.344 HD +ATOM 826 HZ3 LYS A 274 29.365 56.607 15.223 0.00 0.00 0.344 HD +ATOM 827 N GLU A 275 32.427 58.523 8.227 0.00 0.00 -0.343 N +ATOM 828 CA GLU A 275 33.636 58.223 7.442 0.00 0.00 0.108 C +ATOM 829 C GLU A 275 34.527 57.160 8.118 0.00 0.00 0.243 C +ATOM 830 O GLU A 275 35.354 57.476 8.971 0.00 0.00 -0.273 OA +ATOM 831 CB GLU A 275 34.439 59.523 7.183 0.00 0.00 -0.013 C +ATOM 832 CG GLU A 275 33.662 60.824 6.902 0.00 0.00 0.048 C +ATOM 833 CD GLU A 275 32.572 60.710 5.832 0.00 0.00 0.303 C +ATOM 834 OE1 GLU A 275 31.519 60.114 6.155 0.00 0.00 -0.252 OA +ATOM 835 OE2 GLU A 275 32.773 61.272 4.733 0.00 0.00 -0.481 OA +ATOM 836 H GLU A 275 31.995 59.411 7.995 0.00 0.00 0.164 HD +ATOM 837 HA GLU A 275 33.315 57.833 6.475 0.00 0.00 0.063 H +ATOM 838 HB2 GLU A 275 35.062 59.738 8.050 0.00 0.00 0.030 H +ATOM 839 HB3 GLU A 275 35.111 59.335 6.345 0.00 0.00 0.030 H +ATOM 840 HG2 GLU A 275 33.199 61.154 7.835 0.00 0.00 0.039 H +ATOM 841 HG3 GLU A 275 34.381 61.596 6.621 0.00 0.00 0.039 H +ATOM 842 N ASP A 276 34.287 55.887 7.794 0.00 0.00 -0.342 N +ATOM 843 CA ASP A 276 34.974 54.699 8.304 0.00 0.00 0.118 C +ATOM 844 C ASP A 276 35.288 54.716 9.817 0.00 0.00 0.243 C +ATOM 845 O ASP A 276 36.437 54.735 10.258 0.00 0.00 -0.273 OA +ATOM 846 CB ASP A 276 36.167 54.396 7.390 0.00 0.00 0.075 C +ATOM 847 CG ASP A 276 35.764 54.243 5.912 0.00 0.00 0.305 C +ATOM 848 OD1 ASP A 276 36.692 54.206 5.076 0.00 0.00 -0.252 OA +ATOM 849 OD2 ASP A 276 34.547 54.121 5.622 0.00 0.00 -0.481 OA +ATOM 850 H ASP A 276 33.663 55.707 7.017 0.00 0.00 0.164 HD +ATOM 851 HA ASP A 276 34.286 53.865 8.166 0.00 0.00 0.064 H +ATOM 852 HB2 ASP A 276 36.900 55.200 7.476 0.00 0.00 0.041 H +ATOM 853 HB3 ASP A 276 36.639 53.469 7.718 0.00 0.00 0.041 H +ATOM 854 N THR A 277 34.241 54.707 10.648 0.00 0.00 -0.340 N +ATOM 855 CA THR A 277 34.372 54.686 12.119 0.00 0.00 0.134 C +ATOM 856 C THR A 277 34.391 53.274 12.714 0.00 0.00 0.245 C +ATOM 857 O THR A 277 33.725 52.369 12.218 0.00 0.00 -0.273 OA +ATOM 858 CB THR A 277 33.278 55.549 12.752 0.00 0.00 0.080 C +ATOM 859 OG1 THR A 277 33.497 56.875 12.351 0.00 0.00 -0.391 OA +ATOM 860 CG2 THR A 277 33.294 55.585 14.282 0.00 0.00 -0.036 C +ATOM 861 H THR A 277 33.324 54.733 10.224 0.00 0.00 0.164 HD +ATOM 862 HA THR A 277 35.325 55.149 12.373 0.00 0.00 0.066 H +ATOM 863 HB THR A 277 32.299 55.219 12.400 0.00 0.00 0.062 H +ATOM 864 HG1 THR A 277 33.726 56.859 11.407 0.00 0.00 0.211 HD +ATOM 865 HG21 THR A 277 32.565 56.314 14.633 0.00 0.00 0.026 H +ATOM 866 HG22 THR A 277 33.005 54.617 14.683 0.00 0.00 0.026 H +ATOM 867 HG23 THR A 277 34.284 55.861 14.644 0.00 0.00 0.026 H +ATOM 868 N MET A 278 35.082 53.107 13.850 0.00 0.00 -0.342 N +ATOM 869 CA MET A 278 35.232 51.865 14.639 0.00 0.00 0.109 C +ATOM 870 C MET A 278 33.934 51.304 15.275 0.00 0.00 0.243 C +ATOM 871 O MET A 278 33.974 50.668 16.323 0.00 0.00 -0.273 OA +ATOM 872 CB MET A 278 36.281 52.085 15.745 0.00 0.00 -0.015 C +ATOM 873 CG MET A 278 37.614 52.670 15.269 0.00 0.00 -0.005 C +ATOM 874 SD MET A 278 38.694 53.195 16.629 0.00 0.00 -0.165 SA +ATOM 875 CE MET A 278 37.824 54.686 17.191 0.00 0.00 -0.018 C +ATOM 876 H MET A 278 35.593 53.913 14.174 0.00 0.00 0.164 HD +ATOM 877 HA MET A 278 35.604 51.100 13.959 0.00 0.00 0.063 H +ATOM 878 HB2 MET A 278 35.848 52.751 16.491 0.00 0.00 0.030 H +ATOM 879 HB3 MET A 278 36.489 51.132 16.233 0.00 0.00 0.030 H +ATOM 880 HG2 MET A 278 38.128 51.909 14.682 0.00 0.00 0.038 H +ATOM 881 HG3 MET A 278 37.445 53.534 14.628 0.00 0.00 0.038 H +ATOM 882 HE1 MET A 278 38.410 55.167 17.974 0.00 0.00 0.034 H +ATOM 883 HE2 MET A 278 37.704 55.375 16.355 0.00 0.00 0.034 H +ATOM 884 HE3 MET A 278 36.846 54.421 17.591 0.00 0.00 0.034 H +ATOM 885 N GLU A 279 32.773 51.560 14.680 0.00 0.00 -0.343 N +ATOM 886 CA GLU A 279 31.442 51.195 15.182 0.00 0.00 0.108 C +ATOM 887 C GLU A 279 30.688 50.271 14.207 0.00 0.00 0.243 C +ATOM 888 O GLU A 279 29.506 49.999 14.401 0.00 0.00 -0.273 OA +ATOM 889 CB GLU A 279 30.658 52.486 15.464 0.00 0.00 -0.013 C +ATOM 890 CG GLU A 279 31.183 53.286 16.670 0.00 0.00 0.048 C +ATOM 891 CD GLU A 279 30.515 54.668 16.773 0.00 0.00 0.303 C +ATOM 892 OE1 GLU A 279 30.287 55.318 15.723 0.00 0.00 -0.252 OA +ATOM 893 OE2 GLU A 279 30.239 55.143 17.897 0.00 0.00 -0.481 OA +ATOM 894 H GLU A 279 32.812 52.049 13.795 0.00 0.00 0.164 HD +ATOM 895 HA GLU A 279 31.533 50.640 16.118 0.00 0.00 0.063 H +ATOM 896 HB2 GLU A 279 30.728 53.105 14.571 0.00 0.00 0.030 H +ATOM 897 HB3 GLU A 279 29.608 52.256 15.643 0.00 0.00 0.030 H +ATOM 898 HG2 GLU A 279 30.999 52.711 17.579 0.00 0.00 0.039 H +ATOM 899 HG3 GLU A 279 32.261 53.429 16.582 0.00 0.00 0.039 H +ATOM 900 N VAL A 280 31.362 49.776 13.158 0.00 0.00 -0.342 N +ATOM 901 CA VAL A 280 30.779 48.881 12.142 0.00 0.00 0.110 C +ATOM 902 C VAL A 280 30.093 47.668 12.771 0.00 0.00 0.243 C +ATOM 903 O VAL A 280 28.965 47.352 12.405 0.00 0.00 -0.273 OA +ATOM 904 CB VAL A 280 31.860 48.402 11.151 0.00 0.00 -0.018 C +ATOM 905 CG1 VAL A 280 31.312 47.325 10.215 0.00 0.00 -0.060 C +ATOM 906 CG2 VAL A 280 32.392 49.549 10.286 0.00 0.00 -0.060 C +ATOM 907 H VAL A 280 32.324 50.060 13.043 0.00 0.00 0.164 HD +ATOM 908 HA VAL A 280 30.015 49.425 11.588 0.00 0.00 0.063 H +ATOM 909 HB VAL A 280 32.695 47.979 11.710 0.00 0.00 0.032 H +ATOM 910 HG11 VAL A 280 31.992 47.162 9.378 0.00 0.00 0.023 H +ATOM 911 HG12 VAL A 280 31.200 46.380 10.749 0.00 0.00 0.023 H +ATOM 912 HG13 VAL A 280 30.337 47.646 9.863 0.00 0.00 0.023 H +ATOM 913 HG21 VAL A 280 33.207 49.186 9.659 0.00 0.00 0.023 H +ATOM 914 HG22 VAL A 280 31.600 49.933 9.645 0.00 0.00 0.023 H +ATOM 915 HG23 VAL A 280 32.778 50.351 10.912 0.00 0.00 0.023 H +ATOM 916 N GLU A 281 30.761 47.014 13.724 0.00 0.00 -0.342 N +ATOM 917 CA GLU A 281 30.241 45.830 14.417 0.00 0.00 0.108 C +ATOM 918 C GLU A 281 28.892 46.117 15.096 0.00 0.00 0.243 C +ATOM 919 O GLU A 281 27.924 45.378 14.926 0.00 0.00 -0.273 OA +ATOM 920 CB GLU A 281 31.298 45.373 15.440 0.00 0.00 -0.013 C +ATOM 921 CG GLU A 281 30.893 44.132 16.250 0.00 0.00 0.048 C +ATOM 922 CD GLU A 281 30.541 42.926 15.367 0.00 0.00 0.303 C +ATOM 923 OE1 GLU A 281 31.248 42.727 14.353 0.00 0.00 -0.252 OA +ATOM 924 OE2 GLU A 281 29.587 42.200 15.728 0.00 0.00 -0.481 OA +ATOM 925 H GLU A 281 31.680 47.338 13.974 0.00 0.00 0.164 HD +ATOM 926 HA GLU A 281 30.081 45.028 13.694 0.00 0.00 0.063 H +ATOM 927 HB2 GLU A 281 32.230 45.162 14.915 0.00 0.00 0.030 H +ATOM 928 HB3 GLU A 281 31.494 46.189 16.139 0.00 0.00 0.030 H +ATOM 929 HG2 GLU A 281 31.723 43.866 16.907 0.00 0.00 0.039 H +ATOM 930 HG3 GLU A 281 30.045 44.387 16.888 0.00 0.00 0.039 H +ATOM 931 N GLU A 282 28.795 47.247 15.802 0.00 0.00 -0.343 N +ATOM 932 CA GLU A 282 27.563 47.634 16.492 0.00 0.00 0.108 C +ATOM 933 C GLU A 282 26.461 48.046 15.501 0.00 0.00 0.243 C +ATOM 934 O GLU A 282 25.297 47.685 15.672 0.00 0.00 -0.273 OA +ATOM 935 CB GLU A 282 27.867 48.753 17.504 0.00 0.00 -0.013 C +ATOM 936 CG GLU A 282 26.920 48.694 18.713 0.00 0.00 0.048 C +ATOM 937 CD GLU A 282 27.134 47.428 19.568 0.00 0.00 0.303 C +ATOM 938 OE1 GLU A 282 28.284 47.201 20.001 0.00 0.00 -0.252 OA +ATOM 939 OE2 GLU A 282 26.154 46.679 19.813 0.00 0.00 -0.481 OA +ATOM 940 H GLU A 282 29.593 47.858 15.861 0.00 0.00 0.164 HD +ATOM 941 HA GLU A 282 27.197 46.760 17.031 0.00 0.00 0.063 H +ATOM 942 HB2 GLU A 282 28.892 48.661 17.863 0.00 0.00 0.030 H +ATOM 943 HB3 GLU A 282 27.777 49.724 17.016 0.00 0.00 0.030 H +ATOM 944 HG2 GLU A 282 27.096 49.575 19.332 0.00 0.00 0.039 H +ATOM 945 HG3 GLU A 282 25.889 48.743 18.361 0.00 0.00 0.039 H +ATOM 946 N PHE A 283 26.826 48.745 14.419 0.00 0.00 -0.342 N +ATOM 947 CA PHE A 283 25.897 49.139 13.354 0.00 0.00 0.112 C +ATOM 948 C PHE A 283 25.272 47.919 12.656 0.00 0.00 0.243 C +ATOM 949 O PHE A 283 24.052 47.834 12.502 0.00 0.00 -0.273 OA +ATOM 950 CB PHE A 283 26.643 50.031 12.348 0.00 0.00 0.002 C +ATOM 951 CG PHE A 283 25.762 50.661 11.284 0.00 0.00 -0.045 A +ATOM 952 CD1 PHE A 283 25.321 51.987 11.436 0.00 0.00 -0.059 A +ATOM 953 CD2 PHE A 283 25.387 49.934 10.138 0.00 0.00 -0.059 A +ATOM 954 CE1 PHE A 283 24.537 52.590 10.438 0.00 0.00 -0.062 A +ATOM 955 CE2 PHE A 283 24.581 50.528 9.153 0.00 0.00 -0.062 A +ATOM 956 CZ PHE A 283 24.166 51.862 9.296 0.00 0.00 -0.062 A +ATOM 957 H PHE A 283 27.804 49.001 14.327 0.00 0.00 0.164 HD +ATOM 958 HA PHE A 283 25.080 49.712 13.796 0.00 0.00 0.064 H +ATOM 959 HB2 PHE A 283 27.143 50.828 12.901 0.00 0.00 0.034 H +ATOM 960 HB3 PHE A 283 27.421 49.449 11.853 0.00 0.00 0.034 H +ATOM 961 HD1 PHE A 283 25.596 52.547 12.317 0.00 0.00 0.063 H +ATOM 962 HD2 PHE A 283 25.702 48.912 10.025 0.00 0.00 0.063 H +ATOM 963 HE1 PHE A 283 24.229 53.617 10.542 0.00 0.00 0.062 H +ATOM 964 HE2 PHE A 283 24.268 49.956 8.292 0.00 0.00 0.062 H +ATOM 965 HZ PHE A 283 23.562 52.329 8.531 0.00 0.00 0.062 H +ATOM 966 N LEU A 284 26.094 46.941 12.258 0.00 0.00 -0.343 N +ATOM 967 CA LEU A 284 25.619 45.694 11.647 0.00 0.00 0.108 C +ATOM 968 C LEU A 284 24.746 44.896 12.619 0.00 0.00 0.243 C +ATOM 969 O LEU A 284 23.751 44.302 12.196 0.00 0.00 -0.273 OA +ATOM 970 CB LEU A 284 26.818 44.842 11.183 0.00 0.00 -0.021 C +ATOM 971 CG LEU A 284 27.156 45.007 9.693 0.00 0.00 -0.045 C +ATOM 972 CD1 LEU A 284 27.512 46.439 9.315 0.00 0.00 -0.063 C +ATOM 973 CD2 LEU A 284 28.329 44.103 9.325 0.00 0.00 -0.063 C +ATOM 974 H LEU A 284 27.091 47.046 12.433 0.00 0.00 0.164 HD +ATOM 975 HA LEU A 284 24.989 45.933 10.789 0.00 0.00 0.063 H +ATOM 976 HB2 LEU A 284 27.694 45.064 11.794 0.00 0.00 0.030 H +ATOM 977 HB3 LEU A 284 26.578 43.790 11.343 0.00 0.00 0.030 H +ATOM 978 HG LEU A 284 26.293 44.702 9.102 0.00 0.00 0.030 H +ATOM 979 HD11 LEU A 284 27.828 46.471 8.274 0.00 0.00 0.023 H +ATOM 980 HD12 LEU A 284 26.638 47.069 9.427 0.00 0.00 0.023 H +ATOM 981 HD13 LEU A 284 28.305 46.802 9.961 0.00 0.00 0.023 H +ATOM 982 HD21 LEU A 284 28.539 44.184 8.260 0.00 0.00 0.023 H +ATOM 983 HD22 LEU A 284 29.213 44.392 9.894 0.00 0.00 0.023 H +ATOM 984 HD23 LEU A 284 28.082 43.069 9.559 0.00 0.00 0.023 H +ATOM 985 N LYS A 285 25.078 44.897 13.913 0.00 0.00 -0.343 N +ATOM 986 CA LYS A 285 24.259 44.243 14.935 0.00 0.00 0.108 C +ATOM 987 C LYS A 285 22.888 44.896 15.096 0.00 0.00 0.243 C +ATOM 988 O LYS A 285 21.897 44.177 15.212 0.00 0.00 -0.273 OA +ATOM 989 CB LYS A 285 25.037 44.237 16.246 0.00 0.00 -0.023 C +ATOM 990 CG LYS A 285 24.275 43.456 17.318 0.00 0.00 -0.045 C +ATOM 991 CD LYS A 285 25.134 43.438 18.569 0.00 0.00 -0.004 C +ATOM 992 CE LYS A 285 24.434 42.681 19.687 0.00 0.00 0.074 C +ATOM 993 NZ LYS A 285 25.294 42.768 20.884 0.00 0.00 -0.358 N +ATOM 994 H LYS A 285 25.949 45.343 14.195 0.00 0.00 0.164 HD +ATOM 995 HA LYS A 285 24.087 43.213 14.625 0.00 0.00 0.063 H +ATOM 996 HB2 LYS A 285 26.009 43.767 16.079 0.00 0.00 0.029 H +ATOM 997 HB3 LYS A 285 25.199 45.260 16.587 0.00 0.00 0.029 H +ATOM 998 HG2 LYS A 285 23.325 43.942 17.546 0.00 0.00 0.027 H +ATOM 999 HG3 LYS A 285 24.094 42.435 16.977 0.00 0.00 0.027 H +ATOM 1000 HD2 LYS A 285 26.094 42.966 18.343 0.00 0.00 0.032 H +ATOM 1001 HD3 LYS A 285 25.316 44.468 18.882 0.00 0.00 0.032 H +ATOM 1002 HE2 LYS A 285 23.463 43.150 19.872 0.00 0.00 0.092 H +ATOM 1003 HE3 LYS A 285 24.282 41.642 19.379 0.00 0.00 0.092 H +ATOM 1004 HZ1 LYS A 285 24.869 42.336 21.688 0.00 0.00 0.344 HD +ATOM 1005 HZ2 LYS A 285 26.193 42.348 20.683 0.00 0.00 0.344 HD +ATOM 1006 HZ3 LYS A 285 25.483 43.753 21.067 0.00 0.00 0.344 HD +ATOM 1007 N GLU A 286 22.809 46.224 15.070 0.00 0.00 -0.343 N +ATOM 1008 CA GLU A 286 21.538 46.956 15.085 0.00 0.00 0.108 C +ATOM 1009 C GLU A 286 20.684 46.554 13.875 0.00 0.00 0.243 C +ATOM 1010 O GLU A 286 19.532 46.139 14.027 0.00 0.00 -0.273 OA +ATOM 1011 CB GLU A 286 21.834 48.465 15.102 0.00 0.00 -0.013 C +ATOM 1012 CG GLU A 286 20.627 49.348 15.463 0.00 0.00 0.048 C +ATOM 1013 CD GLU A 286 20.896 50.822 15.112 0.00 0.00 0.303 C +ATOM 1014 OE1 GLU A 286 22.073 51.246 15.091 0.00 0.00 -0.252 OA +ATOM 1015 OE2 GLU A 286 19.959 51.608 14.856 0.00 0.00 -0.481 OA +ATOM 1016 H GLU A 286 23.675 46.760 15.041 0.00 0.00 0.164 HD +ATOM 1017 HA GLU A 286 20.982 46.701 15.988 0.00 0.00 0.063 H +ATOM 1018 HB2 GLU A 286 22.624 48.660 15.829 0.00 0.00 0.030 H +ATOM 1019 HB3 GLU A 286 22.207 48.757 14.120 0.00 0.00 0.030 H +ATOM 1020 HG2 GLU A 286 19.741 49.001 14.940 0.00 0.00 0.039 H +ATOM 1021 HG3 GLU A 286 20.430 49.253 16.532 0.00 0.00 0.039 H +ATOM 1022 N ALA A 287 21.281 46.581 12.677 0.00 0.00 -0.343 N +ATOM 1023 CA ALA A 287 20.635 46.153 11.439 0.00 0.00 0.105 C +ATOM 1024 C ALA A 287 20.101 44.715 11.527 0.00 0.00 0.242 C +ATOM 1025 O ALA A 287 18.964 44.468 11.132 0.00 0.00 -0.273 OA +ATOM 1026 CB ALA A 287 21.626 46.304 10.277 0.00 0.00 -0.036 C +ATOM 1027 H ALA A 287 22.233 46.938 12.629 0.00 0.00 0.164 HD +ATOM 1028 HA ALA A 287 19.782 46.806 11.255 0.00 0.00 0.063 H +ATOM 1029 HB1 ALA A 287 21.130 46.061 9.340 0.00 0.00 0.026 H +ATOM 1030 HB2 ALA A 287 21.994 47.327 10.229 0.00 0.00 0.026 H +ATOM 1031 HB3 ALA A 287 22.476 45.637 10.411 0.00 0.00 0.026 H +ATOM 1032 N ALA A 288 20.886 43.772 12.058 0.00 0.00 -0.343 N +ATOM 1033 CA ALA A 288 20.446 42.398 12.288 0.00 0.00 0.105 C +ATOM 1034 C ALA A 288 19.252 42.345 13.253 0.00 0.00 0.242 C +ATOM 1035 O ALA A 288 18.228 41.765 12.914 0.00 0.00 -0.273 OA +ATOM 1036 CB ALA A 288 21.636 41.564 12.780 0.00 0.00 -0.036 C +ATOM 1037 H ALA A 288 21.826 44.032 12.344 0.00 0.00 0.164 HD +ATOM 1038 HA ALA A 288 20.108 41.974 11.344 0.00 0.00 0.063 H +ATOM 1039 HB1 ALA A 288 21.326 40.526 12.907 0.00 0.00 0.026 H +ATOM 1040 HB2 ALA A 288 22.447 41.606 12.052 0.00 0.00 0.026 H +ATOM 1041 HB3 ALA A 288 21.995 41.948 13.734 0.00 0.00 0.026 H +ATOM 1042 N VAL A 289 19.330 43.027 14.401 0.00 0.00 -0.342 N +ATOM 1043 CA VAL A 289 18.243 43.089 15.397 0.00 0.00 0.110 C +ATOM 1044 C VAL A 289 16.934 43.608 14.793 0.00 0.00 0.243 C +ATOM 1045 O VAL A 289 15.875 43.029 15.035 0.00 0.00 -0.273 OA +ATOM 1046 CB VAL A 289 18.680 43.945 16.605 0.00 0.00 -0.018 C +ATOM 1047 CG1 VAL A 289 17.520 44.336 17.530 0.00 0.00 -0.060 C +ATOM 1048 CG2 VAL A 289 19.703 43.178 17.455 0.00 0.00 -0.060 C +ATOM 1049 H VAL A 289 20.190 43.534 14.599 0.00 0.00 0.164 HD +ATOM 1050 HA VAL A 289 18.037 42.078 15.748 0.00 0.00 0.063 H +ATOM 1051 HB VAL A 289 19.146 44.863 16.253 0.00 0.00 0.032 H +ATOM 1052 HG11 VAL A 289 17.906 44.826 18.424 0.00 0.00 0.023 H +ATOM 1053 HG12 VAL A 289 16.861 45.042 17.024 0.00 0.00 0.023 H +ATOM 1054 HG13 VAL A 289 16.948 43.454 17.814 0.00 0.00 0.023 H +ATOM 1055 HG21 VAL A 289 20.090 43.832 18.235 0.00 0.00 0.023 H +ATOM 1056 HG22 VAL A 289 19.234 42.306 17.910 0.00 0.00 0.023 H +ATOM 1057 HG23 VAL A 289 20.535 42.845 16.838 0.00 0.00 0.023 H +ATOM 1058 N MET A 290 16.988 44.659 13.972 0.00 0.00 -0.342 N +ATOM 1059 CA MET A 290 15.801 45.231 13.325 0.00 0.00 0.109 C +ATOM 1060 C MET A 290 15.135 44.292 12.311 0.00 0.00 0.243 C +ATOM 1061 O MET A 290 13.926 44.380 12.107 0.00 0.00 -0.273 OA +ATOM 1062 CB MET A 290 16.164 46.557 12.656 0.00 0.00 -0.015 C +ATOM 1063 CG MET A 290 16.311 47.662 13.702 0.00 0.00 -0.005 C +ATOM 1064 SD MET A 290 16.675 49.278 12.987 0.00 0.00 -0.165 SA +ATOM 1065 CE MET A 290 18.399 48.992 12.566 0.00 0.00 -0.018 C +ATOM 1066 H MET A 290 17.890 45.108 13.829 0.00 0.00 0.164 HD +ATOM 1067 HA MET A 290 15.054 45.434 14.091 0.00 0.00 0.063 H +ATOM 1068 HB2 MET A 290 17.086 46.449 12.082 0.00 0.00 0.030 H +ATOM 1069 HB3 MET A 290 15.364 46.847 11.976 0.00 0.00 0.030 H +ATOM 1070 HG2 MET A 290 15.373 47.744 14.253 0.00 0.00 0.038 H +ATOM 1071 HG3 MET A 290 17.101 47.401 14.408 0.00 0.00 0.038 H +ATOM 1072 HE1 MET A 290 18.952 49.921 12.708 0.00 0.00 0.034 H +ATOM 1073 HE2 MET A 290 18.809 48.243 13.225 0.00 0.00 0.034 H +ATOM 1074 HE3 MET A 290 18.470 48.642 11.538 0.00 0.00 0.034 H +ATOM 1075 N LYS A 291 15.882 43.363 11.699 0.00 0.00 -0.343 N +ATOM 1076 CA LYS A 291 15.321 42.343 10.793 0.00 0.00 0.108 C +ATOM 1077 C LYS A 291 14.475 41.303 11.540 0.00 0.00 0.243 C +ATOM 1078 O LYS A 291 13.607 40.681 10.922 0.00 0.00 -0.273 OA +ATOM 1079 CB LYS A 291 16.458 41.655 10.013 0.00 0.00 -0.023 C +ATOM 1080 CG LYS A 291 17.205 42.614 9.071 0.00 0.00 -0.045 C +ATOM 1081 CD LYS A 291 18.498 41.990 8.524 0.00 0.00 -0.004 C +ATOM 1082 CE LYS A 291 19.299 43.031 7.730 0.00 0.00 0.074 C +ATOM 1083 NZ LYS A 291 20.561 42.466 7.191 0.00 0.00 -0.358 N +ATOM 1084 H LYS A 291 16.871 43.316 11.929 0.00 0.00 0.164 HD +ATOM 1085 HA LYS A 291 14.649 42.831 10.087 0.00 0.00 0.063 H +ATOM 1086 HB2 LYS A 291 17.159 41.214 10.722 0.00 0.00 0.029 H +ATOM 1087 HB3 LYS A 291 16.042 40.840 9.420 0.00 0.00 0.029 H +ATOM 1088 HG2 LYS A 291 16.551 42.893 8.249 0.00 0.00 0.027 H +ATOM 1089 HG3 LYS A 291 17.443 43.532 9.591 0.00 0.00 0.027 H +ATOM 1090 HD2 LYS A 291 19.103 41.632 9.358 0.00 0.00 0.032 H +ATOM 1091 HD3 LYS A 291 18.253 41.143 7.881 0.00 0.00 0.032 H +ATOM 1092 HE2 LYS A 291 18.680 43.395 6.905 0.00 0.00 0.092 H +ATOM 1093 HE3 LYS A 291 19.518 43.875 8.391 0.00 0.00 0.092 H +ATOM 1094 HZ1 LYS A 291 21.097 43.156 6.681 0.00 0.00 0.344 HD +ATOM 1095 HZ2 LYS A 291 21.138 42.064 7.912 0.00 0.00 0.344 HD +ATOM 1096 HZ3 LYS A 291 20.362 41.729 6.509 0.00 0.00 0.344 HD +ATOM 1097 N GLU A 292 14.695 41.141 12.848 0.00 0.00 -0.343 N +ATOM 1098 CA GLU A 292 14.015 40.163 13.713 0.00 0.00 0.108 C +ATOM 1099 C GLU A 292 12.688 40.657 14.320 0.00 0.00 0.243 C +ATOM 1100 O GLU A 292 11.942 39.871 14.927 0.00 0.00 -0.273 OA +ATOM 1101 CB GLU A 292 14.949 39.752 14.869 0.00 0.00 -0.013 C +ATOM 1102 CG GLU A 292 16.364 39.301 14.472 0.00 0.00 0.048 C +ATOM 1103 CD GLU A 292 16.385 38.284 13.321 0.00 0.00 0.303 C +ATOM 1104 OE1 GLU A 292 17.332 38.323 12.506 0.00 0.00 -0.252 OA +ATOM 1105 OE2 GLU A 292 15.440 37.460 13.273 0.00 0.00 -0.481 OA +ATOM 1106 H GLU A 292 15.462 41.663 13.254 0.00 0.00 0.164 HD +ATOM 1107 HA GLU A 292 13.785 39.275 13.123 0.00 0.00 0.063 H +ATOM 1108 HB2 GLU A 292 15.041 40.584 15.567 0.00 0.00 0.030 H +ATOM 1109 HB3 GLU A 292 14.475 38.932 15.410 0.00 0.00 0.030 H +ATOM 1110 HG2 GLU A 292 16.942 40.180 14.210 0.00 0.00 0.039 H +ATOM 1111 HG3 GLU A 292 16.839 38.861 15.351 0.00 0.00 0.039 H +ATOM 1112 N ILE A 293 12.381 41.955 14.204 0.00 0.00 -0.342 N +ATOM 1113 CA ILE A 293 11.237 42.595 14.865 0.00 0.00 0.110 C +ATOM 1114 C ILE A 293 10.305 43.303 13.878 0.00 0.00 0.243 C +ATOM 1115 O ILE A 293 10.727 43.959 12.933 0.00 0.00 -0.273 OA +ATOM 1116 CB ILE A 293 11.678 43.506 16.037 0.00 0.00 -0.015 C +ATOM 1117 CG1 ILE A 293 12.615 44.643 15.588 0.00 0.00 -0.051 C +ATOM 1118 CG2 ILE A 293 12.291 42.651 17.162 0.00 0.00 -0.060 C +ATOM 1119 CD1 ILE A 293 13.078 45.562 16.725 0.00 0.00 -0.065 C +ATOM 1120 H ILE A 293 13.008 42.548 13.669 0.00 0.00 0.164 HD +ATOM 1121 HA ILE A 293 10.642 41.806 15.305 0.00 0.00 0.064 H +ATOM 1122 HB ILE A 293 10.783 43.978 16.443 0.00 0.00 0.033 H +ATOM 1123 HG12 ILE A 293 13.498 44.214 15.119 0.00 0.00 0.027 H +ATOM 1124 HG13 ILE A 293 12.102 45.257 14.848 0.00 0.00 0.027 H +ATOM 1125 HG21 ILE A 293 12.439 43.253 18.059 0.00 0.00 0.023 H +ATOM 1126 HG22 ILE A 293 11.633 41.827 17.418 0.00 0.00 0.023 H +ATOM 1127 HG23 ILE A 293 13.261 42.261 16.846 0.00 0.00 0.023 H +ATOM 1128 HD11 ILE A 293 13.613 46.412 16.301 0.00 0.00 0.023 H +ATOM 1129 HD12 ILE A 293 12.220 45.928 17.288 0.00 0.00 0.023 H +ATOM 1130 HD13 ILE A 293 13.757 45.031 17.392 0.00 0.00 0.023 H +ATOM 1131 N LYS A 294 8.997 43.161 14.110 0.00 0.00 -0.343 N +ATOM 1132 CA LYS A 294 7.940 43.814 13.343 0.00 0.00 0.108 C +ATOM 1133 C LYS A 294 6.686 43.901 14.204 0.00 0.00 0.243 C +ATOM 1134 O LYS A 294 6.162 42.880 14.636 0.00 0.00 -0.273 OA +ATOM 1135 CB LYS A 294 7.676 43.013 12.058 0.00 0.00 -0.023 C +ATOM 1136 CG LYS A 294 6.624 43.706 11.181 0.00 0.00 -0.045 C +ATOM 1137 CD LYS A 294 6.312 42.881 9.929 0.00 0.00 -0.004 C +ATOM 1138 CE LYS A 294 5.245 43.622 9.116 0.00 0.00 0.074 C +ATOM 1139 NZ LYS A 294 4.815 42.848 7.927 0.00 0.00 -0.358 N +ATOM 1140 H LYS A 294 8.694 42.557 14.862 0.00 0.00 0.164 HD +ATOM 1141 HA LYS A 294 8.267 44.823 13.079 0.00 0.00 0.063 H +ATOM 1142 HB2 LYS A 294 8.605 42.926 11.493 0.00 0.00 0.029 H +ATOM 1143 HB3 LYS A 294 7.335 42.010 12.319 0.00 0.00 0.029 H +ATOM 1144 HG2 LYS A 294 5.701 43.836 11.746 0.00 0.00 0.027 H +ATOM 1145 HG3 LYS A 294 6.996 44.689 10.887 0.00 0.00 0.027 H +ATOM 1146 HD2 LYS A 294 7.222 42.760 9.337 0.00 0.00 0.032 H +ATOM 1147 HD3 LYS A 294 5.939 41.900 10.233 0.00 0.00 0.032 H +ATOM 1148 HE2 LYS A 294 4.385 43.813 9.767 0.00 0.00 0.092 H +ATOM 1149 HE3 LYS A 294 5.649 44.594 8.814 0.00 0.00 0.092 H +ATOM 1150 HZ1 LYS A 294 4.105 43.363 7.419 0.00 0.00 0.344 HD +ATOM 1151 HZ2 LYS A 294 5.598 42.681 7.310 0.00 0.00 0.344 HD +ATOM 1152 HZ3 LYS A 294 4.418 41.961 8.211 0.00 0.00 0.344 HD +ATOM 1153 N HIS A 295 6.185 45.111 14.400 0.00 0.00 -0.342 N +ATOM 1154 CA HIS A 295 4.969 45.409 15.157 0.00 0.00 0.114 C +ATOM 1155 C HIS A 295 4.438 46.768 14.670 0.00 0.00 0.246 C +ATOM 1156 O HIS A 295 5.261 47.598 14.281 0.00 0.00 -0.272 OA +ATOM 1157 CB HIS A 295 5.328 45.415 16.652 0.00 0.00 0.021 C +ATOM 1158 CG HIS A 295 4.184 45.696 17.581 0.00 0.00 0.061 A +ATOM 1159 ND1 HIS A 295 3.675 46.963 17.819 0.00 0.00 -0.242 NA +ATOM 1160 CD2 HIS A 295 3.468 44.789 18.304 0.00 0.00 0.024 A +ATOM 1161 CE1 HIS A 295 2.671 46.808 18.697 0.00 0.00 0.092 A +ATOM 1162 NE2 HIS A 295 2.535 45.514 19.017 0.00 0.00 -0.351 N +ATOM 1163 H HIS A 295 6.678 45.915 14.033 0.00 0.00 0.164 HD +ATOM 1164 HA HIS A 295 4.219 44.638 14.981 0.00 0.00 0.064 H +ATOM 1165 HB2 HIS A 295 5.761 44.454 16.926 0.00 0.00 0.036 H +ATOM 1166 HB3 HIS A 295 6.070 46.191 16.823 0.00 0.00 0.036 H +ATOM 1167 HD2 HIS A 295 3.627 43.724 18.335 0.00 0.00 0.084 H +ATOM 1168 HE1 HIS A 295 2.066 47.608 19.111 0.00 0.00 0.104 H +ATOM 1169 HE2 HIS A 295 1.897 45.184 19.739 0.00 0.00 0.167 HD +ATOM 1170 N PRO A 296 3.115 47.015 14.622 0.00 0.00 -0.329 N +ATOM 1171 CA PRO A 296 2.567 48.296 14.160 0.00 0.00 0.111 C +ATOM 1172 C PRO A 296 3.097 49.524 14.919 0.00 0.00 0.243 C +ATOM 1173 O PRO A 296 3.169 50.600 14.332 0.00 0.00 -0.273 OA +ATOM 1174 CB PRO A 296 1.046 48.165 14.314 0.00 0.00 -0.022 C +ATOM 1175 CG PRO A 296 0.874 47.070 15.364 0.00 0.00 -0.033 C +ATOM 1176 CD PRO A 296 2.031 46.134 15.035 0.00 0.00 0.021 C +ATOM 1177 HA PRO A 296 2.809 48.436 13.106 0.00 0.00 0.063 H +ATOM 1178 HB2 PRO A 296 0.613 47.834 13.370 0.00 0.00 0.029 H +ATOM 1179 HB3 PRO A 296 0.579 49.099 14.632 0.00 0.00 0.029 H +ATOM 1180 HG2 PRO A 296 -0.091 46.571 15.281 0.00 0.00 0.029 H +ATOM 1181 HG3 PRO A 296 1.006 47.490 16.362 0.00 0.00 0.029 H +ATOM 1182 HD2 PRO A 296 1.756 45.486 14.203 0.00 0.00 0.049 H +ATOM 1183 HD3 PRO A 296 2.276 45.530 15.904 0.00 0.00 0.049 H +ATOM 1184 N ASN A 297 3.508 49.365 16.180 0.00 0.00 -0.342 N +ATOM 1185 CA ASN A 297 4.020 50.424 17.052 0.00 0.00 0.116 C +ATOM 1186 C ASN A 297 5.540 50.348 17.296 0.00 0.00 0.243 C +ATOM 1187 O ASN A 297 6.046 50.936 18.250 0.00 0.00 -0.273 OA +ATOM 1188 CB ASN A 297 3.178 50.484 18.335 0.00 0.00 0.056 C +ATOM 1189 CG ASN A 297 1.711 50.675 18.021 0.00 0.00 0.220 C +ATOM 1190 OD1 ASN A 297 0.919 49.750 18.077 0.00 0.00 -0.275 OA +ATOM 1191 ND2 ASN A 297 1.327 51.864 17.621 0.00 0.00 -0.370 N +ATOM 1192 H ASN A 297 3.390 48.455 16.608 0.00 0.00 0.164 HD +ATOM 1193 HA ASN A 297 3.856 51.372 16.550 0.00 0.00 0.064 H +ATOM 1194 HB2 ASN A 297 3.291 49.565 18.901 0.00 0.00 0.039 H +ATOM 1195 HB3 ASN A 297 3.506 51.316 18.958 0.00 0.00 0.039 H +ATOM 1196 HD21 ASN A 297 1.977 52.644 17.637 0.00 0.00 0.159 HD +ATOM 1197 HD22 ASN A 297 0.351 52.019 17.441 0.00 0.00 0.159 HD +ATOM 1198 N LEU A 298 6.292 49.663 16.429 0.00 0.00 -0.342 N +ATOM 1199 CA LEU A 298 7.752 49.770 16.345 0.00 0.00 0.108 C +ATOM 1200 C LEU A 298 8.126 50.380 14.999 0.00 0.00 0.243 C +ATOM 1201 O LEU A 298 7.518 50.034 13.985 0.00 0.00 -0.273 OA +ATOM 1202 CB LEU A 298 8.418 48.394 16.531 0.00 0.00 -0.021 C +ATOM 1203 CG LEU A 298 8.357 47.883 17.977 0.00 0.00 -0.045 C +ATOM 1204 CD1 LEU A 298 8.760 46.414 18.040 0.00 0.00 -0.063 C +ATOM 1205 CD2 LEU A 298 9.324 48.638 18.889 0.00 0.00 -0.063 C +ATOM 1206 H LEU A 298 5.828 49.216 15.647 0.00 0.00 0.164 HD +ATOM 1207 HA LEU A 298 8.119 50.452 17.110 0.00 0.00 0.063 H +ATOM 1208 HB2 LEU A 298 7.922 47.685 15.868 0.00 0.00 0.030 H +ATOM 1209 HB3 LEU A 298 9.464 48.458 16.225 0.00 0.00 0.030 H +ATOM 1210 HG LEU A 298 7.340 47.977 18.353 0.00 0.00 0.030 H +ATOM 1211 HD11 LEU A 298 8.541 46.066 19.043 0.00 0.00 0.023 H +ATOM 1212 HD12 LEU A 298 8.188 45.828 17.328 0.00 0.00 0.023 H +ATOM 1213 HD13 LEU A 298 9.820 46.301 17.825 0.00 0.00 0.023 H +ATOM 1214 HD21 LEU A 298 9.195 48.306 19.918 0.00 0.00 0.023 H +ATOM 1215 HD22 LEU A 298 10.354 48.469 18.578 0.00 0.00 0.023 H +ATOM 1216 HD23 LEU A 298 9.126 49.701 18.832 0.00 0.00 0.023 H +ATOM 1217 N VAL A 299 9.124 51.269 14.986 0.00 0.00 -0.342 N +ATOM 1218 CA VAL A 299 9.607 51.886 13.742 0.00 0.00 0.110 C +ATOM 1219 C VAL A 299 9.977 50.801 12.726 0.00 0.00 0.243 C +ATOM 1220 O VAL A 299 10.709 49.855 13.026 0.00 0.00 -0.273 OA +ATOM 1221 CB VAL A 299 10.757 52.876 14.002 0.00 0.00 -0.018 C +ATOM 1222 CG1 VAL A 299 12.037 52.217 14.536 0.00 0.00 -0.060 C +ATOM 1223 CG2 VAL A 299 11.101 53.656 12.731 0.00 0.00 -0.060 C +ATOM 1224 H VAL A 299 9.581 51.501 15.862 0.00 0.00 0.164 HD +ATOM 1225 HA VAL A 299 8.777 52.456 13.320 0.00 0.00 0.063 H +ATOM 1226 HB VAL A 299 10.410 53.593 14.747 0.00 0.00 0.032 H +ATOM 1227 HG11 VAL A 299 12.767 52.987 14.778 0.00 0.00 0.023 H +ATOM 1228 HG12 VAL A 299 11.816 51.644 15.435 0.00 0.00 0.023 H +ATOM 1229 HG13 VAL A 299 12.474 51.555 13.790 0.00 0.00 0.023 H +ATOM 1230 HG21 VAL A 299 11.851 54.414 12.955 0.00 0.00 0.023 H +ATOM 1231 HG22 VAL A 299 11.497 52.983 11.975 0.00 0.00 0.023 H +ATOM 1232 HG23 VAL A 299 10.209 54.149 12.344 0.00 0.00 0.023 H +ATOM 1233 N GLN A 300 9.412 50.897 11.527 0.00 0.00 -0.342 N +ATOM 1234 CA GLN A 300 9.530 49.852 10.525 0.00 0.00 0.108 C +ATOM 1235 C GLN A 300 10.833 49.955 9.727 0.00 0.00 0.243 C +ATOM 1236 O GLN A 300 11.037 50.909 8.975 0.00 0.00 -0.273 OA +ATOM 1237 CB GLN A 300 8.293 49.886 9.619 0.00 0.00 -0.015 C +ATOM 1238 CG GLN A 300 8.351 48.788 8.554 0.00 0.00 0.029 C +ATOM 1239 CD GLN A 300 7.006 48.554 7.884 0.00 0.00 0.217 C +ATOM 1240 OE1 GLN A 300 6.260 49.443 7.529 0.00 0.00 -0.275 OA +ATOM 1241 NE2 GLN A 300 6.637 47.315 7.647 0.00 0.00 -0.370 N +ATOM 1242 H GLN A 300 8.740 51.645 11.362 0.00 0.00 0.164 HD +ATOM 1243 HA GLN A 300 9.529 48.892 11.041 0.00 0.00 0.063 H +ATOM 1244 HB2 GLN A 300 7.408 49.738 10.238 0.00 0.00 0.030 H +ATOM 1245 HB3 GLN A 300 8.218 50.856 9.128 0.00 0.00 0.030 H +ATOM 1246 HG2 GLN A 300 9.075 49.060 7.789 0.00 0.00 0.037 H +ATOM 1247 HG3 GLN A 300 8.677 47.859 9.021 0.00 0.00 0.037 H +ATOM 1248 HE21 GLN A 300 7.304 46.588 7.801 0.00 0.00 0.159 HD +ATOM 1249 HE22 GLN A 300 5.790 47.251 7.115 0.00 0.00 0.159 HD +ATOM 1250 N LEU A 301 11.667 48.914 9.809 0.00 0.00 -0.343 N +ATOM 1251 CA LEU A 301 12.750 48.669 8.854 0.00 0.00 0.108 C +ATOM 1252 C LEU A 301 12.174 48.492 7.439 0.00 0.00 0.243 C +ATOM 1253 O LEU A 301 11.281 47.669 7.224 0.00 0.00 -0.273 OA +ATOM 1254 CB LEU A 301 13.549 47.424 9.289 0.00 0.00 -0.021 C +ATOM 1255 CG LEU A 301 14.719 47.060 8.351 0.00 0.00 -0.045 C +ATOM 1256 CD1 LEU A 301 15.871 48.054 8.482 0.00 0.00 -0.063 C +ATOM 1257 CD2 LEU A 301 15.253 45.666 8.671 0.00 0.00 -0.063 C +ATOM 1258 H LEU A 301 11.492 48.219 10.517 0.00 0.00 0.164 HD +ATOM 1259 HA LEU A 301 13.410 49.537 8.858 0.00 0.00 0.063 H +ATOM 1260 HB2 LEU A 301 13.934 47.585 10.296 0.00 0.00 0.030 H +ATOM 1261 HB3 LEU A 301 12.863 46.576 9.327 0.00 0.00 0.030 H +ATOM 1262 HG LEU A 301 14.380 47.049 7.316 0.00 0.00 0.030 H +ATOM 1263 HD11 LEU A 301 16.679 47.775 7.809 0.00 0.00 0.023 H +ATOM 1264 HD12 LEU A 301 15.542 49.056 8.218 0.00 0.00 0.023 H +ATOM 1265 HD13 LEU A 301 16.243 48.066 9.506 0.00 0.00 0.023 H +ATOM 1266 HD21 LEU A 301 16.052 45.412 7.977 0.00 0.00 0.023 H +ATOM 1267 HD22 LEU A 301 15.638 45.637 9.689 0.00 0.00 0.023 H +ATOM 1268 HD23 LEU A 301 14.453 44.935 8.569 0.00 0.00 0.023 H +ATOM 1269 N LEU A 302 12.711 49.239 6.475 0.00 0.00 -0.343 N +ATOM 1270 CA LEU A 302 12.374 49.133 5.052 0.00 0.00 0.108 C +ATOM 1271 C LEU A 302 13.480 48.460 4.231 0.00 0.00 0.243 C +ATOM 1272 O LEU A 302 13.180 47.808 3.231 0.00 0.00 -0.273 OA +ATOM 1273 CB LEU A 302 12.049 50.530 4.495 0.00 0.00 -0.021 C +ATOM 1274 CG LEU A 302 10.829 51.216 5.135 0.00 0.00 -0.045 C +ATOM 1275 CD1 LEU A 302 10.594 52.558 4.443 0.00 0.00 -0.063 C +ATOM 1276 CD2 LEU A 302 9.550 50.388 4.998 0.00 0.00 -0.063 C +ATOM 1277 H LEU A 302 13.422 49.912 6.741 0.00 0.00 0.164 HD +ATOM 1278 HA LEU A 302 11.497 48.498 4.931 0.00 0.00 0.063 H +ATOM 1279 HB2 LEU A 302 12.922 51.170 4.631 0.00 0.00 0.030 H +ATOM 1280 HB3 LEU A 302 11.871 50.435 3.423 0.00 0.00 0.030 H +ATOM 1281 HG LEU A 302 11.022 51.394 6.191 0.00 0.00 0.030 H +ATOM 1282 HD11 LEU A 302 9.739 53.056 4.895 0.00 0.00 0.023 H +ATOM 1283 HD12 LEU A 302 11.472 53.192 4.571 0.00 0.00 0.023 H +ATOM 1284 HD13 LEU A 302 10.407 52.412 3.381 0.00 0.00 0.023 H +ATOM 1285 HD21 LEU A 302 8.712 50.942 5.424 0.00 0.00 0.023 H +ATOM 1286 HD22 LEU A 302 9.349 50.177 3.949 0.00 0.00 0.023 H +ATOM 1287 HD23 LEU A 302 9.647 49.455 5.549 0.00 0.00 0.023 H +ATOM 1288 N GLY A 303 14.739 48.586 4.650 0.00 0.00 -0.345 N +ATOM 1289 CA GLY A 303 15.873 47.976 3.965 0.00 0.00 0.097 C +ATOM 1290 C GLY A 303 17.211 48.396 4.557 0.00 0.00 0.240 C +ATOM 1291 O GLY A 303 17.278 49.227 5.464 0.00 0.00 -0.273 OA +ATOM 1292 H GLY A 303 14.936 49.169 5.457 0.00 0.00 0.164 HD +ATOM 1293 HA2 GLY A 303 15.793 46.891 4.027 0.00 0.00 0.059 H +ATOM 1294 HA3 GLY A 303 15.861 48.257 2.912 0.00 0.00 0.059 H +ATOM 1295 N VAL A 304 18.284 47.811 4.040 0.00 0.00 -0.343 N +ATOM 1296 CA VAL A 304 19.665 48.094 4.441 0.00 0.00 0.110 C +ATOM 1297 C VAL A 304 20.567 48.167 3.214 0.00 0.00 0.243 C +ATOM 1298 O VAL A 304 20.260 47.598 2.170 0.00 0.00 -0.273 OA +ATOM 1299 CB VAL A 304 20.204 47.058 5.454 0.00 0.00 -0.018 C +ATOM 1300 CG1 VAL A 304 19.340 46.978 6.718 0.00 0.00 -0.060 C +ATOM 1301 CG2 VAL A 304 20.331 45.644 4.877 0.00 0.00 -0.060 C +ATOM 1302 H VAL A 304 18.155 47.142 3.282 0.00 0.00 0.164 HD +ATOM 1303 HA VAL A 304 19.700 49.070 4.922 0.00 0.00 0.063 H +ATOM 1304 HB VAL A 304 21.199 47.379 5.762 0.00 0.00 0.032 H +ATOM 1305 HG11 VAL A 304 19.826 46.340 7.452 0.00 0.00 0.023 H +ATOM 1306 HG12 VAL A 304 19.224 47.974 7.144 0.00 0.00 0.023 H +ATOM 1307 HG13 VAL A 304 18.358 46.568 6.487 0.00 0.00 0.023 H +ATOM 1308 HG21 VAL A 304 20.767 44.984 5.623 0.00 0.00 0.023 H +ATOM 1309 HG22 VAL A 304 19.359 45.267 4.571 0.00 0.00 0.023 H +ATOM 1310 HG23 VAL A 304 21.000 45.651 4.018 0.00 0.00 0.023 H +ATOM 1311 N CYS A 305 21.706 48.831 3.363 0.00 0.00 -0.342 N +ATOM 1312 CA CYS A 305 22.815 48.753 2.416 0.00 0.00 0.117 C +ATOM 1313 C CYS A 305 24.072 48.414 3.218 0.00 0.00 0.244 C +ATOM 1314 O CYS A 305 24.909 49.282 3.449 0.00 0.00 -0.273 OA +ATOM 1315 CB CYS A 305 22.963 50.055 1.600 0.00 0.00 0.020 C +ATOM 1316 SG CYS A 305 21.414 50.607 0.821 0.00 0.00 -0.177 SA +ATOM 1317 H CYS A 305 21.867 49.295 4.251 0.00 0.00 0.164 HD +ATOM 1318 HA CYS A 305 22.642 47.931 1.717 0.00 0.00 0.064 H +ATOM 1319 HB2 CYS A 305 23.358 50.851 2.229 0.00 0.00 0.040 H +ATOM 1320 HB3 CYS A 305 23.694 49.868 0.813 0.00 0.00 0.040 H +ATOM 1321 HG CYS A 305 21.933 50.933 -0.368 0.00 0.00 0.102 HD +ATOM 1322 N THR A 306 24.163 47.179 3.711 0.00 0.00 -0.340 N +ATOM 1323 CA THR A 306 25.276 46.677 4.543 0.00 0.00 0.134 C +ATOM 1324 C THR A 306 26.206 45.742 3.770 0.00 0.00 0.245 C +ATOM 1325 O THR A 306 26.997 45.000 4.351 0.00 0.00 -0.273 OA +ATOM 1326 CB THR A 306 24.775 46.043 5.851 0.00 0.00 0.080 C +ATOM 1327 OG1 THR A 306 23.684 45.164 5.655 0.00 0.00 -0.391 OA +ATOM 1328 CG2 THR A 306 24.311 47.123 6.833 0.00 0.00 -0.036 C +ATOM 1329 H THR A 306 23.462 46.498 3.416 0.00 0.00 0.164 HD +ATOM 1330 HA THR A 306 25.903 47.519 4.832 0.00 0.00 0.066 H +ATOM 1331 HB THR A 306 25.587 45.495 6.329 0.00 0.00 0.062 H +ATOM 1332 HG1 THR A 306 23.803 44.632 4.833 0.00 0.00 0.211 HD +ATOM 1333 HG21 THR A 306 23.913 46.648 7.730 0.00 0.00 0.026 H +ATOM 1334 HG22 THR A 306 25.161 47.741 7.118 0.00 0.00 0.026 H +ATOM 1335 HG23 THR A 306 23.541 47.748 6.382 0.00 0.00 0.026 H +ATOM 1336 N ARG A 307 26.126 45.784 2.435 0.00 0.00 -0.342 N +ATOM 1337 CA ARG A 307 27.030 45.064 1.539 0.00 0.00 0.108 C +ATOM 1338 C ARG A 307 28.399 45.729 1.402 0.00 0.00 0.243 C +ATOM 1339 O ARG A 307 29.414 45.047 1.477 0.00 0.00 -0.273 OA +ATOM 1340 CB ARG A 307 26.336 44.905 0.173 0.00 0.00 -0.021 C +ATOM 1341 CG ARG A 307 26.963 43.830 -0.730 0.00 0.00 -0.020 C +ATOM 1342 CD ARG A 307 26.467 42.410 -0.416 0.00 0.00 0.064 C +ATOM 1343 NE ARG A 307 26.894 41.933 0.913 0.00 0.00 -0.278 N +ATOM 1344 CZ ARG A 307 26.390 40.918 1.590 0.00 0.00 0.338 C +ATOM 1345 NH1 ARG A 307 25.543 40.082 1.051 0.00 0.00 -0.291 N +ATOM 1346 NH2 ARG A 307 26.731 40.732 2.833 0.00 0.00 -0.291 N +ATOM 1347 H ARG A 307 25.317 46.247 2.041 0.00 0.00 0.164 HD +ATOM 1348 HA ARG A 307 27.212 44.100 1.995 0.00 0.00 0.063 H +ATOM 1349 HB2 ARG A 307 25.284 44.657 0.325 0.00 0.00 0.029 H +ATOM 1350 HB3 ARG A 307 26.370 45.862 -0.352 0.00 0.00 0.029 H +ATOM 1351 HG2 ARG A 307 26.683 44.056 -1.760 0.00 0.00 0.030 H +ATOM 1352 HG3 ARG A 307 28.050 43.866 -0.671 0.00 0.00 0.030 H +ATOM 1353 HD2 ARG A 307 25.377 42.409 -0.478 0.00 0.00 0.066 H +ATOM 1354 HD3 ARG A 307 26.858 41.736 -1.180 0.00 0.00 0.066 H +ATOM 1355 HE ARG A 307 27.599 42.484 1.377 0.00 0.00 0.260 HD +ATOM 1356 HH11 ARG A 307 25.215 40.271 0.123 0.00 0.00 0.256 HD +ATOM 1357 HH12 ARG A 307 25.069 39.385 1.602 0.00 0.00 0.256 HD +ATOM 1358 HH21 ARG A 307 27.259 41.448 3.306 0.00 0.00 0.256 HD +ATOM 1359 HH22 ARG A 307 26.267 40.030 3.378 0.00 0.00 0.256 HD +ATOM 1360 N GLU A 308 28.407 47.043 1.204 0.00 0.00 -0.342 N +ATOM 1361 CA GLU A 308 29.582 47.867 0.895 0.00 0.00 0.109 C +ATOM 1362 C GLU A 308 29.425 49.235 1.581 0.00 0.00 0.245 C +ATOM 1363 O GLU A 308 28.296 49.734 1.642 0.00 0.00 -0.272 OA +ATOM 1364 CB GLU A 308 29.691 48.102 -0.621 0.00 0.00 -0.013 C +ATOM 1365 CG GLU A 308 29.791 46.833 -1.488 0.00 0.00 0.048 C +ATOM 1366 CD GLU A 308 29.266 47.052 -2.911 0.00 0.00 0.303 C +ATOM 1367 OE1 GLU A 308 28.170 47.646 -3.037 0.00 0.00 -0.252 OA +ATOM 1368 OE2 GLU A 308 29.945 46.582 -3.849 0.00 0.00 -0.481 OA +ATOM 1369 H GLU A 308 27.519 47.515 1.195 0.00 0.00 0.164 HD +ATOM 1370 HA GLU A 308 30.483 47.364 1.236 0.00 0.00 0.063 H +ATOM 1371 HB2 GLU A 308 28.812 48.676 -0.910 0.00 0.00 0.030 H +ATOM 1372 HB3 GLU A 308 30.563 48.725 -0.821 0.00 0.00 0.030 H +ATOM 1373 HG2 GLU A 308 30.831 46.503 -1.504 0.00 0.00 0.039 H +ATOM 1374 HG3 GLU A 308 29.204 46.024 -1.061 0.00 0.00 0.039 H +ATOM 1375 N PRO A 309 30.487 49.865 2.111 0.00 0.00 -0.329 N +ATOM 1376 CA PRO A 309 30.384 51.214 2.663 0.00 0.00 0.111 C +ATOM 1377 C PRO A 309 29.983 52.260 1.601 0.00 0.00 0.246 C +ATOM 1378 O PRO A 309 30.268 52.069 0.417 0.00 0.00 -0.272 OA +ATOM 1379 CB PRO A 309 31.753 51.514 3.282 0.00 0.00 -0.022 C +ATOM 1380 CG PRO A 309 32.301 50.124 3.596 0.00 0.00 -0.033 C +ATOM 1381 CD PRO A 309 31.788 49.295 2.422 0.00 0.00 0.021 C +ATOM 1382 HA PRO A 309 29.644 51.182 3.459 0.00 0.00 0.063 H +ATOM 1383 HB2 PRO A 309 31.667 52.126 4.180 0.00 0.00 0.029 H +ATOM 1384 HB3 PRO A 309 32.399 52.002 2.549 0.00 0.00 0.029 H +ATOM 1385 HG2 PRO A 309 31.867 49.760 4.528 0.00 0.00 0.029 H +ATOM 1386 HG3 PRO A 309 33.390 50.124 3.650 0.00 0.00 0.029 H +ATOM 1387 HD2 PRO A 309 31.716 48.248 2.716 0.00 0.00 0.049 H +ATOM 1388 HD3 PRO A 309 32.453 49.409 1.564 0.00 0.00 0.049 H +ATOM 1389 N PRO A 310 29.346 53.383 1.988 0.00 0.00 -0.329 N +ATOM 1390 CA PRO A 310 28.848 53.710 3.329 0.00 0.00 0.111 C +ATOM 1391 C PRO A 310 27.637 52.851 3.707 0.00 0.00 0.243 C +ATOM 1392 O PRO A 310 26.741 52.650 2.889 0.00 0.00 -0.273 OA +ATOM 1393 CB PRO A 310 28.471 55.199 3.282 0.00 0.00 -0.022 C +ATOM 1394 CG PRO A 310 29.205 55.730 2.051 0.00 0.00 -0.033 C +ATOM 1395 CD PRO A 310 29.177 54.529 1.115 0.00 0.00 0.021 C +ATOM 1396 HA PRO A 310 29.646 53.573 4.057 0.00 0.00 0.063 H +ATOM 1397 HB2 PRO A 310 28.784 55.721 4.187 0.00 0.00 0.029 H +ATOM 1398 HB3 PRO A 310 27.396 55.316 3.136 0.00 0.00 0.029 H +ATOM 1399 HG2 PRO A 310 30.237 55.971 2.314 0.00 0.00 0.029 H +ATOM 1400 HG3 PRO A 310 28.704 56.596 1.618 0.00 0.00 0.029 H +ATOM 1401 HD2 PRO A 310 29.982 54.602 0.383 0.00 0.00 0.049 H +ATOM 1402 HD3 PRO A 310 28.212 54.467 0.612 0.00 0.00 0.049 H +ATOM 1403 N PHE A 311 27.580 52.320 4.926 0.00 0.00 -0.342 N +ATOM 1404 CA PHE A 311 26.460 51.456 5.308 0.00 0.00 0.112 C +ATOM 1405 C PHE A 311 25.185 52.239 5.594 0.00 0.00 0.243 C +ATOM 1406 O PHE A 311 25.238 53.245 6.293 0.00 0.00 -0.273 OA +ATOM 1407 CB PHE A 311 26.838 50.544 6.476 0.00 0.00 0.002 C +ATOM 1408 CG PHE A 311 27.936 49.536 6.192 0.00 0.00 -0.045 A +ATOM 1409 CD1 PHE A 311 28.694 49.022 7.259 0.00 0.00 -0.059 A +ATOM 1410 CD2 PHE A 311 28.169 49.045 4.889 0.00 0.00 -0.059 A +ATOM 1411 CE1 PHE A 311 29.684 48.053 7.014 0.00 0.00 -0.062 A +ATOM 1412 CE2 PHE A 311 29.146 48.066 4.661 0.00 0.00 -0.062 A +ATOM 1413 CZ PHE A 311 29.912 47.575 5.720 0.00 0.00 -0.062 A +ATOM 1414 H PHE A 311 28.302 52.518 5.600 0.00 0.00 0.164 HD +ATOM 1415 HA PHE A 311 26.229 50.831 4.458 0.00 0.00 0.064 H +ATOM 1416 HB2 PHE A 311 27.121 51.160 7.332 0.00 0.00 0.034 H +ATOM 1417 HB3 PHE A 311 25.953 49.974 6.752 0.00 0.00 0.034 H +ATOM 1418 HD1 PHE A 311 28.512 49.359 8.269 0.00 0.00 0.063 H +ATOM 1419 HD2 PHE A 311 27.580 49.376 4.050 0.00 0.00 0.063 H +ATOM 1420 HE1 PHE A 311 30.270 47.647 7.813 0.00 0.00 0.062 H +ATOM 1421 HE2 PHE A 311 29.290 47.650 3.678 0.00 0.00 0.062 H +ATOM 1422 HZ PHE A 311 30.656 46.811 5.545 0.00 0.00 0.062 H +ATOM 1423 N TYR A 312 24.047 51.761 5.081 0.00 0.00 -0.342 N +ATOM 1424 CA TYR A 312 22.727 52.352 5.331 0.00 0.00 0.112 C +ATOM 1425 C TYR A 312 21.809 51.412 6.110 0.00 0.00 0.243 C +ATOM 1426 O TYR A 312 21.800 50.202 5.882 0.00 0.00 -0.273 OA +ATOM 1427 CB TYR A 312 22.008 52.755 4.033 0.00 0.00 0.002 C +ATOM 1428 CG TYR A 312 22.602 53.852 3.164 0.00 0.00 -0.045 A +ATOM 1429 CD1 TYR A 312 22.023 54.094 1.901 0.00 0.00 -0.055 A +ATOM 1430 CD2 TYR A 312 23.644 54.688 3.617 0.00 0.00 -0.055 A +ATOM 1431 CE1 TYR A 312 22.487 55.150 1.095 0.00 0.00 -0.020 A +ATOM 1432 CE2 TYR A 312 24.123 55.734 2.810 0.00 0.00 -0.020 A +ATOM 1433 CZ TYR A 312 23.541 55.968 1.548 0.00 0.00 0.115 A +ATOM 1434 OH TYR A 312 24.019 56.964 0.759 0.00 0.00 -0.508 OA +ATOM 1435 H TYR A 312 24.099 50.910 4.536 0.00 0.00 0.164 HD +ATOM 1436 HA TYR A 312 22.849 53.250 5.932 0.00 0.00 0.064 H +ATOM 1437 HB2 TYR A 312 21.865 51.863 3.431 0.00 0.00 0.034 H +ATOM 1438 HB3 TYR A 312 21.010 53.094 4.309 0.00 0.00 0.034 H +ATOM 1439 HD1 TYR A 312 21.199 53.479 1.564 0.00 0.00 0.063 H +ATOM 1440 HD2 TYR A 312 24.076 54.562 4.597 0.00 0.00 0.063 H +ATOM 1441 HE1 TYR A 312 22.031 55.352 0.137 0.00 0.00 0.066 H +ATOM 1442 HE2 TYR A 312 24.925 56.361 3.172 0.00 0.00 0.066 H +ATOM 1443 HH TYR A 312 24.623 57.532 1.243 0.00 0.00 0.293 HD +ATOM 1444 N ILE A 313 20.961 52.004 6.944 0.00 0.00 -0.342 N +ATOM 1445 CA ILE A 313 19.754 51.396 7.505 0.00 0.00 0.110 C +ATOM 1446 C ILE A 313 18.610 52.354 7.194 0.00 0.00 0.243 C +ATOM 1447 O ILE A 313 18.678 53.533 7.554 0.00 0.00 -0.273 OA +ATOM 1448 CB ILE A 313 19.908 51.169 9.020 0.00 0.00 -0.015 C +ATOM 1449 CG1 ILE A 313 20.987 50.106 9.313 0.00 0.00 -0.051 C +ATOM 1450 CG2 ILE A 313 18.572 50.770 9.667 0.00 0.00 -0.060 C +ATOM 1451 CD1 ILE A 313 21.433 50.077 10.778 0.00 0.00 -0.065 C +ATOM 1452 H ILE A 313 21.092 52.997 7.118 0.00 0.00 0.164 HD +ATOM 1453 HA ILE A 313 19.552 50.438 7.023 0.00 0.00 0.064 H +ATOM 1454 HB ILE A 313 20.222 52.114 9.464 0.00 0.00 0.033 H +ATOM 1455 HG12 ILE A 313 20.624 49.119 9.026 0.00 0.00 0.027 H +ATOM 1456 HG13 ILE A 313 21.868 50.315 8.714 0.00 0.00 0.027 H +ATOM 1457 HG21 ILE A 313 18.686 50.818 10.744 0.00 0.00 0.023 H +ATOM 1458 HG22 ILE A 313 17.772 51.467 9.423 0.00 0.00 0.023 H +ATOM 1459 HG23 ILE A 313 18.280 49.765 9.361 0.00 0.00 0.023 H +ATOM 1460 HD11 ILE A 313 22.367 49.526 10.862 0.00 0.00 0.023 H +ATOM 1461 HD12 ILE A 313 21.596 51.088 11.148 0.00 0.00 0.023 H +ATOM 1462 HD13 ILE A 313 20.690 49.577 11.387 0.00 0.00 0.023 H +ATOM 1463 N ILE A 314 17.579 51.854 6.518 0.00 0.00 -0.342 N +ATOM 1464 CA ILE A 314 16.448 52.657 6.062 0.00 0.00 0.110 C +ATOM 1465 C ILE A 314 15.190 52.241 6.805 0.00 0.00 0.243 C +ATOM 1466 O ILE A 314 14.812 51.067 6.795 0.00 0.00 -0.273 OA +ATOM 1467 CB ILE A 314 16.270 52.564 4.535 0.00 0.00 -0.015 C +ATOM 1468 CG1 ILE A 314 17.574 52.951 3.807 0.00 0.00 -0.051 C +ATOM 1469 CG2 ILE A 314 15.141 53.508 4.083 0.00 0.00 -0.060 C +ATOM 1470 CD1 ILE A 314 18.421 51.751 3.372 0.00 0.00 -0.065 C +ATOM 1471 H ILE A 314 17.576 50.865 6.281 0.00 0.00 0.164 HD +ATOM 1472 HA ILE A 314 16.640 53.701 6.301 0.00 0.00 0.064 H +ATOM 1473 HB ILE A 314 15.988 51.546 4.261 0.00 0.00 0.033 H +ATOM 1474 HG12 ILE A 314 17.310 53.506 2.918 0.00 0.00 0.027 H +ATOM 1475 HG13 ILE A 314 18.175 53.614 4.428 0.00 0.00 0.027 H +ATOM 1476 HG21 ILE A 314 15.013 53.443 3.003 0.00 0.00 0.023 H +ATOM 1477 HG22 ILE A 314 14.195 53.234 4.548 0.00 0.00 0.023 H +ATOM 1478 HG23 ILE A 314 15.385 54.533 4.361 0.00 0.00 0.023 H +ATOM 1479 HD11 ILE A 314 19.225 52.091 2.720 0.00 0.00 0.023 H +ATOM 1480 HD12 ILE A 314 18.860 51.261 4.240 0.00 0.00 0.023 H +ATOM 1481 HD13 ILE A 314 17.808 51.034 2.833 0.00 0.00 0.023 H +ATOM 1482 N THR A 315 14.512 53.222 7.388 0.00 0.00 -0.340 N +ATOM 1483 CA THR A 315 13.203 53.056 8.024 0.00 0.00 0.134 C +ATOM 1484 C THR A 315 12.181 53.982 7.382 0.00 0.00 0.245 C +ATOM 1485 O THR A 315 12.522 54.889 6.617 0.00 0.00 -0.273 OA +ATOM 1486 CB THR A 315 13.248 53.295 9.543 0.00 0.00 0.080 C +ATOM 1487 OG1 THR A 315 13.462 54.653 9.858 0.00 0.00 -0.391 OA +ATOM 1488 CG2 THR A 315 14.326 52.461 10.237 0.00 0.00 -0.036 C +ATOM 1489 H THR A 315 14.871 54.171 7.314 0.00 0.00 0.164 HD +ATOM 1490 HA THR A 315 12.860 52.036 7.874 0.00 0.00 0.066 H +ATOM 1491 HB THR A 315 12.284 53.009 9.957 0.00 0.00 0.062 H +ATOM 1492 HG1 THR A 315 12.646 55.147 9.673 0.00 0.00 0.211 HD +ATOM 1493 HG21 THR A 315 14.230 52.574 11.316 0.00 0.00 0.026 H +ATOM 1494 HG22 THR A 315 14.201 51.411 9.981 0.00 0.00 0.026 H +ATOM 1495 HG23 THR A 315 15.318 52.793 9.935 0.00 0.00 0.026 H +ATOM 1496 N GLU A 316 10.910 53.780 7.714 0.00 0.00 -0.342 N +ATOM 1497 CA GLU A 316 9.880 54.791 7.464 0.00 0.00 0.108 C +ATOM 1498 C GLU A 316 10.270 56.151 8.077 0.00 0.00 0.243 C +ATOM 1499 O GLU A 316 11.031 56.223 9.049 0.00 0.00 -0.273 OA +ATOM 1500 CB GLU A 316 8.522 54.305 7.994 0.00 0.00 -0.013 C +ATOM 1501 CG GLU A 316 8.508 54.165 9.522 0.00 0.00 0.048 C +ATOM 1502 CD GLU A 316 7.229 53.516 10.046 0.00 0.00 0.303 C +ATOM 1503 OE1 GLU A 316 7.322 52.691 10.982 0.00 0.00 -0.252 OA +ATOM 1504 OE2 GLU A 316 6.114 53.802 9.561 0.00 0.00 -0.481 OA +ATOM 1505 H GLU A 316 10.683 52.999 8.320 0.00 0.00 0.164 HD +ATOM 1506 HA GLU A 316 9.788 54.931 6.387 0.00 0.00 0.063 H +ATOM 1507 HB2 GLU A 316 7.748 55.012 7.692 0.00 0.00 0.030 H +ATOM 1508 HB3 GLU A 316 8.292 53.341 7.540 0.00 0.00 0.030 H +ATOM 1509 HG2 GLU A 316 9.363 53.564 9.837 0.00 0.00 0.039 H +ATOM 1510 HG3 GLU A 316 8.608 55.152 9.975 0.00 0.00 0.039 H +ATOM 1511 N PHE A 317 9.739 57.228 7.498 0.00 0.00 -0.342 N +ATOM 1512 CA PHE A 317 9.797 58.571 8.064 0.00 0.00 0.112 C +ATOM 1513 C PHE A 317 8.452 58.897 8.718 0.00 0.00 0.243 C +ATOM 1514 O PHE A 317 7.405 58.702 8.105 0.00 0.00 -0.273 OA +ATOM 1515 CB PHE A 317 10.152 59.575 6.963 0.00 0.00 0.002 C +ATOM 1516 CG PHE A 317 10.249 61.000 7.458 0.00 0.00 -0.045 A +ATOM 1517 CD1 PHE A 317 11.397 61.424 8.153 0.00 0.00 -0.059 A +ATOM 1518 CD2 PHE A 317 9.174 61.888 7.271 0.00 0.00 -0.059 A +ATOM 1519 CE1 PHE A 317 11.461 62.733 8.665 0.00 0.00 -0.062 A +ATOM 1520 CE2 PHE A 317 9.252 63.202 7.763 0.00 0.00 -0.062 A +ATOM 1521 CZ PHE A 317 10.397 63.624 8.458 0.00 0.00 -0.062 A +ATOM 1522 H PHE A 317 9.088 57.099 6.737 0.00 0.00 0.164 HD +ATOM 1523 HA PHE A 317 10.574 58.619 8.828 0.00 0.00 0.064 H +ATOM 1524 HB2 PHE A 317 11.111 59.299 6.528 0.00 0.00 0.034 H +ATOM 1525 HB3 PHE A 317 9.400 59.523 6.174 0.00 0.00 0.034 H +ATOM 1526 HD1 PHE A 317 12.217 60.741 8.312 0.00 0.00 0.063 H +ATOM 1527 HD2 PHE A 317 8.279 61.559 6.763 0.00 0.00 0.063 H +ATOM 1528 HE1 PHE A 317 12.311 63.059 9.240 0.00 0.00 0.062 H +ATOM 1529 HE2 PHE A 317 8.423 63.883 7.630 0.00 0.00 0.062 H +ATOM 1530 HZ PHE A 317 10.442 64.630 8.851 0.00 0.00 0.062 H +ATOM 1531 N MET A 318 8.475 59.379 9.959 0.00 0.00 -0.342 N +ATOM 1532 CA MET A 318 7.268 59.676 10.734 0.00 0.00 0.109 C +ATOM 1533 C MET A 318 7.023 61.187 10.748 0.00 0.00 0.243 C +ATOM 1534 O MET A 318 7.858 61.936 11.259 0.00 0.00 -0.273 OA +ATOM 1535 CB MET A 318 7.435 59.111 12.147 0.00 0.00 -0.015 C +ATOM 1536 CG MET A 318 7.564 57.576 12.160 0.00 0.00 -0.005 C +ATOM 1537 SD MET A 318 6.014 56.661 11.956 0.00 0.00 -0.165 SA +ATOM 1538 CE MET A 318 5.228 57.005 13.552 0.00 0.00 -0.018 C +ATOM 1539 H MET A 318 9.365 59.598 10.378 0.00 0.00 0.164 HD +ATOM 1540 HA MET A 318 6.402 59.189 10.280 0.00 0.00 0.063 H +ATOM 1541 HB2 MET A 318 8.336 59.548 12.562 0.00 0.00 0.030 H +ATOM 1542 HB3 MET A 318 6.595 59.416 12.766 0.00 0.00 0.030 H +ATOM 1543 HG2 MET A 318 8.253 57.261 11.377 0.00 0.00 0.038 H +ATOM 1544 HG3 MET A 318 8.000 57.260 13.102 0.00 0.00 0.038 H +ATOM 1545 HE1 MET A 318 4.230 56.566 13.577 0.00 0.00 0.034 H +ATOM 1546 HE2 MET A 318 5.832 56.590 14.359 0.00 0.00 0.034 H +ATOM 1547 HE3 MET A 318 5.146 58.076 13.700 0.00 0.00 0.034 H +ATOM 1548 N THR A 319 5.886 61.614 10.185 0.00 0.00 -0.340 N +ATOM 1549 CA THR A 319 5.559 63.016 9.859 0.00 0.00 0.134 C +ATOM 1550 C THR A 319 5.870 64.023 10.971 0.00 0.00 0.245 C +ATOM 1551 O THR A 319 6.447 65.069 10.687 0.00 0.00 -0.273 OA +ATOM 1552 CB THR A 319 4.065 63.134 9.489 0.00 0.00 0.080 C +ATOM 1553 OG1 THR A 319 3.736 62.269 8.425 0.00 0.00 -0.391 OA +ATOM 1554 CG2 THR A 319 3.651 64.539 9.058 0.00 0.00 -0.036 C +ATOM 1555 H THR A 319 5.277 60.926 9.764 0.00 0.00 0.164 HD +ATOM 1556 HA THR A 319 6.140 63.313 8.988 0.00 0.00 0.066 H +ATOM 1557 HB THR A 319 3.468 62.849 10.355 0.00 0.00 0.062 H +ATOM 1558 HG1 THR A 319 2.772 62.361 8.298 0.00 0.00 0.211 HD +ATOM 1559 HG21 THR A 319 2.606 64.530 8.744 0.00 0.00 0.026 H +ATOM 1560 HG22 THR A 319 3.738 65.233 9.893 0.00 0.00 0.026 H +ATOM 1561 HG23 THR A 319 4.277 64.879 8.234 0.00 0.00 0.026 H +ATOM 1562 N TYR A 320 5.513 63.721 12.223 0.00 0.00 -0.342 N +ATOM 1563 CA TYR A 320 5.569 64.680 13.334 0.00 0.00 0.112 C +ATOM 1564 C TYR A 320 6.810 64.552 14.230 0.00 0.00 0.243 C +ATOM 1565 O TYR A 320 6.877 65.187 15.280 0.00 0.00 -0.273 OA +ATOM 1566 CB TYR A 320 4.258 64.618 14.124 0.00 0.00 0.002 C +ATOM 1567 CG TYR A 320 3.063 65.048 13.302 0.00 0.00 -0.045 A +ATOM 1568 CD1 TYR A 320 2.204 64.091 12.731 0.00 0.00 -0.055 A +ATOM 1569 CD2 TYR A 320 2.851 66.419 13.066 0.00 0.00 -0.055 A +ATOM 1570 CE1 TYR A 320 1.130 64.509 11.923 0.00 0.00 -0.020 A +ATOM 1571 CE2 TYR A 320 1.769 66.839 12.273 0.00 0.00 -0.020 A +ATOM 1572 CZ TYR A 320 0.903 65.883 11.706 0.00 0.00 0.115 A +ATOM 1573 OH TYR A 320 -0.156 66.300 10.969 0.00 0.00 -0.508 OA +ATOM 1574 H TYR A 320 5.126 62.807 12.424 0.00 0.00 0.164 HD +ATOM 1575 HA TYR A 320 5.630 65.685 12.913 0.00 0.00 0.064 H +ATOM 1576 HB2 TYR A 320 4.105 63.607 14.495 0.00 0.00 0.034 H +ATOM 1577 HB3 TYR A 320 4.327 65.280 14.985 0.00 0.00 0.034 H +ATOM 1578 HD1 TYR A 320 2.368 63.042 12.916 0.00 0.00 0.063 H +ATOM 1579 HD2 TYR A 320 3.517 67.151 13.502 0.00 0.00 0.063 H +ATOM 1580 HE1 TYR A 320 0.466 63.800 11.457 0.00 0.00 0.066 H +ATOM 1581 HE2 TYR A 320 1.598 67.889 12.102 0.00 0.00 0.066 H +ATOM 1582 HH TYR A 320 -0.370 67.216 11.121 0.00 0.00 0.293 HD +ATOM 1583 N GLY A 321 7.820 63.778 13.824 0.00 0.00 -0.345 N +ATOM 1584 CA GLY A 321 9.080 63.696 14.566 0.00 0.00 0.097 C +ATOM 1585 C GLY A 321 8.954 62.985 15.916 0.00 0.00 0.240 C +ATOM 1586 O GLY A 321 8.145 62.067 16.067 0.00 0.00 -0.273 OA +ATOM 1587 H GLY A 321 7.719 63.267 12.955 0.00 0.00 0.164 HD +ATOM 1588 HA2 GLY A 321 9.816 63.165 13.966 0.00 0.00 0.059 H +ATOM 1589 HA3 GLY A 321 9.447 64.706 14.742 0.00 0.00 0.059 H +ATOM 1590 N ASN A 322 9.831 63.324 16.869 0.00 0.00 -0.342 N +ATOM 1591 CA ASN A 322 9.881 62.634 18.160 0.00 0.00 0.116 C +ATOM 1592 C ASN A 322 8.741 63.051 19.103 0.00 0.00 0.243 C +ATOM 1593 O ASN A 322 8.289 64.193 19.099 0.00 0.00 -0.273 OA +ATOM 1594 CB ASN A 322 11.264 62.758 18.827 0.00 0.00 0.056 C +ATOM 1595 CG ASN A 322 11.511 64.117 19.454 0.00 0.00 0.220 C +ATOM 1596 OD1 ASN A 322 11.057 64.356 20.559 0.00 0.00 -0.275 OA +ATOM 1597 ND2 ASN A 322 12.233 65.003 18.810 0.00 0.00 -0.370 N +ATOM 1598 H ASN A 322 10.375 64.164 16.750 0.00 0.00 0.164 HD +ATOM 1599 HA ASN A 322 9.729 61.582 17.945 0.00 0.00 0.064 H +ATOM 1600 HB2 ASN A 322 11.317 62.025 19.632 0.00 0.00 0.039 H +ATOM 1601 HB3 ASN A 322 12.047 62.510 18.129 0.00 0.00 0.039 H +ATOM 1602 HD21 ASN A 322 12.712 64.819 17.951 0.00 0.00 0.159 HD +ATOM 1603 HD22 ASN A 322 12.352 65.927 19.252 0.00 0.00 0.159 HD +ATOM 1604 N LEU A 323 8.309 62.124 19.960 0.00 0.00 -0.342 N +ATOM 1605 CA LEU A 323 7.198 62.336 20.887 0.00 0.00 0.108 C +ATOM 1606 C LEU A 323 7.480 63.417 21.940 0.00 0.00 0.243 C +ATOM 1607 O LEU A 323 6.545 64.090 22.363 0.00 0.00 -0.273 OA +ATOM 1608 CB LEU A 323 6.842 60.989 21.543 0.00 0.00 -0.021 C +ATOM 1609 CG LEU A 323 5.719 61.038 22.595 0.00 0.00 -0.045 C +ATOM 1610 CD1 LEU A 323 4.374 61.416 21.982 0.00 0.00 -0.063 C +ATOM 1611 CD2 LEU A 323 5.579 59.671 23.260 0.00 0.00 -0.063 C +ATOM 1612 H LEU A 323 8.744 61.210 19.926 0.00 0.00 0.164 HD +ATOM 1613 HA LEU A 323 6.340 62.678 20.310 0.00 0.00 0.063 H +ATOM 1614 HB2 LEU A 323 6.570 60.277 20.763 0.00 0.00 0.030 H +ATOM 1615 HB3 LEU A 323 7.733 60.626 22.043 0.00 0.00 0.030 H +ATOM 1616 HG LEU A 323 5.975 61.751 23.374 0.00 0.00 0.030 H +ATOM 1617 HD11 LEU A 323 3.612 61.436 22.758 0.00 0.00 0.023 H +ATOM 1618 HD12 LEU A 323 4.429 62.408 21.537 0.00 0.00 0.023 H +ATOM 1619 HD13 LEU A 323 4.086 60.695 21.219 0.00 0.00 0.023 H +ATOM 1620 HD21 LEU A 323 4.789 59.712 24.009 0.00 0.00 0.023 H +ATOM 1621 HD22 LEU A 323 5.324 58.921 22.513 0.00 0.00 0.023 H +ATOM 1622 HD23 LEU A 323 6.512 59.402 23.749 0.00 0.00 0.023 H +ATOM 1623 N LEU A 324 8.731 63.583 22.387 0.00 0.00 -0.343 N +ATOM 1624 CA LEU A 324 9.054 64.560 23.431 0.00 0.00 0.108 C +ATOM 1625 C LEU A 324 8.772 65.994 22.966 0.00 0.00 0.243 C +ATOM 1626 O LEU A 324 8.081 66.733 23.665 0.00 0.00 -0.273 OA +ATOM 1627 CB LEU A 324 10.511 64.384 23.897 0.00 0.00 -0.021 C +ATOM 1628 CG LEU A 324 10.946 65.377 24.991 0.00 0.00 -0.045 C +ATOM 1629 CD1 LEU A 324 10.072 65.263 26.242 0.00 0.00 -0.063 C +ATOM 1630 CD2 LEU A 324 12.393 65.085 25.398 0.00 0.00 -0.063 C +ATOM 1631 H LEU A 324 9.483 63.111 21.907 0.00 0.00 0.164 HD +ATOM 1632 HA LEU A 324 8.392 64.368 24.275 0.00 0.00 0.063 H +ATOM 1633 HB2 LEU A 324 10.633 63.372 24.276 0.00 0.00 0.030 H +ATOM 1634 HB3 LEU A 324 11.178 64.512 23.046 0.00 0.00 0.030 H +ATOM 1635 HG LEU A 324 10.898 66.398 24.615 0.00 0.00 0.030 H +ATOM 1636 HD11 LEU A 324 10.475 65.871 27.046 0.00 0.00 0.023 H +ATOM 1637 HD12 LEU A 324 9.065 65.612 26.021 0.00 0.00 0.023 H +ATOM 1638 HD13 LEU A 324 10.029 64.228 26.581 0.00 0.00 0.023 H +ATOM 1639 HD21 LEU A 324 12.716 65.812 26.138 0.00 0.00 0.023 H +ATOM 1640 HD22 LEU A 324 12.459 64.083 25.820 0.00 0.00 0.023 H +ATOM 1641 HD23 LEU A 324 13.032 65.163 24.518 0.00 0.00 0.023 H +ATOM 1642 N ASP A 325 9.281 66.366 21.795 0.00 0.00 -0.342 N +ATOM 1643 CA ASP A 325 9.027 67.682 21.206 0.00 0.00 0.118 C +ATOM 1644 C ASP A 325 7.574 67.810 20.728 0.00 0.00 0.243 C +ATOM 1645 O ASP A 325 6.941 68.832 20.988 0.00 0.00 -0.273 OA +ATOM 1646 CB ASP A 325 10.054 67.969 20.104 0.00 0.00 0.075 C +ATOM 1647 CG ASP A 325 11.501 67.979 20.625 0.00 0.00 0.305 C +ATOM 1648 OD1 ASP A 325 11.725 68.300 21.823 0.00 0.00 -0.252 OA +ATOM 1649 OD2 ASP A 325 12.395 67.607 19.828 0.00 0.00 -0.481 OA +ATOM 1650 H ASP A 325 9.868 65.715 21.282 0.00 0.00 0.164 HD +ATOM 1651 HA ASP A 325 9.170 68.442 21.973 0.00 0.00 0.064 H +ATOM 1652 HB2 ASP A 325 9.953 67.217 19.321 0.00 0.00 0.041 H +ATOM 1653 HB3 ASP A 325 9.838 68.942 19.666 0.00 0.00 0.041 H +ATOM 1654 N TYR A 326 6.979 66.741 20.176 0.00 0.00 -0.342 N +ATOM 1655 CA TYR A 326 5.556 66.743 19.814 0.00 0.00 0.112 C +ATOM 1656 C TYR A 326 4.651 67.087 21.006 0.00 0.00 0.243 C +ATOM 1657 O TYR A 326 3.803 67.967 20.902 0.00 0.00 -0.273 OA +ATOM 1658 CB TYR A 326 5.145 65.392 19.216 0.00 0.00 0.002 C +ATOM 1659 CG TYR A 326 3.689 65.357 18.791 0.00 0.00 -0.045 A +ATOM 1660 CD1 TYR A 326 3.323 65.955 17.572 0.00 0.00 -0.055 A +ATOM 1661 CD2 TYR A 326 2.700 64.785 19.620 0.00 0.00 -0.055 A +ATOM 1662 CE1 TYR A 326 1.977 65.969 17.168 0.00 0.00 -0.020 A +ATOM 1663 CE2 TYR A 326 1.348 64.806 19.224 0.00 0.00 -0.020 A +ATOM 1664 CZ TYR A 326 0.987 65.404 17.995 0.00 0.00 0.115 A +ATOM 1665 OH TYR A 326 -0.308 65.452 17.600 0.00 0.00 -0.508 OA +ATOM 1666 H TYR A 326 7.541 65.926 19.951 0.00 0.00 0.164 HD +ATOM 1667 HA TYR A 326 5.400 67.514 19.058 0.00 0.00 0.064 H +ATOM 1668 HB2 TYR A 326 5.771 65.186 18.346 0.00 0.00 0.034 H +ATOM 1669 HB3 TYR A 326 5.320 64.609 19.949 0.00 0.00 0.034 H +ATOM 1670 HD1 TYR A 326 4.081 66.415 16.952 0.00 0.00 0.063 H +ATOM 1671 HD2 TYR A 326 2.980 64.338 20.564 0.00 0.00 0.063 H +ATOM 1672 HE1 TYR A 326 1.685 66.422 16.232 0.00 0.00 0.066 H +ATOM 1673 HE2 TYR A 326 0.590 64.362 19.850 0.00 0.00 0.066 H +ATOM 1674 HH TYR A 326 -0.938 65.452 18.322 0.00 0.00 0.293 HD +ATOM 1675 N LEU A 327 4.851 66.449 22.166 0.00 0.00 -0.343 N +ATOM 1676 CA LEU A 327 4.087 66.740 23.388 0.00 0.00 0.108 C +ATOM 1677 C LEU A 327 4.238 68.197 23.854 0.00 0.00 0.243 C +ATOM 1678 O LEU A 327 3.297 68.762 24.411 0.00 0.00 -0.273 OA +ATOM 1679 CB LEU A 327 4.577 65.817 24.518 0.00 0.00 -0.021 C +ATOM 1680 CG LEU A 327 4.080 64.366 24.463 0.00 0.00 -0.045 C +ATOM 1681 CD1 LEU A 327 4.944 63.513 25.394 0.00 0.00 -0.063 C +ATOM 1682 CD2 LEU A 327 2.627 64.246 24.926 0.00 0.00 -0.063 C +ATOM 1683 H LEU A 327 5.580 65.744 22.205 0.00 0.00 0.164 HD +ATOM 1684 HA LEU A 327 3.026 66.573 23.202 0.00 0.00 0.063 H +ATOM 1685 HB2 LEU A 327 5.669 65.825 24.511 0.00 0.00 0.030 H +ATOM 1686 HB3 LEU A 327 4.266 66.238 25.470 0.00 0.00 0.030 H +ATOM 1687 HG LEU A 327 4.159 63.979 23.450 0.00 0.00 0.030 H +ATOM 1688 HD11 LEU A 327 4.608 62.479 25.361 0.00 0.00 0.023 H +ATOM 1689 HD12 LEU A 327 5.980 63.555 25.060 0.00 0.00 0.023 H +ATOM 1690 HD13 LEU A 327 4.883 63.891 26.414 0.00 0.00 0.023 H +ATOM 1691 HD21 LEU A 327 2.346 63.197 24.962 0.00 0.00 0.023 H +ATOM 1692 HD22 LEU A 327 2.505 64.666 25.924 0.00 0.00 0.023 H +ATOM 1693 HD23 LEU A 327 1.969 64.773 24.236 0.00 0.00 0.023 H +ATOM 1694 N ARG A 328 5.420 68.791 23.662 0.00 0.00 -0.343 N +ATOM 1695 CA ARG A 328 5.727 70.172 24.065 0.00 0.00 0.108 C +ATOM 1696 C ARG A 328 5.128 71.210 23.121 0.00 0.00 0.243 C +ATOM 1697 O ARG A 328 4.790 72.303 23.573 0.00 0.00 -0.273 OA +ATOM 1698 CB ARG A 328 7.248 70.346 24.124 0.00 0.00 -0.021 C +ATOM 1699 CG ARG A 328 7.852 69.575 25.298 0.00 0.00 -0.020 C +ATOM 1700 CD ARG A 328 9.371 69.521 25.160 0.00 0.00 0.064 C +ATOM 1701 NE ARG A 328 9.960 68.930 26.366 0.00 0.00 -0.278 N +ATOM 1702 CZ ARG A 328 11.234 68.768 26.625 0.00 0.00 0.338 C +ATOM 1703 NH1 ARG A 328 12.157 69.078 25.757 0.00 0.00 -0.291 N +ATOM 1704 NH2 ARG A 328 11.571 68.272 27.782 0.00 0.00 -0.291 N +ATOM 1705 H ARG A 328 6.127 68.272 23.153 0.00 0.00 0.164 HD +ATOM 1706 HA ARG A 328 5.296 70.364 25.046 0.00 0.00 0.063 H +ATOM 1707 HB2 ARG A 328 7.686 70.004 23.187 0.00 0.00 0.029 H +ATOM 1708 HB3 ARG A 328 7.487 71.404 24.239 0.00 0.00 0.029 H +ATOM 1709 HG2 ARG A 328 7.579 70.077 26.227 0.00 0.00 0.030 H +ATOM 1710 HG3 ARG A 328 7.460 68.561 25.329 0.00 0.00 0.030 H +ATOM 1711 HD2 ARG A 328 9.623 68.918 24.283 0.00 0.00 0.066 H +ATOM 1712 HD3 ARG A 328 9.753 70.533 25.015 0.00 0.00 0.066 H +ATOM 1713 HE ARG A 328 9.311 68.590 27.066 0.00 0.00 0.260 HD +ATOM 1714 HH11 ARG A 328 11.848 69.286 24.811 0.00 0.00 0.256 HD +ATOM 1715 HH12 ARG A 328 13.118 68.869 25.916 0.00 0.00 0.256 HD +ATOM 1716 HH21 ARG A 328 10.806 67.980 28.384 0.00 0.00 0.256 HD +ATOM 1717 HH22 ARG A 328 12.525 68.126 28.034 0.00 0.00 0.256 HD +ATOM 1718 N GLU A 329 5.023 70.877 21.839 0.00 0.00 -0.343 N +ATOM 1719 CA GLU A 329 4.602 71.783 20.765 0.00 0.00 0.108 C +ATOM 1720 C GLU A 329 3.145 71.583 20.308 0.00 0.00 0.243 C +ATOM 1721 O GLU A 329 2.639 72.376 19.513 0.00 0.00 -0.273 OA +ATOM 1722 CB GLU A 329 5.575 71.635 19.581 0.00 0.00 -0.013 C +ATOM 1723 CG GLU A 329 7.000 72.094 19.940 0.00 0.00 0.048 C +ATOM 1724 CD GLU A 329 8.032 71.802 18.840 0.00 0.00 0.303 C +ATOM 1725 OE1 GLU A 329 7.655 71.799 17.645 0.00 0.00 -0.252 OA +ATOM 1726 OE2 GLU A 329 9.222 71.661 19.206 0.00 0.00 -0.481 OA +ATOM 1727 H GLU A 329 5.436 69.993 21.554 0.00 0.00 0.164 HD +ATOM 1728 HA GLU A 329 4.667 72.812 21.117 0.00 0.00 0.063 H +ATOM 1729 HB2 GLU A 329 5.593 70.590 19.266 0.00 0.00 0.030 H +ATOM 1730 HB3 GLU A 329 5.214 72.238 18.748 0.00 0.00 0.030 H +ATOM 1731 HG2 GLU A 329 6.976 73.169 20.137 0.00 0.00 0.039 H +ATOM 1732 HG3 GLU A 329 7.323 71.603 20.859 0.00 0.00 0.039 H +ATOM 1733 N CYS A 330 2.450 70.545 20.785 0.00 0.00 -0.342 N +ATOM 1734 CA CYS A 330 1.114 70.211 20.297 0.00 0.00 0.117 C +ATOM 1735 C CYS A 330 0.011 71.202 20.703 0.00 0.00 0.244 C +ATOM 1736 O CYS A 330 0.041 71.894 21.727 0.00 0.00 -0.273 OA +ATOM 1737 CB CYS A 330 0.727 68.778 20.697 0.00 0.00 0.020 C +ATOM 1738 SG CYS A 330 0.435 68.637 22.488 0.00 0.00 -0.177 SA +ATOM 1739 H CYS A 330 2.923 69.874 21.377 0.00 0.00 0.164 HD +ATOM 1740 HA CYS A 330 1.171 70.236 19.207 0.00 0.00 0.064 H +ATOM 1741 HB2 CYS A 330 -0.185 68.505 20.167 0.00 0.00 0.040 H +ATOM 1742 HB3 CYS A 330 1.508 68.085 20.383 0.00 0.00 0.040 H +ATOM 1743 HG CYS A 330 0.263 67.312 22.513 0.00 0.00 0.102 HD +ATOM 1744 N ASN A 331 -1.060 71.175 19.911 0.00 0.00 -0.342 N +ATOM 1745 CA ASN A 331 -2.348 71.724 20.295 0.00 0.00 0.116 C +ATOM 1746 C ASN A 331 -2.962 70.847 21.401 0.00 0.00 0.243 C +ATOM 1747 O ASN A 331 -3.503 69.779 21.120 0.00 0.00 -0.273 OA +ATOM 1748 CB ASN A 331 -3.219 71.775 19.028 0.00 0.00 0.056 C +ATOM 1749 CG ASN A 331 -4.634 72.243 19.298 0.00 0.00 0.220 C +ATOM 1750 OD1 ASN A 331 -4.998 72.628 20.400 0.00 0.00 -0.275 OA +ATOM 1751 ND2 ASN A 331 -5.477 72.207 18.297 0.00 0.00 -0.370 N +ATOM 1752 H ASN A 331 -1.027 70.589 19.091 0.00 0.00 0.164 HD +ATOM 1753 HA ASN A 331 -2.216 72.737 20.679 0.00 0.00 0.064 H +ATOM 1754 HB2 ASN A 331 -2.765 72.452 18.306 0.00 0.00 0.039 H +ATOM 1755 HB3 ASN A 331 -3.268 70.783 18.577 0.00 0.00 0.039 H +ATOM 1756 HD21 ASN A 331 -5.204 71.737 17.444 0.00 0.00 0.159 HD +ATOM 1757 HD22 ASN A 331 -6.432 72.437 18.492 0.00 0.00 0.159 HD +ATOM 1758 N ARG A 332 -2.923 71.298 22.659 0.00 0.00 -0.343 N +ATOM 1759 CA ARG A 332 -3.477 70.534 23.797 0.00 0.00 0.108 C +ATOM 1760 C ARG A 332 -4.998 70.331 23.765 0.00 0.00 0.243 C +ATOM 1761 O ARG A 332 -5.500 69.481 24.488 0.00 0.00 -0.273 OA +ATOM 1762 CB ARG A 332 -3.075 71.175 25.128 0.00 0.00 -0.021 C +ATOM 1763 CG ARG A 332 -1.556 71.253 25.305 0.00 0.00 -0.020 C +ATOM 1764 CD ARG A 332 -1.246 71.571 26.767 0.00 0.00 0.064 C +ATOM 1765 NE ARG A 332 0.200 71.729 26.977 0.00 0.00 -0.278 N +ATOM 1766 CZ ARG A 332 0.809 71.779 28.144 0.00 0.00 0.338 C +ATOM 1767 NH1 ARG A 332 0.153 71.697 29.270 0.00 0.00 -0.291 N +ATOM 1768 NH2 ARG A 332 2.105 71.888 28.200 0.00 0.00 -0.291 N +ATOM 1769 H ARG A 332 -2.367 72.123 22.838 0.00 0.00 0.164 HD +ATOM 1770 HA ARG A 332 -3.063 69.521 23.772 0.00 0.00 0.063 H +ATOM 1771 HB2 ARG A 332 -3.505 72.175 25.200 0.00 0.00 0.029 H +ATOM 1772 HB3 ARG A 332 -3.490 70.564 25.934 0.00 0.00 0.029 H +ATOM 1773 HG2 ARG A 332 -1.102 70.299 25.038 0.00 0.00 0.030 H +ATOM 1774 HG3 ARG A 332 -1.147 72.032 24.661 0.00 0.00 0.030 H +ATOM 1775 HD2 ARG A 332 -1.760 72.491 27.049 0.00 0.00 0.066 H +ATOM 1776 HD3 ARG A 332 -1.619 70.749 27.381 0.00 0.00 0.066 H +ATOM 1777 HE ARG A 332 0.779 71.700 26.150 0.00 0.00 0.260 HD +ATOM 1778 HH11 ARG A 332 -0.827 71.480 29.214 0.00 0.00 0.256 HD +ATOM 1779 HH12 ARG A 332 0.659 71.606 30.128 0.00 0.00 0.256 HD +ATOM 1780 HH21 ARG A 332 2.632 71.841 27.339 0.00 0.00 0.256 HD +ATOM 1781 HH22 ARG A 332 2.591 71.785 29.070 0.00 0.00 0.256 HD +ATOM 1782 N GLN A 333 -5.735 71.100 22.957 0.00 0.00 -0.343 N +ATOM 1783 CA GLN A 333 -7.164 70.837 22.732 0.00 0.00 0.108 C +ATOM 1784 C GLN A 333 -7.365 69.611 21.835 0.00 0.00 0.243 C +ATOM 1785 O GLN A 333 -8.318 68.859 22.008 0.00 0.00 -0.273 OA +ATOM 1786 CB GLN A 333 -7.841 72.070 22.108 0.00 0.00 -0.015 C +ATOM 1787 CG GLN A 333 -7.827 73.289 23.041 0.00 0.00 0.029 C +ATOM 1788 CD GLN A 333 -8.675 73.053 24.286 0.00 0.00 0.217 C +ATOM 1789 OE1 GLN A 333 -9.816 72.643 24.216 0.00 0.00 -0.275 OA +ATOM 1790 NE2 GLN A 333 -8.165 73.306 25.471 0.00 0.00 -0.370 N +ATOM 1791 H GLN A 333 -5.268 71.755 22.344 0.00 0.00 0.164 HD +ATOM 1792 HA GLN A 333 -7.652 70.610 23.683 0.00 0.00 0.063 H +ATOM 1793 HB2 GLN A 333 -7.352 72.328 21.172 0.00 0.00 0.030 H +ATOM 1794 HB3 GLN A 333 -8.876 71.821 21.871 0.00 0.00 0.030 H +ATOM 1795 HG2 GLN A 333 -6.804 73.534 23.325 0.00 0.00 0.037 H +ATOM 1796 HG3 GLN A 333 -8.239 74.145 22.509 0.00 0.00 0.037 H +ATOM 1797 HE21 GLN A 333 -7.226 73.625 25.581 0.00 0.00 0.159 HD +ATOM 1798 HE22 GLN A 333 -8.777 73.109 26.248 0.00 0.00 0.159 HD +ATOM 1799 N GLU A 334 -6.456 69.399 20.883 0.00 0.00 -0.343 N +ATOM 1800 CA GLU A 334 -6.451 68.223 20.015 0.00 0.00 0.108 C +ATOM 1801 C GLU A 334 -5.855 67.008 20.739 0.00 0.00 0.243 C +ATOM 1802 O GLU A 334 -6.488 65.958 20.824 0.00 0.00 -0.273 OA +ATOM 1803 CB GLU A 334 -5.672 68.583 18.745 0.00 0.00 -0.013 C +ATOM 1804 CG GLU A 334 -5.584 67.458 17.714 0.00 0.00 0.048 C +ATOM 1805 CD GLU A 334 -4.425 67.724 16.754 0.00 0.00 0.303 C +ATOM 1806 OE1 GLU A 334 -4.373 68.854 16.213 0.00 0.00 -0.252 OA +ATOM 1807 OE2 GLU A 334 -3.585 66.803 16.624 0.00 0.00 -0.481 OA +ATOM 1808 H GLU A 334 -5.653 70.010 20.839 0.00 0.00 0.164 HD +ATOM 1809 HA GLU A 334 -7.474 67.966 19.735 0.00 0.00 0.063 H +ATOM 1810 HB2 GLU A 334 -6.138 69.450 18.277 0.00 0.00 0.030 H +ATOM 1811 HB3 GLU A 334 -4.660 68.861 19.032 0.00 0.00 0.030 H +ATOM 1812 HG2 GLU A 334 -5.418 66.505 18.215 0.00 0.00 0.039 H +ATOM 1813 HG3 GLU A 334 -6.526 67.393 17.167 0.00 0.00 0.039 H +ATOM 1814 N VAL A 335 -4.657 67.159 21.314 0.00 0.00 -0.342 N +ATOM 1815 CA VAL A 335 -3.969 66.125 22.105 0.00 0.00 0.110 C +ATOM 1816 C VAL A 335 -4.518 66.113 23.536 0.00 0.00 0.243 C +ATOM 1817 O VAL A 335 -3.832 66.458 24.493 0.00 0.00 -0.273 OA +ATOM 1818 CB VAL A 335 -2.435 66.286 22.042 0.00 0.00 -0.018 C +ATOM 1819 CG1 VAL A 335 -1.692 65.119 22.712 0.00 0.00 -0.060 C +ATOM 1820 CG2 VAL A 335 -1.948 66.332 20.587 0.00 0.00 -0.060 C +ATOM 1821 H VAL A 335 -4.203 68.061 21.217 0.00 0.00 0.164 HD +ATOM 1822 HA VAL A 335 -4.210 65.157 21.666 0.00 0.00 0.063 H +ATOM 1823 HB VAL A 335 -2.148 67.216 22.532 0.00 0.00 0.032 H +ATOM 1824 HG11 VAL A 335 -0.617 65.279 22.647 0.00 0.00 0.023 H +ATOM 1825 HG12 VAL A 335 -1.958 65.047 23.764 0.00 0.00 0.023 H +ATOM 1826 HG13 VAL A 335 -1.945 64.182 22.219 0.00 0.00 0.023 H +ATOM 1827 HG21 VAL A 335 -0.861 66.341 20.558 0.00 0.00 0.023 H +ATOM 1828 HG22 VAL A 335 -2.316 65.458 20.048 0.00 0.00 0.023 H +ATOM 1829 HG23 VAL A 335 -2.316 67.232 20.094 0.00 0.00 0.023 H +ATOM 1830 N SER A 336 -5.796 65.766 23.669 0.00 0.00 -0.340 N +ATOM 1831 CA SER A 336 -6.510 65.697 24.948 0.00 0.00 0.131 C +ATOM 1832 C SER A 336 -6.167 64.432 25.759 0.00 0.00 0.245 C +ATOM 1833 O SER A 336 -5.369 63.591 25.341 0.00 0.00 -0.273 OA +ATOM 1834 CB SER A 336 -8.013 65.795 24.670 0.00 0.00 0.072 C +ATOM 1835 OG SER A 336 -8.451 64.652 23.965 0.00 0.00 -0.394 OA +ATOM 1836 H SER A 336 -6.307 65.545 22.821 0.00 0.00 0.164 HD +ATOM 1837 HA SER A 336 -6.227 66.563 25.547 0.00 0.00 0.066 H +ATOM 1838 HB2 SER A 336 -8.563 65.877 25.608 0.00 0.00 0.059 H +ATOM 1839 HB3 SER A 336 -8.210 66.688 24.073 0.00 0.00 0.059 H +ATOM 1840 HG SER A 336 -8.854 64.951 23.142 0.00 0.00 0.210 HD +ATOM 1841 N ALA A 337 -6.787 64.266 26.934 0.00 0.00 -0.343 N +ATOM 1842 CA ALA A 337 -6.529 63.145 27.846 0.00 0.00 0.105 C +ATOM 1843 C ALA A 337 -6.720 61.757 27.197 0.00 0.00 0.242 C +ATOM 1844 O ALA A 337 -5.891 60.869 27.398 0.00 0.00 -0.273 OA +ATOM 1845 CB ALA A 337 -7.436 63.311 29.071 0.00 0.00 -0.036 C +ATOM 1846 H ALA A 337 -7.457 64.961 27.225 0.00 0.00 0.164 HD +ATOM 1847 HA ALA A 337 -5.492 63.203 28.177 0.00 0.00 0.063 H +ATOM 1848 HB1 ALA A 337 -7.239 62.509 29.783 0.00 0.00 0.026 H +ATOM 1849 HB2 ALA A 337 -7.239 64.265 29.559 0.00 0.00 0.026 H +ATOM 1850 HB3 ALA A 337 -8.485 63.267 28.777 0.00 0.00 0.026 H +ATOM 1851 N VAL A 338 -7.756 61.582 26.367 0.00 0.00 -0.342 N +ATOM 1852 CA VAL A 338 -7.991 60.332 25.616 0.00 0.00 0.110 C +ATOM 1853 C VAL A 338 -6.874 60.051 24.604 0.00 0.00 0.243 C +ATOM 1854 O VAL A 338 -6.481 58.900 24.418 0.00 0.00 -0.273 OA +ATOM 1855 CB VAL A 338 -9.385 60.336 24.951 0.00 0.00 -0.018 C +ATOM 1856 CG1 VAL A 338 -9.622 61.523 24.010 0.00 0.00 -0.060 C +ATOM 1857 CG2 VAL A 338 -9.652 59.050 24.162 0.00 0.00 -0.060 C +ATOM 1858 H VAL A 338 -8.402 62.347 26.236 0.00 0.00 0.164 HD +ATOM 1859 HA VAL A 338 -7.981 59.506 26.327 0.00 0.00 0.063 H +ATOM 1860 HB VAL A 338 -10.129 60.394 25.747 0.00 0.00 0.032 H +ATOM 1861 HG11 VAL A 338 -10.616 61.447 23.570 0.00 0.00 0.023 H +ATOM 1862 HG12 VAL A 338 -9.586 62.450 24.576 0.00 0.00 0.023 H +ATOM 1863 HG13 VAL A 338 -8.886 61.544 23.208 0.00 0.00 0.023 H +ATOM 1864 HG21 VAL A 338 -10.695 59.020 23.849 0.00 0.00 0.023 H +ATOM 1865 HG22 VAL A 338 -9.018 58.995 23.278 0.00 0.00 0.023 H +ATOM 1866 HG23 VAL A 338 -9.461 58.183 24.797 0.00 0.00 0.023 H +ATOM 1867 N VAL A 339 -6.300 61.095 23.996 0.00 0.00 -0.342 N +ATOM 1868 CA VAL A 339 -5.160 60.960 23.078 0.00 0.00 0.110 C +ATOM 1869 C VAL A 339 -3.891 60.584 23.842 0.00 0.00 0.243 C +ATOM 1870 O VAL A 339 -3.169 59.683 23.421 0.00 0.00 -0.273 OA +ATOM 1871 CB VAL A 339 -4.940 62.236 22.244 0.00 0.00 -0.018 C +ATOM 1872 CG1 VAL A 339 -3.754 62.072 21.288 0.00 0.00 -0.060 C +ATOM 1873 CG2 VAL A 339 -6.188 62.571 21.421 0.00 0.00 -0.060 C +ATOM 1874 H VAL A 339 -6.612 62.027 24.237 0.00 0.00 0.164 HD +ATOM 1875 HA VAL A 339 -5.371 60.147 22.385 0.00 0.00 0.063 H +ATOM 1876 HB VAL A 339 -4.723 63.073 22.904 0.00 0.00 0.032 H +ATOM 1877 HG11 VAL A 339 -3.654 62.965 20.672 0.00 0.00 0.023 H +ATOM 1878 HG12 VAL A 339 -2.825 61.935 21.839 0.00 0.00 0.023 H +ATOM 1879 HG13 VAL A 339 -3.918 61.212 20.640 0.00 0.00 0.023 H +ATOM 1880 HG21 VAL A 339 -5.981 63.418 20.768 0.00 0.00 0.023 H +ATOM 1881 HG22 VAL A 339 -6.471 61.719 20.803 0.00 0.00 0.023 H +ATOM 1882 HG23 VAL A 339 -7.013 62.841 22.076 0.00 0.00 0.023 H +ATOM 1883 N LEU A 340 -3.623 61.207 24.995 0.00 0.00 -0.343 N +ATOM 1884 CA LEU A 340 -2.494 60.821 25.855 0.00 0.00 0.108 C +ATOM 1885 C LEU A 340 -2.584 59.344 26.271 0.00 0.00 0.243 C +ATOM 1886 O LEU A 340 -1.598 58.608 26.175 0.00 0.00 -0.273 OA +ATOM 1887 CB LEU A 340 -2.422 61.727 27.099 0.00 0.00 -0.021 C +ATOM 1888 CG LEU A 340 -2.168 63.225 26.846 0.00 0.00 -0.045 C +ATOM 1889 CD1 LEU A 340 -2.031 63.934 28.191 0.00 0.00 -0.063 C +ATOM 1890 CD2 LEU A 340 -0.900 63.505 26.043 0.00 0.00 -0.063 C +ATOM 1891 H LEU A 340 -4.245 61.952 25.296 0.00 0.00 0.164 HD +ATOM 1892 HA LEU A 340 -1.567 60.920 25.296 0.00 0.00 0.063 H +ATOM 1893 HB2 LEU A 340 -3.356 61.631 27.653 0.00 0.00 0.030 H +ATOM 1894 HB3 LEU A 340 -1.627 61.349 27.742 0.00 0.00 0.030 H +ATOM 1895 HG LEU A 340 -3.013 63.654 26.314 0.00 0.00 0.030 H +ATOM 1896 HD11 LEU A 340 -1.891 65.000 28.029 0.00 0.00 0.023 H +ATOM 1897 HD12 LEU A 340 -2.931 63.783 28.784 0.00 0.00 0.023 H +ATOM 1898 HD13 LEU A 340 -1.170 63.549 28.734 0.00 0.00 0.023 H +ATOM 1899 HD21 LEU A 340 -0.741 64.581 25.978 0.00 0.00 0.023 H +ATOM 1900 HD22 LEU A 340 -0.037 63.057 26.527 0.00 0.00 0.023 H +ATOM 1901 HD23 LEU A 340 -1.022 63.126 25.035 0.00 0.00 0.023 H +ATOM 1902 N LEU A 341 -3.780 58.903 26.673 0.00 0.00 -0.343 N +ATOM 1903 CA LEU A 341 -4.073 57.510 27.005 0.00 0.00 0.108 C +ATOM 1904 C LEU A 341 -3.821 56.586 25.802 0.00 0.00 0.243 C +ATOM 1905 O LEU A 341 -3.118 55.588 25.935 0.00 0.00 -0.273 OA +ATOM 1906 CB LEU A 341 -5.522 57.451 27.526 0.00 0.00 -0.021 C +ATOM 1907 CG LEU A 341 -5.988 56.092 28.072 0.00 0.00 -0.045 C +ATOM 1908 CD1 LEU A 341 -5.223 55.708 29.336 0.00 0.00 -0.063 C +ATOM 1909 CD2 LEU A 341 -7.466 56.194 28.433 0.00 0.00 -0.063 C +ATOM 1910 H LEU A 341 -4.537 59.577 26.750 0.00 0.00 0.164 HD +ATOM 1911 HA LEU A 341 -3.392 57.204 27.799 0.00 0.00 0.063 H +ATOM 1912 HB2 LEU A 341 -5.636 58.195 28.316 0.00 0.00 0.030 H +ATOM 1913 HB3 LEU A 341 -6.189 57.737 26.713 0.00 0.00 0.030 H +ATOM 1914 HG LEU A 341 -5.856 55.321 27.314 0.00 0.00 0.030 H +ATOM 1915 HD11 LEU A 341 -5.596 54.757 29.712 0.00 0.00 0.023 H +ATOM 1916 HD12 LEU A 341 -4.168 55.608 29.100 0.00 0.00 0.023 H +ATOM 1917 HD13 LEU A 341 -5.355 56.471 30.102 0.00 0.00 0.023 H +ATOM 1918 HD21 LEU A 341 -7.820 55.244 28.825 0.00 0.00 0.023 H +ATOM 1919 HD22 LEU A 341 -7.624 56.960 29.191 0.00 0.00 0.023 H +ATOM 1920 HD23 LEU A 341 -8.052 56.454 27.552 0.00 0.00 0.023 H +ATOM 1921 N TYR A 342 -4.297 56.962 24.610 0.00 0.00 -0.342 N +ATOM 1922 CA TYR A 342 -4.048 56.228 23.363 0.00 0.00 0.112 C +ATOM 1923 C TYR A 342 -2.556 56.074 23.037 0.00 0.00 0.243 C +ATOM 1924 O TYR A 342 -2.107 54.995 22.639 0.00 0.00 -0.273 OA +ATOM 1925 CB TYR A 342 -4.745 56.954 22.205 0.00 0.00 0.002 C +ATOM 1926 CG TYR A 342 -4.541 56.350 20.831 0.00 0.00 -0.045 A +ATOM 1927 CD1 TYR A 342 -4.693 54.963 20.628 0.00 0.00 -0.055 A +ATOM 1928 CD2 TYR A 342 -4.203 57.187 19.750 0.00 0.00 -0.055 A +ATOM 1929 CE1 TYR A 342 -4.476 54.412 19.352 0.00 0.00 -0.020 A +ATOM 1930 CE2 TYR A 342 -4.003 56.642 18.469 0.00 0.00 -0.020 A +ATOM 1931 CZ TYR A 342 -4.129 55.251 18.272 0.00 0.00 0.115 A +ATOM 1932 OH TYR A 342 -3.903 54.722 17.043 0.00 0.00 -0.508 OA +ATOM 1933 H TYR A 342 -4.883 57.791 24.566 0.00 0.00 0.164 HD +ATOM 1934 HA TYR A 342 -4.472 55.230 23.465 0.00 0.00 0.064 H +ATOM 1935 HB2 TYR A 342 -5.804 56.994 22.402 0.00 0.00 0.034 H +ATOM 1936 HB3 TYR A 342 -4.399 57.982 22.173 0.00 0.00 0.034 H +ATOM 1937 HD1 TYR A 342 -4.983 54.319 21.446 0.00 0.00 0.063 H +ATOM 1938 HD2 TYR A 342 -4.103 58.255 19.899 0.00 0.00 0.063 H +ATOM 1939 HE1 TYR A 342 -4.582 53.351 19.183 0.00 0.00 0.066 H +ATOM 1940 HE2 TYR A 342 -3.743 57.291 17.644 0.00 0.00 0.066 H +ATOM 1941 HH TYR A 342 -3.670 55.417 16.422 0.00 0.00 0.293 HD +ATOM 1942 N MET A 343 -1.761 57.132 23.212 0.00 0.00 -0.342 N +ATOM 1943 CA MET A 343 -0.315 57.074 22.983 0.00 0.00 0.109 C +ATOM 1944 C MET A 343 0.376 56.115 23.963 0.00 0.00 0.243 C +ATOM 1945 O MET A 343 1.219 55.317 23.549 0.00 0.00 -0.273 OA +ATOM 1946 CB MET A 343 0.290 58.479 23.065 0.00 0.00 -0.015 C +ATOM 1947 CG MET A 343 -0.205 59.387 21.929 0.00 0.00 -0.005 C +ATOM 1948 SD MET A 343 0.740 60.916 21.711 0.00 0.00 -0.165 SA +ATOM 1949 CE MET A 343 0.596 61.601 23.372 0.00 0.00 -0.018 C +ATOM 1950 H MET A 343 -2.184 58.010 23.506 0.00 0.00 0.164 HD +ATOM 1951 HA MET A 343 -0.134 56.686 21.980 0.00 0.00 0.063 H +ATOM 1952 HB2 MET A 343 0.046 58.927 24.028 0.00 0.00 0.030 H +ATOM 1953 HB3 MET A 343 1.375 58.393 22.994 0.00 0.00 0.030 H +ATOM 1954 HG2 MET A 343 -0.168 58.835 20.992 0.00 0.00 0.038 H +ATOM 1955 HG3 MET A 343 -1.244 59.651 22.096 0.00 0.00 0.038 H +ATOM 1956 HE1 MET A 343 0.927 62.638 23.352 0.00 0.00 0.034 H +ATOM 1957 HE2 MET A 343 -0.451 61.564 23.663 0.00 0.00 0.034 H +ATOM 1958 HE3 MET A 343 1.202 61.027 24.074 0.00 0.00 0.034 H +ATOM 1959 N ALA A 344 -0.012 56.128 25.243 0.00 0.00 -0.343 N +ATOM 1960 CA ALA A 344 0.493 55.183 26.241 0.00 0.00 0.105 C +ATOM 1961 C ALA A 344 0.103 53.720 25.929 0.00 0.00 0.243 C +ATOM 1962 O ALA A 344 0.921 52.807 26.100 0.00 0.00 -0.273 OA +ATOM 1963 CB ALA A 344 -0.019 55.625 27.614 0.00 0.00 -0.036 C +ATOM 1964 H ALA A 344 -0.726 56.792 25.528 0.00 0.00 0.164 HD +ATOM 1965 HA ALA A 344 1.582 55.233 26.250 0.00 0.00 0.063 H +ATOM 1966 HB1 ALA A 344 0.334 54.927 28.371 0.00 0.00 0.026 H +ATOM 1967 HB2 ALA A 344 0.343 56.628 27.845 0.00 0.00 0.026 H +ATOM 1968 HB3 ALA A 344 -1.109 55.628 27.628 0.00 0.00 0.026 H +ATOM 1969 N THR A 345 -1.109 53.490 25.410 0.00 0.00 -0.340 N +ATOM 1970 CA THR A 345 -1.584 52.168 24.962 0.00 0.00 0.134 C +ATOM 1971 C THR A 345 -0.753 51.614 23.801 0.00 0.00 0.245 C +ATOM 1972 O THR A 345 -0.358 50.448 23.811 0.00 0.00 -0.273 OA +ATOM 1973 CB THR A 345 -3.065 52.229 24.550 0.00 0.00 0.080 C +ATOM 1974 OG1 THR A 345 -3.829 52.738 25.611 0.00 0.00 -0.391 OA +ATOM 1975 CG2 THR A 345 -3.636 50.854 24.216 0.00 0.00 -0.036 C +ATOM 1976 H THR A 345 -1.789 54.249 25.416 0.00 0.00 0.164 HD +ATOM 1977 HA THR A 345 -1.509 51.471 25.794 0.00 0.00 0.066 H +ATOM 1978 HB THR A 345 -3.184 52.882 23.686 0.00 0.00 0.062 H +ATOM 1979 HG1 THR A 345 -4.761 52.608 25.415 0.00 0.00 0.211 HD +ATOM 1980 HG21 THR A 345 -4.710 50.928 24.048 0.00 0.00 0.026 H +ATOM 1981 HG22 THR A 345 -3.178 50.469 23.307 0.00 0.00 0.026 H +ATOM 1982 HG23 THR A 345 -3.454 50.158 25.036 0.00 0.00 0.026 H +ATOM 1983 N GLN A 346 -0.425 52.449 22.812 0.00 0.00 -0.342 N +ATOM 1984 CA GLN A 346 0.407 52.046 21.672 0.00 0.00 0.108 C +ATOM 1985 C GLN A 346 1.834 51.664 22.093 0.00 0.00 0.243 C +ATOM 1986 O GLN A 346 2.378 50.653 21.641 0.00 0.00 -0.273 OA +ATOM 1987 CB GLN A 346 0.449 53.201 20.669 0.00 0.00 -0.015 C +ATOM 1988 CG GLN A 346 -0.877 53.366 19.918 0.00 0.00 0.029 C +ATOM 1989 CD GLN A 346 -0.797 54.570 18.999 0.00 0.00 0.217 C +ATOM 1990 OE1 GLN A 346 -0.371 54.463 17.860 0.00 0.00 -0.275 OA +ATOM 1991 NE2 GLN A 346 -1.129 55.748 19.477 0.00 0.00 -0.370 N +ATOM 1992 H GLN A 346 -0.788 53.398 22.841 0.00 0.00 0.164 HD +ATOM 1993 HA GLN A 346 -0.033 51.172 21.190 0.00 0.00 0.063 H +ATOM 1994 HB2 GLN A 346 0.684 54.127 21.193 0.00 0.00 0.030 H +ATOM 1995 HB3 GLN A 346 1.246 53.025 19.952 0.00 0.00 0.030 H +ATOM 1996 HG2 GLN A 346 -1.073 52.475 19.323 0.00 0.00 0.037 H +ATOM 1997 HG3 GLN A 346 -1.701 53.495 20.616 0.00 0.00 0.037 H +ATOM 1998 HE21 GLN A 346 -1.593 55.805 20.369 0.00 0.00 0.159 HD +ATOM 1999 HE22 GLN A 346 -1.117 56.550 18.851 0.00 0.00 0.159 HD +ATOM 2000 N ILE A 347 2.435 52.450 22.991 0.00 0.00 -0.342 N +ATOM 2001 CA ILE A 347 3.785 52.190 23.506 0.00 0.00 0.110 C +ATOM 2002 C ILE A 347 3.819 50.894 24.328 0.00 0.00 0.243 C +ATOM 2003 O ILE A 347 4.739 50.092 24.152 0.00 0.00 -0.273 OA +ATOM 2004 CB ILE A 347 4.284 53.401 24.324 0.00 0.00 -0.015 C +ATOM 2005 CG1 ILE A 347 4.438 54.656 23.432 0.00 0.00 -0.051 C +ATOM 2006 CG2 ILE A 347 5.631 53.106 25.013 0.00 0.00 -0.060 C +ATOM 2007 CD1 ILE A 347 4.418 55.961 24.238 0.00 0.00 -0.065 C +ATOM 2008 H ILE A 347 1.941 53.281 23.307 0.00 0.00 0.164 HD +ATOM 2009 HA ILE A 347 4.459 52.048 22.659 0.00 0.00 0.064 H +ATOM 2010 HB ILE A 347 3.541 53.607 25.098 0.00 0.00 0.033 H +ATOM 2011 HG12 ILE A 347 5.368 54.595 22.863 0.00 0.00 0.027 H +ATOM 2012 HG13 ILE A 347 3.622 54.711 22.713 0.00 0.00 0.027 H +ATOM 2013 HG21 ILE A 347 5.915 53.952 25.631 0.00 0.00 0.023 H +ATOM 2014 HG22 ILE A 347 5.556 52.237 25.667 0.00 0.00 0.023 H +ATOM 2015 HG23 ILE A 347 6.404 52.920 24.269 0.00 0.00 0.023 H +ATOM 2016 HD11 ILE A 347 4.470 56.808 23.558 0.00 0.00 0.023 H +ATOM 2017 HD12 ILE A 347 3.495 56.028 24.814 0.00 0.00 0.023 H +ATOM 2018 HD13 ILE A 347 5.265 56.009 24.917 0.00 0.00 0.023 H +ATOM 2019 N SER A 348 2.829 50.661 25.199 0.00 0.00 -0.340 N +ATOM 2020 CA SER A 348 2.764 49.420 25.986 0.00 0.00 0.131 C +ATOM 2021 C SER A 348 2.628 48.182 25.091 0.00 0.00 0.245 C +ATOM 2022 O SER A 348 3.299 47.188 25.357 0.00 0.00 -0.273 OA +ATOM 2023 CB SER A 348 1.663 49.478 27.051 0.00 0.00 0.072 C +ATOM 2024 OG SER A 348 0.374 49.681 26.510 0.00 0.00 -0.394 OA +ATOM 2025 H SER A 348 2.084 51.343 25.301 0.00 0.00 0.164 HD +ATOM 2026 HA SER A 348 3.710 49.313 26.516 0.00 0.00 0.066 H +ATOM 2027 HB2 SER A 348 1.679 48.545 27.619 0.00 0.00 0.059 H +ATOM 2028 HB3 SER A 348 1.877 50.299 27.735 0.00 0.00 0.059 H +ATOM 2029 HG SER A 348 0.152 50.609 26.620 0.00 0.00 0.210 HD +ATOM 2030 N SER A 349 1.893 48.272 23.974 0.00 0.00 -0.340 N +ATOM 2031 CA SER A 349 1.774 47.181 22.989 0.00 0.00 0.131 C +ATOM 2032 C SER A 349 3.111 46.825 22.319 0.00 0.00 0.245 C +ATOM 2033 O SER A 349 3.478 45.655 22.183 0.00 0.00 -0.273 OA +ATOM 2034 CB SER A 349 0.773 47.577 21.900 0.00 0.00 0.072 C +ATOM 2035 OG SER A 349 0.446 46.443 21.122 0.00 0.00 -0.394 OA +ATOM 2036 H SER A 349 1.321 49.100 23.848 0.00 0.00 0.164 HD +ATOM 2037 HA SER A 349 1.399 46.291 23.501 0.00 0.00 0.066 H +ATOM 2038 HB2 SER A 349 -0.130 47.979 22.350 0.00 0.00 0.059 H +ATOM 2039 HB3 SER A 349 1.205 48.348 21.260 0.00 0.00 0.059 H +ATOM 2040 HG SER A 349 -0.185 45.928 21.654 0.00 0.00 0.210 HD +ATOM 2041 N ALA A 350 3.891 47.839 21.922 0.00 0.00 -0.343 N +ATOM 2042 CA ALA A 350 5.223 47.636 21.345 0.00 0.00 0.105 C +ATOM 2043 C ALA A 350 6.177 46.956 22.341 0.00 0.00 0.242 C +ATOM 2044 O ALA A 350 6.954 46.066 21.977 0.00 0.00 -0.273 OA +ATOM 2045 CB ALA A 350 5.781 49.000 20.926 0.00 0.00 -0.036 C +ATOM 2046 H ALA A 350 3.548 48.785 22.040 0.00 0.00 0.164 HD +ATOM 2047 HA ALA A 350 5.141 46.999 20.463 0.00 0.00 0.063 H +ATOM 2048 HB1 ALA A 350 6.757 48.877 20.462 0.00 0.00 0.026 H +ATOM 2049 HB2 ALA A 350 5.105 49.473 20.220 0.00 0.00 0.026 H +ATOM 2050 HB3 ALA A 350 5.885 49.650 21.794 0.00 0.00 0.026 H +ATOM 2051 N MET A 351 6.108 47.371 23.607 0.00 0.00 -0.342 N +ATOM 2052 CA MET A 351 6.929 46.817 24.677 0.00 0.00 0.109 C +ATOM 2053 C MET A 351 6.497 45.406 25.098 0.00 0.00 0.243 C +ATOM 2054 O MET A 351 7.365 44.573 25.351 0.00 0.00 -0.273 OA +ATOM 2055 CB MET A 351 6.947 47.787 25.861 0.00 0.00 -0.015 C +ATOM 2056 CG MET A 351 7.670 49.108 25.558 0.00 0.00 -0.005 C +ATOM 2057 SD MET A 351 9.371 48.978 24.912 0.00 0.00 -0.165 SA +ATOM 2058 CE MET A 351 10.129 47.914 26.172 0.00 0.00 -0.018 C +ATOM 2059 H MET A 351 5.452 48.112 23.835 0.00 0.00 0.164 HD +ATOM 2060 HA MET A 351 7.948 46.718 24.307 0.00 0.00 0.063 H +ATOM 2061 HB2 MET A 351 5.927 47.996 26.186 0.00 0.00 0.030 H +ATOM 2062 HB3 MET A 351 7.472 47.306 26.675 0.00 0.00 0.030 H +ATOM 2063 HG2 MET A 351 7.085 49.673 24.834 0.00 0.00 0.038 H +ATOM 2064 HG3 MET A 351 7.696 49.690 26.479 0.00 0.00 0.038 H +ATOM 2065 HE1 MET A 351 11.203 47.842 26.004 0.00 0.00 0.034 H +ATOM 2066 HE2 MET A 351 9.947 48.337 27.160 0.00 0.00 0.034 H +ATOM 2067 HE3 MET A 351 9.698 46.913 26.126 0.00 0.00 0.034 H +ATOM 2068 N GLU A 352 5.200 45.092 25.080 0.00 0.00 -0.343 N +ATOM 2069 CA GLU A 352 4.670 43.733 25.267 0.00 0.00 0.108 C +ATOM 2070 C GLU A 352 5.203 42.780 24.185 0.00 0.00 0.243 C +ATOM 2071 O GLU A 352 5.582 41.635 24.446 0.00 0.00 -0.273 OA +ATOM 2072 CB GLU A 352 3.133 43.797 25.226 0.00 0.00 -0.013 C +ATOM 2073 CG GLU A 352 2.482 42.421 25.432 0.00 0.00 0.048 C +ATOM 2074 CD GLU A 352 1.021 42.342 24.977 0.00 0.00 0.303 C +ATOM 2075 OE1 GLU A 352 0.554 41.181 24.893 0.00 0.00 -0.252 OA +ATOM 2076 OE2 GLU A 352 0.445 43.383 24.598 0.00 0.00 -0.481 OA +ATOM 2077 H GLU A 352 4.518 45.834 24.941 0.00 0.00 0.164 HD +ATOM 2078 HA GLU A 352 4.974 43.340 26.236 0.00 0.00 0.063 H +ATOM 2079 HB2 GLU A 352 2.776 44.476 26.001 0.00 0.00 0.030 H +ATOM 2080 HB3 GLU A 352 2.840 44.190 24.254 0.00 0.00 0.030 H +ATOM 2081 HG2 GLU A 352 3.022 41.668 24.856 0.00 0.00 0.039 H +ATOM 2082 HG3 GLU A 352 2.573 42.141 26.480 0.00 0.00 0.039 H +ATOM 2083 N TYR A 353 5.293 43.252 22.941 0.00 0.00 -0.342 N +ATOM 2084 CA TYR A 353 5.879 42.483 21.845 0.00 0.00 0.112 C +ATOM 2085 C TYR A 353 7.393 42.243 22.013 0.00 0.00 0.243 C +ATOM 2086 O TYR A 353 7.876 41.138 21.740 0.00 0.00 -0.273 OA +ATOM 2087 CB TYR A 353 5.540 43.187 20.529 0.00 0.00 0.002 C +ATOM 2088 CG TYR A 353 6.262 42.621 19.325 0.00 0.00 -0.045 A +ATOM 2089 CD1 TYR A 353 5.724 41.535 18.609 0.00 0.00 -0.055 A +ATOM 2090 CD2 TYR A 353 7.494 43.176 18.944 0.00 0.00 -0.055 A +ATOM 2091 CE1 TYR A 353 6.419 41.015 17.500 0.00 0.00 -0.020 A +ATOM 2092 CE2 TYR A 353 8.196 42.658 17.844 0.00 0.00 -0.020 A +ATOM 2093 CZ TYR A 353 7.655 41.578 17.117 0.00 0.00 0.115 A +ATOM 2094 OH TYR A 353 8.378 41.021 16.108 0.00 0.00 -0.508 OA +ATOM 2095 H TYR A 353 4.901 44.172 22.752 0.00 0.00 0.164 HD +ATOM 2096 HA TYR A 353 5.410 41.501 21.827 0.00 0.00 0.064 H +ATOM 2097 HB2 TYR A 353 4.463 43.111 20.377 0.00 0.00 0.034 H +ATOM 2098 HB3 TYR A 353 5.779 44.247 20.607 0.00 0.00 0.034 H +ATOM 2099 HD1 TYR A 353 4.771 41.119 18.904 0.00 0.00 0.063 H +ATOM 2100 HD2 TYR A 353 7.894 44.001 19.515 0.00 0.00 0.063 H +ATOM 2101 HE1 TYR A 353 6.010 40.195 16.933 0.00 0.00 0.066 H +ATOM 2102 HE2 TYR A 353 9.145 43.090 17.582 0.00 0.00 0.066 H +ATOM 2103 HH TYR A 353 9.305 41.245 16.202 0.00 0.00 0.293 HD +ATOM 2104 N LEU A 354 8.147 43.240 22.487 0.00 0.00 -0.343 N +ATOM 2105 CA LEU A 354 9.569 43.086 22.832 0.00 0.00 0.108 C +ATOM 2106 C LEU A 354 9.749 42.113 24.006 0.00 0.00 0.243 C +ATOM 2107 O LEU A 354 10.597 41.224 23.915 0.00 0.00 -0.273 OA +ATOM 2108 CB LEU A 354 10.176 44.477 23.132 0.00 0.00 -0.021 C +ATOM 2109 CG LEU A 354 11.129 45.057 22.065 0.00 0.00 -0.045 C +ATOM 2110 CD1 LEU A 354 10.716 44.762 20.624 0.00 0.00 -0.063 C +ATOM 2111 CD2 LEU A 354 11.208 46.576 22.230 0.00 0.00 -0.063 C +ATOM 2112 H LEU A 354 7.694 44.128 22.683 0.00 0.00 0.164 HD +ATOM 2113 HA LEU A 354 10.087 42.626 21.993 0.00 0.00 0.063 H +ATOM 2114 HB2 LEU A 354 9.360 45.182 23.296 0.00 0.00 0.030 H +ATOM 2115 HB3 LEU A 354 10.730 44.427 24.072 0.00 0.00 0.030 H +ATOM 2116 HG LEU A 354 12.125 44.650 22.223 0.00 0.00 0.030 H +ATOM 2117 HD11 LEU A 354 11.287 45.384 19.934 0.00 0.00 0.023 H +ATOM 2118 HD12 LEU A 354 10.904 43.719 20.379 0.00 0.00 0.023 H +ATOM 2119 HD13 LEU A 354 9.659 44.980 20.525 0.00 0.00 0.023 H +ATOM 2120 HD21 LEU A 354 11.946 46.987 21.543 0.00 0.00 0.023 H +ATOM 2121 HD22 LEU A 354 10.234 47.024 22.026 0.00 0.00 0.023 H +ATOM 2122 HD23 LEU A 354 11.501 46.816 23.251 0.00 0.00 0.023 H +ATOM 2123 N GLU A 355 8.908 42.218 25.039 0.00 0.00 -0.343 N +ATOM 2124 CA GLU A 355 8.860 41.299 26.184 0.00 0.00 0.108 C +ATOM 2125 C GLU A 355 8.630 39.859 25.714 0.00 0.00 0.243 C +ATOM 2126 O GLU A 355 9.443 38.977 25.995 0.00 0.00 -0.273 OA +ATOM 2127 CB GLU A 355 7.770 41.768 27.170 0.00 0.00 -0.013 C +ATOM 2128 CG GLU A 355 7.601 40.869 28.405 0.00 0.00 0.048 C +ATOM 2129 CD GLU A 355 6.527 41.409 29.364 0.00 0.00 0.303 C +ATOM 2130 OE1 GLU A 355 5.352 41.510 28.957 0.00 0.00 -0.252 OA +ATOM 2131 OE2 GLU A 355 6.868 41.748 30.522 0.00 0.00 -0.481 OA +ATOM 2132 H GLU A 355 8.249 42.994 25.041 0.00 0.00 0.164 HD +ATOM 2133 HA GLU A 355 9.821 41.323 26.695 0.00 0.00 0.063 H +ATOM 2134 HB2 GLU A 355 8.018 42.774 27.502 0.00 0.00 0.030 H +ATOM 2135 HB3 GLU A 355 6.817 41.819 26.651 0.00 0.00 0.030 H +ATOM 2136 HG2 GLU A 355 7.316 39.866 28.084 0.00 0.00 0.039 H +ATOM 2137 HG3 GLU A 355 8.558 40.790 28.923 0.00 0.00 0.039 H +ATOM 2138 N LYS A 356 7.593 39.636 24.894 0.00 0.00 -0.343 N +ATOM 2139 CA LYS A 356 7.270 38.336 24.278 0.00 0.00 0.108 C +ATOM 2140 C LYS A 356 8.460 37.730 23.537 0.00 0.00 0.243 C +ATOM 2141 O LYS A 356 8.668 36.518 23.572 0.00 0.00 -0.273 OA +ATOM 2142 CB LYS A 356 6.089 38.545 23.315 0.00 0.00 -0.023 C +ATOM 2143 CG LYS A 356 5.619 37.265 22.602 0.00 0.00 -0.045 C +ATOM 2144 CD LYS A 356 4.588 37.546 21.496 0.00 0.00 -0.004 C +ATOM 2145 CE LYS A 356 3.408 38.439 21.923 0.00 0.00 0.074 C +ATOM 2146 NZ LYS A 356 2.625 37.914 23.075 0.00 0.00 -0.358 N +ATOM 2147 H LYS A 356 6.957 40.419 24.739 0.00 0.00 0.164 HD +ATOM 2148 HA LYS A 356 6.991 37.636 25.066 0.00 0.00 0.063 H +ATOM 2149 HB2 LYS A 356 5.261 38.962 23.887 0.00 0.00 0.029 H +ATOM 2150 HB3 LYS A 356 6.374 39.276 22.562 0.00 0.00 0.029 H +ATOM 2151 HG2 LYS A 356 6.463 36.761 22.133 0.00 0.00 0.027 H +ATOM 2152 HG3 LYS A 356 5.187 36.589 23.339 0.00 0.00 0.027 H +ATOM 2153 HD2 LYS A 356 5.101 38.043 20.671 0.00 0.00 0.032 H +ATOM 2154 HD3 LYS A 356 4.207 36.594 21.124 0.00 0.00 0.032 H +ATOM 2155 HE2 LYS A 356 3.801 39.426 22.190 0.00 0.00 0.092 H +ATOM 2156 HE3 LYS A 356 2.744 38.583 21.066 0.00 0.00 0.092 H +ATOM 2157 HZ1 LYS A 356 1.915 38.598 23.350 0.00 0.00 0.344 HD +ATOM 2158 HZ2 LYS A 356 2.158 37.045 22.866 0.00 0.00 0.344 HD +ATOM 2159 HZ3 LYS A 356 3.212 37.807 23.893 0.00 0.00 0.344 HD +ATOM 2160 N LYS A 357 9.223 38.558 22.824 0.00 0.00 -0.343 N +ATOM 2161 CA LYS A 357 10.397 38.126 22.059 0.00 0.00 0.108 C +ATOM 2162 C LYS A 357 11.695 38.110 22.868 0.00 0.00 0.243 C +ATOM 2163 O LYS A 357 12.744 37.851 22.285 0.00 0.00 -0.273 OA +ATOM 2164 CB LYS A 357 10.513 38.977 20.799 0.00 0.00 -0.023 C +ATOM 2165 CG LYS A 357 9.401 38.660 19.800 0.00 0.00 -0.045 C +ATOM 2166 CD LYS A 357 9.608 39.433 18.502 0.00 0.00 -0.004 C +ATOM 2167 CE LYS A 357 10.826 38.992 17.681 0.00 0.00 0.074 C +ATOM 2168 NZ LYS A 357 10.525 37.888 16.744 0.00 0.00 -0.358 N +ATOM 2169 H LYS A 357 8.983 39.544 22.843 0.00 0.00 0.164 HD +ATOM 2170 HA LYS A 357 10.253 37.088 21.759 0.00 0.00 0.063 H +ATOM 2171 HB2 LYS A 357 10.464 40.032 21.072 0.00 0.00 0.029 H +ATOM 2172 HB3 LYS A 357 11.469 38.760 20.328 0.00 0.00 0.029 H +ATOM 2173 HG2 LYS A 357 9.389 37.592 19.586 0.00 0.00 0.027 H +ATOM 2174 HG3 LYS A 357 8.437 38.940 20.225 0.00 0.00 0.027 H +ATOM 2175 HD2 LYS A 357 8.707 39.295 17.911 0.00 0.00 0.032 H +ATOM 2176 HD3 LYS A 357 9.711 40.489 18.754 0.00 0.00 0.032 H +ATOM 2177 HE2 LYS A 357 11.183 39.849 17.104 0.00 0.00 0.092 H +ATOM 2178 HE3 LYS A 357 11.633 38.699 18.353 0.00 0.00 0.092 H +ATOM 2179 HZ1 LYS A 357 11.330 37.761 16.134 0.00 0.00 0.344 HD +ATOM 2180 HZ2 LYS A 357 10.326 37.030 17.236 0.00 0.00 0.344 HD +ATOM 2181 HZ3 LYS A 357 9.755 38.147 16.143 0.00 0.00 0.344 HD +ATOM 2182 N ASN A 358 11.639 38.337 24.181 0.00 0.00 -0.342 N +ATOM 2183 CA ASN A 358 12.798 38.392 25.075 0.00 0.00 0.116 C +ATOM 2184 C ASN A 358 13.833 39.469 24.683 0.00 0.00 0.243 C +ATOM 2185 O ASN A 358 15.014 39.348 25.015 0.00 0.00 -0.273 OA +ATOM 2186 CB ASN A 358 13.411 36.988 25.252 0.00 0.00 0.056 C +ATOM 2187 CG ASN A 358 12.386 35.918 25.565 0.00 0.00 0.220 C +ATOM 2188 OD1 ASN A 358 11.871 35.821 26.662 0.00 0.00 -0.275 OA +ATOM 2189 ND2 ASN A 358 12.061 35.074 24.615 0.00 0.00 -0.370 N +ATOM 2190 H ASN A 358 10.736 38.547 24.596 0.00 0.00 0.164 HD +ATOM 2191 HA ASN A 358 12.413 38.699 26.048 0.00 0.00 0.064 H +ATOM 2192 HB2 ASN A 358 13.957 36.714 24.351 0.00 0.00 0.039 H +ATOM 2193 HB3 ASN A 358 14.125 37.016 26.073 0.00 0.00 0.039 H +ATOM 2194 HD21 ASN A 358 12.443 35.190 23.696 0.00 0.00 0.159 HD +ATOM 2195 HD22 ASN A 358 11.310 34.446 24.834 0.00 0.00 0.159 HD +ATOM 2196 N PHE A 359 13.408 40.514 23.966 0.00 0.00 -0.342 N +ATOM 2197 CA PHE A 359 14.224 41.699 23.704 0.00 0.00 0.112 C +ATOM 2198 C PHE A 359 14.108 42.698 24.861 0.00 0.00 0.243 C +ATOM 2199 O PHE A 359 13.096 42.772 25.553 0.00 0.00 -0.273 OA +ATOM 2200 CB PHE A 359 13.830 42.359 22.375 0.00 0.00 0.002 C +ATOM 2201 CG PHE A 359 14.353 41.661 21.135 0.00 0.00 -0.045 A +ATOM 2202 CD1 PHE A 359 13.524 40.787 20.420 0.00 0.00 -0.059 A +ATOM 2203 CD2 PHE A 359 15.661 41.902 20.678 0.00 0.00 -0.059 A +ATOM 2204 CE1 PHE A 359 13.997 40.140 19.264 0.00 0.00 -0.062 A +ATOM 2205 CE2 PHE A 359 16.135 41.261 19.519 0.00 0.00 -0.062 A +ATOM 2206 CZ PHE A 359 15.303 40.380 18.810 0.00 0.00 -0.062 A +ATOM 2207 H PHE A 359 12.407 40.604 23.823 0.00 0.00 0.164 HD +ATOM 2208 HA PHE A 359 15.270 41.400 23.635 0.00 0.00 0.064 H +ATOM 2209 HB2 PHE A 359 12.743 42.428 22.325 0.00 0.00 0.034 H +ATOM 2210 HB3 PHE A 359 14.220 43.378 22.363 0.00 0.00 0.034 H +ATOM 2211 HD1 PHE A 359 12.527 40.626 20.775 0.00 0.00 0.063 H +ATOM 2212 HD2 PHE A 359 16.304 42.589 21.208 0.00 0.00 0.063 H +ATOM 2213 HE1 PHE A 359 13.377 39.453 18.722 0.00 0.00 0.062 H +ATOM 2214 HE2 PHE A 359 17.140 41.447 19.169 0.00 0.00 0.062 H +ATOM 2215 HZ PHE A 359 15.672 39.890 17.920 0.00 0.00 0.062 H +ATOM 2216 N ILE A 360 15.166 43.484 25.060 0.00 0.00 -0.342 N +ATOM 2217 CA ILE A 360 15.251 44.544 26.070 0.00 0.00 0.110 C +ATOM 2218 C ILE A 360 15.598 45.837 25.333 0.00 0.00 0.243 C +ATOM 2219 O ILE A 360 16.549 45.848 24.551 0.00 0.00 -0.273 OA +ATOM 2220 CB ILE A 360 16.309 44.194 27.145 0.00 0.00 -0.015 C +ATOM 2221 CG1 ILE A 360 15.913 43.008 28.055 0.00 0.00 -0.051 C +ATOM 2222 CG2 ILE A 360 16.582 45.384 28.084 0.00 0.00 -0.060 C +ATOM 2223 CD1 ILE A 360 15.990 41.609 27.436 0.00 0.00 -0.065 C +ATOM 2224 H ILE A 360 15.935 43.409 24.413 0.00 0.00 0.164 HD +ATOM 2225 HA ILE A 360 14.283 44.681 26.559 0.00 0.00 0.064 H +ATOM 2226 HB ILE A 360 17.248 43.951 26.644 0.00 0.00 0.033 H +ATOM 2227 HG12 ILE A 360 16.597 42.991 28.901 0.00 0.00 0.027 H +ATOM 2228 HG13 ILE A 360 14.905 43.165 28.438 0.00 0.00 0.027 H +ATOM 2229 HG21 ILE A 360 17.357 45.130 28.806 0.00 0.00 0.023 H +ATOM 2230 HG22 ILE A 360 16.916 46.251 27.524 0.00 0.00 0.023 H +ATOM 2231 HG23 ILE A 360 15.670 45.653 28.621 0.00 0.00 0.023 H +ATOM 2232 HD11 ILE A 360 16.045 40.869 28.234 0.00 0.00 0.023 H +ATOM 2233 HD12 ILE A 360 15.096 41.394 26.860 0.00 0.00 0.023 H +ATOM 2234 HD13 ILE A 360 16.873 41.514 26.806 0.00 0.00 0.023 H +ATOM 2235 N HIS A 361 14.868 46.925 25.590 0.00 0.00 -0.342 N +ATOM 2236 CA HIS A 361 15.123 48.221 24.955 0.00 0.00 0.115 C +ATOM 2237 C HIS A 361 16.327 48.948 25.561 0.00 0.00 0.243 C +ATOM 2238 O HIS A 361 17.105 49.516 24.806 0.00 0.00 -0.273 OA +ATOM 2239 CB HIS A 361 13.864 49.101 24.996 0.00 0.00 0.042 C +ATOM 2240 CG HIS A 361 13.973 50.358 24.154 0.00 0.00 0.142 A +ATOM 2241 ND1 HIS A 361 15.087 51.175 23.997 0.00 0.00 -0.248 N +ATOM 2242 CD2 HIS A 361 12.988 50.871 23.360 0.00 0.00 0.130 A +ATOM 2243 CE1 HIS A 361 14.773 52.180 23.168 0.00 0.00 0.239 A +ATOM 2244 NE2 HIS A 361 13.507 52.005 22.760 0.00 0.00 -0.250 N +ATOM 2245 H HIS A 361 14.162 46.860 26.327 0.00 0.00 0.164 HD +ATOM 2246 HA HIS A 361 15.369 48.041 23.905 0.00 0.00 0.064 H +ATOM 2247 HB2 HIS A 361 13.023 48.515 24.622 0.00 0.00 0.038 H +ATOM 2248 HB3 HIS A 361 13.638 49.377 26.027 0.00 0.00 0.038 H +ATOM 2249 HD1 HIS A 361 16.055 50.901 24.177 0.00 0.00 0.311 HD +ATOM 2250 HD2 HIS A 361 11.998 50.457 23.222 0.00 0.00 0.114 H +ATOM 2251 HE1 HIS A 361 15.480 52.909 22.767 0.00 0.00 0.160 H +ATOM 2252 HE2 HIS A 361 13.083 52.552 22.002 0.00 0.00 0.311 HD +ATOM 2253 N ARG A 362 16.471 49.005 26.891 0.00 0.00 -0.343 N +ATOM 2254 CA ARG A 362 17.502 49.772 27.642 0.00 0.00 0.108 C +ATOM 2255 C ARG A 362 17.410 51.306 27.673 0.00 0.00 0.243 C +ATOM 2256 O ARG A 362 18.072 51.894 28.520 0.00 0.00 -0.273 OA +ATOM 2257 CB ARG A 362 18.936 49.400 27.216 0.00 0.00 -0.021 C +ATOM 2258 CG ARG A 362 19.282 47.914 27.265 0.00 0.00 -0.020 C +ATOM 2259 CD ARG A 362 20.739 47.747 26.832 0.00 0.00 0.064 C +ATOM 2260 NE ARG A 362 21.184 46.352 26.991 0.00 0.00 -0.278 N +ATOM 2261 CZ ARG A 362 21.921 45.866 27.972 0.00 0.00 0.338 C +ATOM 2262 NH1 ARG A 362 22.348 46.601 28.962 0.00 0.00 -0.291 N +ATOM 2263 NH2 ARG A 362 22.248 44.605 27.975 0.00 0.00 -0.291 N +ATOM 2264 H ARG A 362 15.730 48.577 27.452 0.00 0.00 0.164 HD +ATOM 2265 HA ARG A 362 17.384 49.492 28.689 0.00 0.00 0.063 H +ATOM 2266 HB2 ARG A 362 19.133 49.781 26.214 0.00 0.00 0.029 H +ATOM 2267 HB3 ARG A 362 19.625 49.916 27.886 0.00 0.00 0.029 H +ATOM 2268 HG2 ARG A 362 19.145 47.541 28.280 0.00 0.00 0.030 H +ATOM 2269 HG3 ARG A 362 18.647 47.359 26.575 0.00 0.00 0.030 H +ATOM 2270 HD2 ARG A 362 20.823 48.031 25.780 0.00 0.00 0.066 H +ATOM 2271 HD3 ARG A 362 21.373 48.425 27.404 0.00 0.00 0.066 H +ATOM 2272 HE ARG A 362 20.900 45.721 26.259 0.00 0.00 0.260 HD +ATOM 2273 HH11 ARG A 362 22.088 47.574 28.991 0.00 0.00 0.256 HD +ATOM 2274 HH12 ARG A 362 22.944 46.225 29.675 0.00 0.00 0.256 HD +ATOM 2275 HH21 ARG A 362 21.939 44.010 27.228 0.00 0.00 0.256 HD +ATOM 2276 HH22 ARG A 362 22.816 44.237 28.714 0.00 0.00 0.256 HD +ATOM 2277 N ASP A 363 16.634 51.957 26.808 0.00 0.00 -0.342 N +ATOM 2278 CA ASP A 363 16.568 53.431 26.726 0.00 0.00 0.118 C +ATOM 2279 C ASP A 363 15.176 53.912 26.288 0.00 0.00 0.243 C +ATOM 2280 O ASP A 363 14.997 54.632 25.306 0.00 0.00 -0.273 OA +ATOM 2281 CB ASP A 363 17.696 53.975 25.835 0.00 0.00 0.075 C +ATOM 2282 CG ASP A 363 17.870 55.500 25.915 0.00 0.00 0.305 C +ATOM 2283 OD1 ASP A 363 17.309 56.173 26.816 0.00 0.00 -0.252 OA +ATOM 2284 OD2 ASP A 363 18.614 56.042 25.069 0.00 0.00 -0.481 OA +ATOM 2285 H ASP A 363 16.119 51.419 26.139 0.00 0.00 0.164 HD +ATOM 2286 HA ASP A 363 16.727 53.837 27.726 0.00 0.00 0.064 H +ATOM 2287 HB2 ASP A 363 18.637 53.517 26.139 0.00 0.00 0.041 H +ATOM 2288 HB3 ASP A 363 17.508 53.683 24.801 0.00 0.00 0.041 H +ATOM 2289 N LEU A 364 14.147 53.414 26.972 0.00 0.00 -0.342 N +ATOM 2290 CA LEU A 364 12.766 53.810 26.719 0.00 0.00 0.108 C +ATOM 2291 C LEU A 364 12.488 55.189 27.341 0.00 0.00 0.243 C +ATOM 2292 O LEU A 364 12.625 55.367 28.549 0.00 0.00 -0.273 OA +ATOM 2293 CB LEU A 364 11.845 52.708 27.259 0.00 0.00 -0.021 C +ATOM 2294 CG LEU A 364 10.347 52.975 27.043 0.00 0.00 -0.045 C +ATOM 2295 CD1 LEU A 364 9.975 53.049 25.561 0.00 0.00 -0.063 C +ATOM 2296 CD2 LEU A 364 9.572 51.826 27.672 0.00 0.00 -0.063 C +ATOM 2297 H LEU A 364 14.338 52.858 27.791 0.00 0.00 0.164 HD +ATOM 2298 HA LEU A 364 12.622 53.881 25.640 0.00 0.00 0.063 H +ATOM 2299 HB2 LEU A 364 12.107 51.764 26.778 0.00 0.00 0.030 H +ATOM 2300 HB3 LEU A 364 12.024 52.601 28.330 0.00 0.00 0.030 H +ATOM 2301 HG LEU A 364 10.060 53.902 27.538 0.00 0.00 0.030 H +ATOM 2302 HD11 LEU A 364 8.893 53.135 25.461 0.00 0.00 0.023 H +ATOM 2303 HD12 LEU A 364 10.423 53.926 25.097 0.00 0.00 0.023 H +ATOM 2304 HD13 LEU A 364 10.302 52.149 25.043 0.00 0.00 0.023 H +ATOM 2305 HD21 LEU A 364 8.505 51.994 27.551 0.00 0.00 0.023 H +ATOM 2306 HD22 LEU A 364 9.838 50.884 27.196 0.00 0.00 0.023 H +ATOM 2307 HD23 LEU A 364 9.813 51.765 28.731 0.00 0.00 0.023 H +ATOM 2308 N ALA A 365 12.103 56.155 26.510 0.00 0.00 -0.343 N +ATOM 2309 CA ALA A 365 11.792 57.536 26.887 0.00 0.00 0.105 C +ATOM 2310 C ALA A 365 11.090 58.238 25.715 0.00 0.00 0.242 C +ATOM 2311 O ALA A 365 11.221 57.782 24.575 0.00 0.00 -0.273 OA +ATOM 2312 CB ALA A 365 13.104 58.258 27.209 0.00 0.00 -0.036 C +ATOM 2313 H ALA A 365 12.024 55.940 25.526 0.00 0.00 0.164 HD +ATOM 2314 HA ALA A 365 11.137 57.554 27.763 0.00 0.00 0.063 H +ATOM 2315 HB1 ALA A 365 12.889 59.300 27.453 0.00 0.00 0.026 H +ATOM 2316 HB2 ALA A 365 13.585 57.788 28.066 0.00 0.00 0.026 H +ATOM 2317 HB3 ALA A 365 13.775 58.203 26.351 0.00 0.00 0.026 H +ATOM 2318 N ALA A 366 10.414 59.368 25.949 0.00 0.00 -0.343 N +ATOM 2319 CA ALA A 366 9.628 60.041 24.905 0.00 0.00 0.105 C +ATOM 2320 C ALA A 366 10.500 60.474 23.712 0.00 0.00 0.242 C +ATOM 2321 O ALA A 366 10.099 60.350 22.558 0.00 0.00 -0.273 OA +ATOM 2322 CB ALA A 366 8.884 61.229 25.523 0.00 0.00 -0.036 C +ATOM 2323 H ALA A 366 10.344 59.718 26.909 0.00 0.00 0.164 HD +ATOM 2324 HA ALA A 366 8.889 59.338 24.522 0.00 0.00 0.063 H +ATOM 2325 HB1 ALA A 366 8.256 61.705 24.769 0.00 0.00 0.026 H +ATOM 2326 HB2 ALA A 366 8.251 60.893 26.344 0.00 0.00 0.026 H +ATOM 2327 HB3 ALA A 366 9.593 61.961 25.904 0.00 0.00 0.026 H +ATOM 2328 N ARG A 367 11.747 60.880 23.978 0.00 0.00 -0.343 N +ATOM 2329 CA ARG A 367 12.762 61.212 22.956 0.00 0.00 0.108 C +ATOM 2330 C ARG A 367 13.090 60.071 21.974 0.00 0.00 0.243 C +ATOM 2331 O ARG A 367 13.579 60.347 20.886 0.00 0.00 -0.273 OA +ATOM 2332 CB ARG A 367 14.045 61.705 23.649 0.00 0.00 -0.021 C +ATOM 2333 CG ARG A 367 14.668 60.621 24.543 0.00 0.00 -0.020 C +ATOM 2334 CD ARG A 367 15.926 61.099 25.265 0.00 0.00 0.064 C +ATOM 2335 NE ARG A 367 16.434 60.023 26.132 0.00 0.00 -0.278 N +ATOM 2336 CZ ARG A 367 16.084 59.745 27.372 0.00 0.00 0.338 C +ATOM 2337 NH1 ARG A 367 15.334 60.554 28.071 0.00 0.00 -0.291 N +ATOM 2338 NH2 ARG A 367 16.457 58.629 27.926 0.00 0.00 -0.291 N +ATOM 2339 H ARG A 367 11.974 60.996 24.955 0.00 0.00 0.164 HD +ATOM 2340 HA ARG A 367 12.373 62.025 22.336 0.00 0.00 0.063 H +ATOM 2341 HB2 ARG A 367 14.769 62.003 22.887 0.00 0.00 0.029 H +ATOM 2342 HB3 ARG A 367 13.808 62.581 24.253 0.00 0.00 0.029 H +ATOM 2343 HG2 ARG A 367 13.939 60.318 25.293 0.00 0.00 0.030 H +ATOM 2344 HG3 ARG A 367 14.927 59.750 23.940 0.00 0.00 0.030 H +ATOM 2345 HD2 ARG A 367 16.686 61.358 24.527 0.00 0.00 0.066 H +ATOM 2346 HD3 ARG A 367 15.697 61.992 25.848 0.00 0.00 0.066 H +ATOM 2347 HE ARG A 367 17.066 59.349 25.708 0.00 0.00 0.260 HD +ATOM 2348 HH11 ARG A 367 14.925 61.357 27.636 0.00 0.00 0.256 HD +ATOM 2349 HH12 ARG A 367 15.048 60.314 29.008 0.00 0.00 0.256 HD +ATOM 2350 HH21 ARG A 367 16.894 57.882 27.363 0.00 0.00 0.256 HD +ATOM 2351 HH22 ARG A 367 16.076 58.357 28.809 0.00 0.00 0.256 HD +ATOM 2352 N ASN A 368 12.851 58.811 22.354 0.00 0.00 -0.342 N +ATOM 2353 CA ASN A 368 13.052 57.620 21.514 0.00 0.00 0.116 C +ATOM 2354 C ASN A 368 11.739 57.099 20.890 0.00 0.00 0.243 C +ATOM 2355 O ASN A 368 11.719 56.014 20.313 0.00 0.00 -0.273 OA +ATOM 2356 CB ASN A 368 13.804 56.533 22.319 0.00 0.00 0.056 C +ATOM 2357 CG ASN A 368 15.320 56.654 22.254 0.00 0.00 0.220 C +ATOM 2358 OD1 ASN A 368 15.907 57.037 21.253 0.00 0.00 -0.275 OA +ATOM 2359 ND2 ASN A 368 16.006 56.292 23.310 0.00 0.00 -0.370 N +ATOM 2360 H ASN A 368 12.383 58.668 23.240 0.00 0.00 0.164 HD +ATOM 2361 HA ASN A 368 13.672 57.891 20.659 0.00 0.00 0.064 H +ATOM 2362 HB2 ASN A 368 13.475 56.549 23.358 0.00 0.00 0.039 H +ATOM 2363 HB3 ASN A 368 13.569 55.548 21.921 0.00 0.00 0.039 H +ATOM 2364 HD21 ASN A 368 15.547 55.859 24.104 0.00 0.00 0.159 HD +ATOM 2365 HD22 ASN A 368 17.014 56.271 23.255 0.00 0.00 0.159 HD +ATOM 2366 N CYS A 369 10.635 57.841 20.992 0.00 0.00 -0.342 N +ATOM 2367 CA CYS A 369 9.379 57.533 20.307 0.00 0.00 0.117 C +ATOM 2368 C CYS A 369 9.143 58.522 19.159 0.00 0.00 0.244 C +ATOM 2369 O CYS A 369 9.565 59.672 19.242 0.00 0.00 -0.273 OA +ATOM 2370 CB CYS A 369 8.226 57.545 21.318 0.00 0.00 0.020 C +ATOM 2371 SG CYS A 369 8.442 56.239 22.563 0.00 0.00 -0.177 SA +ATOM 2372 H CYS A 369 10.683 58.731 21.472 0.00 0.00 0.164 HD +ATOM 2373 HA CYS A 369 9.427 56.536 19.869 0.00 0.00 0.064 H +ATOM 2374 HB2 CYS A 369 8.203 58.512 21.817 0.00 0.00 0.040 H +ATOM 2375 HB3 CYS A 369 7.281 57.392 20.793 0.00 0.00 0.040 H +ATOM 2376 HG CYS A 369 7.354 56.526 23.288 0.00 0.00 0.102 HD +ATOM 2377 N LEU A 370 8.452 58.083 18.108 0.00 0.00 -0.342 N +ATOM 2378 CA LEU A 370 8.056 58.881 16.943 0.00 0.00 0.108 C +ATOM 2379 C LEU A 370 6.531 58.997 16.856 0.00 0.00 0.243 C +ATOM 2380 O LEU A 370 5.820 58.056 17.217 0.00 0.00 -0.273 OA +ATOM 2381 CB LEU A 370 8.602 58.220 15.660 0.00 0.00 -0.021 C +ATOM 2382 CG LEU A 370 9.896 58.774 15.020 0.00 0.00 -0.045 C +ATOM 2383 CD1 LEU A 370 10.757 59.668 15.906 0.00 0.00 -0.063 C +ATOM 2384 CD2 LEU A 370 10.728 57.612 14.467 0.00 0.00 -0.063 C +ATOM 2385 H LEU A 370 8.131 57.120 18.126 0.00 0.00 0.164 HD +ATOM 2386 HA LEU A 370 8.442 59.892 17.038 0.00 0.00 0.063 H +ATOM 2387 HB2 LEU A 370 8.705 57.149 15.843 0.00 0.00 0.030 H +ATOM 2388 HB3 LEU A 370 7.827 58.316 14.904 0.00 0.00 0.030 H +ATOM 2389 HG LEU A 370 9.624 59.400 14.180 0.00 0.00 0.030 H +ATOM 2390 HD11 LEU A 370 11.742 59.810 15.464 0.00 0.00 0.023 H +ATOM 2391 HD12 LEU A 370 10.290 60.643 15.976 0.00 0.00 0.023 H +ATOM 2392 HD13 LEU A 370 10.844 59.252 16.906 0.00 0.00 0.023 H +ATOM 2393 HD21 LEU A 370 11.641 57.991 14.010 0.00 0.00 0.023 H +ATOM 2394 HD22 LEU A 370 10.980 56.915 15.265 0.00 0.00 0.023 H +ATOM 2395 HD23 LEU A 370 10.159 57.079 13.707 0.00 0.00 0.023 H +ATOM 2396 N VAL A 371 6.060 60.118 16.309 0.00 0.00 -0.342 N +ATOM 2397 CA VAL A 371 4.641 60.419 16.078 0.00 0.00 0.110 C +ATOM 2398 C VAL A 371 4.356 60.530 14.579 0.00 0.00 0.243 C +ATOM 2399 O VAL A 371 5.056 61.216 13.834 0.00 0.00 -0.273 OA +ATOM 2400 CB VAL A 371 4.208 61.691 16.832 0.00 0.00 -0.018 C +ATOM 2401 CG1 VAL A 371 2.707 61.958 16.662 0.00 0.00 -0.060 C +ATOM 2402 CG2 VAL A 371 4.499 61.559 18.331 0.00 0.00 -0.060 C +ATOM 2403 H VAL A 371 6.727 60.845 16.056 0.00 0.00 0.164 HD +ATOM 2404 HA VAL A 371 4.040 59.599 16.470 0.00 0.00 0.063 H +ATOM 2405 HB VAL A 371 4.767 62.546 16.452 0.00 0.00 0.032 H +ATOM 2406 HG11 VAL A 371 2.426 62.837 17.242 0.00 0.00 0.023 H +ATOM 2407 HG12 VAL A 371 2.469 62.164 15.619 0.00 0.00 0.023 H +ATOM 2408 HG13 VAL A 371 2.127 61.101 17.004 0.00 0.00 0.023 H +ATOM 2409 HG21 VAL A 371 4.140 62.446 18.851 0.00 0.00 0.023 H +ATOM 2410 HG22 VAL A 371 4.000 60.680 18.734 0.00 0.00 0.023 H +ATOM 2411 HG23 VAL A 371 5.572 61.481 18.494 0.00 0.00 0.023 H +ATOM 2412 N GLY A 372 3.329 59.819 14.129 0.00 0.00 -0.345 N +ATOM 2413 CA GLY A 372 2.820 59.837 12.764 0.00 0.00 0.097 C +ATOM 2414 C GLY A 372 1.422 60.443 12.692 0.00 0.00 0.240 C +ATOM 2415 O GLY A 372 0.914 61.012 13.656 0.00 0.00 -0.273 OA +ATOM 2416 H GLY A 372 2.789 59.300 14.815 0.00 0.00 0.164 HD +ATOM 2417 HA2 GLY A 372 3.477 60.413 12.112 0.00 0.00 0.059 H +ATOM 2418 HA3 GLY A 372 2.776 58.814 12.392 0.00 0.00 0.059 H +ATOM 2419 N GLU A 373 0.793 60.298 11.531 0.00 0.00 -0.343 N +ATOM 2420 CA GLU A 373 -0.573 60.760 11.286 0.00 0.00 0.108 C +ATOM 2421 C GLU A 373 -1.581 60.138 12.268 0.00 0.00 0.243 C +ATOM 2422 O GLU A 373 -1.439 58.976 12.650 0.00 0.00 -0.273 OA +ATOM 2423 CB GLU A 373 -0.955 60.405 9.837 0.00 0.00 -0.013 C +ATOM 2424 CG GLU A 373 -1.582 61.583 9.094 0.00 0.00 0.048 C +ATOM 2425 CD GLU A 373 -0.569 62.714 8.872 0.00 0.00 0.303 C +ATOM 2426 OE1 GLU A 373 0.557 62.425 8.396 0.00 0.00 -0.252 OA +ATOM 2427 OE2 GLU A 373 -0.928 63.852 9.223 0.00 0.00 -0.481 OA +ATOM 2428 H GLU A 373 1.283 59.878 10.759 0.00 0.00 0.164 HD +ATOM 2429 HA GLU A 373 -0.596 61.843 11.417 0.00 0.00 0.063 H +ATOM 2430 HB2 GLU A 373 -0.078 60.070 9.282 0.00 0.00 0.030 H +ATOM 2431 HB3 GLU A 373 -1.653 59.569 9.835 0.00 0.00 0.030 H +ATOM 2432 HG2 GLU A 373 -1.943 61.229 8.126 0.00 0.00 0.039 H +ATOM 2433 HG3 GLU A 373 -2.444 61.938 9.661 0.00 0.00 0.039 H +ATOM 2434 N ASN A 374 -2.642 60.870 12.624 0.00 0.00 -0.342 N +ATOM 2435 CA ASN A 374 -3.720 60.383 13.505 0.00 0.00 0.116 C +ATOM 2436 C ASN A 374 -3.225 59.896 14.885 0.00 0.00 0.243 C +ATOM 2437 O ASN A 374 -3.721 58.899 15.412 0.00 0.00 -0.273 OA +ATOM 2438 CB ASN A 374 -4.575 59.317 12.786 0.00 0.00 0.056 C +ATOM 2439 CG ASN A 374 -4.926 59.672 11.360 0.00 0.00 0.220 C +ATOM 2440 OD1 ASN A 374 -5.791 60.480 11.085 0.00 0.00 -0.275 OA +ATOM 2441 ND2 ASN A 374 -4.257 59.083 10.398 0.00 0.00 -0.370 N +ATOM 2442 H ASN A 374 -2.722 61.810 12.258 0.00 0.00 0.164 HD +ATOM 2443 HA ASN A 374 -4.371 61.235 13.709 0.00 0.00 0.064 H +ATOM 2444 HB2 ASN A 374 -4.044 58.366 12.792 0.00 0.00 0.039 H +ATOM 2445 HB3 ASN A 374 -5.503 59.178 13.339 0.00 0.00 0.039 H +ATOM 2446 HD21 ASN A 374 -3.476 58.500 10.639 0.00 0.00 0.159 HD +ATOM 2447 HD22 ASN A 374 -4.454 59.399 9.467 0.00 0.00 0.159 HD +ATOM 2448 N HIS A 375 -2.205 60.560 15.443 0.00 0.00 -0.342 N +ATOM 2449 CA HIS A 375 -1.591 60.215 16.736 0.00 0.00 0.113 C +ATOM 2450 C HIS A 375 -1.043 58.778 16.798 0.00 0.00 0.243 C +ATOM 2451 O HIS A 375 -0.968 58.171 17.869 0.00 0.00 -0.273 OA +ATOM 2452 CB HIS A 375 -2.548 60.551 17.896 0.00 0.00 0.021 C +ATOM 2453 CG HIS A 375 -3.146 61.936 17.840 0.00 0.00 0.061 A +ATOM 2454 ND1 HIS A 375 -4.490 62.229 18.062 0.00 0.00 -0.242 NA +ATOM 2455 CD2 HIS A 375 -2.490 63.098 17.551 0.00 0.00 0.024 A +ATOM 2456 CE1 HIS A 375 -4.615 63.555 17.895 0.00 0.00 0.092 A +ATOM 2457 NE2 HIS A 375 -3.433 64.105 17.572 0.00 0.00 -0.351 N +ATOM 2458 H HIS A 375 -1.833 61.354 14.941 0.00 0.00 0.164 HD +ATOM 2459 HA HIS A 375 -0.716 60.853 16.849 0.00 0.00 0.064 H +ATOM 2460 HB2 HIS A 375 -3.365 59.829 17.906 0.00 0.00 0.036 H +ATOM 2461 HB3 HIS A 375 -2.008 60.453 18.839 0.00 0.00 0.036 H +ATOM 2462 HD2 HIS A 375 -1.448 63.193 17.286 0.00 0.00 0.084 H +ATOM 2463 HE1 HIS A 375 -5.548 64.099 17.964 0.00 0.00 0.104 H +ATOM 2464 HE2 HIS A 375 -3.313 65.079 17.258 0.00 0.00 0.167 HD +ATOM 2465 N LEU A 376 -0.653 58.214 15.649 0.00 0.00 -0.342 N +ATOM 2466 CA LEU A 376 0.066 56.944 15.576 0.00 0.00 0.108 C +ATOM 2467 C LEU A 376 1.421 57.121 16.276 0.00 0.00 0.243 C +ATOM 2468 O LEU A 376 2.215 57.969 15.874 0.00 0.00 -0.273 OA +ATOM 2469 CB LEU A 376 0.237 56.560 14.091 0.00 0.00 -0.021 C +ATOM 2470 CG LEU A 376 0.532 55.086 13.743 0.00 0.00 -0.045 C +ATOM 2471 CD1 LEU A 376 1.231 55.033 12.381 0.00 0.00 -0.063 C +ATOM 2472 CD2 LEU A 376 1.418 54.323 14.723 0.00 0.00 -0.063 C +ATOM 2473 H LEU A 376 -0.789 58.736 14.793 0.00 0.00 0.164 HD +ATOM 2474 HA LEU A 376 -0.522 56.181 16.085 0.00 0.00 0.063 H +ATOM 2475 HB2 LEU A 376 -0.692 56.797 13.575 0.00 0.00 0.030 H +ATOM 2476 HB3 LEU A 376 1.008 57.201 13.664 0.00 0.00 0.030 H +ATOM 2477 HG LEU A 376 -0.415 54.552 13.671 0.00 0.00 0.030 H +ATOM 2478 HD11 LEU A 376 1.359 53.998 12.070 0.00 0.00 0.023 H +ATOM 2479 HD12 LEU A 376 0.614 55.547 11.644 0.00 0.00 0.023 H +ATOM 2480 HD13 LEU A 376 2.199 55.528 12.437 0.00 0.00 0.023 H +ATOM 2481 HD21 LEU A 376 1.618 53.319 14.353 0.00 0.00 0.023 H +ATOM 2482 HD22 LEU A 376 2.354 54.854 14.871 0.00 0.00 0.023 H +ATOM 2483 HD23 LEU A 376 0.905 54.221 15.676 0.00 0.00 0.023 H +ATOM 2484 N VAL A 377 1.721 56.320 17.295 0.00 0.00 -0.342 N +ATOM 2485 CA VAL A 377 3.003 56.363 18.010 0.00 0.00 0.110 C +ATOM 2486 C VAL A 377 3.793 55.088 17.768 0.00 0.00 0.243 C +ATOM 2487 O VAL A 377 3.250 53.982 17.848 0.00 0.00 -0.273 OA +ATOM 2488 CB VAL A 377 2.816 56.648 19.510 0.00 0.00 -0.018 C +ATOM 2489 CG1 VAL A 377 4.153 56.654 20.265 0.00 0.00 -0.060 C +ATOM 2490 CG2 VAL A 377 2.178 58.025 19.704 0.00 0.00 -0.060 C +ATOM 2491 H VAL A 377 1.025 55.638 17.583 0.00 0.00 0.164 HD +ATOM 2492 HA VAL A 377 3.595 57.186 17.617 0.00 0.00 0.063 H +ATOM 2493 HB VAL A 377 2.169 55.890 19.953 0.00 0.00 0.032 H +ATOM 2494 HG11 VAL A 377 3.980 56.952 21.298 0.00 0.00 0.023 H +ATOM 2495 HG12 VAL A 377 4.591 55.657 20.269 0.00 0.00 0.023 H +ATOM 2496 HG13 VAL A 377 4.841 57.362 19.801 0.00 0.00 0.023 H +ATOM 2497 HG21 VAL A 377 2.148 58.274 20.762 0.00 0.00 0.023 H +ATOM 2498 HG22 VAL A 377 2.749 58.786 19.175 0.00 0.00 0.023 H +ATOM 2499 HG23 VAL A 377 1.161 58.018 19.318 0.00 0.00 0.023 H +ATOM 2500 N LYS A 378 5.096 55.232 17.507 0.00 0.00 -0.343 N +ATOM 2501 CA LYS A 378 6.018 54.100 17.356 0.00 0.00 0.108 C +ATOM 2502 C LYS A 378 7.249 54.255 18.234 0.00 0.00 0.243 C +ATOM 2503 O LYS A 378 7.882 55.308 18.257 0.00 0.00 -0.273 OA +ATOM 2504 CB LYS A 378 6.401 53.872 15.886 0.00 0.00 -0.023 C +ATOM 2505 CG LYS A 378 5.171 53.670 14.991 0.00 0.00 -0.045 C +ATOM 2506 CD LYS A 378 5.565 53.139 13.616 0.00 0.00 -0.004 C +ATOM 2507 CE LYS A 378 4.323 53.033 12.730 0.00 0.00 0.074 C +ATOM 2508 NZ LYS A 378 4.667 52.411 11.438 0.00 0.00 -0.358 N +ATOM 2509 H LYS A 378 5.467 56.179 17.448 0.00 0.00 0.164 HD +ATOM 2510 HA LYS A 378 5.504 53.206 17.701 0.00 0.00 0.063 H +ATOM 2511 HB2 LYS A 378 6.978 54.724 15.520 0.00 0.00 0.029 H +ATOM 2512 HB3 LYS A 378 7.029 52.983 15.834 0.00 0.00 0.029 H +ATOM 2513 HG2 LYS A 378 4.487 52.968 15.455 0.00 0.00 0.027 H +ATOM 2514 HG3 LYS A 378 4.654 54.620 14.876 0.00 0.00 0.027 H +ATOM 2515 HD2 LYS A 378 6.286 53.816 13.155 0.00 0.00 0.032 H +ATOM 2516 HD3 LYS A 378 6.020 52.155 13.725 0.00 0.00 0.032 H +ATOM 2517 HE2 LYS A 378 3.565 52.443 13.248 0.00 0.00 0.092 H +ATOM 2518 HE3 LYS A 378 3.927 54.038 12.563 0.00 0.00 0.092 H +ATOM 2519 HZ1 LYS A 378 3.872 52.272 10.840 0.00 0.00 0.344 HD +ATOM 2520 HZ2 LYS A 378 5.326 53.012 10.923 0.00 0.00 0.344 HD +ATOM 2521 HZ3 LYS A 378 5.204 51.567 11.575 0.00 0.00 0.344 HD +ATOM 2522 N VAL A 379 7.601 53.188 18.940 0.00 0.00 -0.342 N +ATOM 2523 CA VAL A 379 8.845 53.083 19.702 0.00 0.00 0.110 C +ATOM 2524 C VAL A 379 10.011 52.848 18.737 0.00 0.00 0.243 C +ATOM 2525 O VAL A 379 9.926 52.040 17.809 0.00 0.00 -0.273 OA +ATOM 2526 CB VAL A 379 8.731 51.982 20.776 0.00 0.00 -0.018 C +ATOM 2527 CG1 VAL A 379 10.052 51.738 21.515 0.00 0.00 -0.060 C +ATOM 2528 CG2 VAL A 379 7.665 52.337 21.817 0.00 0.00 -0.060 C +ATOM 2529 H VAL A 379 7.034 52.352 18.842 0.00 0.00 0.164 HD +ATOM 2530 HA VAL A 379 9.021 54.030 20.216 0.00 0.00 0.063 H +ATOM 2531 HB VAL A 379 8.422 51.053 20.307 0.00 0.00 0.032 H +ATOM 2532 HG11 VAL A 379 9.889 50.998 22.299 0.00 0.00 0.023 H +ATOM 2533 HG12 VAL A 379 10.803 51.352 20.826 0.00 0.00 0.023 H +ATOM 2534 HG13 VAL A 379 10.402 52.669 21.962 0.00 0.00 0.023 H +ATOM 2535 HG21 VAL A 379 7.591 51.539 22.557 0.00 0.00 0.023 H +ATOM 2536 HG22 VAL A 379 7.925 53.270 22.315 0.00 0.00 0.023 H +ATOM 2537 HG23 VAL A 379 6.691 52.444 21.339 0.00 0.00 0.023 H +ATOM 2538 N ALA A 380 11.113 53.551 18.973 0.00 0.00 -0.343 N +ATOM 2539 CA ALA A 380 12.369 53.435 18.244 0.00 0.00 0.105 C +ATOM 2540 C ALA A 380 13.547 53.415 19.233 0.00 0.00 0.242 C +ATOM 2541 O ALA A 380 13.348 53.392 20.451 0.00 0.00 -0.273 OA +ATOM 2542 CB ALA A 380 12.438 54.607 17.258 0.00 0.00 -0.036 C +ATOM 2543 H ALA A 380 11.106 54.250 19.709 0.00 0.00 0.164 HD +ATOM 2544 HA ALA A 380 12.391 52.502 17.681 0.00 0.00 0.063 H +ATOM 2545 HB1 ALA A 380 13.332 54.526 16.639 0.00 0.00 0.026 H +ATOM 2546 HB2 ALA A 380 11.557 54.604 16.616 0.00 0.00 0.026 H +ATOM 2547 HB3 ALA A 380 12.469 55.545 17.812 0.00 0.00 0.026 H +ATOM 2548 N ASP A 381 14.775 53.405 18.721 0.00 0.00 -0.342 N +ATOM 2549 CA ASP A 381 15.996 53.513 19.518 0.00 0.00 0.118 C +ATOM 2550 C ASP A 381 17.071 54.249 18.715 0.00 0.00 0.243 C +ATOM 2551 O ASP A 381 17.702 53.676 17.831 0.00 0.00 -0.273 OA +ATOM 2552 CB ASP A 381 16.469 52.113 19.948 0.00 0.00 0.075 C +ATOM 2553 CG ASP A 381 17.612 52.178 20.963 0.00 0.00 0.305 C +ATOM 2554 OD1 ASP A 381 17.688 53.209 21.672 0.00 0.00 -0.252 OA +ATOM 2555 OD2 ASP A 381 18.332 51.170 21.106 0.00 0.00 -0.481 OA +ATOM 2556 H ASP A 381 14.887 53.383 17.718 0.00 0.00 0.164 HD +ATOM 2557 HA ASP A 381 15.785 54.100 20.413 0.00 0.00 0.064 H +ATOM 2558 HB2 ASP A 381 15.635 51.586 20.414 0.00 0.00 0.041 H +ATOM 2559 HB3 ASP A 381 16.779 51.539 19.074 0.00 0.00 0.041 H +ATOM 2560 N PHE A 382 17.246 55.550 18.953 0.00 0.00 -0.342 N +ATOM 2561 CA PHE A 382 18.149 56.367 18.133 0.00 0.00 0.112 C +ATOM 2562 C PHE A 382 19.614 56.321 18.586 0.00 0.00 0.243 C +ATOM 2563 O PHE A 382 20.452 57.002 17.994 0.00 0.00 -0.273 OA +ATOM 2564 CB PHE A 382 17.614 57.800 18.032 0.00 0.00 0.002 C +ATOM 2565 CG PHE A 382 16.168 57.895 17.598 0.00 0.00 -0.045 A +ATOM 2566 CD1 PHE A 382 15.250 58.643 18.359 0.00 0.00 -0.059 A +ATOM 2567 CD2 PHE A 382 15.732 57.197 16.455 0.00 0.00 -0.059 A +ATOM 2568 CE1 PHE A 382 13.893 58.663 17.998 0.00 0.00 -0.062 A +ATOM 2569 CE2 PHE A 382 14.377 57.208 16.101 0.00 0.00 -0.062 A +ATOM 2570 CZ PHE A 382 13.464 57.921 16.889 0.00 0.00 -0.062 A +ATOM 2571 H PHE A 382 16.690 56.006 19.672 0.00 0.00 0.164 HD +ATOM 2572 HA PHE A 382 18.151 55.957 17.123 0.00 0.00 0.064 H +ATOM 2573 HB2 PHE A 382 17.709 58.267 19.003 0.00 0.00 0.034 H +ATOM 2574 HB3 PHE A 382 18.225 58.364 17.326 0.00 0.00 0.034 H +ATOM 2575 HD1 PHE A 382 15.574 59.175 19.242 0.00 0.00 0.063 H +ATOM 2576 HD2 PHE A 382 16.430 56.627 15.860 0.00 0.00 0.063 H +ATOM 2577 HE1 PHE A 382 13.178 59.212 18.597 0.00 0.00 0.062 H +ATOM 2578 HE2 PHE A 382 14.033 56.646 15.243 0.00 0.00 0.062 H +ATOM 2579 HZ PHE A 382 12.421 57.860 16.660 0.00 0.00 0.062 H +ATOM 2580 N GLY A 383 19.952 55.549 19.627 0.00 0.00 -0.345 N +ATOM 2581 CA GLY A 383 21.319 55.498 20.158 0.00 0.00 0.097 C +ATOM 2582 C GLY A 383 21.800 56.863 20.665 0.00 0.00 0.240 C +ATOM 2583 O GLY A 383 22.928 57.282 20.401 0.00 0.00 -0.273 OA +ATOM 2584 H GLY A 383 19.243 54.948 20.035 0.00 0.00 0.164 HD +ATOM 2585 HA2 GLY A 383 21.346 54.791 20.987 0.00 0.00 0.059 H +ATOM 2586 HA3 GLY A 383 22.000 55.153 19.380 0.00 0.00 0.059 H +ATOM 2587 N LEU A 384 20.926 57.584 21.373 0.00 0.00 -0.343 N +ATOM 2588 CA LEU A 384 21.126 58.980 21.779 0.00 0.00 0.108 C +ATOM 2589 C LEU A 384 22.272 59.210 22.783 0.00 0.00 0.243 C +ATOM 2590 O LEU A 384 22.670 60.361 22.973 0.00 0.00 -0.273 OA +ATOM 2591 CB LEU A 384 19.802 59.518 22.339 0.00 0.00 -0.021 C +ATOM 2592 CG LEU A 384 18.616 59.544 21.363 0.00 0.00 -0.045 C +ATOM 2593 CD1 LEU A 384 17.359 60.003 22.096 0.00 0.00 -0.063 C +ATOM 2594 CD2 LEU A 384 18.854 60.493 20.185 0.00 0.00 -0.063 C +ATOM 2595 H LEU A 384 20.022 57.165 21.549 0.00 0.00 0.164 HD +ATOM 2596 HA LEU A 384 21.379 59.558 20.897 0.00 0.00 0.063 H +ATOM 2597 HB2 LEU A 384 19.530 58.880 23.172 0.00 0.00 0.030 H +ATOM 2598 HB3 LEU A 384 19.956 60.524 22.720 0.00 0.00 0.030 H +ATOM 2599 HG LEU A 384 18.444 58.534 20.999 0.00 0.00 0.030 H +ATOM 2600 HD11 LEU A 384 16.503 59.937 21.423 0.00 0.00 0.023 H +ATOM 2601 HD12 LEU A 384 17.176 59.346 22.945 0.00 0.00 0.023 H +ATOM 2602 HD13 LEU A 384 17.476 61.033 22.427 0.00 0.00 0.023 H +ATOM 2603 HD21 LEU A 384 17.937 60.598 19.605 0.00 0.00 0.023 H +ATOM 2604 HD22 LEU A 384 19.155 61.478 20.540 0.00 0.00 0.023 H +ATOM 2605 HD23 LEU A 384 19.621 60.088 19.530 0.00 0.00 0.023 H +ATOM 2606 N SER A 385 22.839 58.155 23.385 0.00 0.00 -0.340 N +ATOM 2607 CA SER A 385 23.835 58.213 24.469 0.00 0.00 0.131 C +ATOM 2608 C SER A 385 24.937 59.253 24.266 0.00 0.00 0.245 C +ATOM 2609 O SER A 385 25.222 60.038 25.168 0.00 0.00 -0.273 OA +ATOM 2610 CB SER A 385 24.506 56.844 24.650 0.00 0.00 0.072 C +ATOM 2611 OG SER A 385 23.533 55.856 24.891 0.00 0.00 -0.394 OA +ATOM 2612 H SER A 385 22.438 57.245 23.194 0.00 0.00 0.164 HD +ATOM 2613 HA SER A 385 23.317 58.462 25.393 0.00 0.00 0.066 H +ATOM 2614 HB2 SER A 385 25.067 56.582 23.752 0.00 0.00 0.059 H +ATOM 2615 HB3 SER A 385 25.188 56.887 25.500 0.00 0.00 0.059 H +ATOM 2616 HG SER A 385 23.946 55.034 25.170 0.00 0.00 0.210 HD +ATOM 2617 N ARG A 386 25.581 59.262 23.091 0.00 0.00 -0.342 N +ATOM 2618 CA ARG A 386 26.637 60.233 22.743 0.00 0.00 0.108 C +ATOM 2619 C ARG A 386 26.150 61.432 21.928 0.00 0.00 0.243 C +ATOM 2620 O ARG A 386 26.932 62.359 21.741 0.00 0.00 -0.273 OA +ATOM 2621 CB ARG A 386 27.780 59.525 22.002 0.00 0.00 -0.021 C +ATOM 2622 CG ARG A 386 28.802 58.894 22.960 0.00 0.00 -0.020 C +ATOM 2623 CD ARG A 386 30.084 58.507 22.213 0.00 0.00 0.064 C +ATOM 2624 NE ARG A 386 30.761 59.695 21.648 0.00 0.00 -0.278 N +ATOM 2625 CZ ARG A 386 31.710 59.695 20.731 0.00 0.00 0.338 C +ATOM 2626 NH1 ARG A 386 32.203 58.590 20.244 0.00 0.00 -0.291 N +ATOM 2627 NH2 ARG A 386 32.177 60.824 20.271 0.00 0.00 -0.291 N +ATOM 2628 H ARG A 386 25.254 58.616 22.383 0.00 0.00 0.164 HD +ATOM 2629 HA ARG A 386 27.027 60.682 23.656 0.00 0.00 0.063 H +ATOM 2630 HB2 ARG A 386 27.378 58.761 21.335 0.00 0.00 0.029 H +ATOM 2631 HB3 ARG A 386 28.290 60.256 21.377 0.00 0.00 0.029 H +ATOM 2632 HG2 ARG A 386 29.060 59.604 23.746 0.00 0.00 0.030 H +ATOM 2633 HG3 ARG A 386 28.367 58.007 23.421 0.00 0.00 0.030 H +ATOM 2634 HD2 ARG A 386 30.758 58.001 22.908 0.00 0.00 0.066 H +ATOM 2635 HD3 ARG A 386 29.825 57.807 21.415 0.00 0.00 0.066 H +ATOM 2636 HE ARG A 386 30.416 60.593 21.943 0.00 0.00 0.260 HD +ATOM 2637 HH11 ARG A 386 31.800 57.707 20.517 0.00 0.00 0.256 HD +ATOM 2638 HH12 ARG A 386 32.886 58.598 19.508 0.00 0.00 0.256 HD +ATOM 2639 HH21 ARG A 386 31.793 61.698 20.582 0.00 0.00 0.256 HD +ATOM 2640 HH22 ARG A 386 32.889 60.811 19.563 0.00 0.00 0.256 HD +ATOM 2641 N LEU A 387 24.921 61.391 21.420 0.00 0.00 -0.343 N +ATOM 2642 CA LEU A 387 24.338 62.448 20.592 0.00 0.00 0.108 C +ATOM 2643 C LEU A 387 23.851 63.613 21.455 0.00 0.00 0.243 C +ATOM 2644 O LEU A 387 24.130 64.772 21.158 0.00 0.00 -0.273 OA +ATOM 2645 CB LEU A 387 23.180 61.861 19.759 0.00 0.00 -0.021 C +ATOM 2646 CG LEU A 387 23.572 60.681 18.848 0.00 0.00 -0.045 C +ATOM 2647 CD1 LEU A 387 22.343 60.157 18.116 0.00 0.00 -0.063 C +ATOM 2648 CD2 LEU A 387 24.617 61.105 17.814 0.00 0.00 -0.063 C +ATOM 2649 H LEU A 387 24.312 60.639 21.713 0.00 0.00 0.164 HD +ATOM 2650 HA LEU A 387 25.096 62.853 19.920 0.00 0.00 0.063 H +ATOM 2651 HB2 LEU A 387 22.388 61.535 20.432 0.00 0.00 0.030 H +ATOM 2652 HB3 LEU A 387 22.767 62.661 19.140 0.00 0.00 0.030 H +ATOM 2653 HG LEU A 387 23.985 59.868 19.445 0.00 0.00 0.030 H +ATOM 2654 HD11 LEU A 387 22.629 59.481 17.312 0.00 0.00 0.023 H +ATOM 2655 HD12 LEU A 387 21.715 59.589 18.795 0.00 0.00 0.023 H +ATOM 2656 HD13 LEU A 387 21.767 60.983 17.708 0.00 0.00 0.023 H +ATOM 2657 HD21 LEU A 387 24.807 60.280 17.130 0.00 0.00 0.023 H +ATOM 2658 HD22 LEU A 387 24.243 61.962 17.254 0.00 0.00 0.023 H +ATOM 2659 HD23 LEU A 387 25.548 61.371 18.309 0.00 0.00 0.023 H +ATOM 2660 N MET A 388 23.159 63.297 22.549 0.00 0.00 -0.342 N +ATOM 2661 CA MET A 388 22.605 64.289 23.464 0.00 0.00 0.109 C +ATOM 2662 C MET A 388 23.716 65.110 24.124 0.00 0.00 0.243 C +ATOM 2663 O MET A 388 24.657 64.570 24.711 0.00 0.00 -0.273 OA +ATOM 2664 CB MET A 388 21.727 63.589 24.506 0.00 0.00 -0.015 C +ATOM 2665 CG MET A 388 20.494 62.977 23.832 0.00 0.00 -0.005 C +ATOM 2666 SD MET A 388 19.070 64.069 23.610 0.00 0.00 -0.165 SA +ATOM 2667 CE MET A 388 18.346 64.051 25.263 0.00 0.00 -0.018 C +ATOM 2668 H MET A 388 22.992 62.316 22.743 0.00 0.00 0.164 HD +ATOM 2669 HA MET A 388 21.974 64.969 22.888 0.00 0.00 0.063 H +ATOM 2670 HB2 MET A 388 22.310 62.797 24.978 0.00 0.00 0.030 H +ATOM 2671 HB3 MET A 388 21.411 64.297 25.272 0.00 0.00 0.030 H +ATOM 2672 HG2 MET A 388 20.769 62.598 22.849 0.00 0.00 0.038 H +ATOM 2673 HG3 MET A 388 20.179 62.121 24.408 0.00 0.00 0.038 H +ATOM 2674 HE1 MET A 388 17.424 64.633 25.253 0.00 0.00 0.034 H +ATOM 2675 HE2 MET A 388 18.129 63.025 25.552 0.00 0.00 0.034 H +ATOM 2676 HE3 MET A 388 19.051 64.500 25.959 0.00 0.00 0.034 H +ATOM 2677 N THR A 389 23.576 66.431 24.038 0.00 0.00 -0.340 N +ATOM 2678 CA THR A 389 24.518 67.413 24.598 0.00 0.00 0.134 C +ATOM 2679 C THR A 389 24.089 67.953 25.964 0.00 0.00 0.245 C +ATOM 2680 O THR A 389 24.904 68.562 26.651 0.00 0.00 -0.273 OA +ATOM 2681 CB THR A 389 24.676 68.590 23.627 0.00 0.00 0.080 C +ATOM 2682 OG1 THR A 389 23.413 69.165 23.378 0.00 0.00 -0.391 OA +ATOM 2683 CG2 THR A 389 25.263 68.162 22.283 0.00 0.00 -0.036 C +ATOM 2684 H THR A 389 22.837 66.799 23.455 0.00 0.00 0.164 HD +ATOM 2685 HA THR A 389 25.493 66.947 24.733 0.00 0.00 0.066 H +ATOM 2686 HB THR A 389 25.333 69.336 24.073 0.00 0.00 0.062 H +ATOM 2687 HG1 THR A 389 23.538 69.892 22.762 0.00 0.00 0.211 HD +ATOM 2688 HG21 THR A 389 25.438 69.041 21.665 0.00 0.00 0.026 H +ATOM 2689 HG22 THR A 389 26.209 67.648 22.442 0.00 0.00 0.026 H +ATOM 2690 HG23 THR A 389 24.580 67.492 21.760 0.00 0.00 0.026 H +ATOM 2691 N GLY A 390 22.828 67.743 26.360 0.00 0.00 -0.345 N +ATOM 2692 CA GLY A 390 22.294 68.173 27.654 0.00 0.00 0.097 C +ATOM 2693 C GLY A 390 22.624 67.223 28.810 0.00 0.00 0.240 C +ATOM 2694 O GLY A 390 23.355 66.247 28.656 0.00 0.00 -0.273 OA +ATOM 2695 H GLY A 390 22.218 67.253 25.729 0.00 0.00 0.164 HD +ATOM 2696 HA2 GLY A 390 22.696 69.157 27.902 0.00 0.00 0.059 H +ATOM 2697 HA3 GLY A 390 21.210 68.261 27.580 0.00 0.00 0.059 H +ATOM 2698 N ASP A 391 22.014 67.484 29.967 0.00 0.00 -0.342 N +ATOM 2699 CA ASP A 391 22.164 66.684 31.195 0.00 0.00 0.118 C +ATOM 2700 C ASP A 391 21.303 65.399 31.215 0.00 0.00 0.243 C +ATOM 2701 O ASP A 391 21.178 64.712 32.225 0.00 0.00 -0.273 OA +ATOM 2702 CB ASP A 391 21.853 67.590 32.395 0.00 0.00 0.075 C +ATOM 2703 CG ASP A 391 22.351 67.038 33.737 0.00 0.00 0.305 C +ATOM 2704 OD1 ASP A 391 21.850 67.549 34.763 0.00 0.00 -0.252 OA +ATOM 2705 OD2 ASP A 391 23.247 66.165 33.738 0.00 0.00 -0.481 OA +ATOM 2706 H ASP A 391 21.453 68.317 30.039 0.00 0.00 0.164 HD +ATOM 2707 HA ASP A 391 23.207 66.369 31.271 0.00 0.00 0.064 H +ATOM 2708 HB2 ASP A 391 22.334 68.557 32.240 0.00 0.00 0.041 H +ATOM 2709 HB3 ASP A 391 20.776 67.758 32.442 0.00 0.00 0.041 H +ATOM 2710 N THR A 392 20.655 65.056 30.095 0.00 0.00 -0.340 N +ATOM 2711 CA THR A 392 19.813 63.854 30.027 0.00 0.00 0.134 C +ATOM 2712 C THR A 392 20.630 62.591 30.270 0.00 0.00 0.245 C +ATOM 2713 O THR A 392 20.189 61.745 31.035 0.00 0.00 -0.273 OA +ATOM 2714 CB THR A 392 19.084 63.734 28.685 0.00 0.00 0.080 C +ATOM 2715 OG1 THR A 392 18.327 64.896 28.456 0.00 0.00 -0.391 OA +ATOM 2716 CG2 THR A 392 18.121 62.548 28.632 0.00 0.00 -0.036 C +ATOM 2717 H THR A 392 20.708 65.669 29.298 0.00 0.00 0.164 HD +ATOM 2718 HA THR A 392 19.067 63.914 30.818 0.00 0.00 0.066 H +ATOM 2719 HB THR A 392 19.817 63.632 27.887 0.00 0.00 0.062 H +ATOM 2720 HG1 THR A 392 17.567 64.659 27.920 0.00 0.00 0.211 HD +ATOM 2721 HG21 THR A 392 17.566 62.556 27.698 0.00 0.00 0.026 H +ATOM 2722 HG22 THR A 392 18.670 61.610 28.695 0.00 0.00 0.026 H +ATOM 2723 HG23 THR A 392 17.422 62.602 29.464 0.00 0.00 0.026 H +ATOM 2724 N TYR A 393 21.805 62.469 29.639 0.00 0.00 -0.342 N +ATOM 2725 CA TYR A 393 22.701 61.315 29.755 0.00 0.00 0.112 C +ATOM 2726 C TYR A 393 24.004 61.726 30.443 0.00 0.00 0.243 C +ATOM 2727 O TYR A 393 24.755 62.552 29.919 0.00 0.00 -0.273 OA +ATOM 2728 CB TYR A 393 23.024 60.716 28.375 0.00 0.00 0.002 C +ATOM 2729 CG TYR A 393 21.866 60.105 27.623 0.00 0.00 -0.045 A +ATOM 2730 CD1 TYR A 393 20.970 60.947 26.947 0.00 0.00 -0.055 A +ATOM 2731 CD2 TYR A 393 21.707 58.704 27.561 0.00 0.00 -0.055 A +ATOM 2732 CE1 TYR A 393 19.892 60.394 26.243 0.00 0.00 -0.020 A +ATOM 2733 CE2 TYR A 393 20.653 58.149 26.811 0.00 0.00 -0.020 A +ATOM 2734 CZ TYR A 393 19.745 59.002 26.155 0.00 0.00 0.115 A +ATOM 2735 OH TYR A 393 18.703 58.524 25.440 0.00 0.00 -0.508 OA +ATOM 2736 H TYR A 393 22.160 63.278 29.151 0.00 0.00 0.164 HD +ATOM 2737 HA TYR A 393 22.223 60.539 30.352 0.00 0.00 0.064 H +ATOM 2738 HB2 TYR A 393 23.479 61.482 27.745 0.00 0.00 0.034 H +ATOM 2739 HB3 TYR A 393 23.761 59.933 28.508 0.00 0.00 0.034 H +ATOM 2740 HD1 TYR A 393 21.106 62.015 26.979 0.00 0.00 0.063 H +ATOM 2741 HD2 TYR A 393 22.408 58.049 28.059 0.00 0.00 0.063 H +ATOM 2742 HE1 TYR A 393 19.156 61.014 25.763 0.00 0.00 0.066 H +ATOM 2743 HE2 TYR A 393 20.530 57.077 26.728 0.00 0.00 0.066 H +ATOM 2744 HH TYR A 393 18.724 57.535 25.333 0.00 0.00 0.293 HD +ATOM 2745 N THR A 394 24.327 61.091 31.566 0.00 0.00 -0.340 N +ATOM 2746 CA THR A 394 25.551 61.358 32.339 0.00 0.00 0.134 C +ATOM 2747 C THR A 394 26.518 60.183 32.304 0.00 0.00 0.245 C +ATOM 2748 O THR A 394 26.120 59.029 32.146 0.00 0.00 -0.273 OA +ATOM 2749 CB THR A 394 25.256 61.776 33.787 0.00 0.00 0.080 C +ATOM 2750 OG1 THR A 394 23.982 61.360 34.191 0.00 0.00 -0.391 OA +ATOM 2751 CG2 THR A 394 25.294 63.293 33.935 0.00 0.00 -0.036 C +ATOM 2752 H THR A 394 23.673 60.419 31.959 0.00 0.00 0.164 HD +ATOM 2753 HA THR A 394 26.076 62.192 31.873 0.00 0.00 0.066 H +ATOM 2754 HB THR A 394 26.004 61.344 34.454 0.00 0.00 0.062 H +ATOM 2755 HG1 THR A 394 23.387 62.091 33.982 0.00 0.00 0.211 HD +ATOM 2756 HG21 THR A 394 25.124 63.565 34.976 0.00 0.00 0.026 H +ATOM 2757 HG22 THR A 394 26.269 63.678 33.638 0.00 0.00 0.026 H +ATOM 2758 HG23 THR A 394 24.526 63.759 33.314 0.00 0.00 0.026 H +ATOM 2759 N ALA A 395 27.812 60.501 32.383 0.00 0.00 -0.343 N +ATOM 2760 CA ALA A 395 28.900 59.540 32.247 0.00 0.00 0.105 C +ATOM 2761 C ALA A 395 28.956 58.518 33.391 0.00 0.00 0.242 C +ATOM 2762 O ALA A 395 28.719 58.841 34.550 0.00 0.00 -0.273 OA +ATOM 2763 CB ALA A 395 30.224 60.303 32.121 0.00 0.00 -0.036 C +ATOM 2764 H ALA A 395 28.057 61.450 32.612 0.00 0.00 0.164 HD +ATOM 2765 HA ALA A 395 28.743 58.978 31.332 0.00 0.00 0.063 H +ATOM 2766 HB1 ALA A 395 31.038 59.596 31.954 0.00 0.00 0.026 H +ATOM 2767 HB2 ALA A 395 30.176 60.996 31.281 0.00 0.00 0.026 H +ATOM 2768 HB3 ALA A 395 30.420 60.858 33.040 0.00 0.00 0.026 H +ATOM 2769 N HIS A 396 29.349 57.294 33.047 0.00 0.00 -0.342 N +ATOM 2770 CA HIS A 396 29.587 56.176 33.957 0.00 0.00 0.113 C +ATOM 2771 C HIS A 396 30.443 55.145 33.214 0.00 0.00 0.243 C +ATOM 2772 O HIS A 396 30.031 54.637 32.175 0.00 0.00 -0.273 OA +ATOM 2773 CB HIS A 396 28.229 55.598 34.373 0.00 0.00 0.021 C +ATOM 2774 CG HIS A 396 28.269 54.263 35.069 0.00 0.00 0.061 A +ATOM 2775 ND1 HIS A 396 28.756 53.083 34.511 0.00 0.00 -0.242 NA +ATOM 2776 CD2 HIS A 396 27.675 53.970 36.260 0.00 0.00 0.024 A +ATOM 2777 CE1 HIS A 396 28.442 52.107 35.369 0.00 0.00 0.092 A +ATOM 2778 NE2 HIS A 396 27.798 52.610 36.434 0.00 0.00 -0.351 N +ATOM 2779 H HIS A 396 29.412 57.084 32.054 0.00 0.00 0.164 HD +ATOM 2780 HA HIS A 396 30.108 56.516 34.851 0.00 0.00 0.064 H +ATOM 2781 HB2 HIS A 396 27.717 56.317 35.013 0.00 0.00 0.036 H +ATOM 2782 HB3 HIS A 396 27.641 55.475 33.476 0.00 0.00 0.036 H +ATOM 2783 HD2 HIS A 396 27.123 54.657 36.885 0.00 0.00 0.084 H +ATOM 2784 HE1 HIS A 396 28.610 51.054 35.188 0.00 0.00 0.104 H +ATOM 2785 HE2 HIS A 396 27.323 52.054 37.135 0.00 0.00 0.167 HD +ATOM 2786 N ALA A 397 31.667 54.901 33.691 0.00 0.00 -0.343 N +ATOM 2787 CA ALA A 397 32.578 53.879 33.153 0.00 0.00 0.105 C +ATOM 2788 C ALA A 397 32.727 53.875 31.608 0.00 0.00 0.242 C +ATOM 2789 O ALA A 397 32.674 52.830 30.967 0.00 0.00 -0.273 OA +ATOM 2790 CB ALA A 397 32.180 52.517 33.737 0.00 0.00 -0.036 C +ATOM 2791 H ALA A 397 31.915 55.326 34.569 0.00 0.00 0.164 HD +ATOM 2792 HA ALA A 397 33.569 54.108 33.540 0.00 0.00 0.063 H +ATOM 2793 HB1 ALA A 397 32.918 51.765 33.459 0.00 0.00 0.026 H +ATOM 2794 HB2 ALA A 397 32.121 52.575 34.824 0.00 0.00 0.026 H +ATOM 2795 HB3 ALA A 397 31.207 52.215 33.345 0.00 0.00 0.026 H +ATOM 2796 N GLY A 398 32.896 55.052 30.992 0.00 0.00 -0.345 N +ATOM 2797 CA GLY A 398 33.038 55.193 29.533 0.00 0.00 0.097 C +ATOM 2798 C GLY A 398 31.729 55.112 28.733 0.00 0.00 0.240 C +ATOM 2799 O GLY A 398 31.731 55.401 27.538 0.00 0.00 -0.273 OA +ATOM 2800 H GLY A 398 32.875 55.885 31.555 0.00 0.00 0.164 HD +ATOM 2801 HA2 GLY A 398 33.502 56.153 29.313 0.00 0.00 0.059 H +ATOM 2802 HA3 GLY A 398 33.699 54.408 29.162 0.00 0.00 0.059 H +ATOM 2803 N ALA A 399 30.612 54.787 29.378 0.00 0.00 -0.343 N +ATOM 2804 CA ALA A 399 29.265 54.864 28.831 0.00 0.00 0.105 C +ATOM 2805 C ALA A 399 28.513 56.083 29.396 0.00 0.00 0.242 C +ATOM 2806 O ALA A 399 29.023 56.817 30.249 0.00 0.00 -0.273 OA +ATOM 2807 CB ALA A 399 28.570 53.531 29.131 0.00 0.00 -0.036 C +ATOM 2808 H ALA A 399 30.675 54.546 30.362 0.00 0.00 0.164 HD +ATOM 2809 HA ALA A 399 29.313 54.979 27.747 0.00 0.00 0.063 H +ATOM 2810 HB1 ALA A 399 27.538 53.546 28.780 0.00 0.00 0.026 H +ATOM 2811 HB2 ALA A 399 29.103 52.721 28.631 0.00 0.00 0.026 H +ATOM 2812 HB3 ALA A 399 28.583 53.341 30.204 0.00 0.00 0.026 H +ATOM 2813 N LYS A 400 27.291 56.320 28.910 0.00 0.00 -0.343 N +ATOM 2814 CA LYS A 400 26.380 57.317 29.479 0.00 0.00 0.108 C +ATOM 2815 C LYS A 400 24.982 56.740 29.648 0.00 0.00 0.243 C +ATOM 2816 O LYS A 400 24.537 55.974 28.796 0.00 0.00 -0.273 OA +ATOM 2817 CB LYS A 400 26.310 58.601 28.646 0.00 0.00 -0.023 C +ATOM 2818 CG LYS A 400 27.627 59.366 28.454 0.00 0.00 -0.045 C +ATOM 2819 CD LYS A 400 27.285 60.728 27.840 0.00 0.00 -0.004 C +ATOM 2820 CE LYS A 400 28.477 61.670 27.687 0.00 0.00 0.074 C +ATOM 2821 NZ LYS A 400 27.997 62.982 27.178 0.00 0.00 -0.358 N +ATOM 2822 H LYS A 400 26.894 55.649 28.265 0.00 0.00 0.164 HD +ATOM 2823 HA LYS A 400 26.739 57.566 30.474 0.00 0.00 0.063 H +ATOM 2824 HB2 LYS A 400 25.872 58.381 27.670 0.00 0.00 0.029 H +ATOM 2825 HB3 LYS A 400 25.638 59.262 29.189 0.00 0.00 0.029 H +ATOM 2826 HG2 LYS A 400 28.108 59.521 29.414 0.00 0.00 0.027 H +ATOM 2827 HG3 LYS A 400 28.293 58.809 27.794 0.00 0.00 0.027 H +ATOM 2828 HD2 LYS A 400 26.851 60.563 26.858 0.00 0.00 0.032 H +ATOM 2829 HD3 LYS A 400 26.537 61.217 28.466 0.00 0.00 0.032 H +ATOM 2830 HE2 LYS A 400 28.955 61.795 28.664 0.00 0.00 0.092 H +ATOM 2831 HE3 LYS A 400 29.198 61.225 26.996 0.00 0.00 0.092 H +ATOM 2832 HZ1 LYS A 400 28.748 63.649 27.067 0.00 0.00 0.344 HD +ATOM 2833 HZ2 LYS A 400 27.507 62.876 26.296 0.00 0.00 0.344 HD +ATOM 2834 HZ3 LYS A 400 27.314 63.377 27.821 0.00 0.00 0.344 HD +ATOM 2835 N PHE A 401 24.292 57.151 30.709 0.00 0.00 -0.342 N +ATOM 2836 CA PHE A 401 22.978 56.621 31.078 0.00 0.00 0.112 C +ATOM 2837 C PHE A 401 22.013 57.748 31.449 0.00 0.00 0.246 C +ATOM 2838 O PHE A 401 22.430 58.729 32.074 0.00 0.00 -0.272 OA +ATOM 2839 CB PHE A 401 23.102 55.639 32.248 0.00 0.00 0.002 C +ATOM 2840 CG PHE A 401 24.032 54.478 31.979 0.00 0.00 -0.045 A +ATOM 2841 CD1 PHE A 401 25.414 54.645 32.157 0.00 0.00 -0.059 A +ATOM 2842 CD2 PHE A 401 23.528 53.242 31.540 0.00 0.00 -0.059 A +ATOM 2843 CE1 PHE A 401 26.294 53.577 31.919 0.00 0.00 -0.062 A +ATOM 2844 CE2 PHE A 401 24.407 52.169 31.306 0.00 0.00 -0.062 A +ATOM 2845 CZ PHE A 401 25.790 52.337 31.497 0.00 0.00 -0.062 A +ATOM 2846 H PHE A 401 24.736 57.801 31.349 0.00 0.00 0.164 HD +ATOM 2847 HA PHE A 401 22.579 56.069 30.228 0.00 0.00 0.064 H +ATOM 2848 HB2 PHE A 401 23.460 56.179 33.126 0.00 0.00 0.034 H +ATOM 2849 HB3 PHE A 401 22.112 55.252 32.490 0.00 0.00 0.034 H +ATOM 2850 HD1 PHE A 401 25.788 55.599 32.491 0.00 0.00 0.063 H +ATOM 2851 HD2 PHE A 401 22.468 53.121 31.379 0.00 0.00 0.063 H +ATOM 2852 HE1 PHE A 401 27.355 53.693 32.091 0.00 0.00 0.062 H +ATOM 2853 HE2 PHE A 401 24.021 51.217 30.975 0.00 0.00 0.062 H +ATOM 2854 HZ PHE A 401 26.467 51.511 31.335 0.00 0.00 0.062 H +ATOM 2855 N PRO A 402 20.723 57.622 31.097 0.00 0.00 -0.329 N +ATOM 2856 CA PRO A 402 19.715 58.598 31.456 0.00 0.00 0.111 C +ATOM 2857 C PRO A 402 19.243 58.379 32.894 0.00 0.00 0.243 C +ATOM 2858 O PRO A 402 18.231 57.727 33.124 0.00 0.00 -0.273 OA +ATOM 2859 CB PRO A 402 18.626 58.431 30.396 0.00 0.00 -0.022 C +ATOM 2860 CG PRO A 402 18.658 56.928 30.122 0.00 0.00 -0.033 C +ATOM 2861 CD PRO A 402 20.138 56.583 30.259 0.00 0.00 0.021 C +ATOM 2862 HA PRO A 402 20.144 59.579 31.388 0.00 0.00 0.063 H +ATOM 2863 HB2 PRO A 402 18.917 58.971 29.494 0.00 0.00 0.029 H +ATOM 2864 HB3 PRO A 402 17.650 58.766 30.738 0.00 0.00 0.029 H +ATOM 2865 HG2 PRO A 402 18.288 56.691 29.127 0.00 0.00 0.029 H +ATOM 2866 HG3 PRO A 402 18.084 56.392 30.877 0.00 0.00 0.029 H +ATOM 2867 HD2 PRO A 402 20.603 56.599 29.274 0.00 0.00 0.049 H +ATOM 2868 HD3 PRO A 402 20.250 55.596 30.710 0.00 0.00 0.049 H +ATOM 2869 N ILE A 403 19.984 58.882 33.887 0.00 0.00 -0.342 N +ATOM 2870 CA ILE A 403 19.797 58.562 35.321 0.00 0.00 0.110 C +ATOM 2871 C ILE A 403 18.333 58.617 35.776 0.00 0.00 0.243 C +ATOM 2872 O ILE A 403 17.865 57.699 36.438 0.00 0.00 -0.273 OA +ATOM 2873 CB ILE A 403 20.669 59.490 36.201 0.00 0.00 -0.015 C +ATOM 2874 CG1 ILE A 403 22.169 59.361 35.863 0.00 0.00 -0.051 C +ATOM 2875 CG2 ILE A 403 20.439 59.258 37.706 0.00 0.00 -0.060 C +ATOM 2876 CD1 ILE A 403 22.809 57.989 36.093 0.00 0.00 -0.065 C +ATOM 2877 H ILE A 403 20.834 59.365 33.619 0.00 0.00 0.164 HD +ATOM 2878 HA ILE A 403 20.120 57.536 35.488 0.00 0.00 0.064 H +ATOM 2879 HB ILE A 403 20.381 60.521 35.988 0.00 0.00 0.033 H +ATOM 2880 HG12 ILE A 403 22.309 59.613 34.815 0.00 0.00 0.027 H +ATOM 2881 HG13 ILE A 403 22.722 60.093 36.452 0.00 0.00 0.027 H +ATOM 2882 HG21 ILE A 403 21.148 59.851 38.287 0.00 0.00 0.023 H +ATOM 2883 HG22 ILE A 403 19.432 59.560 37.996 0.00 0.00 0.023 H +ATOM 2884 HG23 ILE A 403 20.572 58.204 37.957 0.00 0.00 0.023 H +ATOM 2885 HD11 ILE A 403 23.857 58.033 35.795 0.00 0.00 0.023 H +ATOM 2886 HD12 ILE A 403 22.764 57.727 37.149 0.00 0.00 0.023 H +ATOM 2887 HD13 ILE A 403 22.314 57.227 35.493 0.00 0.00 0.023 H +ATOM 2888 N LYS A 404 17.585 59.644 35.361 0.00 0.00 -0.343 N +ATOM 2889 CA LYS A 404 16.173 59.838 35.728 0.00 0.00 0.108 C +ATOM 2890 C LYS A 404 15.175 58.864 35.069 0.00 0.00 0.243 C +ATOM 2891 O LYS A 404 14.026 58.829 35.488 0.00 0.00 -0.273 OA +ATOM 2892 CB LYS A 404 15.801 61.300 35.458 0.00 0.00 -0.023 C +ATOM 2893 CG LYS A 404 16.409 62.260 36.499 0.00 0.00 -0.045 C +ATOM 2894 CD LYS A 404 16.142 63.716 36.096 0.00 0.00 -0.004 C +ATOM 2895 CE LYS A 404 16.309 64.732 37.236 0.00 0.00 0.074 C +ATOM 2896 NZ LYS A 404 17.698 64.876 37.719 0.00 0.00 -0.358 N +ATOM 2897 H LYS A 404 18.028 60.326 34.764 0.00 0.00 0.164 HD +ATOM 2898 HA LYS A 404 16.061 59.648 36.798 0.00 0.00 0.063 H +ATOM 2899 HB2 LYS A 404 16.124 61.581 34.454 0.00 0.00 0.029 H +ATOM 2900 HB3 LYS A 404 14.720 61.391 35.502 0.00 0.00 0.029 H +ATOM 2901 HG2 LYS A 404 15.961 62.060 37.472 0.00 0.00 0.027 H +ATOM 2902 HG3 LYS A 404 17.486 62.105 36.572 0.00 0.00 0.027 H +ATOM 2903 HD2 LYS A 404 16.796 63.989 35.267 0.00 0.00 0.032 H +ATOM 2904 HD3 LYS A 404 15.121 63.780 35.728 0.00 0.00 0.032 H +ATOM 2905 HE2 LYS A 404 15.923 65.699 36.901 0.00 0.00 0.092 H +ATOM 2906 HE3 LYS A 404 15.697 64.435 38.076 0.00 0.00 0.092 H +ATOM 2907 HZ1 LYS A 404 17.704 65.546 38.494 0.00 0.00 0.344 HD +ATOM 2908 HZ2 LYS A 404 18.056 64.005 38.078 0.00 0.00 0.344 HD +ATOM 2909 HZ3 LYS A 404 18.306 65.242 36.998 0.00 0.00 0.344 HD +ATOM 2910 N TRP A 405 15.595 58.076 34.078 0.00 0.00 -0.342 N +ATOM 2911 CA TRP A 405 14.824 56.970 33.483 0.00 0.00 0.112 C +ATOM 2912 C TRP A 405 15.344 55.587 33.910 0.00 0.00 0.243 C +ATOM 2913 O TRP A 405 14.700 54.575 33.643 0.00 0.00 -0.273 OA +ATOM 2914 CB TRP A 405 14.839 57.087 31.951 0.00 0.00 0.004 C +ATOM 2915 CG TRP A 405 14.033 58.208 31.371 0.00 0.00 -0.020 A +ATOM 2916 CD1 TRP A 405 12.816 58.070 30.794 0.00 0.00 0.005 A +ATOM 2917 CD2 TRP A 405 14.351 59.631 31.285 0.00 0.00 0.003 A +ATOM 2918 NE1 TRP A 405 12.365 59.298 30.358 0.00 0.00 -0.361 N +ATOM 2919 CE2 TRP A 405 13.270 60.296 30.632 0.00 0.00 0.046 A +ATOM 2920 CE3 TRP A 405 15.460 60.426 31.653 0.00 0.00 -0.053 A +ATOM 2921 CZ2 TRP A 405 13.292 61.667 30.357 0.00 0.00 -0.038 A +ATOM 2922 CZ3 TRP A 405 15.483 61.810 31.392 0.00 0.00 -0.062 A +ATOM 2923 CH2 TRP A 405 14.403 62.431 30.745 0.00 0.00 -0.060 A +ATOM 2924 H TRP A 405 16.560 58.161 33.789 0.00 0.00 0.164 HD +ATOM 2925 HA TRP A 405 13.786 57.024 33.806 0.00 0.00 0.064 H +ATOM 2926 HB2 TRP A 405 15.870 57.181 31.611 0.00 0.00 0.034 H +ATOM 2927 HB3 TRP A 405 14.449 56.159 31.530 0.00 0.00 0.034 H +ATOM 2928 HD1 TRP A 405 12.283 57.130 30.668 0.00 0.00 0.082 H +ATOM 2929 HE1 TRP A 405 11.482 59.439 29.848 0.00 0.00 0.166 HD +ATOM 2930 HE3 TRP A 405 16.295 59.962 32.152 0.00 0.00 0.063 H +ATOM 2931 HZ2 TRP A 405 12.452 62.135 29.865 0.00 0.00 0.064 H +ATOM 2932 HZ3 TRP A 405 16.336 62.401 31.696 0.00 0.00 0.062 H +ATOM 2933 HH2 TRP A 405 14.416 63.495 30.552 0.00 0.00 0.062 H +ATOM 2934 N THR A 406 16.514 55.521 34.549 0.00 0.00 -0.340 N +ATOM 2935 CA THR A 406 17.189 54.263 34.884 0.00 0.00 0.134 C +ATOM 2936 C THR A 406 16.650 53.662 36.187 0.00 0.00 0.245 C +ATOM 2937 O THR A 406 16.575 54.341 37.208 0.00 0.00 -0.273 OA +ATOM 2938 CB THR A 406 18.711 54.470 34.962 0.00 0.00 0.080 C +ATOM 2939 OG1 THR A 406 19.239 55.013 33.771 0.00 0.00 -0.391 OA +ATOM 2940 CG2 THR A 406 19.472 53.165 35.138 0.00 0.00 -0.036 C +ATOM 2941 H THR A 406 16.977 56.382 34.801 0.00 0.00 0.164 HD +ATOM 2942 HA THR A 406 16.998 53.555 34.080 0.00 0.00 0.066 H +ATOM 2943 HB THR A 406 18.948 55.147 35.781 0.00 0.00 0.062 H +ATOM 2944 HG1 THR A 406 19.453 55.923 33.946 0.00 0.00 0.211 HD +ATOM 2945 HG21 THR A 406 20.544 53.358 35.109 0.00 0.00 0.026 H +ATOM 2946 HG22 THR A 406 19.230 52.740 36.104 0.00 0.00 0.026 H +ATOM 2947 HG23 THR A 406 19.209 52.473 34.339 0.00 0.00 0.026 H +ATOM 2948 N ALA A 407 16.311 52.369 36.169 0.00 0.00 -0.343 N +ATOM 2949 CA ALA A 407 15.858 51.647 37.358 0.00 0.00 0.105 C +ATOM 2950 C ALA A 407 16.958 51.546 38.439 0.00 0.00 0.245 C +ATOM 2951 O ALA A 407 18.144 51.497 38.091 0.00 0.00 -0.272 OA +ATOM 2952 CB ALA A 407 15.381 50.257 36.930 0.00 0.00 -0.036 C +ATOM 2953 H ALA A 407 16.363 51.866 35.301 0.00 0.00 0.164 HD +ATOM 2954 HA ALA A 407 15.008 52.194 37.762 0.00 0.00 0.063 H +ATOM 2955 HB1 ALA A 407 14.867 49.777 37.761 0.00 0.00 0.026 H +ATOM 2956 HB2 ALA A 407 14.690 50.346 36.096 0.00 0.00 0.026 H +ATOM 2957 HB3 ALA A 407 16.233 49.644 36.634 0.00 0.00 0.026 H +ATOM 2958 N PRO A 408 16.606 51.434 39.735 0.00 0.00 -0.329 N +ATOM 2959 CA PRO A 408 17.582 51.335 40.819 0.00 0.00 0.111 C +ATOM 2960 C PRO A 408 18.594 50.203 40.630 0.00 0.00 0.243 C +ATOM 2961 O PRO A 408 19.800 50.427 40.738 0.00 0.00 -0.273 OA +ATOM 2962 CB PRO A 408 16.758 51.142 42.094 0.00 0.00 -0.022 C +ATOM 2963 CG PRO A 408 15.434 51.823 41.763 0.00 0.00 -0.033 C +ATOM 2964 CD PRO A 408 15.259 51.518 40.280 0.00 0.00 0.021 C +ATOM 2965 HA PRO A 408 18.122 52.279 40.885 0.00 0.00 0.063 H +ATOM 2966 HB2 PRO A 408 17.251 51.606 42.946 0.00 0.00 0.029 H +ATOM 2967 HB3 PRO A 408 16.579 50.084 42.288 0.00 0.00 0.029 H +ATOM 2968 HG2 PRO A 408 15.529 52.898 41.911 0.00 0.00 0.029 H +ATOM 2969 HG3 PRO A 408 14.611 51.423 42.356 0.00 0.00 0.029 H +ATOM 2970 HD2 PRO A 408 14.685 52.317 39.815 0.00 0.00 0.049 H +ATOM 2971 HD3 PRO A 408 14.749 50.562 40.156 0.00 0.00 0.049 H +ATOM 2972 N GLU A 409 18.141 49.002 40.254 0.00 0.00 -0.342 N +ATOM 2973 CA GLU A 409 19.041 47.868 40.025 0.00 0.00 0.108 C +ATOM 2974 C GLU A 409 19.992 48.082 38.834 0.00 0.00 0.243 C +ATOM 2975 O GLU A 409 21.088 47.516 38.797 0.00 0.00 -0.273 OA +ATOM 2976 CB GLU A 409 18.239 46.562 39.874 0.00 0.00 -0.013 C +ATOM 2977 CG GLU A 409 17.474 46.355 38.552 0.00 0.00 0.048 C +ATOM 2978 CD GLU A 409 16.070 46.963 38.493 0.00 0.00 0.303 C +ATOM 2979 OE1 GLU A 409 15.717 47.837 39.315 0.00 0.00 -0.252 OA +ATOM 2980 OE2 GLU A 409 15.299 46.531 37.607 0.00 0.00 -0.481 OA +ATOM 2981 H GLU A 409 17.139 48.853 40.139 0.00 0.00 0.164 HD +ATOM 2982 HA GLU A 409 19.665 47.778 40.912 0.00 0.00 0.063 H +ATOM 2983 HB2 GLU A 409 18.960 45.747 39.947 0.00 0.00 0.030 H +ATOM 2984 HB3 GLU A 409 17.556 46.448 40.716 0.00 0.00 0.030 H +ATOM 2985 HG2 GLU A 409 18.060 46.708 37.707 0.00 0.00 0.039 H +ATOM 2986 HG3 GLU A 409 17.370 45.275 38.416 0.00 0.00 0.039 H +ATOM 2987 N SER A 410 19.591 48.909 37.867 0.00 0.00 -0.340 N +ATOM 2988 CA SER A 410 20.421 49.285 36.724 0.00 0.00 0.131 C +ATOM 2989 C SER A 410 21.482 50.317 37.115 0.00 0.00 0.245 C +ATOM 2990 O SER A 410 22.607 50.209 36.636 0.00 0.00 -0.273 OA +ATOM 2991 CB SER A 410 19.559 49.827 35.582 0.00 0.00 0.072 C +ATOM 2992 OG SER A 410 18.635 48.869 35.109 0.00 0.00 -0.394 OA +ATOM 2993 H SER A 410 18.696 49.371 37.970 0.00 0.00 0.164 HD +ATOM 2994 HA SER A 410 20.939 48.402 36.355 0.00 0.00 0.066 H +ATOM 2995 HB2 SER A 410 18.992 50.682 35.930 0.00 0.00 0.059 H +ATOM 2996 HB3 SER A 410 20.209 50.133 34.761 0.00 0.00 0.059 H +ATOM 2997 HG SER A 410 18.621 48.909 34.151 0.00 0.00 0.210 HD +ATOM 2998 N LEU A 411 21.163 51.268 38.006 0.00 0.00 -0.342 N +ATOM 2999 CA LEU A 411 22.138 52.217 38.563 0.00 0.00 0.108 C +ATOM 3000 C LEU A 411 23.156 51.514 39.474 0.00 0.00 0.243 C +ATOM 3001 O LEU A 411 24.356 51.741 39.343 0.00 0.00 -0.273 OA +ATOM 3002 CB LEU A 411 21.413 53.333 39.352 0.00 0.00 -0.021 C +ATOM 3003 CG LEU A 411 20.578 54.317 38.515 0.00 0.00 -0.045 C +ATOM 3004 CD1 LEU A 411 19.820 55.286 39.422 0.00 0.00 -0.063 C +ATOM 3005 CD2 LEU A 411 21.454 55.144 37.575 0.00 0.00 -0.063 C +ATOM 3006 H LEU A 411 20.214 51.288 38.366 0.00 0.00 0.164 HD +ATOM 3007 HA LEU A 411 22.713 52.660 37.748 0.00 0.00 0.063 H +ATOM 3008 HB2 LEU A 411 20.760 52.865 40.090 0.00 0.00 0.030 H +ATOM 3009 HB3 LEU A 411 22.162 53.906 39.901 0.00 0.00 0.030 H +ATOM 3010 HG LEU A 411 19.846 53.767 37.934 0.00 0.00 0.030 H +ATOM 3011 HD11 LEU A 411 19.225 55.969 38.815 0.00 0.00 0.023 H +ATOM 3012 HD12 LEU A 411 19.138 54.727 40.060 0.00 0.00 0.023 H +ATOM 3013 HD13 LEU A 411 20.516 55.855 40.037 0.00 0.00 0.023 H +ATOM 3014 HD21 LEU A 411 20.838 55.876 37.059 0.00 0.00 0.023 H +ATOM 3015 HD22 LEU A 411 22.225 55.657 38.148 0.00 0.00 0.023 H +ATOM 3016 HD23 LEU A 411 21.925 54.502 36.834 0.00 0.00 0.023 H +ATOM 3017 N ALA A 412 22.681 50.661 40.385 0.00 0.00 -0.343 N +ATOM 3018 CA ALA A 412 23.515 50.013 41.395 0.00 0.00 0.105 C +ATOM 3019 C ALA A 412 24.314 48.810 40.861 0.00 0.00 0.242 C +ATOM 3020 O ALA A 412 25.505 48.688 41.140 0.00 0.00 -0.273 OA +ATOM 3021 CB ALA A 412 22.612 49.605 42.564 0.00 0.00 -0.036 C +ATOM 3022 H ALA A 412 21.674 50.565 40.468 0.00 0.00 0.164 HD +ATOM 3023 HA ALA A 412 24.240 50.738 41.770 0.00 0.00 0.063 H +ATOM 3024 HB1 ALA A 412 23.204 49.105 43.331 0.00 0.00 0.026 H +ATOM 3025 HB2 ALA A 412 22.152 50.491 43.002 0.00 0.00 0.026 H +ATOM 3026 HB3 ALA A 412 21.827 48.930 42.225 0.00 0.00 0.026 H +ATOM 3027 N TYR A 413 23.680 47.912 40.098 0.00 0.00 -0.342 N +ATOM 3028 CA TYR A 413 24.282 46.632 39.692 0.00 0.00 0.112 C +ATOM 3029 C TYR A 413 24.538 46.513 38.186 0.00 0.00 0.243 C +ATOM 3030 O TYR A 413 24.910 45.436 37.722 0.00 0.00 -0.273 OA +ATOM 3031 CB TYR A 413 23.427 45.461 40.202 0.00 0.00 0.002 C +ATOM 3032 CG TYR A 413 23.149 45.500 41.690 0.00 0.00 -0.045 A +ATOM 3033 CD1 TYR A 413 21.907 45.966 42.156 0.00 0.00 -0.055 A +ATOM 3034 CD2 TYR A 413 24.147 45.114 42.606 0.00 0.00 -0.055 A +ATOM 3035 CE1 TYR A 413 21.659 46.054 43.537 0.00 0.00 -0.020 A +ATOM 3036 CE2 TYR A 413 23.903 45.199 43.990 0.00 0.00 -0.020 A +ATOM 3037 CZ TYR A 413 22.658 45.673 44.456 0.00 0.00 0.115 A +ATOM 3038 OH TYR A 413 22.418 45.771 45.788 0.00 0.00 -0.508 OA +ATOM 3039 H TYR A 413 22.699 48.062 39.893 0.00 0.00 0.164 HD +ATOM 3040 HA TYR A 413 25.260 46.538 40.164 0.00 0.00 0.064 H +ATOM 3041 HB2 TYR A 413 22.481 45.448 39.660 0.00 0.00 0.034 H +ATOM 3042 HB3 TYR A 413 23.940 44.525 39.978 0.00 0.00 0.034 H +ATOM 3043 HD1 TYR A 413 21.149 46.269 41.452 0.00 0.00 0.063 H +ATOM 3044 HD2 TYR A 413 25.108 44.775 42.246 0.00 0.00 0.063 H +ATOM 3045 HE1 TYR A 413 20.717 46.430 43.910 0.00 0.00 0.066 H +ATOM 3046 HE2 TYR A 413 24.667 44.914 44.695 0.00 0.00 0.066 H +ATOM 3047 HH TYR A 413 23.212 45.965 46.287 0.00 0.00 0.293 HD +ATOM 3048 N ASN A 414 24.313 47.573 37.398 0.00 0.00 -0.342 N +ATOM 3049 CA ASN A 414 24.358 47.526 35.928 0.00 0.00 0.116 C +ATOM 3050 C ASN A 414 23.428 46.446 35.330 0.00 0.00 0.243 C +ATOM 3051 O ASN A 414 23.642 45.968 34.211 0.00 0.00 -0.273 OA +ATOM 3052 CB ASN A 414 25.814 47.415 35.434 0.00 0.00 0.056 C +ATOM 3053 CG ASN A 414 26.710 48.501 35.991 0.00 0.00 0.220 C +ATOM 3054 OD1 ASN A 414 26.512 49.678 35.759 0.00 0.00 -0.275 OA +ATOM 3055 ND2 ASN A 414 27.733 48.149 36.733 0.00 0.00 -0.370 N +ATOM 3056 H ASN A 414 24.040 48.447 37.832 0.00 0.00 0.164 HD +ATOM 3057 HA ASN A 414 23.975 48.481 35.567 0.00 0.00 0.064 H +ATOM 3058 HB2 ASN A 414 26.217 46.438 35.695 0.00 0.00 0.039 H +ATOM 3059 HB3 ASN A 414 25.831 47.503 34.349 0.00 0.00 0.039 H +ATOM 3060 HD21 ASN A 414 27.854 47.188 36.990 0.00 0.00 0.159 HD +ATOM 3061 HD22 ASN A 414 28.254 48.894 37.155 0.00 0.00 0.159 HD +ATOM 3062 N LYS A 415 22.399 46.018 36.077 0.00 0.00 -0.343 N +ATOM 3063 CA LYS A 415 21.503 44.927 35.684 0.00 0.00 0.108 C +ATOM 3064 C LYS A 415 20.321 45.456 34.873 0.00 0.00 0.243 C +ATOM 3065 O LYS A 415 19.293 45.826 35.426 0.00 0.00 -0.273 OA +ATOM 3066 CB LYS A 415 21.043 44.154 36.932 0.00 0.00 -0.023 C +ATOM 3067 CG LYS A 415 20.170 42.952 36.524 0.00 0.00 -0.045 C +ATOM 3068 CD LYS A 415 19.461 42.313 37.724 0.00 0.00 -0.004 C +ATOM 3069 CE LYS A 415 18.280 41.447 37.260 0.00 0.00 0.074 C +ATOM 3070 NZ LYS A 415 17.178 42.283 36.704 0.00 0.00 -0.358 N +ATOM 3071 H LYS A 415 22.251 46.460 36.979 0.00 0.00 0.164 HD +ATOM 3072 HA LYS A 415 22.060 44.231 35.055 0.00 0.00 0.063 H +ATOM 3073 HB2 LYS A 415 21.914 43.797 37.486 0.00 0.00 0.029 H +ATOM 3074 HB3 LYS A 415 20.474 44.827 37.579 0.00 0.00 0.029 H +ATOM 3075 HG2 LYS A 415 19.416 43.274 35.810 0.00 0.00 0.027 H +ATOM 3076 HG3 LYS A 415 20.792 42.204 36.031 0.00 0.00 0.027 H +ATOM 3077 HD2 LYS A 415 20.177 41.700 38.273 0.00 0.00 0.032 H +ATOM 3078 HD3 LYS A 415 19.093 43.089 38.397 0.00 0.00 0.032 H +ATOM 3079 HE2 LYS A 415 18.637 40.734 36.512 0.00 0.00 0.092 H +ATOM 3080 HE3 LYS A 415 17.914 40.879 38.121 0.00 0.00 0.092 H +ATOM 3081 HZ1 LYS A 415 16.388 41.726 36.406 0.00 0.00 0.344 HD +ATOM 3082 HZ2 LYS A 415 16.853 42.955 37.391 0.00 0.00 0.344 HD +ATOM 3083 HZ3 LYS A 415 17.493 42.827 35.908 0.00 0.00 0.344 HD +ATOM 3084 N PHE A 416 20.421 45.374 33.552 0.00 0.00 -0.342 N +ATOM 3085 CA PHE A 416 19.310 45.672 32.646 0.00 0.00 0.112 C +ATOM 3086 C PHE A 416 18.467 44.425 32.362 0.00 0.00 0.243 C +ATOM 3087 O PHE A 416 18.992 43.340 32.120 0.00 0.00 -0.273 OA +ATOM 3088 CB PHE A 416 19.836 46.305 31.356 0.00 0.00 0.002 C +ATOM 3089 CG PHE A 416 20.437 47.678 31.584 0.00 0.00 -0.045 A +ATOM 3090 CD1 PHE A 416 21.719 47.807 32.150 0.00 0.00 -0.059 A +ATOM 3091 CD2 PHE A 416 19.689 48.834 31.286 0.00 0.00 -0.059 A +ATOM 3092 CE1 PHE A 416 22.232 49.075 32.469 0.00 0.00 -0.062 A +ATOM 3093 CE2 PHE A 416 20.211 50.105 31.580 0.00 0.00 -0.062 A +ATOM 3094 CZ PHE A 416 21.471 50.222 32.191 0.00 0.00 -0.062 A +ATOM 3095 H PHE A 416 21.302 45.074 33.170 0.00 0.00 0.164 HD +ATOM 3096 HA PHE A 416 18.657 46.407 33.122 0.00 0.00 0.064 H +ATOM 3097 HB2 PHE A 416 20.583 45.647 30.912 0.00 0.00 0.034 H +ATOM 3098 HB3 PHE A 416 19.011 46.395 30.649 0.00 0.00 0.034 H +ATOM 3099 HD1 PHE A 416 22.306 46.932 32.375 0.00 0.00 0.063 H +ATOM 3100 HD2 PHE A 416 18.703 48.753 30.850 0.00 0.00 0.063 H +ATOM 3101 HE1 PHE A 416 23.200 49.172 32.945 0.00 0.00 0.062 H +ATOM 3102 HE2 PHE A 416 19.632 50.995 31.359 0.00 0.00 0.062 H +ATOM 3103 HZ PHE A 416 21.854 51.196 32.459 0.00 0.00 0.062 H +ATOM 3104 N SER A 417 17.148 44.586 32.360 0.00 0.00 -0.340 N +ATOM 3105 CA SER A 417 16.173 43.554 31.984 0.00 0.00 0.131 C +ATOM 3106 C SER A 417 14.884 44.213 31.508 0.00 0.00 0.245 C +ATOM 3107 O SER A 417 14.707 45.411 31.689 0.00 0.00 -0.273 OA +ATOM 3108 CB SER A 417 15.874 42.629 33.171 0.00 0.00 0.072 C +ATOM 3109 OG SER A 417 15.380 43.350 34.298 0.00 0.00 -0.394 OA +ATOM 3110 H SER A 417 16.784 45.525 32.520 0.00 0.00 0.164 HD +ATOM 3111 HA SER A 417 16.574 42.954 31.167 0.00 0.00 0.066 H +ATOM 3112 HB2 SER A 417 15.132 41.889 32.866 0.00 0.00 0.059 H +ATOM 3113 HB3 SER A 417 16.781 42.086 33.438 0.00 0.00 0.059 H +ATOM 3114 HG SER A 417 15.264 44.268 34.066 0.00 0.00 0.210 HD +ATOM 3115 N ILE A 418 13.926 43.439 31.009 0.00 0.00 -0.342 N +ATOM 3116 CA ILE A 418 12.597 43.960 30.665 0.00 0.00 0.110 C +ATOM 3117 C ILE A 418 11.939 44.701 31.853 0.00 0.00 0.243 C +ATOM 3118 O ILE A 418 11.332 45.749 31.684 0.00 0.00 -0.273 OA +ATOM 3119 CB ILE A 418 11.775 42.798 30.075 0.00 0.00 -0.015 C +ATOM 3120 CG1 ILE A 418 10.460 43.264 29.433 0.00 0.00 -0.051 C +ATOM 3121 CG2 ILE A 418 11.563 41.633 31.065 0.00 0.00 -0.060 C +ATOM 3122 CD1 ILE A 418 9.304 43.506 30.403 0.00 0.00 -0.065 C +ATOM 3123 H ILE A 418 14.114 42.469 30.813 0.00 0.00 0.164 HD +ATOM 3124 HA ILE A 418 12.722 44.702 29.873 0.00 0.00 0.064 H +ATOM 3125 HB ILE A 418 12.367 42.394 29.250 0.00 0.00 0.033 H +ATOM 3126 HG12 ILE A 418 10.631 44.165 28.842 0.00 0.00 0.027 H +ATOM 3127 HG13 ILE A 418 10.149 42.484 28.744 0.00 0.00 0.027 H +ATOM 3128 HG21 ILE A 418 10.921 40.885 30.594 0.00 0.00 0.023 H +ATOM 3129 HG22 ILE A 418 12.510 41.153 31.305 0.00 0.00 0.023 H +ATOM 3130 HG23 ILE A 418 11.082 41.966 31.981 0.00 0.00 0.023 H +ATOM 3131 HD11 ILE A 418 8.383 43.548 29.845 0.00 0.00 0.023 H +ATOM 3132 HD12 ILE A 418 9.196 42.701 31.124 0.00 0.00 0.023 H +ATOM 3133 HD13 ILE A 418 9.426 44.442 30.926 0.00 0.00 0.023 H +ATOM 3134 N LYS A 419 12.186 44.271 33.100 0.00 0.00 -0.343 N +ATOM 3135 CA LYS A 419 11.745 44.995 34.311 0.00 0.00 0.108 C +ATOM 3136 C LYS A 419 12.365 46.389 34.519 0.00 0.00 0.243 C +ATOM 3137 O LYS A 419 11.731 47.222 35.166 0.00 0.00 -0.273 OA +ATOM 3138 CB LYS A 419 11.990 44.118 35.549 0.00 0.00 -0.023 C +ATOM 3139 CG LYS A 419 10.756 43.317 35.987 0.00 0.00 -0.045 C +ATOM 3140 CD LYS A 419 10.122 42.403 34.932 0.00 0.00 -0.004 C +ATOM 3141 CE LYS A 419 8.918 41.625 35.491 0.00 0.00 0.074 C +ATOM 3142 NZ LYS A 419 7.718 42.470 35.710 0.00 0.00 -0.358 N +ATOM 3143 H LYS A 419 12.662 43.389 33.203 0.00 0.00 0.164 HD +ATOM 3144 HA LYS A 419 10.672 45.188 34.227 0.00 0.00 0.063 H +ATOM 3145 HB2 LYS A 419 12.831 43.442 35.386 0.00 0.00 0.029 H +ATOM 3146 HB3 LYS A 419 12.252 44.766 36.385 0.00 0.00 0.029 H +ATOM 3147 HG2 LYS A 419 11.054 42.685 36.822 0.00 0.00 0.027 H +ATOM 3148 HG3 LYS A 419 10.002 44.025 36.328 0.00 0.00 0.027 H +ATOM 3149 HD2 LYS A 419 9.795 42.984 34.070 0.00 0.00 0.032 H +ATOM 3150 HD3 LYS A 419 10.868 41.684 34.597 0.00 0.00 0.032 H +ATOM 3151 HE2 LYS A 419 8.658 40.839 34.777 0.00 0.00 0.092 H +ATOM 3152 HE3 LYS A 419 9.199 41.141 36.430 0.00 0.00 0.092 H +ATOM 3153 HZ1 LYS A 419 6.907 41.919 35.973 0.00 0.00 0.344 HD +ATOM 3154 HZ2 LYS A 419 7.802 43.095 36.508 0.00 0.00 0.344 HD +ATOM 3155 HZ3 LYS A 419 7.435 43.028 34.910 0.00 0.00 0.344 HD +ATOM 3156 N SER A 420 13.571 46.664 34.009 0.00 0.00 -0.340 N +ATOM 3157 CA SER A 420 14.122 48.030 34.027 0.00 0.00 0.131 C +ATOM 3158 C SER A 420 13.531 48.871 32.894 0.00 0.00 0.245 C +ATOM 3159 O SER A 420 13.389 50.078 33.058 0.00 0.00 -0.273 OA +ATOM 3160 CB SER A 420 15.657 48.052 33.994 0.00 0.00 0.072 C +ATOM 3161 OG SER A 420 16.200 47.456 32.826 0.00 0.00 -0.394 OA +ATOM 3162 H SER A 420 13.991 46.005 33.370 0.00 0.00 0.164 HD +ATOM 3163 HA SER A 420 13.832 48.513 34.960 0.00 0.00 0.066 H +ATOM 3164 HB2 SER A 420 15.988 49.091 34.042 0.00 0.00 0.059 H +ATOM 3165 HB3 SER A 420 16.042 47.535 34.876 0.00 0.00 0.059 H +ATOM 3166 HG SER A 420 15.810 47.885 32.049 0.00 0.00 0.210 HD +ATOM 3167 N ASP A 421 13.119 48.248 31.782 0.00 0.00 -0.342 N +ATOM 3168 CA ASP A 421 12.314 48.930 30.761 0.00 0.00 0.118 C +ATOM 3169 C ASP A 421 10.920 49.299 31.297 0.00 0.00 0.243 C +ATOM 3170 O ASP A 421 10.436 50.384 31.002 0.00 0.00 -0.273 OA +ATOM 3171 CB ASP A 421 12.173 48.100 29.474 0.00 0.00 0.075 C +ATOM 3172 CG ASP A 421 13.473 47.764 28.740 0.00 0.00 0.305 C +ATOM 3173 OD1 ASP A 421 14.504 48.456 28.908 0.00 0.00 -0.252 OA +ATOM 3174 OD2 ASP A 421 13.435 46.825 27.918 0.00 0.00 -0.481 OA +ATOM 3175 H ASP A 421 13.275 47.256 31.672 0.00 0.00 0.164 HD +ATOM 3176 HA ASP A 421 12.814 49.862 30.493 0.00 0.00 0.064 H +ATOM 3177 HB2 ASP A 421 11.642 47.175 29.686 0.00 0.00 0.041 H +ATOM 3178 HB3 ASP A 421 11.554 48.672 28.782 0.00 0.00 0.041 H +ATOM 3179 N VAL A 422 10.294 48.455 32.130 0.00 0.00 -0.342 N +ATOM 3180 CA VAL A 422 9.015 48.775 32.804 0.00 0.00 0.110 C +ATOM 3181 C VAL A 422 9.148 49.997 33.715 0.00 0.00 0.243 C +ATOM 3182 O VAL A 422 8.293 50.878 33.694 0.00 0.00 -0.273 OA +ATOM 3183 CB VAL A 422 8.473 47.565 33.592 0.00 0.00 -0.018 C +ATOM 3184 CG1 VAL A 422 7.289 47.929 34.490 0.00 0.00 -0.060 C +ATOM 3185 CG2 VAL A 422 8.020 46.462 32.639 0.00 0.00 -0.060 C +ATOM 3186 H VAL A 422 10.673 47.519 32.225 0.00 0.00 0.164 HD +ATOM 3187 HA VAL A 422 8.272 49.033 32.049 0.00 0.00 0.063 H +ATOM 3188 HB VAL A 422 9.264 47.166 34.225 0.00 0.00 0.032 H +ATOM 3189 HG11 VAL A 422 6.801 47.028 34.860 0.00 0.00 0.023 H +ATOM 3190 HG12 VAL A 422 7.637 48.508 35.343 0.00 0.00 0.023 H +ATOM 3191 HG13 VAL A 422 6.566 48.518 33.927 0.00 0.00 0.023 H +ATOM 3192 HG21 VAL A 422 7.758 45.564 33.196 0.00 0.00 0.023 H +ATOM 3193 HG22 VAL A 422 7.145 46.790 32.074 0.00 0.00 0.023 H +ATOM 3194 HG23 VAL A 422 8.813 46.234 31.937 0.00 0.00 0.023 H +ATOM 3195 N TRP A 423 10.242 50.105 34.475 0.00 0.00 -0.342 N +ATOM 3196 CA TRP A 423 10.518 51.311 35.267 0.00 0.00 0.112 C +ATOM 3197 C TRP A 423 10.606 52.555 34.374 0.00 0.00 0.243 C +ATOM 3198 O TRP A 423 9.949 53.566 34.638 0.00 0.00 -0.273 OA +ATOM 3199 CB TRP A 423 11.820 51.133 36.053 0.00 0.00 0.004 C +ATOM 3200 CG TRP A 423 12.212 52.314 36.886 0.00 0.00 -0.020 A +ATOM 3201 CD1 TRP A 423 12.707 53.489 36.424 0.00 0.00 0.005 A +ATOM 3202 CD2 TRP A 423 12.115 52.473 38.333 0.00 0.00 0.003 A +ATOM 3203 NE1 TRP A 423 12.872 54.370 37.472 0.00 0.00 -0.361 N +ATOM 3204 CE2 TRP A 423 12.519 53.797 38.673 0.00 0.00 0.046 A +ATOM 3205 CE3 TRP A 423 11.751 51.624 39.397 0.00 0.00 -0.053 A +ATOM 3206 CZ2 TRP A 423 12.530 54.264 39.990 0.00 0.00 -0.038 A +ATOM 3207 CZ3 TRP A 423 11.796 52.070 40.732 0.00 0.00 -0.062 A +ATOM 3208 CH2 TRP A 423 12.172 53.389 41.030 0.00 0.00 -0.060 A +ATOM 3209 H TRP A 423 10.919 49.357 34.460 0.00 0.00 0.164 HD +ATOM 3210 HA TRP A 423 9.704 51.473 35.974 0.00 0.00 0.064 H +ATOM 3211 HB2 TRP A 423 11.713 50.267 36.706 0.00 0.00 0.034 H +ATOM 3212 HB3 TRP A 423 12.630 50.927 35.357 0.00 0.00 0.034 H +ATOM 3213 HD1 TRP A 423 12.918 53.716 35.384 0.00 0.00 0.082 H +ATOM 3214 HE1 TRP A 423 13.231 55.310 37.363 0.00 0.00 0.166 HD +ATOM 3215 HE3 TRP A 423 11.425 50.622 39.178 0.00 0.00 0.063 H +ATOM 3216 HZ2 TRP A 423 12.832 55.279 40.193 0.00 0.00 0.064 H +ATOM 3217 HZ3 TRP A 423 11.535 51.394 41.533 0.00 0.00 0.062 H +ATOM 3218 HH2 TRP A 423 12.203 53.723 42.058 0.00 0.00 0.062 H +ATOM 3219 N ALA A 424 11.393 52.467 33.296 0.00 0.00 -0.343 N +ATOM 3220 CA ALA A 424 11.556 53.541 32.322 0.00 0.00 0.105 C +ATOM 3221 C ALA A 424 10.224 53.907 31.641 0.00 0.00 0.242 C +ATOM 3222 O ALA A 424 9.948 55.085 31.425 0.00 0.00 -0.273 OA +ATOM 3223 CB ALA A 424 12.619 53.107 31.309 0.00 0.00 -0.036 C +ATOM 3224 H ALA A 424 11.912 51.611 33.143 0.00 0.00 0.164 HD +ATOM 3225 HA ALA A 424 11.920 54.430 32.838 0.00 0.00 0.063 H +ATOM 3226 HB1 ALA A 424 12.833 53.934 30.635 0.00 0.00 0.026 H +ATOM 3227 HB2 ALA A 424 13.538 52.834 31.827 0.00 0.00 0.026 H +ATOM 3228 HB3 ALA A 424 12.268 52.255 30.731 0.00 0.00 0.026 H +ATOM 3229 N PHE A 425 9.354 52.924 31.385 0.00 0.00 -0.342 N +ATOM 3230 CA PHE A 425 7.993 53.156 30.906 0.00 0.00 0.112 C +ATOM 3231 C PHE A 425 7.155 53.949 31.915 0.00 0.00 0.243 C +ATOM 3232 O PHE A 425 6.439 54.863 31.522 0.00 0.00 -0.273 OA +ATOM 3233 CB PHE A 425 7.307 51.829 30.572 0.00 0.00 0.002 C +ATOM 3234 CG PHE A 425 5.876 52.010 30.119 0.00 0.00 -0.045 A +ATOM 3235 CD1 PHE A 425 5.593 52.438 28.808 0.00 0.00 -0.059 A +ATOM 3236 CD2 PHE A 425 4.825 51.768 31.019 0.00 0.00 -0.059 A +ATOM 3237 CE1 PHE A 425 4.260 52.607 28.395 0.00 0.00 -0.062 A +ATOM 3238 CE2 PHE A 425 3.498 51.947 30.606 0.00 0.00 -0.062 A +ATOM 3239 CZ PHE A 425 3.212 52.353 29.291 0.00 0.00 -0.062 A +ATOM 3240 H PHE A 425 9.652 51.965 31.530 0.00 0.00 0.164 HD +ATOM 3241 HA PHE A 425 8.047 53.741 29.990 0.00 0.00 0.064 H +ATOM 3242 HB2 PHE A 425 7.860 51.321 29.788 0.00 0.00 0.034 H +ATOM 3243 HB3 PHE A 425 7.315 51.181 31.445 0.00 0.00 0.034 H +ATOM 3244 HD1 PHE A 425 6.395 52.642 28.118 0.00 0.00 0.063 H +ATOM 3245 HD2 PHE A 425 5.035 51.441 32.027 0.00 0.00 0.063 H +ATOM 3246 HE1 PHE A 425 4.032 52.939 27.393 0.00 0.00 0.062 H +ATOM 3247 HE2 PHE A 425 2.701 51.757 31.306 0.00 0.00 0.062 H +ATOM 3248 HZ PHE A 425 2.189 52.478 28.966 0.00 0.00 0.062 H +ATOM 3249 N GLY A 426 7.287 53.677 33.217 0.00 0.00 -0.345 N +ATOM 3250 CA GLY A 426 6.651 54.496 34.253 0.00 0.00 0.097 C +ATOM 3251 C GLY A 426 7.077 55.968 34.169 0.00 0.00 0.240 C +ATOM 3252 O GLY A 426 6.241 56.863 34.264 0.00 0.00 -0.273 OA +ATOM 3253 H GLY A 426 7.871 52.894 33.495 0.00 0.00 0.164 HD +ATOM 3254 HA2 GLY A 426 5.567 54.444 34.147 0.00 0.00 0.059 H +ATOM 3255 HA3 GLY A 426 6.928 54.113 35.235 0.00 0.00 0.059 H +ATOM 3256 N VAL A 427 8.365 56.234 33.917 0.00 0.00 -0.343 N +ATOM 3257 CA VAL A 427 8.871 57.603 33.696 0.00 0.00 0.110 C +ATOM 3258 C VAL A 427 8.311 58.204 32.403 0.00 0.00 0.243 C +ATOM 3259 O VAL A 427 7.901 59.360 32.395 0.00 0.00 -0.273 OA +ATOM 3260 CB VAL A 427 10.411 57.658 33.724 0.00 0.00 -0.018 C +ATOM 3261 CG1 VAL A 427 10.924 59.098 33.613 0.00 0.00 -0.060 C +ATOM 3262 CG2 VAL A 427 10.947 57.063 35.033 0.00 0.00 -0.060 C +ATOM 3263 H VAL A 427 8.998 55.453 33.787 0.00 0.00 0.164 HD +ATOM 3264 HA VAL A 427 8.509 58.240 34.500 0.00 0.00 0.063 H +ATOM 3265 HB VAL A 427 10.815 57.084 32.892 0.00 0.00 0.032 H +ATOM 3266 HG11 VAL A 427 12.012 59.106 33.652 0.00 0.00 0.023 H +ATOM 3267 HG12 VAL A 427 10.618 59.538 32.664 0.00 0.00 0.023 H +ATOM 3268 HG13 VAL A 427 10.530 59.701 34.429 0.00 0.00 0.023 H +ATOM 3269 HG21 VAL A 427 12.021 57.206 35.097 0.00 0.00 0.023 H +ATOM 3270 HG22 VAL A 427 10.481 57.553 35.888 0.00 0.00 0.023 H +ATOM 3271 HG23 VAL A 427 10.752 55.994 35.074 0.00 0.00 0.023 H +ATOM 3272 N LEU A 428 8.218 57.419 31.330 0.00 0.00 -0.343 N +ATOM 3273 CA LEU A 428 7.608 57.827 30.060 0.00 0.00 0.108 C +ATOM 3274 C LEU A 428 6.121 58.196 30.206 0.00 0.00 0.243 C +ATOM 3275 O LEU A 428 5.686 59.200 29.648 0.00 0.00 -0.273 OA +ATOM 3276 CB LEU A 428 7.848 56.691 29.052 0.00 0.00 -0.021 C +ATOM 3277 CG LEU A 428 7.177 56.815 27.674 0.00 0.00 -0.045 C +ATOM 3278 CD1 LEU A 428 7.447 58.159 27.015 0.00 0.00 -0.063 C +ATOM 3279 CD2 LEU A 428 7.766 55.727 26.774 0.00 0.00 -0.063 C +ATOM 3280 H LEU A 428 8.605 56.485 31.387 0.00 0.00 0.164 HD +ATOM 3281 HA LEU A 428 8.121 58.721 29.702 0.00 0.00 0.063 H +ATOM 3282 HB2 LEU A 428 8.928 56.604 28.915 0.00 0.00 0.030 H +ATOM 3283 HB3 LEU A 428 7.496 55.762 29.485 0.00 0.00 0.030 H +ATOM 3284 HG LEU A 428 6.102 56.664 27.763 0.00 0.00 0.030 H +ATOM 3285 HD11 LEU A 428 7.232 58.118 25.949 0.00 0.00 0.023 H +ATOM 3286 HD12 LEU A 428 6.819 58.927 27.457 0.00 0.00 0.023 H +ATOM 3287 HD13 LEU A 428 8.479 58.433 27.191 0.00 0.00 0.023 H +ATOM 3288 HD21 LEU A 428 7.327 55.786 25.782 0.00 0.00 0.023 H +ATOM 3289 HD22 LEU A 428 8.842 55.863 26.679 0.00 0.00 0.023 H +ATOM 3290 HD23 LEU A 428 7.560 54.748 27.203 0.00 0.00 0.023 H +ATOM 3291 N LEU A 429 5.341 57.455 31.000 0.00 0.00 -0.343 N +ATOM 3292 CA LEU A 429 3.962 57.846 31.325 0.00 0.00 0.108 C +ATOM 3293 C LEU A 429 3.904 59.224 31.995 0.00 0.00 0.243 C +ATOM 3294 O LEU A 429 2.999 60.008 31.712 0.00 0.00 -0.273 OA +ATOM 3295 CB LEU A 429 3.315 56.815 32.264 0.00 0.00 -0.021 C +ATOM 3296 CG LEU A 429 3.039 55.427 31.675 0.00 0.00 -0.045 C +ATOM 3297 CD1 LEU A 429 2.348 54.591 32.756 0.00 0.00 -0.063 C +ATOM 3298 CD2 LEU A 429 2.144 55.517 30.444 0.00 0.00 -0.063 C +ATOM 3299 H LEU A 429 5.725 56.608 31.409 0.00 0.00 0.164 HD +ATOM 3300 HA LEU A 429 3.382 57.924 30.405 0.00 0.00 0.063 H +ATOM 3301 HB2 LEU A 429 3.950 56.698 33.140 0.00 0.00 0.030 H +ATOM 3302 HB3 LEU A 429 2.363 57.228 32.602 0.00 0.00 0.030 H +ATOM 3303 HG LEU A 429 3.967 54.939 31.395 0.00 0.00 0.030 H +ATOM 3304 HD11 LEU A 429 2.083 53.615 32.363 0.00 0.00 0.023 H +ATOM 3305 HD12 LEU A 429 3.019 54.461 33.603 0.00 0.00 0.023 H +ATOM 3306 HD13 LEU A 429 1.438 55.088 33.095 0.00 0.00 0.023 H +ATOM 3307 HD21 LEU A 429 1.850 54.518 30.137 0.00 0.00 0.023 H +ATOM 3308 HD22 LEU A 429 1.252 56.103 30.664 0.00 0.00 0.023 H +ATOM 3309 HD23 LEU A 429 2.689 55.974 29.619 0.00 0.00 0.023 H +ATOM 3310 N TRP A 430 4.874 59.527 32.860 0.00 0.00 -0.342 N +ATOM 3311 CA TRP A 430 4.995 60.839 33.492 0.00 0.00 0.112 C +ATOM 3312 C TRP A 430 5.363 61.934 32.474 0.00 0.00 0.243 C +ATOM 3313 O TRP A 430 4.762 63.009 32.494 0.00 0.00 -0.273 OA +ATOM 3314 CB TRP A 430 5.992 60.740 34.653 0.00 0.00 0.004 C +ATOM 3315 CG TRP A 430 5.942 61.873 35.622 0.00 0.00 -0.020 A +ATOM 3316 CD1 TRP A 430 5.237 61.888 36.776 0.00 0.00 0.005 A +ATOM 3317 CD2 TRP A 430 6.583 63.180 35.529 0.00 0.00 0.003 A +ATOM 3318 NE1 TRP A 430 5.402 63.099 37.412 0.00 0.00 -0.361 N +ATOM 3319 CE2 TRP A 430 6.223 63.938 36.686 0.00 0.00 0.046 A +ATOM 3320 CE3 TRP A 430 7.436 63.798 34.590 0.00 0.00 -0.053 A +ATOM 3321 CZ2 TRP A 430 6.684 65.243 36.900 0.00 0.00 -0.038 A +ATOM 3322 CZ3 TRP A 430 7.900 65.111 34.794 0.00 0.00 -0.062 A +ATOM 3323 CH2 TRP A 430 7.533 65.830 35.945 0.00 0.00 -0.060 A +ATOM 3324 H TRP A 430 5.582 58.830 33.052 0.00 0.00 0.164 HD +ATOM 3325 HA TRP A 430 4.025 61.108 33.912 0.00 0.00 0.064 H +ATOM 3326 HB2 TRP A 430 5.806 59.816 35.201 0.00 0.00 0.034 H +ATOM 3327 HB3 TRP A 430 7.005 60.687 34.261 0.00 0.00 0.034 H +ATOM 3328 HD1 TRP A 430 4.620 61.077 37.137 0.00 0.00 0.082 H +ATOM 3329 HE1 TRP A 430 4.920 63.341 38.276 0.00 0.00 0.166 HD +ATOM 3330 HE3 TRP A 430 7.717 63.263 33.694 0.00 0.00 0.063 H +ATOM 3331 HZ2 TRP A 430 6.382 65.788 37.783 0.00 0.00 0.064 H +ATOM 3332 HZ3 TRP A 430 8.535 65.571 34.053 0.00 0.00 0.062 H +ATOM 3333 HH2 TRP A 430 7.893 66.839 36.088 0.00 0.00 0.062 H +ATOM 3334 N GLU A 431 6.281 61.661 31.535 0.00 0.00 -0.342 N +ATOM 3335 CA GLU A 431 6.566 62.567 30.405 0.00 0.00 0.108 C +ATOM 3336 C GLU A 431 5.290 62.856 29.596 0.00 0.00 0.243 C +ATOM 3337 O GLU A 431 5.001 64.009 29.289 0.00 0.00 -0.273 OA +ATOM 3338 CB GLU A 431 7.633 62.002 29.440 0.00 0.00 -0.013 C +ATOM 3339 CG GLU A 431 9.029 61.752 30.024 0.00 0.00 0.048 C +ATOM 3340 CD GLU A 431 10.012 61.293 28.931 0.00 0.00 0.303 C +ATOM 3341 OE1 GLU A 431 10.632 62.154 28.268 0.00 0.00 -0.252 OA +ATOM 3342 OE2 GLU A 431 10.219 60.067 28.758 0.00 0.00 -0.481 OA +ATOM 3343 H GLU A 431 6.764 60.769 31.579 0.00 0.00 0.164 HD +ATOM 3344 HA GLU A 431 6.925 63.520 30.795 0.00 0.00 0.063 H +ATOM 3345 HB2 GLU A 431 7.274 61.074 29.002 0.00 0.00 0.030 H +ATOM 3346 HB3 GLU A 431 7.744 62.715 28.622 0.00 0.00 0.030 H +ATOM 3347 HG2 GLU A 431 9.394 62.674 30.480 0.00 0.00 0.039 H +ATOM 3348 HG3 GLU A 431 8.974 60.996 30.804 0.00 0.00 0.039 H +ATOM 3349 N ILE A 432 4.496 61.828 29.281 0.00 0.00 -0.342 N +ATOM 3350 CA ILE A 432 3.249 61.963 28.512 0.00 0.00 0.110 C +ATOM 3351 C ILE A 432 2.209 62.792 29.279 0.00 0.00 0.243 C +ATOM 3352 O ILE A 432 1.692 63.772 28.746 0.00 0.00 -0.273 OA +ATOM 3353 CB ILE A 432 2.721 60.564 28.110 0.00 0.00 -0.015 C +ATOM 3354 CG1 ILE A 432 3.663 59.933 27.060 0.00 0.00 -0.051 C +ATOM 3355 CG2 ILE A 432 1.292 60.619 27.543 0.00 0.00 -0.060 C +ATOM 3356 CD1 ILE A 432 3.395 58.449 26.789 0.00 0.00 -0.065 C +ATOM 3357 H ILE A 432 4.799 60.895 29.548 0.00 0.00 0.164 HD +ATOM 3358 HA ILE A 432 3.461 62.517 27.598 0.00 0.00 0.064 H +ATOM 3359 HB ILE A 432 2.706 59.932 29.000 0.00 0.00 0.033 H +ATOM 3360 HG12 ILE A 432 3.577 60.479 26.120 0.00 0.00 0.027 H +ATOM 3361 HG13 ILE A 432 4.694 60.022 27.394 0.00 0.00 0.027 H +ATOM 3362 HG21 ILE A 432 0.931 59.615 27.319 0.00 0.00 0.023 H +ATOM 3363 HG22 ILE A 432 0.607 61.046 28.274 0.00 0.00 0.023 H +ATOM 3364 HG23 ILE A 432 1.276 61.216 26.632 0.00 0.00 0.023 H +ATOM 3365 HD11 ILE A 432 4.195 58.059 26.163 0.00 0.00 0.023 H +ATOM 3366 HD12 ILE A 432 3.379 57.894 27.727 0.00 0.00 0.023 H +ATOM 3367 HD13 ILE A 432 2.448 58.316 26.266 0.00 0.00 0.023 H +ATOM 3368 N ALA A 433 1.929 62.441 30.536 0.00 0.00 -0.343 N +ATOM 3369 CA ALA A 433 0.922 63.115 31.358 0.00 0.00 0.105 C +ATOM 3370 C ALA A 433 1.253 64.590 31.660 0.00 0.00 0.243 C +ATOM 3371 O ALA A 433 0.360 65.377 31.962 0.00 0.00 -0.273 OA +ATOM 3372 CB ALA A 433 0.752 62.303 32.645 0.00 0.00 -0.036 C +ATOM 3373 H ALA A 433 2.390 61.624 30.922 0.00 0.00 0.164 HD +ATOM 3374 HA ALA A 433 -0.027 63.108 30.822 0.00 0.00 0.063 H +ATOM 3375 HB1 ALA A 433 0.007 62.777 33.282 0.00 0.00 0.026 H +ATOM 3376 HB2 ALA A 433 0.419 61.293 32.402 0.00 0.00 0.026 H +ATOM 3377 HB3 ALA A 433 1.703 62.245 33.173 0.00 0.00 0.026 H +ATOM 3378 N THR A 434 2.527 64.979 31.576 0.00 0.00 -0.340 N +ATOM 3379 CA THR A 434 2.986 66.362 31.787 0.00 0.00 0.134 C +ATOM 3380 C THR A 434 3.160 67.167 30.497 0.00 0.00 0.245 C +ATOM 3381 O THR A 434 3.607 68.313 30.567 0.00 0.00 -0.273 OA +ATOM 3382 CB THR A 434 4.297 66.387 32.577 0.00 0.00 0.080 C +ATOM 3383 OG1 THR A 434 5.297 65.657 31.908 0.00 0.00 -0.391 OA +ATOM 3384 CG2 THR A 434 4.155 65.839 33.992 0.00 0.00 -0.036 C +ATOM 3385 H THR A 434 3.221 64.278 31.345 0.00 0.00 0.164 HD +ATOM 3386 HA THR A 434 2.243 66.896 32.379 0.00 0.00 0.066 H +ATOM 3387 HB THR A 434 4.629 67.418 32.662 0.00 0.00 0.062 H +ATOM 3388 HG1 THR A 434 5.155 64.721 32.139 0.00 0.00 0.211 HD +ATOM 3389 HG21 THR A 434 5.136 65.802 34.460 0.00 0.00 0.026 H +ATOM 3390 HG22 THR A 434 3.522 66.511 34.566 0.00 0.00 0.026 H +ATOM 3391 HG23 THR A 434 3.722 64.841 33.988 0.00 0.00 0.026 H +ATOM 3392 N TYR A 435 2.818 66.614 29.324 0.00 0.00 -0.342 N +ATOM 3393 CA TYR A 435 3.122 67.224 28.020 0.00 0.00 0.112 C +ATOM 3394 C TYR A 435 4.633 67.494 27.830 0.00 0.00 0.243 C +ATOM 3395 O TYR A 435 5.052 68.553 27.361 0.00 0.00 -0.273 OA +ATOM 3396 CB TYR A 435 2.249 68.465 27.767 0.00 0.00 0.002 C +ATOM 3397 CG TYR A 435 0.767 68.198 27.623 0.00 0.00 -0.045 A +ATOM 3398 CD1 TYR A 435 0.233 67.947 26.344 0.00 0.00 -0.055 A +ATOM 3399 CD2 TYR A 435 -0.078 68.223 28.750 0.00 0.00 -0.055 A +ATOM 3400 CE1 TYR A 435 -1.151 67.743 26.187 0.00 0.00 -0.020 A +ATOM 3401 CE2 TYR A 435 -1.461 68.018 28.595 0.00 0.00 -0.020 A +ATOM 3402 CZ TYR A 435 -1.998 67.786 27.312 0.00 0.00 0.115 A +ATOM 3403 OH TYR A 435 -3.336 67.631 27.173 0.00 0.00 -0.508 OA +ATOM 3404 H TYR A 435 2.410 65.684 29.324 0.00 0.00 0.164 HD +ATOM 3405 HA TYR A 435 2.852 66.494 27.259 0.00 0.00 0.064 H +ATOM 3406 HB2 TYR A 435 2.403 69.186 28.566 0.00 0.00 0.034 H +ATOM 3407 HB3 TYR A 435 2.583 68.945 26.850 0.00 0.00 0.034 H +ATOM 3408 HD1 TYR A 435 0.884 67.927 25.477 0.00 0.00 0.063 H +ATOM 3409 HD2 TYR A 435 0.341 68.369 29.736 0.00 0.00 0.063 H +ATOM 3410 HE1 TYR A 435 -1.578 67.556 25.212 0.00 0.00 0.066 H +ATOM 3411 HE2 TYR A 435 -2.116 68.016 29.455 0.00 0.00 0.066 H +ATOM 3412 HH TYR A 435 -3.677 66.909 27.700 0.00 0.00 0.293 HD +ATOM 3413 N GLY A 436 5.470 66.526 28.208 0.00 0.00 -0.345 N +ATOM 3414 CA GLY A 436 6.912 66.529 27.958 0.00 0.00 0.097 C +ATOM 3415 C GLY A 436 7.768 67.265 28.995 0.00 0.00 0.240 C +ATOM 3416 O GLY A 436 8.853 67.749 28.648 0.00 0.00 -0.273 OA +ATOM 3417 H GLY A 436 5.070 65.685 28.614 0.00 0.00 0.164 HD +ATOM 3418 HA2 GLY A 436 7.249 65.493 27.934 0.00 0.00 0.059 H +ATOM 3419 HA3 GLY A 436 7.105 66.965 26.978 0.00 0.00 0.059 H +ATOM 3420 N MET A 437 7.333 67.384 30.257 0.00 0.00 -0.343 N +ATOM 3421 CA MET A 437 8.201 67.940 31.306 0.00 0.00 0.109 C +ATOM 3422 C MET A 437 9.392 67.025 31.619 0.00 0.00 0.243 C +ATOM 3423 O MET A 437 9.326 65.805 31.495 0.00 0.00 -0.273 OA +ATOM 3424 CB MET A 437 7.444 68.241 32.606 0.00 0.00 -0.015 C +ATOM 3425 CG MET A 437 6.487 69.429 32.482 0.00 0.00 -0.005 C +ATOM 3426 SD MET A 437 5.560 69.813 33.996 0.00 0.00 -0.165 SA +ATOM 3427 CE MET A 437 6.895 70.097 35.193 0.00 0.00 -0.018 C +ATOM 3428 H MET A 437 6.468 66.925 30.529 0.00 0.00 0.164 HD +ATOM 3429 HA MET A 437 8.608 68.882 30.938 0.00 0.00 0.063 H +ATOM 3430 HB2 MET A 437 6.912 67.355 32.940 0.00 0.00 0.030 H +ATOM 3431 HB3 MET A 437 8.178 68.486 33.373 0.00 0.00 0.030 H +ATOM 3432 HG2 MET A 437 7.057 70.312 32.196 0.00 0.00 0.038 H +ATOM 3433 HG3 MET A 437 5.768 69.219 31.690 0.00 0.00 0.038 H +ATOM 3434 HE1 MET A 437 6.466 70.457 36.129 0.00 0.00 0.034 H +ATOM 3435 HE2 MET A 437 7.423 69.164 35.388 0.00 0.00 0.034 H +ATOM 3436 HE3 MET A 437 7.588 70.842 34.803 0.00 0.00 0.034 H +ATOM 3437 N SER A 438 10.494 67.625 32.071 0.00 0.00 -0.340 N +ATOM 3438 CA SER A 438 11.662 66.880 32.547 0.00 0.00 0.131 C +ATOM 3439 C SER A 438 11.361 66.156 33.872 0.00 0.00 0.248 C +ATOM 3440 O SER A 438 10.874 66.808 34.799 0.00 0.00 -0.272 OA +ATOM 3441 CB SER A 438 12.857 67.811 32.738 0.00 0.00 0.072 C +ATOM 3442 OG SER A 438 13.245 68.362 31.491 0.00 0.00 -0.394 OA +ATOM 3443 H SER A 438 10.503 68.626 32.152 0.00 0.00 0.164 HD +ATOM 3444 HA SER A 438 11.932 66.167 31.774 0.00 0.00 0.066 H +ATOM 3445 HB2 SER A 438 12.588 68.611 33.429 0.00 0.00 0.059 H +ATOM 3446 HB3 SER A 438 13.690 67.244 33.156 0.00 0.00 0.059 H +ATOM 3447 HG SER A 438 13.933 69.015 31.651 0.00 0.00 0.210 HD +ATOM 3448 N PRO A 439 11.689 64.854 34.004 0.00 0.00 -0.329 N +ATOM 3449 CA PRO A 439 11.464 64.090 35.232 0.00 0.00 0.111 C +ATOM 3450 C PRO A 439 12.227 64.636 36.443 0.00 0.00 0.243 C +ATOM 3451 O PRO A 439 13.292 65.236 36.290 0.00 0.00 -0.273 OA +ATOM 3452 CB PRO A 439 11.914 62.664 34.918 0.00 0.00 -0.022 C +ATOM 3453 CG PRO A 439 11.775 62.561 33.407 0.00 0.00 -0.033 C +ATOM 3454 CD PRO A 439 12.148 63.963 32.948 0.00 0.00 0.021 C +ATOM 3455 HA PRO A 439 10.395 64.089 35.450 0.00 0.00 0.063 H +ATOM 3456 HB2 PRO A 439 11.309 61.921 35.435 0.00 0.00 0.029 H +ATOM 3457 HB3 PRO A 439 12.960 62.553 35.180 0.00 0.00 0.029 H +ATOM 3458 HG2 PRO A 439 10.738 62.349 33.145 0.00 0.00 0.029 H +ATOM 3459 HG3 PRO A 439 12.439 61.802 32.999 0.00 0.00 0.029 H +ATOM 3460 HD2 PRO A 439 11.650 64.160 31.999 0.00 0.00 0.049 H +ATOM 3461 HD3 PRO A 439 13.228 64.046 32.840 0.00 0.00 0.049 H +ATOM 3462 N TYR A 440 11.712 64.371 37.649 0.00 0.00 -0.342 N +ATOM 3463 CA TYR A 440 12.269 64.817 38.936 0.00 0.00 0.112 C +ATOM 3464 C TYR A 440 12.785 66.274 38.854 0.00 0.00 0.246 C +ATOM 3465 O TYR A 440 13.987 66.516 39.026 0.00 0.00 -0.272 OA +ATOM 3466 CB TYR A 440 13.331 63.828 39.448 0.00 0.00 0.002 C +ATOM 3467 CG TYR A 440 12.922 62.374 39.505 0.00 0.00 -0.045 A +ATOM 3468 CD1 TYR A 440 13.106 61.556 38.375 0.00 0.00 -0.055 A +ATOM 3469 CD2 TYR A 440 12.379 61.835 40.686 0.00 0.00 -0.055 A +ATOM 3470 CE1 TYR A 440 12.708 60.210 38.409 0.00 0.00 -0.020 A +ATOM 3471 CE2 TYR A 440 11.990 60.483 40.729 0.00 0.00 -0.020 A +ATOM 3472 CZ TYR A 440 12.140 59.674 39.580 0.00 0.00 0.115 A +ATOM 3473 OH TYR A 440 11.719 58.384 39.583 0.00 0.00 -0.508 OA +ATOM 3474 H TYR A 440 10.847 63.848 37.676 0.00 0.00 0.164 HD +ATOM 3475 HA TYR A 440 11.458 64.809 39.663 0.00 0.00 0.064 H +ATOM 3476 HB2 TYR A 440 14.182 63.880 38.792 0.00 0.00 0.034 H +ATOM 3477 HB3 TYR A 440 13.653 64.140 40.440 0.00 0.00 0.034 H +ATOM 3478 HD1 TYR A 440 13.512 61.969 37.467 0.00 0.00 0.063 H +ATOM 3479 HD2 TYR A 440 12.258 62.462 41.555 0.00 0.00 0.063 H +ATOM 3480 HE1 TYR A 440 12.803 59.580 37.537 0.00 0.00 0.066 H +ATOM 3481 HE2 TYR A 440 11.570 60.071 41.633 0.00 0.00 0.066 H +ATOM 3482 HH TYR A 440 11.485 58.074 40.457 0.00 0.00 0.293 HD +ATOM 3483 N PRO A 441 11.907 67.238 38.514 0.00 0.00 -0.329 N +ATOM 3484 CA PRO A 441 12.303 68.611 38.216 0.00 0.00 0.111 C +ATOM 3485 C PRO A 441 13.036 69.263 39.394 0.00 0.00 0.243 C +ATOM 3486 O PRO A 441 12.530 69.306 40.509 0.00 0.00 -0.273 OA +ATOM 3487 CB PRO A 441 11.002 69.342 37.863 0.00 0.00 -0.022 C +ATOM 3488 CG PRO A 441 9.919 68.524 38.564 0.00 0.00 -0.033 C +ATOM 3489 CD PRO A 441 10.457 67.106 38.434 0.00 0.00 0.021 C +ATOM 3490 HA PRO A 441 12.958 68.615 37.346 0.00 0.00 0.063 H +ATOM 3491 HB2 PRO A 441 10.843 69.293 36.785 0.00 0.00 0.029 H +ATOM 3492 HB3 PRO A 441 11.001 70.380 38.195 0.00 0.00 0.029 H +ATOM 3493 HG2 PRO A 441 8.946 68.634 38.084 0.00 0.00 0.029 H +ATOM 3494 HG3 PRO A 441 9.862 68.801 39.616 0.00 0.00 0.029 H +ATOM 3495 HD2 PRO A 441 10.176 66.694 37.465 0.00 0.00 0.049 H +ATOM 3496 HD3 PRO A 441 10.057 66.484 39.234 0.00 0.00 0.049 H +ATOM 3497 N GLY A 442 14.243 69.773 39.140 0.00 0.00 -0.345 N +ATOM 3498 CA GLY A 442 15.088 70.443 40.137 0.00 0.00 0.097 C +ATOM 3499 C GLY A 442 15.970 69.522 40.989 0.00 0.00 0.240 C +ATOM 3500 O GLY A 442 16.999 69.982 41.475 0.00 0.00 -0.273 OA +ATOM 3501 H GLY A 442 14.612 69.668 38.210 0.00 0.00 0.164 HD +ATOM 3502 HA2 GLY A 442 15.743 71.153 39.630 0.00 0.00 0.059 H +ATOM 3503 HA3 GLY A 442 14.451 71.004 40.822 0.00 0.00 0.059 H +ATOM 3504 N ILE A 443 15.633 68.235 41.137 0.00 0.00 -0.343 N +ATOM 3505 CA ILE A 443 16.452 67.273 41.892 0.00 0.00 0.110 C +ATOM 3506 C ILE A 443 17.736 66.977 41.102 0.00 0.00 0.243 C +ATOM 3507 O ILE A 443 17.676 66.539 39.945 0.00 0.00 -0.273 OA +ATOM 3508 CB ILE A 443 15.667 65.973 42.210 0.00 0.00 -0.015 C +ATOM 3509 CG1 ILE A 443 14.453 66.173 43.151 0.00 0.00 -0.051 C +ATOM 3510 CG2 ILE A 443 16.576 64.928 42.883 0.00 0.00 -0.060 C +ATOM 3511 CD1 ILE A 443 13.203 66.773 42.503 0.00 0.00 -0.065 C +ATOM 3512 H ILE A 443 14.797 67.899 40.678 0.00 0.00 0.164 HD +ATOM 3513 HA ILE A 443 16.744 67.733 42.837 0.00 0.00 0.064 H +ATOM 3514 HB ILE A 443 15.317 65.543 41.272 0.00 0.00 0.033 H +ATOM 3515 HG12 ILE A 443 14.149 65.201 43.541 0.00 0.00 0.027 H +ATOM 3516 HG13 ILE A 443 14.747 66.791 44.001 0.00 0.00 0.027 H +ATOM 3517 HG21 ILE A 443 16.010 64.024 43.106 0.00 0.00 0.023 H +ATOM 3518 HG22 ILE A 443 17.390 64.641 42.219 0.00 0.00 0.023 H +ATOM 3519 HG23 ILE A 443 16.998 65.327 43.808 0.00 0.00 0.023 H +ATOM 3520 HD11 ILE A 443 12.364 66.676 43.193 0.00 0.00 0.023 H +ATOM 3521 HD12 ILE A 443 13.358 67.831 42.317 0.00 0.00 0.023 H +ATOM 3522 HD13 ILE A 443 12.961 66.249 41.582 0.00 0.00 0.023 H +ATOM 3523 N ASP A 444 18.905 67.172 41.713 0.00 0.00 -0.342 N +ATOM 3524 CA ASP A 444 20.189 66.846 41.095 0.00 0.00 0.118 C +ATOM 3525 C ASP A 444 20.388 65.326 40.998 0.00 0.00 0.243 C +ATOM 3526 O ASP A 444 19.910 64.539 41.814 0.00 0.00 -0.273 OA +ATOM 3527 CB ASP A 444 21.357 67.497 41.842 0.00 0.00 0.075 C +ATOM 3528 CG ASP A 444 21.488 66.974 43.267 0.00 0.00 0.305 C +ATOM 3529 OD1 ASP A 444 20.577 67.262 44.070 0.00 0.00 -0.252 OA +ATOM 3530 OD2 ASP A 444 22.479 66.261 43.542 0.00 0.00 -0.481 OA +ATOM 3531 H ASP A 444 18.931 67.463 42.687 0.00 0.00 0.164 HD +ATOM 3532 HA ASP A 444 20.189 67.255 40.084 0.00 0.00 0.064 H +ATOM 3533 HB2 ASP A 444 22.280 67.304 41.293 0.00 0.00 0.041 H +ATOM 3534 HB3 ASP A 444 21.204 68.577 41.870 0.00 0.00 0.041 H +ATOM 3535 N LEU A 445 21.096 64.894 39.955 0.00 0.00 -0.342 N +ATOM 3536 CA LEU A 445 21.229 63.483 39.589 0.00 0.00 0.108 C +ATOM 3537 C LEU A 445 21.893 62.648 40.696 0.00 0.00 0.243 C +ATOM 3538 O LEU A 445 21.484 61.509 40.916 0.00 0.00 -0.273 OA +ATOM 3539 CB LEU A 445 22.014 63.380 38.269 0.00 0.00 -0.021 C +ATOM 3540 CG LEU A 445 21.247 63.817 37.003 0.00 0.00 -0.045 C +ATOM 3541 CD1 LEU A 445 20.924 65.310 36.923 0.00 0.00 -0.063 C +ATOM 3542 CD2 LEU A 445 22.089 63.473 35.783 0.00 0.00 -0.063 C +ATOM 3543 H LEU A 445 21.528 65.581 39.355 0.00 0.00 0.164 HD +ATOM 3544 HA LEU A 445 20.238 63.057 39.444 0.00 0.00 0.063 H +ATOM 3545 HB2 LEU A 445 22.938 63.955 38.349 0.00 0.00 0.030 H +ATOM 3546 HB3 LEU A 445 22.291 62.332 38.137 0.00 0.00 0.030 H +ATOM 3547 HG LEU A 445 20.311 63.259 36.945 0.00 0.00 0.030 H +ATOM 3548 HD11 LEU A 445 20.476 65.541 35.955 0.00 0.00 0.023 H +ATOM 3549 HD12 LEU A 445 20.253 65.637 37.708 0.00 0.00 0.023 H +ATOM 3550 HD13 LEU A 445 21.848 65.890 36.978 0.00 0.00 0.023 H +ATOM 3551 HD21 LEU A 445 21.549 63.721 34.868 0.00 0.00 0.023 H +ATOM 3552 HD22 LEU A 445 23.011 64.057 35.794 0.00 0.00 0.023 H +ATOM 3553 HD23 LEU A 445 22.319 62.412 35.791 0.00 0.00 0.023 H +ATOM 3554 N SER A 446 22.860 63.223 41.413 0.00 0.00 -0.340 N +ATOM 3555 CA SER A 446 23.586 62.586 42.518 0.00 0.00 0.131 C +ATOM 3556 C SER A 446 22.713 62.143 43.692 0.00 0.00 0.245 C +ATOM 3557 O SER A 446 23.106 61.228 44.408 0.00 0.00 -0.273 OA +ATOM 3558 CB SER A 446 24.694 63.520 43.038 0.00 0.00 0.072 C +ATOM 3559 OG SER A 446 24.511 64.881 42.671 0.00 0.00 -0.394 OA +ATOM 3560 H SER A 446 23.115 64.182 41.219 0.00 0.00 0.164 HD +ATOM 3561 HA SER A 446 24.060 61.682 42.135 0.00 0.00 0.066 H +ATOM 3562 HB2 SER A 446 24.767 63.447 44.124 0.00 0.00 0.059 H +ATOM 3563 HB3 SER A 446 25.641 63.181 42.615 0.00 0.00 0.059 H +ATOM 3564 HG SER A 446 23.756 65.305 43.156 0.00 0.00 0.210 HD +ATOM 3565 N GLN A 447 21.544 62.755 43.893 0.00 0.00 -0.342 N +ATOM 3566 CA GLN A 447 20.641 62.435 45.006 0.00 0.00 0.108 C +ATOM 3567 C GLN A 447 19.432 61.576 44.599 0.00 0.00 0.243 C +ATOM 3568 O GLN A 447 18.680 61.129 45.464 0.00 0.00 -0.273 OA +ATOM 3569 CB GLN A 447 20.220 63.743 45.692 0.00 0.00 -0.015 C +ATOM 3570 CG GLN A 447 21.431 64.447 46.322 0.00 0.00 0.029 C +ATOM 3571 CD GLN A 447 21.019 65.623 47.193 0.00 0.00 0.217 C +ATOM 3572 OE1 GLN A 447 20.608 65.468 48.331 0.00 0.00 -0.275 OA +ATOM 3573 NE2 GLN A 447 21.104 66.839 46.717 0.00 0.00 -0.370 N +ATOM 3574 H GLN A 447 21.301 63.541 43.299 0.00 0.00 0.164 HD +ATOM 3575 HA GLN A 447 21.181 61.844 45.748 0.00 0.00 0.063 H +ATOM 3576 HB2 GLN A 447 19.744 64.406 44.967 0.00 0.00 0.030 H +ATOM 3577 HB3 GLN A 447 19.501 63.514 46.480 0.00 0.00 0.030 H +ATOM 3578 HG2 GLN A 447 21.966 63.738 46.954 0.00 0.00 0.037 H +ATOM 3579 HG3 GLN A 447 22.113 64.791 45.549 0.00 0.00 0.037 H +ATOM 3580 HE21 GLN A 447 21.191 66.959 45.701 0.00 0.00 0.159 HD +ATOM 3581 HE22 GLN A 447 20.742 67.571 47.288 0.00 0.00 0.159 HD +ATOM 3582 N VAL A 448 19.239 61.300 43.300 0.00 0.00 -0.342 N +ATOM 3583 CA VAL A 448 18.069 60.547 42.808 0.00 0.00 0.110 C +ATOM 3584 C VAL A 448 17.997 59.144 43.412 0.00 0.00 0.243 C +ATOM 3585 O VAL A 448 16.941 58.767 43.906 0.00 0.00 -0.273 OA +ATOM 3586 CB VAL A 448 18.031 60.477 41.266 0.00 0.00 -0.018 C +ATOM 3587 CG1 VAL A 448 16.912 59.566 40.739 0.00 0.00 -0.060 C +ATOM 3588 CG2 VAL A 448 17.798 61.865 40.658 0.00 0.00 -0.060 C +ATOM 3589 H VAL A 448 19.903 61.674 42.632 0.00 0.00 0.164 HD +ATOM 3590 HA VAL A 448 17.169 61.067 43.139 0.00 0.00 0.063 H +ATOM 3591 HB VAL A 448 18.984 60.091 40.903 0.00 0.00 0.032 H +ATOM 3592 HG11 VAL A 448 16.870 59.615 39.650 0.00 0.00 0.023 H +ATOM 3593 HG12 VAL A 448 17.105 58.530 41.016 0.00 0.00 0.023 H +ATOM 3594 HG13 VAL A 448 15.950 59.874 41.153 0.00 0.00 0.023 H +ATOM 3595 HG21 VAL A 448 17.826 61.799 39.572 0.00 0.00 0.023 H +ATOM 3596 HG22 VAL A 448 16.830 62.254 40.978 0.00 0.00 0.023 H +ATOM 3597 HG23 VAL A 448 18.577 62.546 40.993 0.00 0.00 0.023 H +ATOM 3598 N TYR A 449 19.092 58.374 43.389 0.00 0.00 -0.342 N +ATOM 3599 CA TYR A 449 19.085 56.994 43.900 0.00 0.00 0.112 C +ATOM 3600 C TYR A 449 18.707 56.941 45.384 0.00 0.00 0.243 C +ATOM 3601 O TYR A 449 17.759 56.249 45.743 0.00 0.00 -0.273 OA +ATOM 3602 CB TYR A 449 20.442 56.320 43.662 0.00 0.00 0.002 C +ATOM 3603 CG TYR A 449 20.479 54.875 44.129 0.00 0.00 -0.045 A +ATOM 3604 CD1 TYR A 449 20.162 53.837 43.229 0.00 0.00 -0.055 A +ATOM 3605 CD2 TYR A 449 20.793 54.567 45.469 0.00 0.00 -0.055 A +ATOM 3606 CE1 TYR A 449 20.178 52.497 43.663 0.00 0.00 -0.020 A +ATOM 3607 CE2 TYR A 449 20.787 53.232 45.910 0.00 0.00 -0.020 A +ATOM 3608 CZ TYR A 449 20.496 52.194 45.004 0.00 0.00 0.115 A +ATOM 3609 OH TYR A 449 20.490 50.909 45.441 0.00 0.00 -0.508 OA +ATOM 3610 H TYR A 449 19.949 58.755 43.019 0.00 0.00 0.164 HD +ATOM 3611 HA TYR A 449 18.327 56.426 43.359 0.00 0.00 0.064 H +ATOM 3612 HB2 TYR A 449 20.669 56.354 42.596 0.00 0.00 0.034 H +ATOM 3613 HB3 TYR A 449 21.221 56.880 44.183 0.00 0.00 0.034 H +ATOM 3614 HD1 TYR A 449 19.908 54.065 42.206 0.00 0.00 0.063 H +ATOM 3615 HD2 TYR A 449 21.024 55.351 46.183 0.00 0.00 0.063 H +ATOM 3616 HE1 TYR A 449 19.941 51.690 42.990 0.00 0.00 0.066 H +ATOM 3617 HE2 TYR A 449 20.995 53.012 46.952 0.00 0.00 0.066 H +ATOM 3618 HH TYR A 449 20.494 50.902 46.407 0.00 0.00 0.293 HD +ATOM 3619 N GLU A 450 19.389 57.738 46.213 0.00 0.00 -0.342 N +ATOM 3620 CA GLU A 450 19.118 57.847 47.650 0.00 0.00 0.108 C +ATOM 3621 C GLU A 450 17.644 58.162 47.912 0.00 0.00 0.243 C +ATOM 3622 O GLU A 450 17.019 57.535 48.758 0.00 0.00 -0.273 OA +ATOM 3623 CB GLU A 450 19.971 58.977 48.252 0.00 0.00 -0.013 C +ATOM 3624 CG GLU A 450 21.469 58.669 48.311 0.00 0.00 0.048 C +ATOM 3625 CD GLU A 450 21.760 57.623 49.388 0.00 0.00 0.303 C +ATOM 3626 OE1 GLU A 450 21.718 57.997 50.586 0.00 0.00 -0.252 OA +ATOM 3627 OE2 GLU A 450 21.951 56.457 48.997 0.00 0.00 -0.481 OA +ATOM 3628 H GLU A 450 20.161 58.271 45.849 0.00 0.00 0.164 HD +ATOM 3629 HA GLU A 450 19.353 56.903 48.148 0.00 0.00 0.063 H +ATOM 3630 HB2 GLU A 450 19.827 59.881 47.660 0.00 0.00 0.030 H +ATOM 3631 HB3 GLU A 450 19.619 59.191 49.262 0.00 0.00 0.030 H +ATOM 3632 HG2 GLU A 450 21.818 58.334 47.333 0.00 0.00 0.039 H +ATOM 3633 HG3 GLU A 450 22.002 59.591 48.551 0.00 0.00 0.039 H +ATOM 3634 N LEU A 451 17.060 59.106 47.167 0.00 0.00 -0.343 N +ATOM 3635 CA LEU A 451 15.640 59.442 47.276 0.00 0.00 0.108 C +ATOM 3636 C LEU A 451 14.734 58.266 46.889 0.00 0.00 0.243 C +ATOM 3637 O LEU A 451 13.788 57.969 47.616 0.00 0.00 -0.273 OA +ATOM 3638 CB LEU A 451 15.349 60.677 46.405 0.00 0.00 -0.021 C +ATOM 3639 CG LEU A 451 15.875 61.993 47.000 0.00 0.00 -0.045 C +ATOM 3640 CD1 LEU A 451 15.836 63.082 45.929 0.00 0.00 -0.063 C +ATOM 3641 CD2 LEU A 451 15.020 62.453 48.183 0.00 0.00 -0.063 C +ATOM 3642 H LEU A 451 17.624 59.601 46.484 0.00 0.00 0.164 HD +ATOM 3643 HA LEU A 451 15.412 59.670 48.317 0.00 0.00 0.063 H +ATOM 3644 HB2 LEU A 451 15.797 60.523 45.424 0.00 0.00 0.030 H +ATOM 3645 HB3 LEU A 451 14.277 60.778 46.257 0.00 0.00 0.030 H +ATOM 3646 HG LEU A 451 16.904 61.870 47.335 0.00 0.00 0.030 H +ATOM 3647 HD11 LEU A 451 16.214 64.015 46.346 0.00 0.00 0.023 H +ATOM 3648 HD12 LEU A 451 16.481 62.789 45.102 0.00 0.00 0.023 H +ATOM 3649 HD13 LEU A 451 14.817 63.227 45.572 0.00 0.00 0.023 H +ATOM 3650 HD21 LEU A 451 15.400 63.404 48.555 0.00 0.00 0.023 H +ATOM 3651 HD22 LEU A 451 13.982 62.578 47.874 0.00 0.00 0.023 H +ATOM 3652 HD23 LEU A 451 15.070 61.725 48.990 0.00 0.00 0.023 H +ATOM 3653 N LEU A 452 15.017 57.578 45.778 0.00 0.00 -0.343 N +ATOM 3654 CA LEU A 452 14.260 56.390 45.375 0.00 0.00 0.108 C +ATOM 3655 C LEU A 452 14.342 55.277 46.432 0.00 0.00 0.243 C +ATOM 3656 O LEU A 452 13.357 54.560 46.620 0.00 0.00 -0.273 OA +ATOM 3657 CB LEU A 452 14.766 55.869 44.017 0.00 0.00 -0.021 C +ATOM 3658 CG LEU A 452 14.545 56.798 42.815 0.00 0.00 -0.045 C +ATOM 3659 CD1 LEU A 452 15.231 56.201 41.586 0.00 0.00 -0.063 C +ATOM 3660 CD2 LEU A 452 13.067 57.015 42.514 0.00 0.00 -0.063 C +ATOM 3661 H LEU A 452 15.847 57.838 45.252 0.00 0.00 0.164 HD +ATOM 3662 HA LEU A 452 13.211 56.668 45.290 0.00 0.00 0.063 H +ATOM 3663 HB2 LEU A 452 15.834 55.670 44.106 0.00 0.00 0.030 H +ATOM 3664 HB3 LEU A 452 14.271 54.920 43.810 0.00 0.00 0.030 H +ATOM 3665 HG LEU A 452 14.973 57.773 43.003 0.00 0.00 0.030 H +ATOM 3666 HD11 LEU A 452 15.068 56.840 40.720 0.00 0.00 0.023 H +ATOM 3667 HD12 LEU A 452 16.303 56.135 41.770 0.00 0.00 0.023 H +ATOM 3668 HD13 LEU A 452 14.848 55.204 41.384 0.00 0.00 0.023 H +ATOM 3669 HD21 LEU A 452 12.989 57.569 41.587 0.00 0.00 0.023 H +ATOM 3670 HD22 LEU A 452 12.548 56.063 42.436 0.00 0.00 0.023 H +ATOM 3671 HD23 LEU A 452 12.627 57.611 43.309 0.00 0.00 0.023 H +ATOM 3672 N GLU A 453 15.486 55.147 47.106 0.00 0.00 -0.343 N +ATOM 3673 CA GLU A 453 15.693 54.211 48.213 0.00 0.00 0.108 C +ATOM 3674 C GLU A 453 14.939 54.643 49.480 0.00 0.00 0.243 C +ATOM 3675 O GLU A 453 14.371 53.805 50.168 0.00 0.00 -0.273 OA +ATOM 3676 CB GLU A 453 17.198 54.083 48.484 0.00 0.00 -0.013 C +ATOM 3677 CG GLU A 453 17.510 52.894 49.395 0.00 0.00 0.048 C +ATOM 3678 CD GLU A 453 18.992 52.863 49.759 0.00 0.00 0.303 C +ATOM 3679 OE1 GLU A 453 19.392 53.745 50.550 0.00 0.00 -0.252 OA +ATOM 3680 OE2 GLU A 453 19.690 51.939 49.266 0.00 0.00 -0.481 OA +ATOM 3681 H GLU A 453 16.275 55.728 46.831 0.00 0.00 0.164 HD +ATOM 3682 HA GLU A 453 15.311 53.231 47.924 0.00 0.00 0.063 H +ATOM 3683 HB2 GLU A 453 17.730 53.951 47.543 0.00 0.00 0.030 H +ATOM 3684 HB3 GLU A 453 17.556 55.000 48.948 0.00 0.00 0.030 H +ATOM 3685 HG2 GLU A 453 16.930 52.974 50.316 0.00 0.00 0.039 H +ATOM 3686 HG3 GLU A 453 17.216 51.971 48.892 0.00 0.00 0.039 H +ATOM 3687 N LYS A 454 14.846 55.953 49.759 0.00 0.00 -0.343 N +ATOM 3688 CA LYS A 454 13.950 56.535 50.783 0.00 0.00 0.108 C +ATOM 3689 C LYS A 454 12.463 56.492 50.385 0.00 0.00 0.243 C +ATOM 3690 O LYS A 454 11.669 57.261 50.921 0.00 0.00 -0.273 OA +ATOM 3691 CB LYS A 454 14.358 57.988 51.115 0.00 0.00 -0.023 C +ATOM 3692 CG LYS A 454 15.759 58.199 51.691 0.00 0.00 -0.045 C +ATOM 3693 CD LYS A 454 16.037 57.499 53.023 0.00 0.00 -0.004 C +ATOM 3694 CE LYS A 454 17.478 57.797 53.475 0.00 0.00 0.074 C +ATOM 3695 NZ LYS A 454 18.499 57.295 52.503 0.00 0.00 -0.358 N +ATOM 3696 H LYS A 454 15.372 56.584 49.161 0.00 0.00 0.164 HD +ATOM 3697 HA LYS A 454 14.013 55.920 51.680 0.00 0.00 0.063 H +ATOM 3698 HB2 LYS A 454 14.267 58.586 50.208 0.00 0.00 0.029 H +ATOM 3699 HB3 LYS A 454 13.658 58.400 51.843 0.00 0.00 0.029 H +ATOM 3700 HG2 LYS A 454 16.484 57.847 50.978 0.00 0.00 0.027 H +ATOM 3701 HG3 LYS A 454 15.915 59.270 51.819 0.00 0.00 0.027 H +ATOM 3702 HD2 LYS A 454 15.334 57.858 53.773 0.00 0.00 0.032 H +ATOM 3703 HD3 LYS A 454 15.907 56.422 52.910 0.00 0.00 0.032 H +ATOM 3704 HE2 LYS A 454 17.585 58.878 53.594 0.00 0.00 0.092 H +ATOM 3705 HE3 LYS A 454 17.639 57.330 54.450 0.00 0.00 0.092 H +ATOM 3706 HZ1 LYS A 454 19.454 57.535 52.746 0.00 0.00 0.344 HD +ATOM 3707 HZ2 LYS A 454 18.467 56.284 52.390 0.00 0.00 0.344 HD +ATOM 3708 HZ3 LYS A 454 18.344 57.661 51.569 0.00 0.00 0.344 HD +ATOM 3709 N ASP A 455 12.089 55.663 49.411 0.00 0.00 -0.342 N +ATOM 3710 CA ASP A 455 10.728 55.523 48.877 0.00 0.00 0.118 C +ATOM 3711 C ASP A 455 10.128 56.775 48.204 0.00 0.00 0.243 C +ATOM 3712 O ASP A 455 8.935 56.813 47.887 0.00 0.00 -0.273 OA +ATOM 3713 CB ASP A 455 9.804 54.896 49.932 0.00 0.00 0.075 C +ATOM 3714 CG ASP A 455 10.325 53.537 50.393 0.00 0.00 0.305 C +ATOM 3715 OD1 ASP A 455 10.455 52.668 49.498 0.00 0.00 -0.252 OA +ATOM 3716 OD2 ASP A 455 10.544 53.378 51.614 0.00 0.00 -0.481 OA +ATOM 3717 H ASP A 455 12.768 54.966 49.139 0.00 0.00 0.164 HD +ATOM 3718 HA ASP A 455 10.802 54.788 48.078 0.00 0.00 0.064 H +ATOM 3719 HB2 ASP A 455 9.696 55.568 50.783 0.00 0.00 0.041 H +ATOM 3720 HB3 ASP A 455 8.815 54.749 49.498 0.00 0.00 0.041 H +ATOM 3721 N TYR A 456 10.935 57.797 47.900 0.00 0.00 -0.342 N +ATOM 3722 CA TYR A 456 10.464 58.963 47.152 0.00 0.00 0.112 C +ATOM 3723 C TYR A 456 10.129 58.589 45.705 0.00 0.00 0.243 C +ATOM 3724 O TYR A 456 10.846 57.832 45.049 0.00 0.00 -0.273 OA +ATOM 3725 CB TYR A 456 11.482 60.105 47.185 0.00 0.00 0.002 C +ATOM 3726 CG TYR A 456 11.006 61.352 46.467 0.00 0.00 -0.045 A +ATOM 3727 CD1 TYR A 456 9.974 62.124 47.034 0.00 0.00 -0.055 A +ATOM 3728 CD2 TYR A 456 11.553 61.714 45.217 0.00 0.00 -0.055 A +ATOM 3729 CE1 TYR A 456 9.485 63.253 46.353 0.00 0.00 -0.020 A +ATOM 3730 CE2 TYR A 456 11.076 62.856 44.544 0.00 0.00 -0.020 A +ATOM 3731 CZ TYR A 456 10.034 63.623 45.109 0.00 0.00 0.115 A +ATOM 3732 OH TYR A 456 9.559 64.721 44.469 0.00 0.00 -0.508 OA +ATOM 3733 H TYR A 456 11.922 57.728 48.131 0.00 0.00 0.164 HD +ATOM 3734 HA TYR A 456 9.551 59.317 47.632 0.00 0.00 0.064 H +ATOM 3735 HB2 TYR A 456 11.717 60.353 48.221 0.00 0.00 0.034 H +ATOM 3736 HB3 TYR A 456 12.388 59.762 46.698 0.00 0.00 0.034 H +ATOM 3737 HD1 TYR A 456 9.553 61.849 47.992 0.00 0.00 0.063 H +ATOM 3738 HD2 TYR A 456 12.341 61.116 44.781 0.00 0.00 0.063 H +ATOM 3739 HE1 TYR A 456 8.687 63.849 46.771 0.00 0.00 0.066 H +ATOM 3740 HE2 TYR A 456 11.498 63.148 43.598 0.00 0.00 0.066 H +ATOM 3741 HH TYR A 456 10.179 65.103 43.848 0.00 0.00 0.293 HD +ATOM 3742 N ARG A 457 9.045 59.145 45.168 0.00 0.00 -0.343 N +ATOM 3743 CA ARG A 457 8.577 58.953 43.788 0.00 0.00 0.108 C +ATOM 3744 C ARG A 457 7.947 60.254 43.309 0.00 0.00 0.243 C +ATOM 3745 O ARG A 457 7.444 61.014 44.132 0.00 0.00 -0.273 OA +ATOM 3746 CB ARG A 457 7.548 57.809 43.724 0.00 0.00 -0.021 C +ATOM 3747 CG ARG A 457 8.059 56.411 44.110 0.00 0.00 -0.020 C +ATOM 3748 CD ARG A 457 9.135 55.877 43.155 0.00 0.00 0.064 C +ATOM 3749 NE ARG A 457 9.568 54.519 43.533 0.00 0.00 -0.278 N +ATOM 3750 CZ ARG A 457 10.413 54.187 44.493 0.00 0.00 0.338 C +ATOM 3751 NH1 ARG A 457 11.018 55.056 45.241 0.00 0.00 -0.291 N +ATOM 3752 NH2 ARG A 457 10.671 52.934 44.712 0.00 0.00 -0.291 N +ATOM 3753 H ARG A 457 8.541 59.820 45.731 0.00 0.00 0.164 HD +ATOM 3754 HA ARG A 457 9.424 58.736 43.139 0.00 0.00 0.063 H +ATOM 3755 HB2 ARG A 457 6.732 58.060 44.401 0.00 0.00 0.029 H +ATOM 3756 HB3 ARG A 457 7.139 57.761 42.714 0.00 0.00 0.029 H +ATOM 3757 HG2 ARG A 457 8.442 56.428 45.130 0.00 0.00 0.030 H +ATOM 3758 HG3 ARG A 457 7.212 55.724 44.088 0.00 0.00 0.030 H +ATOM 3759 HD2 ARG A 457 8.727 55.860 42.144 0.00 0.00 0.066 H +ATOM 3760 HD3 ARG A 457 9.997 56.544 43.148 0.00 0.00 0.066 H +ATOM 3761 HE ARG A 457 9.193 53.737 43.008 0.00 0.00 0.260 HD +ATOM 3762 HH11 ARG A 457 10.847 56.048 45.126 0.00 0.00 0.256 HD +ATOM 3763 HH12 ARG A 457 11.715 54.757 45.922 0.00 0.00 0.256 HD +ATOM 3764 HH21 ARG A 457 10.200 52.241 44.149 0.00 0.00 0.256 HD +ATOM 3765 HH22 ARG A 457 11.202 52.690 45.535 0.00 0.00 0.256 HD +ATOM 3766 N MET A 458 7.948 60.496 41.998 0.00 0.00 -0.342 N +ATOM 3767 CA MET A 458 7.290 61.681 41.441 0.00 0.00 0.109 C +ATOM 3768 C MET A 458 5.802 61.698 41.806 0.00 0.00 0.243 C +ATOM 3769 O MET A 458 5.159 60.646 41.845 0.00 0.00 -0.273 OA +ATOM 3770 CB MET A 458 7.480 61.770 39.920 0.00 0.00 -0.015 C +ATOM 3771 CG MET A 458 8.954 61.934 39.535 0.00 0.00 -0.005 C +ATOM 3772 SD MET A 458 9.252 62.344 37.797 0.00 0.00 -0.165 SA +ATOM 3773 CE MET A 458 8.981 60.738 37.005 0.00 0.00 -0.018 C +ATOM 3774 H MET A 458 8.304 59.801 41.365 0.00 0.00 0.164 HD +ATOM 3775 HA MET A 458 7.744 62.565 41.892 0.00 0.00 0.063 H +ATOM 3776 HB2 MET A 458 7.069 60.883 39.439 0.00 0.00 0.030 H +ATOM 3777 HB3 MET A 458 6.939 62.645 39.563 0.00 0.00 0.030 H +ATOM 3778 HG2 MET A 458 9.377 62.739 40.137 0.00 0.00 0.038 H +ATOM 3779 HG3 MET A 458 9.489 61.016 39.772 0.00 0.00 0.038 H +ATOM 3780 HE1 MET A 458 9.106 60.842 35.927 0.00 0.00 0.034 H +ATOM 3781 HE2 MET A 458 9.693 60.006 37.389 0.00 0.00 0.034 H +ATOM 3782 HE3 MET A 458 7.965 60.401 37.206 0.00 0.00 0.034 H +ATOM 3783 N GLU A 459 5.283 62.888 42.101 0.00 0.00 -0.343 N +ATOM 3784 CA GLU A 459 3.864 63.105 42.378 0.00 0.00 0.108 C +ATOM 3785 C GLU A 459 2.998 62.867 41.136 0.00 0.00 0.243 C +ATOM 3786 O GLU A 459 3.494 62.856 40.003 0.00 0.00 -0.273 OA +ATOM 3787 CB GLU A 459 3.650 64.516 42.947 0.00 0.00 -0.013 C +ATOM 3788 CG GLU A 459 3.848 65.627 41.906 0.00 0.00 0.048 C +ATOM 3789 CD GLU A 459 4.025 66.988 42.581 0.00 0.00 0.303 C +ATOM 3790 OE1 GLU A 459 3.094 67.398 43.309 0.00 0.00 -0.252 OA +ATOM 3791 OE2 GLU A 459 5.115 67.573 42.392 0.00 0.00 -0.481 OA +ATOM 3792 H GLU A 459 5.867 63.709 42.054 0.00 0.00 0.164 HD +ATOM 3793 HA GLU A 459 3.557 62.390 43.139 0.00 0.00 0.063 H +ATOM 3794 HB2 GLU A 459 2.641 64.584 43.351 0.00 0.00 0.030 H +ATOM 3795 HB3 GLU A 459 4.350 64.661 43.770 0.00 0.00 0.030 H +ATOM 3796 HG2 GLU A 459 4.733 65.404 41.305 0.00 0.00 0.039 H +ATOM 3797 HG3 GLU A 459 2.989 65.652 41.233 0.00 0.00 0.039 H +ATOM 3798 N ARG A 460 1.691 62.679 41.360 0.00 0.00 -0.343 N +ATOM 3799 CA ARG A 460 0.713 62.529 40.283 0.00 0.00 0.108 C +ATOM 3800 C ARG A 460 0.647 63.833 39.487 0.00 0.00 0.245 C +ATOM 3801 O ARG A 460 0.277 64.849 40.074 0.00 0.00 -0.272 OA +ATOM 3802 CB ARG A 460 -0.665 62.161 40.858 0.00 0.00 -0.021 C +ATOM 3803 CG ARG A 460 -1.678 61.897 39.735 0.00 0.00 -0.020 C +ATOM 3804 CD ARG A 460 -2.975 61.249 40.239 0.00 0.00 0.064 C +ATOM 3805 NE ARG A 460 -3.779 62.140 41.088 0.00 0.00 -0.278 N +ATOM 3806 CZ ARG A 460 -4.345 63.273 40.722 0.00 0.00 0.338 C +ATOM 3807 NH1 ARG A 460 -4.463 63.641 39.478 0.00 0.00 -0.291 N +ATOM 3808 NH2 ARG A 460 -4.827 64.073 41.629 0.00 0.00 -0.291 N +ATOM 3809 H ARG A 460 1.340 62.808 42.296 0.00 0.00 0.164 HD +ATOM 3810 HA ARG A 460 1.038 61.723 39.633 0.00 0.00 0.063 H +ATOM 3811 HB2 ARG A 460 -0.568 61.268 41.468 0.00 0.00 0.029 H +ATOM 3812 HB3 ARG A 460 -1.033 62.966 41.496 0.00 0.00 0.029 H +ATOM 3813 HG2 ARG A 460 -1.910 62.830 39.227 0.00 0.00 0.030 H +ATOM 3814 HG3 ARG A 460 -1.223 61.234 39.004 0.00 0.00 0.030 H +ATOM 3815 HD2 ARG A 460 -3.571 60.919 39.389 0.00 0.00 0.066 H +ATOM 3816 HD3 ARG A 460 -2.722 60.355 40.809 0.00 0.00 0.066 H +ATOM 3817 HE ARG A 460 -4.226 61.662 41.873 0.00 0.00 0.260 HD +ATOM 3818 HH11 ARG A 460 -4.255 62.916 38.794 0.00 0.00 0.256 HD +ATOM 3819 HH12 ARG A 460 -5.234 64.229 39.233 0.00 0.00 0.256 HD +ATOM 3820 HH21 ARG A 460 -4.849 63.727 42.570 0.00 0.00 0.256 HD +ATOM 3821 HH22 ARG A 460 -5.206 64.950 41.350 0.00 0.00 0.256 HD +ATOM 3822 N PRO A 461 0.963 63.827 38.179 0.00 0.00 -0.329 N +ATOM 3823 CA PRO A 461 0.831 65.021 37.359 0.00 0.00 0.111 C +ATOM 3824 C PRO A 461 -0.590 65.573 37.407 0.00 0.00 0.243 C +ATOM 3825 O PRO A 461 -1.565 64.824 37.480 0.00 0.00 -0.273 OA +ATOM 3826 CB PRO A 461 1.226 64.617 35.938 0.00 0.00 -0.022 C +ATOM 3827 CG PRO A 461 2.169 63.446 36.182 0.00 0.00 -0.033 C +ATOM 3828 CD PRO A 461 1.543 62.751 37.389 0.00 0.00 0.021 C +ATOM 3829 HA PRO A 461 1.531 65.773 37.727 0.00 0.00 0.063 H +ATOM 3830 HB2 PRO A 461 1.713 65.436 35.415 0.00 0.00 0.029 H +ATOM 3831 HB3 PRO A 461 0.356 64.285 35.375 0.00 0.00 0.029 H +ATOM 3832 HG2 PRO A 461 3.144 63.847 36.444 0.00 0.00 0.029 H +ATOM 3833 HG3 PRO A 461 2.244 62.784 35.323 0.00 0.00 0.029 H +ATOM 3834 HD2 PRO A 461 2.308 62.202 37.935 0.00 0.00 0.049 H +ATOM 3835 HD3 PRO A 461 0.755 62.073 37.062 0.00 0.00 0.049 H +ATOM 3836 N GLU A 462 -0.710 66.891 37.345 0.00 0.00 -0.342 N +ATOM 3837 CA GLU A 462 -2.003 67.560 37.326 0.00 0.00 0.108 C +ATOM 3838 C GLU A 462 -2.851 67.082 36.138 0.00 0.00 0.243 C +ATOM 3839 O GLU A 462 -2.404 67.118 34.992 0.00 0.00 -0.273 OA +ATOM 3840 CB GLU A 462 -1.739 69.060 37.266 0.00 0.00 -0.013 C +ATOM 3841 CG GLU A 462 -3.023 69.881 37.325 0.00 0.00 0.048 C +ATOM 3842 CD GLU A 462 -2.634 71.354 37.245 0.00 0.00 0.303 C +ATOM 3843 OE1 GLU A 462 -2.168 71.771 36.160 0.00 0.00 -0.252 OA +ATOM 3844 OE2 GLU A 462 -2.795 72.046 38.271 0.00 0.00 -0.481 OA +ATOM 3845 H GLU A 462 0.121 67.460 37.296 0.00 0.00 0.164 HD +ATOM 3846 HA GLU A 462 -2.529 67.332 38.255 0.00 0.00 0.063 H +ATOM 3847 HB2 GLU A 462 -1.106 69.339 38.112 0.00 0.00 0.030 H +ATOM 3848 HB3 GLU A 462 -1.202 69.287 36.342 0.00 0.00 0.030 H +ATOM 3849 HG2 GLU A 462 -3.670 69.618 36.487 0.00 0.00 0.039 H +ATOM 3850 HG3 GLU A 462 -3.552 69.664 38.257 0.00 0.00 0.039 H +ATOM 3851 N GLY A 463 -4.075 66.621 36.412 0.00 0.00 -0.345 N +ATOM 3852 CA GLY A 463 -4.945 66.045 35.385 0.00 0.00 0.097 C +ATOM 3853 C GLY A 463 -4.635 64.601 34.985 0.00 0.00 0.240 C +ATOM 3854 O GLY A 463 -5.341 64.047 34.148 0.00 0.00 -0.273 OA +ATOM 3855 H GLY A 463 -4.404 66.632 37.363 0.00 0.00 0.164 HD +ATOM 3856 HA2 GLY A 463 -5.986 66.099 35.705 0.00 0.00 0.059 H +ATOM 3857 HA3 GLY A 463 -4.818 66.634 34.484 0.00 0.00 0.059 H +ATOM 3858 N CYS A 464 -3.601 63.975 35.555 0.00 0.00 -0.342 N +ATOM 3859 CA CYS A 464 -3.335 62.557 35.336 0.00 0.00 0.117 C +ATOM 3860 C CYS A 464 -4.384 61.713 36.081 0.00 0.00 0.246 C +ATOM 3861 O CYS A 464 -4.448 61.832 37.312 0.00 0.00 -0.272 OA +ATOM 3862 CB CYS A 464 -1.920 62.226 35.813 0.00 0.00 0.020 C +ATOM 3863 SG CYS A 464 -1.531 60.476 35.530 0.00 0.00 -0.177 SA +ATOM 3864 H CYS A 464 -3.020 64.477 36.216 0.00 0.00 0.164 HD +ATOM 3865 HA CYS A 464 -3.380 62.369 34.266 0.00 0.00 0.064 H +ATOM 3866 HB2 CYS A 464 -1.213 62.848 35.272 0.00 0.00 0.040 H +ATOM 3867 HB3 CYS A 464 -1.849 62.439 36.878 0.00 0.00 0.040 H +ATOM 3868 HG CYS A 464 -0.433 60.423 36.287 0.00 0.00 0.102 HD +ATOM 3869 N PRO A 465 -5.181 60.875 35.390 0.00 0.00 -0.329 N +ATOM 3870 CA PRO A 465 -6.171 60.018 36.034 0.00 0.00 0.111 C +ATOM 3871 C PRO A 465 -5.536 59.090 37.069 0.00 0.00 0.243 C +ATOM 3872 O PRO A 465 -4.449 58.546 36.853 0.00 0.00 -0.273 OA +ATOM 3873 CB PRO A 465 -6.838 59.216 34.913 0.00 0.00 -0.022 C +ATOM 3874 CG PRO A 465 -5.870 59.317 33.741 0.00 0.00 -0.033 C +ATOM 3875 CD PRO A 465 -5.194 60.663 33.949 0.00 0.00 0.021 C +ATOM 3876 HA PRO A 465 -6.921 60.640 36.528 0.00 0.00 0.063 H +ATOM 3877 HB2 PRO A 465 -7.770 59.694 34.640 0.00 0.00 0.029 H +ATOM 3878 HB3 PRO A 465 -7.020 58.177 35.194 0.00 0.00 0.029 H +ATOM 3879 HG2 PRO A 465 -6.385 59.265 32.781 0.00 0.00 0.029 H +ATOM 3880 HG3 PRO A 465 -5.129 58.534 33.827 0.00 0.00 0.029 H +ATOM 3881 HD2 PRO A 465 -5.778 61.451 33.472 0.00 0.00 0.049 H +ATOM 3882 HD3 PRO A 465 -4.190 60.626 33.529 0.00 0.00 0.049 H +ATOM 3883 N GLU A 466 -6.252 58.861 38.170 0.00 0.00 -0.342 N +ATOM 3884 CA GLU A 466 -5.755 58.071 39.302 0.00 0.00 0.108 C +ATOM 3885 C GLU A 466 -5.287 56.671 38.861 0.00 0.00 0.243 C +ATOM 3886 O GLU A 466 -4.162 56.277 39.155 0.00 0.00 -0.273 OA +ATOM 3887 CB GLU A 466 -6.846 58.019 40.389 0.00 0.00 -0.013 C +ATOM 3888 CG GLU A 466 -6.273 58.010 41.813 0.00 0.00 0.048 C +ATOM 3889 CD GLU A 466 -5.443 59.271 42.135 0.00 0.00 0.303 C +ATOM 3890 OE1 GLU A 466 -5.963 60.408 42.060 0.00 0.00 -0.252 OA +ATOM 3891 OE2 GLU A 466 -4.236 59.132 42.438 0.00 0.00 -0.481 OA +ATOM 3892 H GLU A 466 -7.099 59.396 38.311 0.00 0.00 0.164 HD +ATOM 3893 HA GLU A 466 -4.882 58.587 39.700 0.00 0.00 0.063 H +ATOM 3894 HB2 GLU A 466 -7.490 58.895 40.301 0.00 0.00 0.030 H +ATOM 3895 HB3 GLU A 466 -7.470 57.138 40.239 0.00 0.00 0.030 H +ATOM 3896 HG2 GLU A 466 -7.104 57.940 42.519 0.00 0.00 0.039 H +ATOM 3897 HG3 GLU A 466 -5.657 57.118 41.936 0.00 0.00 0.039 H +ATOM 3898 N LYS A 467 -6.062 56.002 37.994 0.00 0.00 -0.343 N +ATOM 3899 CA LYS A 467 -5.710 54.714 37.367 0.00 0.00 0.108 C +ATOM 3900 C LYS A 467 -4.352 54.700 36.652 0.00 0.00 0.243 C +ATOM 3901 O LYS A 467 -3.599 53.735 36.767 0.00 0.00 -0.273 OA +ATOM 3902 CB LYS A 467 -6.800 54.348 36.345 0.00 0.00 -0.023 C +ATOM 3903 CG LYS A 467 -8.047 53.696 36.945 0.00 0.00 -0.045 C +ATOM 3904 CD LYS A 467 -7.736 52.249 37.340 0.00 0.00 -0.004 C +ATOM 3905 CE LYS A 467 -9.003 51.525 37.780 0.00 0.00 0.074 C +ATOM 3906 NZ LYS A 467 -8.655 50.149 38.193 0.00 0.00 -0.358 N +ATOM 3907 H LYS A 467 -6.972 56.393 37.802 0.00 0.00 0.164 HD +ATOM 3908 HA LYS A 467 -5.645 53.950 38.143 0.00 0.00 0.063 H +ATOM 3909 HB2 LYS A 467 -7.094 55.239 35.786 0.00 0.00 0.029 H +ATOM 3910 HB3 LYS A 467 -6.378 53.641 35.636 0.00 0.00 0.029 H +ATOM 3911 HG2 LYS A 467 -8.389 54.261 37.813 0.00 0.00 0.027 H +ATOM 3912 HG3 LYS A 467 -8.835 53.694 36.191 0.00 0.00 0.027 H +ATOM 3913 HD2 LYS A 467 -7.302 51.725 36.487 0.00 0.00 0.032 H +ATOM 3914 HD3 LYS A 467 -7.019 52.247 38.162 0.00 0.00 0.032 H +ATOM 3915 HE2 LYS A 467 -9.440 52.077 38.619 0.00 0.00 0.092 H +ATOM 3916 HE3 LYS A 467 -9.720 51.518 36.951 0.00 0.00 0.092 H +ATOM 3917 HZ1 LYS A 467 -9.472 49.666 38.536 0.00 0.00 0.344 HD +ATOM 3918 HZ2 LYS A 467 -8.266 49.647 37.406 0.00 0.00 0.344 HD +ATOM 3919 HZ3 LYS A 467 -7.949 50.205 38.924 0.00 0.00 0.344 HD +ATOM 3920 N VAL A 468 -4.017 55.753 35.905 0.00 0.00 -0.342 N +ATOM 3921 CA VAL A 468 -2.725 55.838 35.199 0.00 0.00 0.110 C +ATOM 3922 C VAL A 468 -1.589 56.093 36.188 0.00 0.00 0.243 C +ATOM 3923 O VAL A 468 -0.484 55.571 36.018 0.00 0.00 -0.273 OA +ATOM 3924 CB VAL A 468 -2.770 56.905 34.088 0.00 0.00 -0.018 C +ATOM 3925 CG1 VAL A 468 -1.406 57.146 33.429 0.00 0.00 -0.060 C +ATOM 3926 CG2 VAL A 468 -3.734 56.459 32.979 0.00 0.00 -0.060 C +ATOM 3927 H VAL A 468 -4.617 56.565 35.930 0.00 0.00 0.164 HD +ATOM 3928 HA VAL A 468 -2.517 54.877 34.728 0.00 0.00 0.063 H +ATOM 3929 HB VAL A 468 -3.111 57.847 34.513 0.00 0.00 0.032 H +ATOM 3930 HG11 VAL A 468 -1.517 57.846 32.601 0.00 0.00 0.023 H +ATOM 3931 HG12 VAL A 468 -0.713 57.582 34.147 0.00 0.00 0.023 H +ATOM 3932 HG13 VAL A 468 -1.001 56.205 33.056 0.00 0.00 0.023 H +ATOM 3933 HG21 VAL A 468 -3.792 57.225 32.206 0.00 0.00 0.023 H +ATOM 3934 HG22 VAL A 468 -3.389 55.526 32.535 0.00 0.00 0.023 H +ATOM 3935 HG23 VAL A 468 -4.734 56.296 33.382 0.00 0.00 0.023 H +ATOM 3936 N TYR A 469 -1.848 56.853 37.254 0.00 0.00 -0.342 N +ATOM 3937 CA TYR A 469 -0.867 57.070 38.312 0.00 0.00 0.112 C +ATOM 3938 C TYR A 469 -0.611 55.822 39.173 0.00 0.00 0.243 C +ATOM 3939 O TYR A 469 0.543 55.538 39.510 0.00 0.00 -0.273 OA +ATOM 3940 CB TYR A 469 -1.286 58.260 39.164 0.00 0.00 0.002 C +ATOM 3941 CG TYR A 469 -0.233 58.629 40.189 0.00 0.00 -0.045 A +ATOM 3942 CD1 TYR A 469 1.054 59.031 39.771 0.00 0.00 -0.055 A +ATOM 3943 CD2 TYR A 469 -0.540 58.553 41.559 0.00 0.00 -0.055 A +ATOM 3944 CE1 TYR A 469 2.026 59.389 40.724 0.00 0.00 -0.020 A +ATOM 3945 CE2 TYR A 469 0.425 58.916 42.513 0.00 0.00 -0.020 A +ATOM 3946 CZ TYR A 469 1.698 59.349 42.094 0.00 0.00 0.115 A +ATOM 3947 OH TYR A 469 2.573 59.787 43.034 0.00 0.00 -0.508 OA +ATOM 3948 H TYR A 469 -2.782 57.239 37.368 0.00 0.00 0.164 HD +ATOM 3949 HA TYR A 469 0.072 57.332 37.837 0.00 0.00 0.064 H +ATOM 3950 HB2 TYR A 469 -1.455 59.107 38.503 0.00 0.00 0.034 H +ATOM 3951 HB3 TYR A 469 -2.227 58.034 39.666 0.00 0.00 0.034 H +ATOM 3952 HD1 TYR A 469 1.294 59.080 38.718 0.00 0.00 0.063 H +ATOM 3953 HD2 TYR A 469 -1.535 58.249 41.875 0.00 0.00 0.063 H +ATOM 3954 HE1 TYR A 469 3.002 59.737 40.415 0.00 0.00 0.066 H +ATOM 3955 HE2 TYR A 469 0.166 58.884 43.560 0.00 0.00 0.066 H +ATOM 3956 HH TYR A 469 2.072 60.199 43.741 0.00 0.00 0.293 HD +ATOM 3957 N GLU A 470 -1.650 55.028 39.456 0.00 0.00 -0.342 N +ATOM 3958 CA GLU A 470 -1.531 53.695 40.064 0.00 0.00 0.108 C +ATOM 3959 C GLU A 470 -0.554 52.830 39.252 0.00 0.00 0.243 C +ATOM 3960 O GLU A 470 0.377 52.232 39.804 0.00 0.00 -0.273 OA +ATOM 3961 CB GLU A 470 -2.900 52.985 40.114 0.00 0.00 -0.013 C +ATOM 3962 CG GLU A 470 -3.953 53.580 41.061 0.00 0.00 0.048 C +ATOM 3963 CD GLU A 470 -5.376 53.058 40.771 0.00 0.00 0.303 C +ATOM 3964 OE1 GLU A 470 -6.350 53.779 41.076 0.00 0.00 -0.252 OA +ATOM 3965 OE2 GLU A 470 -5.517 51.922 40.254 0.00 0.00 -0.481 OA +ATOM 3966 H GLU A 470 -2.586 55.361 39.229 0.00 0.00 0.164 HD +ATOM 3967 HA GLU A 470 -1.141 53.782 41.076 0.00 0.00 0.063 H +ATOM 3968 HB2 GLU A 470 -3.311 52.969 39.111 0.00 0.00 0.030 H +ATOM 3969 HB3 GLU A 470 -2.737 51.948 40.408 0.00 0.00 0.030 H +ATOM 3970 HG2 GLU A 470 -3.672 53.324 42.083 0.00 0.00 0.039 H +ATOM 3971 HG3 GLU A 470 -3.938 54.662 40.996 0.00 0.00 0.039 H +ATOM 3972 N LEU A 471 -0.708 52.838 37.923 0.00 0.00 -0.343 N +ATOM 3973 CA LEU A 471 0.159 52.119 36.991 0.00 0.00 0.108 C +ATOM 3974 C LEU A 471 1.607 52.636 37.034 0.00 0.00 0.243 C +ATOM 3975 O LEU A 471 2.550 51.846 37.080 0.00 0.00 -0.273 OA +ATOM 3976 CB LEU A 471 -0.461 52.230 35.581 0.00 0.00 -0.021 C +ATOM 3977 CG LEU A 471 -0.463 50.910 34.794 0.00 0.00 -0.045 C +ATOM 3978 CD1 LEU A 471 -1.313 49.826 35.459 0.00 0.00 -0.063 C +ATOM 3979 CD2 LEU A 471 -1.054 51.166 33.415 0.00 0.00 -0.063 C +ATOM 3980 H LEU A 471 -1.515 53.326 37.546 0.00 0.00 0.164 HD +ATOM 3981 HA LEU A 471 0.189 51.079 37.311 0.00 0.00 0.063 H +ATOM 3982 HB2 LEU A 471 -1.497 52.562 35.659 0.00 0.00 0.030 H +ATOM 3983 HB3 LEU A 471 0.076 52.991 35.012 0.00 0.00 0.030 H +ATOM 3984 HG LEU A 471 0.561 50.553 34.682 0.00 0.00 0.030 H +ATOM 3985 HD11 LEU A 471 -1.386 48.961 34.800 0.00 0.00 0.023 H +ATOM 3986 HD12 LEU A 471 -0.863 49.499 36.394 0.00 0.00 0.023 H +ATOM 3987 HD13 LEU A 471 -2.316 50.204 35.659 0.00 0.00 0.023 H +ATOM 3988 HD21 LEU A 471 -0.975 50.270 32.800 0.00 0.00 0.023 H +ATOM 3989 HD22 LEU A 471 -2.101 51.438 33.505 0.00 0.00 0.023 H +ATOM 3990 HD23 LEU A 471 -0.511 51.978 32.942 0.00 0.00 0.023 H +ATOM 3991 N MET A 472 1.795 53.957 37.107 0.00 0.00 -0.342 N +ATOM 3992 CA MET A 472 3.105 54.602 37.280 0.00 0.00 0.109 C +ATOM 3993 C MET A 472 3.835 54.081 38.529 0.00 0.00 0.243 C +ATOM 3994 O MET A 472 5.006 53.702 38.462 0.00 0.00 -0.273 OA +ATOM 3995 CB MET A 472 2.901 56.127 37.380 0.00 0.00 -0.015 C +ATOM 3996 CG MET A 472 3.626 56.909 36.291 0.00 0.00 -0.005 C +ATOM 3997 SD MET A 472 3.380 58.701 36.435 0.00 0.00 -0.165 SA +ATOM 3998 CE MET A 472 1.826 58.911 35.527 0.00 0.00 -0.018 C +ATOM 3999 H MET A 472 0.968 54.543 37.039 0.00 0.00 0.164 HD +ATOM 4000 HA MET A 472 3.725 54.372 36.413 0.00 0.00 0.063 H +ATOM 4001 HB2 MET A 472 1.845 56.360 37.294 0.00 0.00 0.030 H +ATOM 4002 HB3 MET A 472 3.240 56.492 38.350 0.00 0.00 0.030 H +ATOM 4003 HG2 MET A 472 4.692 56.699 36.372 0.00 0.00 0.038 H +ATOM 4004 HG3 MET A 472 3.279 56.574 35.315 0.00 0.00 0.038 H +ATOM 4005 HE1 MET A 472 1.538 59.962 35.538 0.00 0.00 0.034 H +ATOM 4006 HE2 MET A 472 1.960 58.595 34.492 0.00 0.00 0.034 H +ATOM 4007 HE3 MET A 472 1.041 58.309 35.985 0.00 0.00 0.034 H +ATOM 4008 N ARG A 473 3.144 54.016 39.676 0.00 0.00 -0.343 N +ATOM 4009 CA ARG A 473 3.720 53.521 40.939 0.00 0.00 0.108 C +ATOM 4010 C ARG A 473 4.015 52.022 40.926 0.00 0.00 0.243 C +ATOM 4011 O ARG A 473 4.986 51.605 41.561 0.00 0.00 -0.273 OA +ATOM 4012 CB ARG A 473 2.788 53.873 42.111 0.00 0.00 -0.021 C +ATOM 4013 CG ARG A 473 2.711 55.375 42.431 0.00 0.00 -0.020 C +ATOM 4014 CD ARG A 473 4.107 55.976 42.644 0.00 0.00 0.064 C +ATOM 4015 NE ARG A 473 4.072 57.244 43.391 0.00 0.00 -0.278 N +ATOM 4016 CZ ARG A 473 4.030 57.387 44.701 0.00 0.00 0.338 C +ATOM 4017 NH1 ARG A 473 3.903 56.373 45.514 0.00 0.00 -0.291 N +ATOM 4018 NH2 ARG A 473 4.137 58.576 45.218 0.00 0.00 -0.291 N +ATOM 4019 H ARG A 473 2.169 54.314 39.653 0.00 0.00 0.164 HD +ATOM 4020 HA ARG A 473 4.694 53.985 41.077 0.00 0.00 0.063 H +ATOM 4021 HB2 ARG A 473 1.782 53.507 41.897 0.00 0.00 0.029 H +ATOM 4022 HB3 ARG A 473 3.144 53.356 43.004 0.00 0.00 0.029 H +ATOM 4023 HG2 ARG A 473 2.213 55.905 41.619 0.00 0.00 0.030 H +ATOM 4024 HG3 ARG A 473 2.113 55.498 43.334 0.00 0.00 0.030 H +ATOM 4025 HD2 ARG A 473 4.745 55.260 43.165 0.00 0.00 0.066 H +ATOM 4026 HD3 ARG A 473 4.532 56.165 41.659 0.00 0.00 0.066 H +ATOM 4027 HE ARG A 473 4.015 58.100 42.847 0.00 0.00 0.260 HD +ATOM 4028 HH11 ARG A 473 3.779 55.457 45.125 0.00 0.00 0.256 HD +ATOM 4029 HH12 ARG A 473 3.906 56.510 46.508 0.00 0.00 0.256 HD +ATOM 4030 HH21 ARG A 473 4.238 59.360 44.586 0.00 0.00 0.256 HD +ATOM 4031 HH22 ARG A 473 4.163 58.712 46.211 0.00 0.00 0.256 HD +ATOM 4032 N ALA A 474 3.232 51.222 40.205 0.00 0.00 -0.343 N +ATOM 4033 CA ALA A 474 3.515 49.801 40.002 0.00 0.00 0.105 C +ATOM 4034 C ALA A 474 4.791 49.594 39.159 0.00 0.00 0.242 C +ATOM 4035 O ALA A 474 5.627 48.751 39.482 0.00 0.00 -0.273 OA +ATOM 4036 CB ALA A 474 2.279 49.155 39.369 0.00 0.00 -0.036 C +ATOM 4037 H ALA A 474 2.406 51.616 39.762 0.00 0.00 0.164 HD +ATOM 4038 HA ALA A 474 3.681 49.330 40.973 0.00 0.00 0.063 H +ATOM 4039 HB1 ALA A 474 2.394 48.073 39.351 0.00 0.00 0.026 H +ATOM 4040 HB2 ALA A 474 1.392 49.397 39.958 0.00 0.00 0.026 H +ATOM 4041 HB3 ALA A 474 2.136 49.520 38.351 0.00 0.00 0.026 H +ATOM 4042 N CYS A 475 5.013 50.422 38.135 0.00 0.00 -0.342 N +ATOM 4043 CA CYS A 475 6.264 50.426 37.373 0.00 0.00 0.117 C +ATOM 4044 C CYS A 475 7.485 50.824 38.224 0.00 0.00 0.244 C +ATOM 4045 O CYS A 475 8.601 50.388 37.943 0.00 0.00 -0.273 OA +ATOM 4046 CB CYS A 475 6.111 51.379 36.184 0.00 0.00 0.020 C +ATOM 4047 SG CYS A 475 4.882 50.741 35.012 0.00 0.00 -0.177 SA +ATOM 4048 H CYS A 475 4.266 51.045 37.838 0.00 0.00 0.164 HD +ATOM 4049 HA CYS A 475 6.446 49.419 36.999 0.00 0.00 0.064 H +ATOM 4050 HB2 CYS A 475 5.797 52.358 36.541 0.00 0.00 0.040 H +ATOM 4051 HB3 CYS A 475 7.069 51.487 35.679 0.00 0.00 0.040 H +ATOM 4052 HG CYS A 475 4.720 51.864 34.304 0.00 0.00 0.102 HD +ATOM 4053 N TRP A 476 7.289 51.633 39.270 0.00 0.00 -0.342 N +ATOM 4054 CA TRP A 476 8.354 52.125 40.152 0.00 0.00 0.112 C +ATOM 4055 C TRP A 476 8.526 51.357 41.474 0.00 0.00 0.243 C +ATOM 4056 O TRP A 476 9.071 51.903 42.445 0.00 0.00 -0.273 OA +ATOM 4057 CB TRP A 476 8.193 53.626 40.382 0.00 0.00 0.004 C +ATOM 4058 CG TRP A 476 8.158 54.502 39.176 0.00 0.00 -0.020 A +ATOM 4059 CD1 TRP A 476 8.797 54.296 37.999 0.00 0.00 0.005 A +ATOM 4060 CD2 TRP A 476 7.496 55.790 39.051 0.00 0.00 0.003 A +ATOM 4061 NE1 TRP A 476 8.557 55.359 37.153 0.00 0.00 -0.361 N +ATOM 4062 CE2 TRP A 476 7.748 56.307 37.748 0.00 0.00 0.046 A +ATOM 4063 CE3 TRP A 476 6.710 56.571 39.924 0.00 0.00 -0.053 A +ATOM 4064 CZ2 TRP A 476 7.222 57.534 37.328 0.00 0.00 -0.038 A +ATOM 4065 CZ3 TRP A 476 6.167 57.801 39.507 0.00 0.00 -0.062 A +ATOM 4066 CH2 TRP A 476 6.418 58.277 38.209 0.00 0.00 -0.060 A +ATOM 4067 H TRP A 476 6.360 52.017 39.390 0.00 0.00 0.164 HD +ATOM 4068 HA TRP A 476 9.293 51.999 39.624 0.00 0.00 0.064 H +ATOM 4069 HB2 TRP A 476 7.287 53.796 40.966 0.00 0.00 0.034 H +ATOM 4070 HB3 TRP A 476 9.048 53.964 40.961 0.00 0.00 0.034 H +ATOM 4071 HD1 TRP A 476 9.415 53.438 37.762 0.00 0.00 0.082 H +ATOM 4072 HE1 TRP A 476 8.955 55.424 36.224 0.00 0.00 0.166 HD +ATOM 4073 HE3 TRP A 476 6.519 56.201 40.914 0.00 0.00 0.063 H +ATOM 4074 HZ2 TRP A 476 7.405 57.901 36.332 0.00 0.00 0.064 H +ATOM 4075 HZ3 TRP A 476 5.545 58.383 40.174 0.00 0.00 0.062 H +ATOM 4076 HH2 TRP A 476 5.982 59.211 37.882 0.00 0.00 0.062 H +ATOM 4077 N GLN A 477 8.091 50.095 41.546 0.00 0.00 -0.342 N +ATOM 4078 CA GLN A 477 8.447 49.219 42.669 0.00 0.00 0.108 C +ATOM 4079 C GLN A 477 9.970 49.071 42.751 0.00 0.00 0.243 C +ATOM 4080 O GLN A 477 10.640 48.888 41.729 0.00 0.00 -0.273 OA +ATOM 4081 CB GLN A 477 7.774 47.842 42.544 0.00 0.00 -0.015 C +ATOM 4082 CG GLN A 477 6.248 47.912 42.671 0.00 0.00 0.029 C +ATOM 4083 CD GLN A 477 5.797 48.416 44.032 0.00 0.00 0.217 C +ATOM 4084 OE1 GLN A 477 6.169 47.905 45.072 0.00 0.00 -0.275 OA +ATOM 4085 NE2 GLN A 477 5.030 49.483 44.087 0.00 0.00 -0.370 N +ATOM 4086 H GLN A 477 7.592 49.702 40.758 0.00 0.00 0.164 HD +ATOM 4087 HA GLN A 477 8.107 49.683 43.595 0.00 0.00 0.063 H +ATOM 4088 HB2 GLN A 477 8.028 47.396 41.585 0.00 0.00 0.030 H +ATOM 4089 HB3 GLN A 477 8.159 47.187 43.327 0.00 0.00 0.030 H +ATOM 4090 HG2 GLN A 477 5.844 48.563 41.904 0.00 0.00 0.037 H +ATOM 4091 HG3 GLN A 477 5.831 46.918 42.524 0.00 0.00 0.037 H +ATOM 4092 HE21 GLN A 477 4.773 49.969 43.242 0.00 0.00 0.159 HD +ATOM 4093 HE22 GLN A 477 4.728 49.753 45.004 0.00 0.00 0.159 HD +ATOM 4094 N TRP A 478 10.533 49.179 43.959 0.00 0.00 -0.342 N +ATOM 4095 CA TRP A 478 11.984 49.085 44.154 0.00 0.00 0.112 C +ATOM 4096 C TRP A 478 12.519 47.750 43.634 0.00 0.00 0.243 C +ATOM 4097 O TRP A 478 13.432 47.709 42.811 0.00 0.00 -0.273 OA +ATOM 4098 CB TRP A 478 12.330 49.255 45.636 0.00 0.00 0.004 C +ATOM 4099 CG TRP A 478 13.798 49.208 45.906 0.00 0.00 -0.020 A +ATOM 4100 CD1 TRP A 478 14.495 48.143 46.368 0.00 0.00 0.005 A +ATOM 4101 CD2 TRP A 478 14.777 50.270 45.705 0.00 0.00 0.003 A +ATOM 4102 NE1 TRP A 478 15.830 48.478 46.479 0.00 0.00 -0.361 N +ATOM 4103 CE2 TRP A 478 16.059 49.779 46.092 0.00 0.00 0.046 A +ATOM 4104 CE3 TRP A 478 14.703 51.609 45.264 0.00 0.00 -0.053 A +ATOM 4105 CZ2 TRP A 478 17.205 50.577 46.068 0.00 0.00 -0.038 A +ATOM 4106 CZ3 TRP A 478 15.857 52.412 45.219 0.00 0.00 -0.062 A +ATOM 4107 CH2 TRP A 478 17.097 51.907 45.635 0.00 0.00 -0.060 A +ATOM 4108 H TRP A 478 9.940 49.299 44.768 0.00 0.00 0.164 HD +ATOM 4109 HA TRP A 478 12.482 49.876 43.590 0.00 0.00 0.064 H +ATOM 4110 HB2 TRP A 478 11.955 50.220 45.978 0.00 0.00 0.034 H +ATOM 4111 HB3 TRP A 478 11.838 48.479 46.225 0.00 0.00 0.034 H +ATOM 4112 HD1 TRP A 478 14.061 47.187 46.635 0.00 0.00 0.082 H +ATOM 4113 HE1 TRP A 478 16.533 47.874 46.880 0.00 0.00 0.166 HD +ATOM 4114 HE3 TRP A 478 13.750 52.029 44.992 0.00 0.00 0.063 H +ATOM 4115 HZ2 TRP A 478 18.149 50.191 46.420 0.00 0.00 0.064 H +ATOM 4116 HZ3 TRP A 478 15.797 53.439 44.900 0.00 0.00 0.062 H +ATOM 4117 HH2 TRP A 478 17.961 52.556 45.647 0.00 0.00 0.062 H +ATOM 4118 N ASN A 479 11.878 46.660 44.049 0.00 0.00 -0.342 N +ATOM 4119 CA ASN A 479 12.191 45.325 43.582 0.00 0.00 0.117 C +ATOM 4120 C ASN A 479 11.590 45.076 42.179 0.00 0.00 0.246 C +ATOM 4121 O ASN A 479 10.374 45.181 42.002 0.00 0.00 -0.272 OA +ATOM 4122 CB ASN A 479 11.676 44.350 44.640 0.00 0.00 0.056 C +ATOM 4123 CG ASN A 479 11.937 42.902 44.286 0.00 0.00 0.220 C +ATOM 4124 OD1 ASN A 479 12.848 42.574 43.537 0.00 0.00 -0.275 OA +ATOM 4125 ND2 ASN A 479 11.122 42.014 44.784 0.00 0.00 -0.370 N +ATOM 4126 H ASN A 479 11.096 46.764 44.678 0.00 0.00 0.164 HD +ATOM 4127 HA ASN A 479 13.273 45.231 43.548 0.00 0.00 0.064 H +ATOM 4128 HB2 ASN A 479 12.150 44.551 45.599 0.00 0.00 0.039 H +ATOM 4129 HB3 ASN A 479 10.608 44.509 44.752 0.00 0.00 0.039 H +ATOM 4130 HD21 ASN A 479 10.247 42.362 45.199 0.00 0.00 0.159 HD +ATOM 4131 HD22 ASN A 479 11.114 41.111 44.340 0.00 0.00 0.159 HD +ATOM 4132 N PRO A 480 12.401 44.733 41.158 0.00 0.00 -0.329 N +ATOM 4133 CA PRO A 480 11.903 44.503 39.805 0.00 0.00 0.111 C +ATOM 4134 C PRO A 480 10.852 43.397 39.693 0.00 0.00 0.243 C +ATOM 4135 O PRO A 480 9.946 43.530 38.871 0.00 0.00 -0.273 OA +ATOM 4136 CB PRO A 480 13.141 44.173 38.965 0.00 0.00 -0.022 C +ATOM 4137 CG PRO A 480 14.197 43.751 39.979 0.00 0.00 -0.033 C +ATOM 4138 CD PRO A 480 13.850 44.602 41.190 0.00 0.00 0.021 C +ATOM 4139 HA PRO A 480 11.451 45.417 39.429 0.00 0.00 0.063 H +ATOM 4140 HB2 PRO A 480 13.471 45.073 38.457 0.00 0.00 0.029 H +ATOM 4141 HB3 PRO A 480 12.957 43.378 38.244 0.00 0.00 0.029 H +ATOM 4142 HG2 PRO A 480 15.207 43.954 39.624 0.00 0.00 0.029 H +ATOM 4143 HG3 PRO A 480 14.073 42.697 40.229 0.00 0.00 0.029 H +ATOM 4144 HD2 PRO A 480 14.303 45.590 41.098 0.00 0.00 0.049 H +ATOM 4145 HD3 PRO A 480 14.208 44.109 42.092 0.00 0.00 0.049 H +ATOM 4146 N SER A 481 10.944 42.315 40.478 0.00 0.00 -0.340 N +ATOM 4147 CA SER A 481 9.960 41.223 40.391 0.00 0.00 0.131 C +ATOM 4148 C SER A 481 8.538 41.667 40.735 0.00 0.00 0.245 C +ATOM 4149 O SER A 481 7.602 41.038 40.258 0.00 0.00 -0.273 OA +ATOM 4150 CB SER A 481 10.345 40.040 41.285 0.00 0.00 0.072 C +ATOM 4151 OG SER A 481 10.307 40.375 42.656 0.00 0.00 -0.394 OA +ATOM 4152 H SER A 481 11.635 42.280 41.219 0.00 0.00 0.164 HD +ATOM 4153 HA SER A 481 9.932 40.865 39.363 0.00 0.00 0.066 H +ATOM 4154 HB2 SER A 481 9.652 39.217 41.106 0.00 0.00 0.059 H +ATOM 4155 HB3 SER A 481 11.352 39.712 41.027 0.00 0.00 0.059 H +ATOM 4156 HG SER A 481 9.385 40.523 42.941 0.00 0.00 0.210 HD +ATOM 4157 N ASP A 482 8.389 42.742 41.512 0.00 0.00 -0.342 N +ATOM 4158 CA ASP A 482 7.098 43.287 41.946 0.00 0.00 0.118 C +ATOM 4159 C ASP A 482 6.501 44.303 40.960 0.00 0.00 0.243 C +ATOM 4160 O ASP A 482 5.375 44.762 41.139 0.00 0.00 -0.273 OA +ATOM 4161 CB ASP A 482 7.267 43.887 43.351 0.00 0.00 0.075 C +ATOM 4162 CG ASP A 482 7.799 42.855 44.352 0.00 0.00 0.305 C +ATOM 4163 OD1 ASP A 482 7.429 41.667 44.243 0.00 0.00 -0.252 OA +ATOM 4164 OD2 ASP A 482 8.671 43.215 45.173 0.00 0.00 -0.481 OA +ATOM 4165 H ASP A 482 9.212 43.197 41.878 0.00 0.00 0.164 HD +ATOM 4166 HA ASP A 482 6.379 42.469 42.024 0.00 0.00 0.064 H +ATOM 4167 HB2 ASP A 482 7.954 44.732 43.298 0.00 0.00 0.041 H +ATOM 4168 HB3 ASP A 482 6.304 44.253 43.707 0.00 0.00 0.041 H +ATOM 4169 N ARG A 483 7.236 44.668 39.902 0.00 0.00 -0.342 N +ATOM 4170 CA ARG A 483 6.706 45.495 38.810 0.00 0.00 0.108 C +ATOM 4171 C ARG A 483 5.829 44.630 37.901 0.00 0.00 0.245 C +ATOM 4172 O ARG A 483 6.235 43.496 37.631 0.00 0.00 -0.272 OA +ATOM 4173 CB ARG A 483 7.842 46.142 38.006 0.00 0.00 -0.021 C +ATOM 4174 CG ARG A 483 8.754 47.000 38.888 0.00 0.00 -0.020 C +ATOM 4175 CD ARG A 483 9.981 47.475 38.116 0.00 0.00 0.064 C +ATOM 4176 NE ARG A 483 10.979 48.016 39.054 0.00 0.00 -0.278 N +ATOM 4177 CZ ARG A 483 12.284 47.990 38.906 0.00 0.00 0.338 C +ATOM 4178 NH1 ARG A 483 12.828 47.652 37.777 0.00 0.00 -0.291 N +ATOM 4179 NH2 ARG A 483 13.068 48.270 39.899 0.00 0.00 -0.291 N +ATOM 4180 H ARG A 483 8.131 44.214 39.786 0.00 0.00 0.164 HD +ATOM 4181 HA ARG A 483 6.086 46.275 39.252 0.00 0.00 0.063 H +ATOM 4182 HB2 ARG A 483 8.428 45.357 37.531 0.00 0.00 0.029 H +ATOM 4183 HB3 ARG A 483 7.415 46.771 37.226 0.00 0.00 0.029 H +ATOM 4184 HG2 ARG A 483 8.199 47.861 39.261 0.00 0.00 0.030 H +ATOM 4185 HG3 ARG A 483 9.102 46.408 39.734 0.00 0.00 0.030 H +ATOM 4186 HD2 ARG A 483 10.403 46.621 37.585 0.00 0.00 0.066 H +ATOM 4187 HD3 ARG A 483 9.689 48.231 37.387 0.00 0.00 0.066 H +ATOM 4188 HE ARG A 483 10.646 48.322 39.963 0.00 0.00 0.260 HD +ATOM 4189 HH11 ARG A 483 12.248 47.536 36.960 0.00 0.00 0.256 HD +ATOM 4190 HH12 ARG A 483 13.831 47.452 37.755 0.00 0.00 0.256 HD +ATOM 4191 HH21 ARG A 483 12.697 48.415 40.830 0.00 0.00 0.256 HD +ATOM 4192 HH22 ARG A 483 14.079 48.175 39.773 0.00 0.00 0.256 HD +ATOM 4193 N PRO A 484 4.728 45.148 37.337 0.00 0.00 -0.329 N +ATOM 4194 CA PRO A 484 3.922 44.405 36.369 0.00 0.00 0.111 C +ATOM 4195 C PRO A 484 4.723 44.035 35.107 0.00 0.00 0.243 C +ATOM 4196 O PRO A 484 5.793 44.594 34.830 0.00 0.00 -0.273 OA +ATOM 4197 CB PRO A 484 2.722 45.309 36.074 0.00 0.00 -0.022 C +ATOM 4198 CG PRO A 484 3.250 46.716 36.349 0.00 0.00 -0.033 C +ATOM 4199 CD PRO A 484 4.230 46.503 37.496 0.00 0.00 0.021 C +ATOM 4200 HA PRO A 484 3.560 43.479 36.818 0.00 0.00 0.063 H +ATOM 4201 HB2 PRO A 484 1.920 45.075 36.773 0.00 0.00 0.029 H +ATOM 4202 HB3 PRO A 484 2.368 45.200 35.051 0.00 0.00 0.029 H +ATOM 4203 HG2 PRO A 484 2.451 47.405 36.616 0.00 0.00 0.029 H +ATOM 4204 HG3 PRO A 484 3.797 47.079 35.484 0.00 0.00 0.029 H +ATOM 4205 HD2 PRO A 484 3.718 46.581 38.454 0.00 0.00 0.049 H +ATOM 4206 HD3 PRO A 484 5.033 47.235 37.433 0.00 0.00 0.049 H +ATOM 4207 N SER A 485 4.270 43.029 34.363 0.00 0.00 -0.340 N +ATOM 4208 CA SER A 485 4.738 42.762 32.989 0.00 0.00 0.131 C +ATOM 4209 C SER A 485 4.144 43.770 31.997 0.00 0.00 0.245 C +ATOM 4210 O SER A 485 3.139 44.419 32.293 0.00 0.00 -0.273 OA +ATOM 4211 CB SER A 485 4.383 41.331 32.570 0.00 0.00 0.072 C +ATOM 4212 OG SER A 485 2.988 41.139 32.551 0.00 0.00 -0.394 OA +ATOM 4213 H SER A 485 3.439 42.534 34.685 0.00 0.00 0.164 HD +ATOM 4214 HA SER A 485 5.821 42.855 32.941 0.00 0.00 0.066 H +ATOM 4215 HB2 SER A 485 4.771 41.135 31.572 0.00 0.00 0.059 H +ATOM 4216 HB3 SER A 485 4.835 40.620 33.263 0.00 0.00 0.059 H +ATOM 4217 HG SER A 485 2.705 40.921 33.475 0.00 0.00 0.210 HD +ATOM 4218 N PHE A 486 4.736 43.912 30.806 0.00 0.00 -0.342 N +ATOM 4219 CA PHE A 486 4.115 44.745 29.767 0.00 0.00 0.112 C +ATOM 4220 C PHE A 486 2.790 44.165 29.274 0.00 0.00 0.243 C +ATOM 4221 O PHE A 486 1.900 44.947 28.950 0.00 0.00 -0.273 OA +ATOM 4222 CB PHE A 486 5.069 45.035 28.605 0.00 0.00 0.002 C +ATOM 4223 CG PHE A 486 6.059 46.140 28.898 0.00 0.00 -0.045 A +ATOM 4224 CD1 PHE A 486 7.439 45.899 28.846 0.00 0.00 -0.059 A +ATOM 4225 CD2 PHE A 486 5.598 47.437 29.178 0.00 0.00 -0.059 A +ATOM 4226 CE1 PHE A 486 8.359 46.919 29.142 0.00 0.00 -0.062 A +ATOM 4227 CE2 PHE A 486 6.509 48.469 29.442 0.00 0.00 -0.062 A +ATOM 4228 CZ PHE A 486 7.889 48.209 29.434 0.00 0.00 -0.062 A +ATOM 4229 H PHE A 486 5.474 43.260 30.543 0.00 0.00 0.164 HD +ATOM 4230 HA PHE A 486 3.853 45.696 30.217 0.00 0.00 0.064 H +ATOM 4231 HB2 PHE A 486 5.590 44.122 28.323 0.00 0.00 0.034 H +ATOM 4232 HB3 PHE A 486 4.478 45.362 27.750 0.00 0.00 0.034 H +ATOM 4233 HD1 PHE A 486 7.785 44.943 28.507 0.00 0.00 0.063 H +ATOM 4234 HD2 PHE A 486 4.539 47.647 29.184 0.00 0.00 0.063 H +ATOM 4235 HE1 PHE A 486 9.418 46.714 29.103 0.00 0.00 0.062 H +ATOM 4236 HE2 PHE A 486 6.141 49.460 29.649 0.00 0.00 0.062 H +ATOM 4237 HZ PHE A 486 8.589 49.005 29.631 0.00 0.00 0.062 H +ATOM 4238 N ALA A 487 2.616 42.841 29.309 0.00 0.00 -0.343 N +ATOM 4239 CA ALA A 487 1.319 42.210 29.071 0.00 0.00 0.105 C +ATOM 4240 C ALA A 487 0.235 42.734 30.034 0.00 0.00 0.242 C +ATOM 4241 O ALA A 487 -0.832 43.155 29.596 0.00 0.00 -0.273 OA +ATOM 4242 CB ALA A 487 1.498 40.691 29.177 0.00 0.00 -0.036 C +ATOM 4243 H ALA A 487 3.425 42.250 29.480 0.00 0.00 0.164 HD +ATOM 4244 HA ALA A 487 0.984 42.450 28.060 0.00 0.00 0.063 H +ATOM 4245 HB1 ALA A 487 0.546 40.199 28.970 0.00 0.00 0.026 H +ATOM 4246 HB2 ALA A 487 2.237 40.357 28.450 0.00 0.00 0.026 H +ATOM 4247 HB3 ALA A 487 1.833 40.420 30.179 0.00 0.00 0.026 H +ATOM 4248 N GLU A 488 0.517 42.787 31.341 0.00 0.00 -0.343 N +ATOM 4249 CA GLU A 488 -0.416 43.338 32.341 0.00 0.00 0.108 C +ATOM 4250 C GLU A 488 -0.666 44.839 32.141 0.00 0.00 0.243 C +ATOM 4251 O GLU A 488 -1.804 45.300 32.233 0.00 0.00 -0.273 OA +ATOM 4252 CB GLU A 488 0.134 43.140 33.760 0.00 0.00 -0.013 C +ATOM 4253 CG GLU A 488 0.278 41.684 34.214 0.00 0.00 0.048 C +ATOM 4254 CD GLU A 488 1.363 41.586 35.289 0.00 0.00 0.303 C +ATOM 4255 OE1 GLU A 488 2.346 40.840 35.059 0.00 0.00 -0.252 OA +ATOM 4256 OE2 GLU A 488 1.288 42.337 36.281 0.00 0.00 -0.481 OA +ATOM 4257 H GLU A 488 1.415 42.435 31.654 0.00 0.00 0.164 HD +ATOM 4258 HA GLU A 488 -1.378 42.834 32.260 0.00 0.00 0.063 H +ATOM 4259 HB2 GLU A 488 1.115 43.611 33.801 0.00 0.00 0.030 H +ATOM 4260 HB3 GLU A 488 -0.506 43.660 34.475 0.00 0.00 0.030 H +ATOM 4261 HG2 GLU A 488 -0.678 41.329 34.607 0.00 0.00 0.039 H +ATOM 4262 HG3 GLU A 488 0.538 41.049 33.369 0.00 0.00 0.039 H +ATOM 4263 N ILE A 489 0.393 45.605 31.853 0.00 0.00 -0.342 N +ATOM 4264 CA ILE A 489 0.301 47.050 31.607 0.00 0.00 0.110 C +ATOM 4265 C ILE A 489 -0.585 47.333 30.389 0.00 0.00 0.243 C +ATOM 4266 O ILE A 489 -1.466 48.188 30.464 0.00 0.00 -0.273 OA +ATOM 4267 CB ILE A 489 1.712 47.654 31.420 0.00 0.00 -0.015 C +ATOM 4268 CG1 ILE A 489 2.527 47.599 32.729 0.00 0.00 -0.051 C +ATOM 4269 CG2 ILE A 489 1.663 49.108 30.927 0.00 0.00 -0.060 C +ATOM 4270 CD1 ILE A 489 4.025 47.851 32.525 0.00 0.00 -0.065 C +ATOM 4271 H ILE A 489 1.303 45.157 31.814 0.00 0.00 0.164 HD +ATOM 4272 HA ILE A 489 -0.174 47.523 32.467 0.00 0.00 0.064 H +ATOM 4273 HB ILE A 489 2.225 47.067 30.659 0.00 0.00 0.033 H +ATOM 4274 HG12 ILE A 489 2.134 48.329 33.439 0.00 0.00 0.027 H +ATOM 4275 HG13 ILE A 489 2.416 46.620 33.185 0.00 0.00 0.027 H +ATOM 4276 HG21 ILE A 489 2.675 49.460 30.749 0.00 0.00 0.023 H +ATOM 4277 HG22 ILE A 489 1.139 49.174 29.976 0.00 0.00 0.023 H +ATOM 4278 HG23 ILE A 489 1.166 49.737 31.665 0.00 0.00 0.023 H +ATOM 4279 HD11 ILE A 489 4.543 47.645 33.456 0.00 0.00 0.023 H +ATOM 4280 HD12 ILE A 489 4.418 47.184 31.763 0.00 0.00 0.023 H +ATOM 4281 HD13 ILE A 489 4.211 48.886 32.244 0.00 0.00 0.023 H +ATOM 4282 N HIS A 490 -0.353 46.641 29.270 0.00 0.00 -0.342 N +ATOM 4283 CA HIS A 490 -1.108 46.852 28.038 0.00 0.00 0.115 C +ATOM 4284 C HIS A 490 -2.582 46.491 28.219 0.00 0.00 0.243 C +ATOM 4285 O HIS A 490 -3.456 47.298 27.911 0.00 0.00 -0.273 OA +ATOM 4286 CB HIS A 490 -0.474 46.060 26.887 0.00 0.00 0.042 C +ATOM 4287 CG HIS A 490 -1.154 46.360 25.579 0.00 0.00 0.142 A +ATOM 4288 ND1 HIS A 490 -1.255 47.607 25.009 0.00 0.00 -0.248 N +ATOM 4289 CD2 HIS A 490 -1.879 45.497 24.799 0.00 0.00 0.130 A +ATOM 4290 CE1 HIS A 490 -2.033 47.504 23.923 0.00 0.00 0.239 A +ATOM 4291 NE2 HIS A 490 -2.393 46.232 23.721 0.00 0.00 -0.250 N +ATOM 4292 H HIS A 490 0.367 45.925 29.269 0.00 0.00 0.164 HD +ATOM 4293 HA HIS A 490 -1.069 47.911 27.790 0.00 0.00 0.064 H +ATOM 4294 HB2 HIS A 490 0.578 46.329 26.799 0.00 0.00 0.038 H +ATOM 4295 HB3 HIS A 490 -0.536 44.990 27.093 0.00 0.00 0.038 H +ATOM 4296 HD1 HIS A 490 -0.830 48.457 25.363 0.00 0.00 0.311 HD +ATOM 4297 HD2 HIS A 490 -2.025 44.440 24.979 0.00 0.00 0.114 H +ATOM 4298 HE1 HIS A 490 -2.304 48.323 23.273 0.00 0.00 0.160 H +ATOM 4299 N GLN A 491 -2.855 45.334 28.824 0.00 0.00 -0.342 N +ATOM 4300 CA GLN A 491 -4.213 44.866 29.083 0.00 0.00 0.108 C +ATOM 4301 C GLN A 491 -4.997 45.829 30.003 0.00 0.00 0.243 C +ATOM 4302 O GLN A 491 -6.202 46.041 29.829 0.00 0.00 -0.273 OA +ATOM 4303 CB GLN A 491 -4.075 43.449 29.659 0.00 0.00 -0.015 C +ATOM 4304 CG GLN A 491 -5.337 42.597 29.521 0.00 0.00 0.029 C +ATOM 4305 CD GLN A 491 -5.002 41.107 29.555 0.00 0.00 0.217 C +ATOM 4306 OE1 GLN A 491 -4.202 40.571 28.809 0.00 0.00 -0.275 OA +ATOM 4307 NE2 GLN A 491 -5.612 40.346 30.436 0.00 0.00 -0.370 N +ATOM 4308 H GLN A 491 -2.088 44.704 29.041 0.00 0.00 0.164 HD +ATOM 4309 HA GLN A 491 -4.736 44.811 28.124 0.00 0.00 0.063 H +ATOM 4310 HB2 GLN A 491 -3.294 42.947 29.090 0.00 0.00 0.030 H +ATOM 4311 HB3 GLN A 491 -3.759 43.489 30.702 0.00 0.00 0.030 H +ATOM 4312 HG2 GLN A 491 -6.038 42.856 30.314 0.00 0.00 0.037 H +ATOM 4313 HG3 GLN A 491 -5.812 42.805 28.562 0.00 0.00 0.037 H +ATOM 4314 HE21 GLN A 491 -6.280 40.748 31.065 0.00 0.00 0.159 HD +ATOM 4315 HE22 GLN A 491 -5.345 39.383 30.423 0.00 0.00 0.159 HD +ATOM 4316 N ALA A 492 -4.310 46.481 30.953 0.00 0.00 -0.343 N +ATOM 4317 CA ALA A 492 -4.885 47.559 31.759 0.00 0.00 0.105 C +ATOM 4318 C ALA A 492 -5.213 48.809 30.918 0.00 0.00 0.242 C +ATOM 4319 O ALA A 492 -6.287 49.389 31.075 0.00 0.00 -0.273 OA +ATOM 4320 CB ALA A 492 -3.925 47.894 32.909 0.00 0.00 -0.036 C +ATOM 4321 H ALA A 492 -3.333 46.247 31.090 0.00 0.00 0.164 HD +ATOM 4322 HA ALA A 492 -5.823 47.206 32.192 0.00 0.00 0.063 H +ATOM 4323 HB1 ALA A 492 -4.372 48.654 33.550 0.00 0.00 0.026 H +ATOM 4324 HB2 ALA A 492 -3.729 46.998 33.501 0.00 0.00 0.026 H +ATOM 4325 HB3 ALA A 492 -2.981 48.272 32.521 0.00 0.00 0.026 H +ATOM 4326 N PHE A 493 -4.318 49.214 30.012 0.00 0.00 -0.342 N +ATOM 4327 CA PHE A 493 -4.542 50.345 29.105 0.00 0.00 0.112 C +ATOM 4328 C PHE A 493 -5.664 50.120 28.093 0.00 0.00 0.243 C +ATOM 4329 O PHE A 493 -6.414 51.058 27.835 0.00 0.00 -0.273 OA +ATOM 4330 CB PHE A 493 -3.244 50.700 28.373 0.00 0.00 0.002 C +ATOM 4331 CG PHE A 493 -2.379 51.685 29.121 0.00 0.00 -0.045 A +ATOM 4332 CD1 PHE A 493 -2.850 52.987 29.368 0.00 0.00 -0.059 A +ATOM 4333 CD2 PHE A 493 -1.112 51.303 29.582 0.00 0.00 -0.059 A +ATOM 4334 CE1 PHE A 493 -2.079 53.886 30.124 0.00 0.00 -0.062 A +ATOM 4335 CE2 PHE A 493 -0.335 52.206 30.321 0.00 0.00 -0.062 A +ATOM 4336 CZ PHE A 493 -0.825 53.490 30.610 0.00 0.00 -0.062 A +ATOM 4337 H PHE A 493 -3.455 48.688 29.918 0.00 0.00 0.164 HD +ATOM 4338 HA PHE A 493 -4.855 51.205 29.691 0.00 0.00 0.064 H +ATOM 4339 HB2 PHE A 493 -2.679 49.794 28.153 0.00 0.00 0.034 H +ATOM 4340 HB3 PHE A 493 -3.493 51.145 27.419 0.00 0.00 0.034 H +ATOM 4341 HD1 PHE A 493 -3.815 53.283 28.983 0.00 0.00 0.063 H +ATOM 4342 HD2 PHE A 493 -0.749 50.308 29.382 0.00 0.00 0.063 H +ATOM 4343 HE1 PHE A 493 -2.450 54.877 30.338 0.00 0.00 0.062 H +ATOM 4344 HE2 PHE A 493 0.619 51.896 30.705 0.00 0.00 0.062 H +ATOM 4345 HZ PHE A 493 -0.246 54.172 31.212 0.00 0.00 0.062 H +ATOM 4346 N GLU A 494 -5.817 48.913 27.544 0.00 0.00 -0.342 N +ATOM 4347 CA GLU A 494 -6.957 48.584 26.680 0.00 0.00 0.108 C +ATOM 4348 C GLU A 494 -8.272 48.794 27.428 0.00 0.00 0.243 C +ATOM 4349 O GLU A 494 -9.135 49.529 26.951 0.00 0.00 -0.273 OA +ATOM 4350 CB GLU A 494 -6.882 47.129 26.208 0.00 0.00 -0.013 C +ATOM 4351 CG GLU A 494 -5.804 46.879 25.152 0.00 0.00 0.048 C +ATOM 4352 CD GLU A 494 -5.947 45.456 24.601 0.00 0.00 0.303 C +ATOM 4353 OE1 GLU A 494 -5.807 44.508 25.409 0.00 0.00 -0.252 OA +ATOM 4354 OE2 GLU A 494 -6.280 45.329 23.398 0.00 0.00 -0.481 OA +ATOM 4355 H GLU A 494 -5.120 48.195 27.727 0.00 0.00 0.164 HD +ATOM 4356 HA GLU A 494 -6.966 49.240 25.810 0.00 0.00 0.063 H +ATOM 4357 HB2 GLU A 494 -6.712 46.479 27.065 0.00 0.00 0.030 H +ATOM 4358 HB3 GLU A 494 -7.845 46.865 25.770 0.00 0.00 0.030 H +ATOM 4359 HG2 GLU A 494 -5.919 47.608 24.348 0.00 0.00 0.039 H +ATOM 4360 HG3 GLU A 494 -4.817 47.016 25.595 0.00 0.00 0.039 H +ATOM 4361 N THR A 495 -8.373 48.212 28.629 0.00 0.00 -0.340 N +ATOM 4362 CA THR A 495 -9.533 48.373 29.517 0.00 0.00 0.134 C +ATOM 4363 C THR A 495 -9.847 49.856 29.714 0.00 0.00 0.245 C +ATOM 4364 O THR A 495 -10.945 50.301 29.394 0.00 0.00 -0.273 OA +ATOM 4365 CB THR A 495 -9.296 47.691 30.876 0.00 0.00 0.080 C +ATOM 4366 OG1 THR A 495 -8.935 46.333 30.711 0.00 0.00 -0.391 OA +ATOM 4367 CG2 THR A 495 -10.543 47.729 31.757 0.00 0.00 -0.036 C +ATOM 4368 H THR A 495 -7.600 47.634 28.931 0.00 0.00 0.164 HD +ATOM 4369 HA THR A 495 -10.403 47.915 29.048 0.00 0.00 0.066 H +ATOM 4370 HB THR A 495 -8.488 48.196 31.403 0.00 0.00 0.062 H +ATOM 4371 HG1 THR A 495 -8.046 46.291 30.323 0.00 0.00 0.211 HD +ATOM 4372 HG21 THR A 495 -10.371 47.155 32.666 0.00 0.00 0.026 H +ATOM 4373 HG22 THR A 495 -10.772 48.758 32.034 0.00 0.00 0.026 H +ATOM 4374 HG23 THR A 495 -11.395 47.309 31.221 0.00 0.00 0.026 H +ATOM 4375 N MET A 496 -8.847 50.645 30.124 0.00 0.00 -0.342 N +ATOM 4376 CA MET A 496 -9.004 52.085 30.338 0.00 0.00 0.109 C +ATOM 4377 C MET A 496 -9.421 52.849 29.077 0.00 0.00 0.243 C +ATOM 4378 O MET A 496 -10.345 53.646 29.121 0.00 0.00 -0.273 OA +ATOM 4379 CB MET A 496 -7.696 52.693 30.859 0.00 0.00 -0.015 C +ATOM 4380 CG MET A 496 -7.418 52.352 32.321 0.00 0.00 -0.005 C +ATOM 4381 SD MET A 496 -6.050 53.319 33.012 0.00 0.00 -0.165 SA +ATOM 4382 CE MET A 496 -4.638 52.276 32.587 0.00 0.00 -0.018 C +ATOM 4383 H MET A 496 -7.951 50.222 30.329 0.00 0.00 0.164 HD +ATOM 4384 HA MET A 496 -9.791 52.239 31.078 0.00 0.00 0.063 H +ATOM 4385 HB2 MET A 496 -6.859 52.370 30.240 0.00 0.00 0.030 H +ATOM 4386 HB3 MET A 496 -7.768 53.779 30.788 0.00 0.00 0.030 H +ATOM 4387 HG2 MET A 496 -8.314 52.576 32.899 0.00 0.00 0.038 H +ATOM 4388 HG3 MET A 496 -7.211 51.288 32.423 0.00 0.00 0.038 H +ATOM 4389 HE1 MET A 496 -3.727 52.766 32.930 0.00 0.00 0.034 H +ATOM 4390 HE2 MET A 496 -4.738 51.299 33.061 0.00 0.00 0.034 H +ATOM 4391 HE3 MET A 496 -4.588 52.155 31.509 0.00 0.00 0.034 H +ATOM 4392 N PHE A 497 -8.747 52.649 27.942 0.00 0.00 -0.342 N +ATOM 4393 CA PHE A 497 -9.033 53.422 26.728 0.00 0.00 0.112 C +ATOM 4394 C PHE A 497 -10.480 53.242 26.246 0.00 0.00 0.243 C +ATOM 4395 O PHE A 497 -11.087 54.194 25.756 0.00 0.00 -0.273 OA +ATOM 4396 CB PHE A 497 -8.021 53.062 25.631 0.00 0.00 0.002 C +ATOM 4397 CG PHE A 497 -8.278 53.801 24.332 0.00 0.00 -0.045 A +ATOM 4398 CD1 PHE A 497 -9.177 53.266 23.390 0.00 0.00 -0.059 A +ATOM 4399 CD2 PHE A 497 -7.727 55.077 24.119 0.00 0.00 -0.059 A +ATOM 4400 CE1 PHE A 497 -9.517 53.992 22.236 0.00 0.00 -0.062 A +ATOM 4401 CE2 PHE A 497 -8.095 55.813 22.980 0.00 0.00 -0.062 A +ATOM 4402 CZ PHE A 497 -8.970 55.267 22.028 0.00 0.00 -0.062 A +ATOM 4403 H PHE A 497 -8.008 51.953 27.923 0.00 0.00 0.164 HD +ATOM 4404 HA PHE A 497 -8.930 54.482 26.952 0.00 0.00 0.064 H +ATOM 4405 HB2 PHE A 497 -7.016 53.299 25.985 0.00 0.00 0.034 H +ATOM 4406 HB3 PHE A 497 -8.066 51.987 25.443 0.00 0.00 0.034 H +ATOM 4407 HD1 PHE A 497 -9.639 52.310 23.577 0.00 0.00 0.063 H +ATOM 4408 HD2 PHE A 497 -7.085 55.524 24.865 0.00 0.00 0.063 H +ATOM 4409 HE1 PHE A 497 -10.226 53.584 21.532 0.00 0.00 0.062 H +ATOM 4410 HE2 PHE A 497 -7.775 56.836 22.874 0.00 0.00 0.062 H +ATOM 4411 HZ PHE A 497 -9.265 55.851 21.168 0.00 0.00 0.062 H +ATOM 4412 N GLN A 498 -11.042 52.038 26.395 0.00 0.00 -0.342 N +ATOM 4413 CA GLN A 498 -12.454 51.783 26.094 0.00 0.00 0.108 C +ATOM 4414 C GLN A 498 -13.394 52.425 27.132 0.00 0.00 0.243 C +ATOM 4415 O GLN A 498 -14.503 52.838 26.791 0.00 0.00 -0.273 OA +ATOM 4416 CB GLN A 498 -12.701 50.268 26.019 0.00 0.00 -0.015 C +ATOM 4417 CG GLN A 498 -11.848 49.529 24.972 0.00 0.00 0.029 C +ATOM 4418 CD GLN A 498 -12.046 50.010 23.540 0.00 0.00 0.217 C +ATOM 4419 OE1 GLN A 498 -13.143 50.222 23.054 0.00 0.00 -0.275 OA +ATOM 4420 NE2 GLN A 498 -10.983 50.163 22.780 0.00 0.00 -0.370 N +ATOM 4421 H GLN A 498 -10.498 51.303 26.835 0.00 0.00 0.164 HD +ATOM 4422 HA GLN A 498 -12.696 52.226 25.127 0.00 0.00 0.063 H +ATOM 4423 HB2 GLN A 498 -12.499 49.829 26.997 0.00 0.00 0.030 H +ATOM 4424 HB3 GLN A 498 -13.754 50.099 25.789 0.00 0.00 0.030 H +ATOM 4425 HG2 GLN A 498 -10.799 49.631 25.222 0.00 0.00 0.037 H +ATOM 4426 HG3 GLN A 498 -12.090 48.468 25.009 0.00 0.00 0.037 H +ATOM 4427 HE21 GLN A 498 -10.073 49.953 23.149 0.00 0.00 0.159 HD +ATOM 4428 HE22 GLN A 498 -11.148 50.480 21.845 0.00 0.00 0.159 HD +ATOM 4429 N GLU A 499 -12.962 52.531 28.391 0.00 0.00 -0.343 N +ATOM 4430 CA GLU A 499 -13.647 53.254 29.467 0.00 0.00 0.108 C +ATOM 4431 C GLU A 499 -13.559 54.779 29.261 0.00 0.00 0.243 C +ATOM 4432 O GLU A 499 -12.866 55.496 29.980 0.00 0.00 -0.273 OA +ATOM 4433 CB GLU A 499 -13.094 52.822 30.845 0.00 0.00 -0.013 C +ATOM 4434 CG GLU A 499 -13.458 51.378 31.232 0.00 0.00 0.048 C +ATOM 4435 CD GLU A 499 -12.773 50.874 32.521 0.00 0.00 0.303 C +ATOM 4436 OE1 GLU A 499 -11.898 51.574 33.085 0.00 0.00 -0.252 OA +ATOM 4437 OE2 GLU A 499 -13.144 49.763 32.970 0.00 0.00 -0.481 OA +ATOM 4438 H GLU A 499 -12.040 52.174 28.613 0.00 0.00 0.164 HD +ATOM 4439 HA GLU A 499 -14.704 52.990 29.445 0.00 0.00 0.063 H +ATOM 4440 HB2 GLU A 499 -12.014 52.929 30.847 0.00 0.00 0.030 H +ATOM 4441 HB3 GLU A 499 -13.499 53.482 31.613 0.00 0.00 0.030 H +ATOM 4442 HG2 GLU A 499 -14.540 51.328 31.365 0.00 0.00 0.039 H +ATOM 4443 HG3 GLU A 499 -13.213 50.703 30.414 0.00 0.00 0.039 H +ATOM 4444 N SER A 500 -14.340 55.321 28.316 0.00 0.00 -0.340 N +ATOM 4445 CA SER A 500 -14.474 56.778 28.133 0.00 0.00 0.131 C +ATOM 4446 C SER A 500 -15.041 57.490 29.369 0.00 0.00 0.245 C +ATOM 4447 O SER A 500 -14.990 58.712 29.441 0.00 0.00 -0.273 OA +ATOM 4448 CB SER A 500 -15.338 57.104 26.911 0.00 0.00 0.072 C +ATOM 4449 OG SER A 500 -16.711 56.866 27.162 0.00 0.00 -0.394 OA +ATOM 4450 H SER A 500 -14.824 54.694 27.681 0.00 0.00 0.164 HD +ATOM 4451 HA SER A 500 -13.478 57.181 27.955 0.00 0.00 0.066 H +ATOM 4452 HB2 SER A 500 -15.209 58.155 26.647 0.00 0.00 0.059 H +ATOM 4453 HB3 SER A 500 -15.015 56.493 26.067 0.00 0.00 0.059 H +ATOM 4454 HG SER A 500 -17.049 57.578 27.721 0.00 0.00 0.210 HD +ATOM 4455 N SER A 501 -15.559 56.746 30.355 0.00 0.00 -0.340 N +ATOM 4456 CA SER A 501 -15.900 57.254 31.689 0.00 0.00 0.131 C +ATOM 4457 C SER A 501 -14.680 57.761 32.467 0.00 0.00 0.245 C +ATOM 4458 O SER A 501 -14.851 58.391 33.500 0.00 0.00 -0.273 OA +ATOM 4459 CB SER A 501 -16.565 56.136 32.496 0.00 0.00 0.072 C +ATOM 4460 OG SER A 501 -15.710 55.010 32.621 0.00 0.00 -0.394 OA +ATOM 4461 H SER A 501 -15.547 55.742 30.247 0.00 0.00 0.164 HD +ATOM 4462 HA SER A 501 -16.604 58.086 31.592 0.00 0.00 0.066 H +ATOM 4463 HB2 SER A 501 -16.827 56.504 33.489 0.00 0.00 0.059 H +ATOM 4464 HB3 SER A 501 -17.480 55.832 31.986 0.00 0.00 0.059 H +ATOM 4465 HG SER A 501 -14.965 55.232 33.191 0.00 0.00 0.210 HD +ATOM 4466 N ILE A 502 -13.460 57.463 32.004 0.00 0.00 -0.342 N +ATOM 4467 CA ILE A 502 -12.206 58.074 32.461 0.00 0.00 0.110 C +ATOM 4468 C ILE A 502 -12.026 59.474 31.856 0.00 0.00 0.243 C +ATOM 4469 O ILE A 502 -11.217 60.236 32.353 0.00 0.00 -0.273 OA +ATOM 4470 CB ILE A 502 -11.009 57.146 32.119 0.00 0.00 -0.015 C +ATOM 4471 CG1 ILE A 502 -11.175 55.784 32.835 0.00 0.00 -0.051 C +ATOM 4472 CG2 ILE A 502 -9.632 57.756 32.465 0.00 0.00 -0.060 C +ATOM 4473 CD1 ILE A 502 -10.122 54.747 32.436 0.00 0.00 -0.065 C +ATOM 4474 H ILE A 502 -13.393 56.824 31.219 0.00 0.00 0.164 HD +ATOM 4475 HA ILE A 502 -12.250 58.205 33.543 0.00 0.00 0.064 H +ATOM 4476 HB ILE A 502 -11.018 56.971 31.042 0.00 0.00 0.033 H +ATOM 4477 HG12 ILE A 502 -11.141 55.929 33.916 0.00 0.00 0.027 H +ATOM 4478 HG13 ILE A 502 -12.145 55.353 32.585 0.00 0.00 0.027 H +ATOM 4479 HG21 ILE A 502 -8.830 57.054 32.247 0.00 0.00 0.023 H +ATOM 4480 HG22 ILE A 502 -9.444 58.631 31.844 0.00 0.00 0.023 H +ATOM 4481 HG23 ILE A 502 -9.605 58.039 33.518 0.00 0.00 0.023 H +ATOM 4482 HD11 ILE A 502 -10.451 53.763 32.768 0.00 0.00 0.023 H +ATOM 4483 HD12 ILE A 502 -10.001 54.747 31.355 0.00 0.00 0.023 H +ATOM 4484 HD13 ILE A 502 -9.166 54.965 32.914 0.00 0.00 0.023 H +ATOM 4485 N SER A 503 -12.738 59.864 30.799 0.00 0.00 -0.340 N +ATOM 4486 CA SER A 503 -12.776 61.267 30.358 0.00 0.00 0.131 C +ATOM 4487 C SER A 503 -13.640 62.104 31.309 0.00 0.00 0.245 C +ATOM 4488 O SER A 503 -13.248 63.195 31.721 0.00 0.00 -0.273 OA +ATOM 4489 CB SER A 503 -13.310 61.376 28.929 0.00 0.00 0.072 C +ATOM 4490 OG SER A 503 -12.581 60.539 28.040 0.00 0.00 -0.394 OA +ATOM 4491 H SER A 503 -13.383 59.220 30.367 0.00 0.00 0.164 HD +ATOM 4492 HA SER A 503 -11.770 61.682 30.370 0.00 0.00 0.066 H +ATOM 4493 HB2 SER A 503 -14.362 61.093 28.913 0.00 0.00 0.059 H +ATOM 4494 HB3 SER A 503 -13.231 62.413 28.597 0.00 0.00 0.059 H +ATOM 4495 HG SER A 503 -13.185 60.292 27.336 0.00 0.00 0.210 HD +ATOM 4496 N ASP A 504 -14.784 61.550 31.718 0.00 0.00 -0.342 N +ATOM 4497 CA ASP A 504 -15.629 62.101 32.777 0.00 0.00 0.118 C +ATOM 4498 C ASP A 504 -14.934 62.034 34.144 0.00 0.00 0.243 C +ATOM 4499 O ASP A 504 -14.057 61.205 34.370 0.00 0.00 -0.273 OA +ATOM 4500 CB ASP A 504 -16.962 61.346 32.842 0.00 0.00 0.075 C +ATOM 4501 CG ASP A 504 -17.774 61.385 31.545 0.00 0.00 0.305 C +ATOM 4502 OD1 ASP A 504 -17.717 62.417 30.845 0.00 0.00 -0.252 OA +ATOM 4503 OD2 ASP A 504 -18.499 60.393 31.300 0.00 0.00 -0.481 OA +ATOM 4504 H ASP A 504 -15.038 60.650 31.342 0.00 0.00 0.164 HD +ATOM 4505 HA ASP A 504 -15.838 63.146 32.537 0.00 0.00 0.064 H +ATOM 4506 HB2 ASP A 504 -16.765 60.307 33.109 0.00 0.00 0.041 H +ATOM 4507 HB3 ASP A 504 -17.569 61.784 33.635 0.00 0.00 0.041 H +ATOM 4508 N GLU A 505 -15.333 62.908 35.078 0.00 0.00 -0.342 N +ATOM 4509 CA GLU A 505 -14.702 63.108 36.400 0.00 0.00 0.108 C +ATOM 4510 C GLU A 505 -13.243 63.597 36.328 0.00 0.00 0.243 C +ATOM 4511 O GLU A 505 -12.900 64.553 37.016 0.00 0.00 -0.273 OA +ATOM 4512 CB GLU A 505 -14.814 61.858 37.301 0.00 0.00 -0.013 C +ATOM 4513 CG GLU A 505 -16.234 61.296 37.504 0.00 0.00 0.048 C +ATOM 4514 CD GLU A 505 -17.181 62.239 38.257 0.00 0.00 0.303 C +ATOM 4515 OE1 GLU A 505 -16.732 63.065 39.088 0.00 0.00 -0.252 OA +ATOM 4516 OE2 GLU A 505 -18.403 62.255 37.998 0.00 0.00 -0.481 OA +ATOM 4517 H GLU A 505 -16.080 63.526 34.806 0.00 0.00 0.164 HD +ATOM 4518 HA GLU A 505 -15.252 63.896 36.909 0.00 0.00 0.063 H +ATOM 4519 HB2 GLU A 505 -14.192 61.062 36.896 0.00 0.00 0.030 H +ATOM 4520 HB3 GLU A 505 -14.401 62.104 38.280 0.00 0.00 0.030 H +ATOM 4521 HG2 GLU A 505 -16.665 61.040 36.535 0.00 0.00 0.039 H +ATOM 4522 HG3 GLU A 505 -16.154 60.371 38.078 0.00 0.00 0.039 H +ATOM 4523 N VAL A 506 -12.403 63.035 35.458 0.00 0.00 -0.342 N +ATOM 4524 CA VAL A 506 -11.057 63.516 35.126 0.00 0.00 0.110 C +ATOM 4525 C VAL A 506 -11.099 64.946 34.628 0.00 0.00 0.243 C +ATOM 4526 O VAL A 506 -10.274 65.744 35.053 0.00 0.00 -0.273 OA +ATOM 4527 CB VAL A 506 -10.414 62.603 34.077 0.00 0.00 -0.018 C +ATOM 4528 CG1 VAL A 506 -9.135 63.150 33.428 0.00 0.00 -0.060 C +ATOM 4529 CG2 VAL A 506 -10.066 61.283 34.770 0.00 0.00 -0.060 C +ATOM 4530 H VAL A 506 -12.756 62.240 34.928 0.00 0.00 0.164 HD +ATOM 4531 HA VAL A 506 -10.441 63.499 36.024 0.00 0.00 0.063 H +ATOM 4532 HB VAL A 506 -11.142 62.435 33.291 0.00 0.00 0.032 H +ATOM 4533 HG11 VAL A 506 -8.722 62.393 32.759 0.00 0.00 0.023 H +ATOM 4534 HG12 VAL A 506 -9.374 64.032 32.834 0.00 0.00 0.023 H +ATOM 4535 HG13 VAL A 506 -8.400 63.403 34.197 0.00 0.00 0.023 H +ATOM 4536 HG21 VAL A 506 -9.566 60.628 34.069 0.00 0.00 0.023 H +ATOM 4537 HG22 VAL A 506 -9.417 61.454 35.623 0.00 0.00 0.023 H +ATOM 4538 HG23 VAL A 506 -10.966 60.780 35.112 0.00 0.00 0.023 H +ATOM 4539 N GLU A 507 -12.100 65.330 33.834 0.00 0.00 -0.342 N +ATOM 4540 CA GLU A 507 -12.361 66.743 33.531 0.00 0.00 0.108 C +ATOM 4541 C GLU A 507 -12.602 67.593 34.786 0.00 0.00 0.243 C +ATOM 4542 O GLU A 507 -12.120 68.716 34.867 0.00 0.00 -0.273 OA +ATOM 4543 CB GLU A 507 -13.567 66.868 32.602 0.00 0.00 -0.013 C +ATOM 4544 CG GLU A 507 -13.200 66.544 31.148 0.00 0.00 0.048 C +ATOM 4545 CD GLU A 507 -14.413 66.617 30.209 0.00 0.00 0.303 C +ATOM 4546 OE1 GLU A 507 -15.488 67.077 30.667 0.00 0.00 -0.252 OA +ATOM 4547 OE2 GLU A 507 -14.232 66.268 29.021 0.00 0.00 -0.481 OA +ATOM 4548 H GLU A 507 -12.676 64.618 33.387 0.00 0.00 0.164 HD +ATOM 4549 HA GLU A 507 -11.504 67.170 33.019 0.00 0.00 0.063 H +ATOM 4550 HB2 GLU A 507 -14.360 66.201 32.948 0.00 0.00 0.030 H +ATOM 4551 HB3 GLU A 507 -13.933 67.895 32.645 0.00 0.00 0.030 H +ATOM 4552 HG2 GLU A 507 -12.448 67.266 30.818 0.00 0.00 0.039 H +ATOM 4553 HG3 GLU A 507 -12.745 65.557 31.092 0.00 0.00 0.039 H +ATOM 4554 N LYS A 508 -13.267 67.073 35.824 0.00 0.00 -0.343 N +ATOM 4555 CA LYS A 508 -13.421 67.788 37.106 0.00 0.00 0.108 C +ATOM 4556 C LYS A 508 -12.097 67.869 37.864 0.00 0.00 0.243 C +ATOM 4557 O LYS A 508 -11.883 68.805 38.632 0.00 0.00 -0.273 OA +ATOM 4558 CB LYS A 508 -14.480 67.129 38.002 0.00 0.00 -0.023 C +ATOM 4559 CG LYS A 508 -15.836 66.914 37.314 0.00 0.00 -0.045 C +ATOM 4560 CD LYS A 508 -16.787 66.236 38.302 0.00 0.00 -0.004 C +ATOM 4561 CE LYS A 508 -18.070 65.765 37.611 0.00 0.00 0.074 C +ATOM 4562 NZ LYS A 508 -18.800 64.815 38.477 0.00 0.00 -0.358 N +ATOM 4563 H LYS A 508 -13.526 66.095 35.775 0.00 0.00 0.164 HD +ATOM 4564 HA LYS A 508 -13.727 68.813 36.893 0.00 0.00 0.063 H +ATOM 4565 HB2 LYS A 508 -14.104 66.175 38.367 0.00 0.00 0.029 H +ATOM 4566 HB3 LYS A 508 -14.630 67.767 38.874 0.00 0.00 0.029 H +ATOM 4567 HG2 LYS A 508 -16.248 67.874 36.998 0.00 0.00 0.027 H +ATOM 4568 HG3 LYS A 508 -15.709 66.270 36.442 0.00 0.00 0.027 H +ATOM 4569 HD2 LYS A 508 -16.266 65.381 38.730 0.00 0.00 0.032 H +ATOM 4570 HD3 LYS A 508 -17.035 66.926 39.110 0.00 0.00 0.032 H +ATOM 4571 HE2 LYS A 508 -18.693 66.625 37.351 0.00 0.00 0.092 H +ATOM 4572 HE3 LYS A 508 -17.790 65.248 36.686 0.00 0.00 0.092 H +ATOM 4573 HZ1 LYS A 508 -19.450 64.238 37.954 0.00 0.00 0.344 HD +ATOM 4574 HZ2 LYS A 508 -18.140 64.082 38.779 0.00 0.00 0.344 HD +ATOM 4575 HZ3 LYS A 508 -19.204 65.222 39.299 0.00 0.00 0.344 HD +ATOM 4576 N GLU A 509 -11.200 66.907 37.662 0.00 0.00 -0.343 N +ATOM 4577 CA GLU A 509 -9.823 66.955 38.157 0.00 0.00 0.108 C +ATOM 4578 C GLU A 509 -8.926 67.897 37.348 0.00 0.00 0.243 C +ATOM 4579 O GLU A 509 -8.018 68.500 37.917 0.00 0.00 -0.273 OA +ATOM 4580 CB GLU A 509 -9.205 65.557 38.212 0.00 0.00 -0.013 C +ATOM 4581 CG GLU A 509 -10.088 64.552 38.964 0.00 0.00 0.048 C +ATOM 4582 CD GLU A 509 -9.255 63.421 39.553 0.00 0.00 0.303 C +ATOM 4583 OE1 GLU A 509 -8.254 63.029 38.917 0.00 0.00 -0.252 OA +ATOM 4584 OE2 GLU A 509 -9.525 63.141 40.743 0.00 0.00 -0.481 OA +ATOM 4585 H GLU A 509 -11.474 66.126 37.072 0.00 0.00 0.164 HD +ATOM 4586 HA GLU A 509 -9.845 67.350 39.163 0.00 0.00 0.063 H +ATOM 4587 HB2 GLU A 509 -9.004 65.184 37.209 0.00 0.00 0.030 H +ATOM 4588 HB3 GLU A 509 -8.253 65.657 38.736 0.00 0.00 0.030 H +ATOM 4589 HG2 GLU A 509 -10.601 65.080 39.774 0.00 0.00 0.039 H +ATOM 4590 HG3 GLU A 509 -10.836 64.141 38.293 0.00 0.00 0.039 H +ATOM 4591 N LEU A 510 -9.215 68.074 36.060 0.00 0.00 -0.343 N +ATOM 4592 CA LEU A 510 -8.656 69.101 35.185 0.00 0.00 0.108 C +ATOM 4593 C LEU A 510 -9.267 70.480 35.496 0.00 0.00 0.243 C +ATOM 4594 O LEU A 510 -8.577 71.482 35.396 0.00 0.00 -0.273 OA +ATOM 4595 CB LEU A 510 -8.880 68.684 33.716 0.00 0.00 -0.021 C +ATOM 4596 CG LEU A 510 -8.109 67.421 33.274 0.00 0.00 -0.045 C +ATOM 4597 CD1 LEU A 510 -8.652 66.853 31.962 0.00 0.00 -0.063 C +ATOM 4598 CD2 LEU A 510 -6.640 67.758 33.031 0.00 0.00 -0.063 C +ATOM 4599 H LEU A 510 -9.916 67.459 35.655 0.00 0.00 0.164 HD +ATOM 4600 HA LEU A 510 -7.586 69.186 35.374 0.00 0.00 0.063 H +ATOM 4601 HB2 LEU A 510 -9.942 68.521 33.565 0.00 0.00 0.030 H +ATOM 4602 HB3 LEU A 510 -8.600 69.515 33.067 0.00 0.00 0.030 H +ATOM 4603 HG LEU A 510 -8.158 66.651 34.038 0.00 0.00 0.030 H +ATOM 4604 HD11 LEU A 510 -8.046 66.005 31.646 0.00 0.00 0.023 H +ATOM 4605 HD12 LEU A 510 -9.668 66.495 32.108 0.00 0.00 0.023 H +ATOM 4606 HD13 LEU A 510 -8.655 67.618 31.186 0.00 0.00 0.023 H +ATOM 4607 HD21 LEU A 510 -6.106 66.851 32.748 0.00 0.00 0.023 H +ATOM 4608 HD22 LEU A 510 -6.555 68.480 32.219 0.00 0.00 0.023 H +ATOM 4609 HD23 LEU A 510 -6.205 68.184 33.930 0.00 0.00 0.023 H +ATOM 4610 N GLY A 511 -10.487 70.558 36.026 0.00 0.00 -0.345 N +ATOM 4611 CA GLY A 511 -11.092 71.803 36.512 0.00 0.00 0.097 C +ATOM 4612 C GLY A 511 -10.429 72.360 37.779 0.00 0.00 0.240 C +ATOM 4613 O GLY A 511 -10.654 73.511 38.152 0.00 0.00 -0.273 OA +ATOM 4614 H GLY A 511 -11.089 69.750 35.916 0.00 0.00 0.164 HD +ATOM 4615 HA2 GLY A 511 -11.032 72.564 35.734 0.00 0.00 0.059 H +ATOM 4616 HA3 GLY A 511 -12.143 71.616 36.728 0.00 0.00 0.059 H +ATOM 4617 N LYS A 512 -9.570 71.575 38.450 0.00 0.00 -0.343 N +ATOM 4618 CA LYS A 512 -8.812 72.000 39.645 0.00 0.00 0.108 C +ATOM 4619 C LYS A 512 -7.717 73.027 39.316 0.00 0.00 0.243 C +ATOM 4620 O LYS A 512 -7.288 73.755 40.206 0.00 0.00 -0.273 OA +ATOM 4621 CB LYS A 512 -8.211 70.774 40.360 0.00 0.00 -0.023 C +ATOM 4622 CG LYS A 512 -9.276 69.781 40.866 0.00 0.00 -0.045 C +ATOM 4623 CD LYS A 512 -8.673 68.479 41.429 0.00 0.00 -0.004 C +ATOM 4624 CE LYS A 512 -9.795 67.496 41.828 0.00 0.00 0.074 C +ATOM 4625 NZ LYS A 512 -9.307 66.099 42.045 0.00 0.00 -0.358 N +ATOM 4626 H LYS A 512 -9.436 70.636 38.096 0.00 0.00 0.164 HD +ATOM 4627 HA LYS A 512 -9.496 72.505 40.329 0.00 0.00 0.063 H +ATOM 4628 HB2 LYS A 512 -7.526 70.273 39.679 0.00 0.00 0.029 H +ATOM 4629 HB3 LYS A 512 -7.629 71.121 41.215 0.00 0.00 0.029 H +ATOM 4630 HG2 LYS A 512 -9.876 70.269 41.634 0.00 0.00 0.027 H +ATOM 4631 HG3 LYS A 512 -9.931 69.522 40.041 0.00 0.00 0.027 H +ATOM 4632 HD2 LYS A 512 -8.049 68.031 40.653 0.00 0.00 0.032 H +ATOM 4633 HD3 LYS A 512 -8.050 68.711 42.294 0.00 0.00 0.032 H +ATOM 4634 HE2 LYS A 512 -10.286 67.876 42.730 0.00 0.00 0.092 H +ATOM 4635 HE3 LYS A 512 -10.544 67.493 41.027 0.00 0.00 0.092 H +ATOM 4636 HZ1 LYS A 512 -10.076 65.457 42.220 0.00 0.00 0.344 HD +ATOM 4637 HZ2 LYS A 512 -8.881 65.710 41.208 0.00 0.00 0.344 HD +ATOM 4638 HZ3 LYS A 512 -8.650 66.028 42.807 0.00 0.00 0.344 HD +ATOM 4639 N ARG A 513 -7.299 73.113 38.047 0.00 0.00 -0.343 N +ATOM 4640 CA ARG A 513 -6.311 74.077 37.516 0.00 0.00 0.108 C +ATOM 4641 C ARG A 513 -6.935 75.276 36.801 0.00 0.00 0.243 C +ATOM 4642 O ARG A 513 -6.223 76.058 36.180 0.00 0.00 -0.273 OA +ATOM 4643 CB ARG A 513 -5.290 73.332 36.640 0.00 0.00 -0.021 C +ATOM 4644 CG ARG A 513 -5.905 72.472 35.542 0.00 0.00 -0.020 C +ATOM 4645 CD ARG A 513 -4.990 71.772 34.543 0.00 0.00 0.064 C +ATOM 4646 NE ARG A 513 -4.139 72.707 33.799 0.00 0.00 -0.278 N +ATOM 4647 CZ ARG A 513 -2.913 72.450 33.390 0.00 0.00 0.338 C +ATOM 4648 NH1 ARG A 513 -2.148 73.420 32.979 0.00 0.00 -0.291 N +ATOM 4649 NH2 ARG A 513 -2.413 71.245 33.383 0.00 0.00 -0.291 N +ATOM 4650 H ARG A 513 -7.721 72.472 37.388 0.00 0.00 0.164 HD +ATOM 4651 HA ARG A 513 -5.748 74.500 38.349 0.00 0.00 0.063 H +ATOM 4652 HB2 ARG A 513 -4.565 74.025 36.220 0.00 0.00 0.029 H +ATOM 4653 HB3 ARG A 513 -4.782 72.656 37.298 0.00 0.00 0.029 H +ATOM 4654 HG2 ARG A 513 -6.394 71.660 36.062 0.00 0.00 0.030 H +ATOM 4655 HG3 ARG A 513 -6.632 73.066 35.005 0.00 0.00 0.030 H +ATOM 4656 HD2 ARG A 513 -4.389 71.062 35.102 0.00 0.00 0.066 H +ATOM 4657 HD3 ARG A 513 -5.611 71.215 33.839 0.00 0.00 0.066 H +ATOM 4658 HE ARG A 513 -4.493 73.650 33.727 0.00 0.00 0.260 HD +ATOM 4659 HH11 ARG A 513 -2.484 74.355 33.120 0.00 0.00 0.256 HD +ATOM 4660 HH12 ARG A 513 -1.177 73.233 32.842 0.00 0.00 0.256 HD +ATOM 4661 HH21 ARG A 513 -2.980 70.568 33.866 0.00 0.00 0.256 HD +ATOM 4662 HH22 ARG A 513 -1.432 71.158 33.556 0.00 0.00 0.256 HD +ATOM 4663 N GLY A 514 -8.262 75.400 36.864 0.00 0.00 -0.345 N +ATOM 4664 CA GLY A 514 -9.040 76.405 36.135 0.00 0.00 0.097 C +ATOM 4665 C GLY A 514 -9.197 76.126 34.636 0.00 0.00 0.240 C +ATOM 4666 O GLY A 514 -9.789 76.962 33.955 0.00 0.00 -0.273 OA +ATOM 4667 H GLY A 514 -8.778 74.710 37.391 0.00 0.00 0.164 HD +ATOM 4668 HA2 GLY A 514 -10.042 76.439 36.560 0.00 0.00 0.059 H +ATOM 4669 HA3 GLY A 514 -8.569 77.382 36.251 0.00 0.00 0.059 H +ATOM 4670 N THR A 515 -8.652 75.002 34.145 0.00 0.00 -0.339 N +ATOM 4671 CA THR A 515 -8.888 74.477 32.789 0.00 0.00 0.152 C +ATOM 4672 C THR A 515 -10.356 74.114 32.606 0.00 0.00 0.328 C +ATOM 4673 O THR A 515 -10.900 73.483 33.535 0.00 0.00 -0.250 OA +ATOM 4674 CB THR A 515 -8.020 73.242 32.522 0.00 0.00 0.082 C +ATOM 4675 OG1 THR A 515 -6.656 73.604 32.448 0.00 0.00 -0.391 OA +ATOM 4676 CG2 THR A 515 -8.327 72.501 31.221 0.00 0.00 -0.036 C +ATOM 4677 OXT THR A 515 -10.880 74.429 31.518 0.00 0.00 -0.480 OA +ATOM 4678 H THR A 515 -8.251 74.349 34.795 0.00 0.00 0.164 HD +ATOM 4679 HA THR A 515 -8.663 75.236 32.043 0.00 0.00 0.068 H +ATOM 4680 HB THR A 515 -8.143 72.531 33.329 0.00 0.00 0.063 H +ATOM 4681 HG1 THR A 515 -6.247 72.893 31.955 0.00 0.00 0.211 HD +ATOM 4682 HG21 THR A 515 -7.608 71.698 31.057 0.00 0.00 0.026 H +ATOM 4683 HG22 THR A 515 -9.322 72.057 31.275 0.00 0.00 0.026 H +ATOM 4684 HG23 THR A 515 -8.309 73.202 30.387 0.00 0.00 0.026 H \ No newline at end of file diff --git a/unidock_tools/tests/inputs/Imatinib.sdf b/unidock_tools/tests/inputs/Imatinib.sdf new file mode 100644 index 00000000..a94281c6 --- 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+000014AB00000001 + +> +127.2169 + +> +65.975 + +> +100830 39 18410860958077041852 +10951579 204 18197238974742643908 +11007060 377 18269849622327105530 +11136131 41 18044936770771598434 +11621639 254 13254505501323013082 +12104220 1 18410571777702331213 +12107183 9 18186798084917518398 +12128747 34 18130230354994079454 +12144603 126 17894916257231727846 +12202916 173 18131347506142367149 +13947947 74 18272087151057125825 +15021287 119 16732703852714263934 +15328829 1 17967526866235903152 +15351339 4 18338230471684522579 +15400415 2 17762632689221619973 +15419008 47 17703511077306660712 +15776043 110 17967251962395703306 +15890870 6 18335419046485918677 +16112460 7 18114460063985995098 +19611394 137 18201999945758235216 +21133410 221 17845067714652049024 +21639891 77 18130510820416437024 +21792964 463 17608105478808388188 +21859007 373 18202281416502593174 +23522609 53 17605017917245182908 +23569943 247 16661465382439943786 +3504750 166 18339919432792631702 +42626532 9 17974577093311653163 +5047190 69 18343860034915745032 +5085150 59 18342738516023217790 +6201320 215 18059005086968776344 +6371009 1 18409733936799028949 +9981440 41 18191600661755950473 + +> +720.71 +23.61 +5.87 +1.43 +55.18 +0.71 +-0.37 +0.19 +-5.12 +-14.21 +-2.53 +2.61 +-0.31 +-1.28 + +> +1568.426 + +> +390.1 + +> +2 +5 +10 + +$$$$ diff --git a/unidock_tools/tests/inputs/protein.pdb b/unidock_tools/tests/inputs/protein.pdb new file mode 100644 index 00000000..bdc65a3c --- /dev/null +++ b/unidock_tools/tests/inputs/protein.pdb @@ -0,0 +1,4973 @@ +HEADER TRANSFERASE 27-MAR-15 4ui5 +REMARK 4 4ui5 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +TITLE CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH TA- +TITLE 2 41 +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 1.65 ANGSTROMS +REMARK 200 TEMPERATURE (KELVIN) : 100.00 +REMARK 200 PH : 8.50 +CRYST1 91.100 98.340 118.730 90.00 90.00 90.00 C 2 2 21 16 +MODEL 1 +ATOM 1 CH3 ACE A 951 -18.384 -30.888 -5.280 1.00 0.00 C +ATOM 2 C ACE A 951 -18.239 -29.878 -4.147 1.00 0.00 C +ATOM 3 O ACE A 951 -19.161 -29.718 -3.348 1.00 0.00 O +ATOM 4 1H ACE A 951 -19.260 -30.650 -5.883 1.00 0.00 H +ATOM 5 2H ACE A 951 -17.513 -30.887 -5.935 1.00 0.00 H +ATOM 6 3H ACE A 951 -18.507 -31.891 -4.873 1.00 0.00 H +ATOM 7 N GLY A 952 -17.084 -29.194 -4.091 1.00 28.31 N +ATOM 8 CA GLY A 952 -16.780 -28.149 -3.108 1.00 26.20 C +ATOM 9 C GLY A 952 -17.510 -26.827 -3.404 1.00 24.13 C +ATOM 10 O GLY A 952 -17.552 -25.958 -2.534 1.00 25.12 O +ATOM 11 H1 GLY A 952 -16.384 -29.368 -4.798 1.00 0.00 H +ATOM 12 HA3 GLY A 952 -15.707 -27.957 -3.118 1.00 0.00 H +ATOM 13 HA2 GLY A 952 -17.033 -28.491 -2.104 1.00 0.00 H +ATOM 14 N THR A 953 -18.078 -26.671 -4.612 1.00 19.82 N +ATOM 15 CA THR A 953 -18.896 -25.528 -5.007 1.00 19.66 C +ATOM 16 C THR A 953 -20.345 -25.712 -4.532 1.00 19.73 C +ATOM 17 O THR A 953 -20.909 -26.793 -4.706 1.00 22.56 O +ATOM 18 CB THR A 953 -18.933 -25.374 -6.550 1.00 19.59 C +ATOM 19 CG2 THR A 953 -19.838 -24.255 -7.102 1.00 20.07 C +ATOM 20 OG1 THR A 953 -17.621 -25.138 -7.012 1.00 18.93 O +ATOM 21 H THR A 953 -17.995 -27.409 -5.298 1.00 0.00 H +ATOM 22 HA THR A 953 -18.475 -24.621 -4.576 1.00 0.00 H +ATOM 23 HB THR A 953 -19.256 -26.316 -6.989 1.00 0.00 H +ATOM 24 HG21 THR A 953 -19.718 -24.147 -8.181 1.00 0.00 H +ATOM 25 HG22 THR A 953 -20.896 -24.456 -6.927 1.00 0.00 H +ATOM 26 HG23 THR A 953 -19.601 -23.297 -6.639 1.00 0.00 H +ATOM 27 HG1 THR A 953 -17.664 -24.817 -7.920 1.00 0.00 H +ATOM 28 N ILE A 954 -20.927 -24.625 -4.006 1.00 18.38 N +ATOM 29 CA ILE A 954 -22.365 -24.492 -3.781 1.00 20.74 C +ATOM 30 C ILE A 954 -22.867 -23.254 -4.546 1.00 20.44 C +ATOM 31 O ILE A 954 -22.108 -22.303 -4.750 1.00 19.67 O +ATOM 32 CB ILE A 954 -22.726 -24.359 -2.269 1.00 24.45 C +ATOM 33 CG1 ILE A 954 -22.251 -23.052 -1.585 1.00 25.81 C +ATOM 34 CG2 ILE A 954 -22.263 -25.611 -1.497 1.00 24.54 C +ATOM 35 CD1 ILE A 954 -22.669 -22.917 -0.115 1.00 28.81 C +ATOM 36 H ILE A 954 -20.388 -23.778 -3.886 1.00 0.00 H +ATOM 37 HA ILE A 954 -22.893 -25.358 -4.186 1.00 0.00 H +ATOM 38 HB ILE A 954 -23.816 -24.358 -2.212 1.00 0.00 H +ATOM 39 HG13 ILE A 954 -22.647 -22.182 -2.107 1.00 0.00 H +ATOM 40 HG12 ILE A 954 -21.166 -22.983 -1.654 1.00 0.00 H +ATOM 41 HG21 ILE A 954 -22.666 -25.635 -0.485 1.00 0.00 H +ATOM 42 HG22 ILE A 954 -22.596 -26.523 -1.995 1.00 0.00 H +ATOM 43 HG23 ILE A 954 -21.176 -25.656 -1.422 1.00 0.00 H +ATOM 44 HD11 ILE A 954 -22.655 -21.871 0.195 1.00 0.00 H +ATOM 45 HD12 ILE A 954 -23.678 -23.295 0.051 1.00 0.00 H +ATOM 46 HD13 ILE A 954 -21.990 -23.463 0.540 1.00 0.00 H +ATOM 47 N LEU A 955 -24.143 -23.305 -4.952 1.00 18.38 N +ATOM 48 CA LEU A 955 -24.831 -22.225 -5.651 1.00 18.24 C +ATOM 49 C LEU A 955 -25.885 -21.637 -4.707 1.00 19.05 C +ATOM 50 O LEU A 955 -26.698 -22.388 -4.168 1.00 20.51 O +ATOM 51 CB LEU A 955 -25.485 -22.777 -6.934 1.00 18.03 C +ATOM 52 CG LEU A 955 -24.488 -23.285 -8.001 1.00 19.15 C +ATOM 53 CD1 LEU A 955 -25.231 -23.967 -9.169 1.00 19.05 C +ATOM 54 CD2 LEU A 955 -23.523 -22.182 -8.486 1.00 19.82 C +ATOM 55 H LEU A 955 -24.704 -24.117 -4.739 1.00 0.00 H +ATOM 56 HA LEU A 955 -24.133 -21.435 -5.924 1.00 0.00 H +ATOM 57 HB3 LEU A 955 -26.099 -21.996 -7.379 1.00 0.00 H +ATOM 58 HB2 LEU A 955 -26.171 -23.582 -6.667 1.00 0.00 H +ATOM 59 HG LEU A 955 -23.879 -24.062 -7.537 1.00 0.00 H +ATOM 60 HD11 LEU A 955 -24.809 -24.952 -9.374 1.00 0.00 H +ATOM 61 HD12 LEU A 955 -26.290 -24.111 -8.951 1.00 0.00 H +ATOM 62 HD13 LEU A 955 -25.180 -23.394 -10.092 1.00 0.00 H +ATOM 63 HD21 LEU A 955 -23.379 -22.198 -9.565 1.00 0.00 H +ATOM 64 HD22 LEU A 955 -23.874 -21.183 -8.225 1.00 0.00 H +ATOM 65 HD23 LEU A 955 -22.539 -22.312 -8.034 1.00 0.00 H +ATOM 66 N ILE A 956 -25.840 -20.309 -4.528 1.00 18.84 N +ATOM 67 CA ILE A 956 -26.719 -19.566 -3.627 1.00 19.78 C +ATOM 68 C ILE A 956 -27.502 -18.543 -4.465 1.00 19.96 C +ATOM 69 O ILE A 956 -26.910 -17.571 -4.935 1.00 18.56 O +ATOM 70 CB ILE A 956 -25.895 -18.808 -2.536 1.00 21.10 C +ATOM 71 CG1 ILE A 956 -24.980 -19.748 -1.714 1.00 23.59 C +ATOM 72 CG2 ILE A 956 -26.762 -17.935 -1.600 1.00 21.01 C +ATOM 73 CD1 ILE A 956 -25.696 -20.900 -0.989 1.00 24.82 C +ATOM 74 H ILE A 956 -25.130 -19.766 -5.002 1.00 0.00 H +ATOM 75 HA ILE A 956 -27.435 -20.227 -3.136 1.00 0.00 H +ATOM 76 HB ILE A 956 -25.214 -18.125 -3.045 1.00 0.00 H +ATOM 77 HG13 ILE A 956 -24.416 -19.161 -0.987 1.00 0.00 H +ATOM 78 HG12 ILE A 956 -24.223 -20.175 -2.372 1.00 0.00 H +ATOM 79 HG21 ILE A 956 -26.150 -17.463 -0.831 1.00 0.00 H +ATOM 80 HG22 ILE A 956 -27.262 -17.129 -2.137 1.00 0.00 H +ATOM 81 HG23 ILE A 956 -27.530 -18.522 -1.097 1.00 0.00 H +ATOM 82 HD11 ILE A 956 -25.277 -21.052 0.005 1.00 0.00 H +ATOM 83 HD12 ILE A 956 -26.764 -20.718 -0.868 1.00 0.00 H +ATOM 84 HD13 ILE A 956 -25.582 -21.835 -1.538 1.00 0.00 H +ATOM 85 N ASP A 957 -28.815 -18.781 -4.637 1.00 20.11 N +ATOM 86 CA ASP A 957 -29.731 -17.899 -5.372 1.00 21.69 C +ATOM 87 C ASP A 957 -29.847 -16.523 -4.698 1.00 21.00 C +ATOM 88 O ASP A 957 -30.080 -16.457 -3.489 1.00 22.37 O +ATOM 89 CB ASP A 957 -31.163 -18.462 -5.585 1.00 24.88 C +ATOM 90 CG ASP A 957 -31.302 -19.857 -6.208 1.00 28.31 C +ATOM 91 OD1 ASP A 957 -30.307 -20.608 -6.277 1.00 29.70 O +ATOM 92 OD2 ASP A 957 -32.451 -20.178 -6.584 1.00 33.48 O1- +ATOM 93 H ASP A 957 -29.234 -19.603 -4.221 1.00 0.00 H +ATOM 94 HA ASP A 957 -29.298 -17.755 -6.363 1.00 0.00 H +ATOM 95 HB3 ASP A 957 -31.698 -17.766 -6.232 1.00 0.00 H +ATOM 96 HB2 ASP A 957 -31.684 -18.486 -4.627 1.00 0.00 H +ATOM 97 N LEU A 958 -29.720 -15.461 -5.506 1.00 20.64 N +ATOM 98 CA LEU A 958 -29.961 -14.081 -5.095 1.00 20.36 C +ATOM 99 C LEU A 958 -31.429 -13.733 -5.372 1.00 20.93 C +ATOM 100 O LEU A 958 -31.925 -14.033 -6.458 1.00 21.79 O +ATOM 101 CB LEU A 958 -29.030 -13.135 -5.884 1.00 21.52 C +ATOM 102 CG LEU A 958 -27.521 -13.335 -5.634 1.00 23.14 C +ATOM 103 CD1 LEU A 958 -26.683 -12.510 -6.634 1.00 25.30 C +ATOM 104 CD2 LEU A 958 -27.133 -13.056 -4.165 1.00 26.46 C +ATOM 105 H LEU A 958 -29.523 -15.600 -6.489 1.00 0.00 H +ATOM 106 HA LEU A 958 -29.767 -13.970 -4.028 1.00 0.00 H +ATOM 107 HB3 LEU A 958 -29.280 -12.102 -5.641 1.00 0.00 H +ATOM 108 HB2 LEU A 958 -29.227 -13.255 -6.950 1.00 0.00 H +ATOM 109 HG LEU A 958 -27.292 -14.382 -5.838 1.00 0.00 H +ATOM 110 HD11 LEU A 958 -26.001 -13.157 -7.186 1.00 0.00 H +ATOM 111 HD12 LEU A 958 -27.303 -11.996 -7.369 1.00 0.00 H +ATOM 112 HD13 LEU A 958 -26.079 -11.747 -6.147 1.00 0.00 H +ATOM 113 HD21 LEU A 958 -26.285 -12.379 -4.070 1.00 0.00 H +ATOM 114 HD22 LEU A 958 -27.951 -12.609 -3.600 1.00 0.00 H +ATOM 115 HD23 LEU A 958 -26.861 -13.984 -3.660 1.00 0.00 H +ATOM 116 N SER A 959 -32.088 -13.082 -4.402 1.00 21.00 N +ATOM 117 CA SER A 959 -33.456 -12.572 -4.534 1.00 22.10 C +ATOM 118 C SER A 959 -33.520 -11.446 -5.592 1.00 20.73 C +ATOM 119 O SER A 959 -32.623 -10.605 -5.588 1.00 20.64 O +ATOM 120 CB SER A 959 -33.894 -12.049 -3.150 1.00 23.44 C +ATOM 121 OG SER A 959 -35.203 -11.512 -3.180 1.00 26.33 O +ATOM 122 H SER A 959 -31.610 -12.856 -3.540 1.00 0.00 H +ATOM 123 HA SER A 959 -34.093 -13.415 -4.792 1.00 0.00 H +ATOM 124 HB3 SER A 959 -33.212 -11.277 -2.791 1.00 0.00 H +ATOM 125 HB2 SER A 959 -33.872 -12.858 -2.419 1.00 0.00 H +ATOM 126 HG SER A 959 -35.446 -11.246 -2.289 1.00 0.00 H +ATOM 127 N PRO A 960 -34.577 -11.403 -6.440 1.00 21.22 N +ATOM 128 CA PRO A 960 -34.878 -10.238 -7.303 1.00 21.64 C +ATOM 129 C PRO A 960 -34.890 -8.855 -6.621 1.00 23.20 C +ATOM 130 O PRO A 960 -34.530 -7.870 -7.264 1.00 22.51 O +ATOM 131 CB PRO A 960 -36.243 -10.576 -7.920 1.00 22.64 C +ATOM 132 CG PRO A 960 -36.273 -12.093 -7.942 1.00 23.59 C +ATOM 133 CD PRO A 960 -35.552 -12.472 -6.655 1.00 23.15 C +ATOM 134 HA PRO A 960 -34.132 -10.235 -8.091 1.00 0.00 H +ATOM 135 HB3 PRO A 960 -36.373 -10.148 -8.915 1.00 0.00 H +ATOM 136 HB2 PRO A 960 -37.055 -10.207 -7.290 1.00 0.00 H +ATOM 137 HG3 PRO A 960 -35.697 -12.447 -8.799 1.00 0.00 H +ATOM 138 HG2 PRO A 960 -37.277 -12.510 -8.015 1.00 0.00 H +ATOM 139 HD2 PRO A 960 -36.245 -12.496 -5.813 1.00 0.00 H +ATOM 140 HD3 PRO A 960 -35.089 -13.453 -6.761 1.00 0.00 H +ATOM 141 N ASP A 961 -35.268 -8.822 -5.332 1.00 24.14 N +ATOM 142 CA ASP A 961 -35.297 -7.633 -4.472 1.00 26.94 C +ATOM 143 C ASP A 961 -33.908 -7.200 -3.959 1.00 25.45 C +ATOM 144 O ASP A 961 -33.793 -6.087 -3.448 1.00 31.09 O +ATOM 145 CB ASP A 961 -36.264 -7.803 -3.273 1.00 29.38 C +ATOM 146 CG ASP A 961 -37.666 -8.308 -3.634 1.00 33.78 C +ATOM 147 OD1 ASP A 961 -38.133 -7.996 -4.752 1.00 40.13 O +ATOM 148 OD2 ASP A 961 -38.281 -8.937 -2.745 1.00 41.81 O1- +ATOM 149 H ASP A 961 -35.558 -9.682 -4.887 1.00 0.00 H +ATOM 150 HA ASP A 961 -35.672 -6.804 -5.075 1.00 0.00 H +ATOM 151 HB3 ASP A 961 -36.373 -6.859 -2.737 1.00 0.00 H +ATOM 152 HB2 ASP A 961 -35.822 -8.519 -2.578 1.00 0.00 H +ATOM 153 N ASP A 962 -32.885 -8.063 -4.095 1.00 24.09 N +ATOM 154 CA ASP A 962 -31.502 -7.793 -3.701 1.00 24.88 C +ATOM 155 C ASP A 962 -30.860 -6.811 -4.699 1.00 25.01 C +ATOM 156 O ASP A 962 -30.996 -6.994 -5.909 1.00 22.84 O +ATOM 157 CB ASP A 962 -30.694 -9.116 -3.614 1.00 26.58 C +ATOM 158 CG ASP A 962 -29.352 -9.050 -2.874 1.00 31.12 C +ATOM 159 OD1 ASP A 962 -28.915 -7.941 -2.495 1.00 35.44 O +ATOM 160 OD2 ASP A 962 -28.766 -10.140 -2.701 1.00 33.00 O1- +ATOM 161 H ASP A 962 -33.046 -8.951 -4.551 1.00 0.00 H +ATOM 162 HA ASP A 962 -31.529 -7.336 -2.711 1.00 0.00 H +ATOM 163 HB3 ASP A 962 -30.490 -9.485 -4.620 1.00 0.00 H +ATOM 164 HB2 ASP A 962 -31.308 -9.859 -3.106 1.00 0.00 H +ATOM 165 N LYS A 963 -30.124 -5.822 -4.165 1.00 22.48 N +ATOM 166 CA LYS A 963 -29.282 -4.887 -4.916 1.00 22.93 C +ATOM 167 C LYS A 963 -28.191 -5.587 -5.754 1.00 19.65 C +ATOM 168 O LYS A 963 -27.810 -5.060 -6.798 1.00 19.32 O +ATOM 169 CB LYS A 963 -28.664 -3.866 -3.930 1.00 27.02 C +ATOM 170 CG LYS A 963 -27.561 -4.430 -3.006 1.00 31.69 C +ATOM 171 CD LYS A 963 -27.023 -3.411 -1.994 1.00 34.35 C +ATOM 172 CE LYS A 963 -25.876 -4.002 -1.161 1.00 37.76 C +ATOM 173 NZ LYS A 963 -25.312 -3.016 -0.225 1.00 43.10 N1+ +ATOM 174 H LYS A 963 -30.064 -5.750 -3.158 1.00 0.00 H +ATOM 175 HA LYS A 963 -29.935 -4.346 -5.604 1.00 0.00 H +ATOM 176 HB3 LYS A 963 -29.458 -3.418 -3.331 1.00 0.00 H +ATOM 177 HB2 LYS A 963 -28.232 -3.046 -4.505 1.00 0.00 H +ATOM 178 HG3 LYS A 963 -26.719 -4.778 -3.603 1.00 0.00 H +ATOM 179 HG2 LYS A 963 -27.934 -5.305 -2.474 1.00 0.00 H +ATOM 180 HD3 LYS A 963 -27.832 -3.091 -1.335 1.00 0.00 H +ATOM 181 HD2 LYS A 963 -26.679 -2.521 -2.522 1.00 0.00 H +ATOM 182 HE3 LYS A 963 -25.076 -4.350 -1.815 1.00 0.00 H +ATOM 183 HE2 LYS A 963 -26.224 -4.865 -0.593 1.00 0.00 H +ATOM 184 HZ1 LYS A 963 -24.547 -3.451 0.276 1.00 0.00 H +ATOM 185 HZ2 LYS A 963 -24.965 -2.218 -0.738 1.00 0.00 H +ATOM 186 HZ3 LYS A 963 -26.022 -2.720 0.429 1.00 0.00 H +ATOM 187 N GLU A 964 -27.710 -6.749 -5.276 1.00 20.55 N +ATOM 188 CA GLU A 964 -26.655 -7.534 -5.909 1.00 20.53 C +ATOM 189 C GLU A 964 -27.165 -8.330 -7.126 1.00 19.69 C +ATOM 190 O GLU A 964 -26.424 -8.454 -8.098 1.00 19.83 O +ATOM 191 CB GLU A 964 -25.982 -8.411 -4.837 1.00 23.97 C +ATOM 192 CG GLU A 964 -24.674 -9.075 -5.311 1.00 25.05 C +ATOM 193 CD GLU A 964 -23.921 -9.825 -4.210 1.00 27.97 C +ATOM 194 OE1 GLU A 964 -24.363 -9.795 -3.041 1.00 27.77 O +ATOM 195 OE2 GLU A 964 -22.878 -10.416 -4.560 1.00 26.70 O1- +ATOM 196 H GLU A 964 -28.077 -7.116 -4.407 1.00 0.00 H +ATOM 197 HA GLU A 964 -25.901 -6.833 -6.269 1.00 0.00 H +ATOM 198 HB3 GLU A 964 -26.679 -9.181 -4.502 1.00 0.00 H +ATOM 199 HB2 GLU A 964 -25.777 -7.793 -3.961 1.00 0.00 H +ATOM 200 HG3 GLU A 964 -24.003 -8.314 -5.711 1.00 0.00 H +ATOM 201 HG2 GLU A 964 -24.871 -9.769 -6.128 1.00 0.00 H +ATOM 202 N PHE A 965 -28.435 -8.777 -7.091 1.00 17.44 N +ATOM 203 CA PHE A 965 -29.154 -9.313 -8.252 1.00 17.74 C +ATOM 204 C PHE A 965 -29.368 -8.227 -9.320 1.00 17.04 C +ATOM 205 O PHE A 965 -29.092 -8.467 -10.494 1.00 15.85 O +ATOM 206 CB PHE A 965 -30.499 -9.919 -7.789 1.00 17.29 C +ATOM 207 CG PHE A 965 -31.384 -10.544 -8.859 1.00 16.71 C +ATOM 208 CD1 PHE A 965 -32.175 -9.740 -9.708 1.00 18.33 C +ATOM 209 CD2 PHE A 965 -31.345 -11.936 -9.085 1.00 18.17 C +ATOM 210 CE1 PHE A 965 -32.932 -10.325 -10.712 1.00 19.23 C +ATOM 211 CE2 PHE A 965 -32.103 -12.500 -10.101 1.00 18.88 C +ATOM 212 CZ PHE A 965 -32.890 -11.697 -10.914 1.00 19.06 C +ATOM 213 H PHE A 965 -28.988 -8.627 -6.259 1.00 0.00 H +ATOM 214 HA PHE A 965 -28.549 -10.110 -8.688 1.00 0.00 H +ATOM 215 HB3 PHE A 965 -31.093 -9.153 -7.292 1.00 0.00 H +ATOM 216 HB2 PHE A 965 -30.308 -10.674 -7.029 1.00 0.00 H +ATOM 217 HD1 PHE A 965 -32.215 -8.669 -9.568 1.00 0.00 H +ATOM 218 HD2 PHE A 965 -30.736 -12.570 -8.461 1.00 0.00 H +ATOM 219 HE1 PHE A 965 -33.557 -9.706 -11.335 1.00 0.00 H +ATOM 220 HE2 PHE A 965 -32.074 -13.566 -10.267 1.00 0.00 H +ATOM 221 HZ PHE A 965 -33.469 -12.141 -11.709 1.00 0.00 H +ATOM 222 N GLN A 966 -29.861 -7.060 -8.873 1.00 17.39 N +ATOM 223 CA GLN A 966 -30.217 -5.913 -9.704 1.00 17.28 C +ATOM 224 C GLN A 966 -29.032 -5.298 -10.462 1.00 15.81 C +ATOM 225 O GLN A 966 -29.194 -4.972 -11.635 1.00 16.72 O +ATOM 226 CB GLN A 966 -30.945 -4.864 -8.843 1.00 19.80 C +ATOM 227 CG GLN A 966 -32.360 -5.311 -8.422 1.00 20.94 C +ATOM 228 CD GLN A 966 -32.981 -4.433 -7.333 1.00 25.54 C +ATOM 229 NE2 GLN A 966 -34.074 -4.912 -6.738 1.00 28.67 N +ATOM 230 OE1 GLN A 966 -32.501 -3.341 -7.036 1.00 26.66 O +ATOM 231 H GLN A 966 -30.065 -6.964 -7.887 1.00 0.00 H +ATOM 232 HA GLN A 966 -30.917 -6.276 -10.459 1.00 0.00 H +ATOM 233 HB3 GLN A 966 -31.023 -3.920 -9.385 1.00 0.00 H +ATOM 234 HB2 GLN A 966 -30.341 -4.655 -7.959 1.00 0.00 H +ATOM 235 HG3 GLN A 966 -32.338 -6.337 -8.056 1.00 0.00 H +ATOM 236 HG2 GLN A 966 -33.021 -5.311 -9.289 1.00 0.00 H +ATOM 237 HE22 GLN A 966 -34.543 -4.375 -6.019 1.00 0.00 H +ATOM 238 HE21 GLN A 966 -34.434 -5.823 -6.991 1.00 0.00 H +ATOM 239 N SER A 967 -27.868 -5.183 -9.803 1.00 15.28 N +ATOM 240 CA SER A 967 -26.630 -4.685 -10.406 1.00 15.97 C +ATOM 241 C SER A 967 -26.018 -5.655 -11.437 1.00 16.10 C +ATOM 242 O SER A 967 -25.497 -5.186 -12.450 1.00 16.21 O +ATOM 243 CB SER A 967 -25.639 -4.274 -9.298 1.00 16.48 C +ATOM 244 OG SER A 967 -25.116 -5.382 -8.590 1.00 19.07 O +ATOM 245 H SER A 967 -27.818 -5.456 -8.831 1.00 0.00 H +ATOM 246 HA SER A 967 -26.888 -3.773 -10.948 1.00 0.00 H +ATOM 247 HB3 SER A 967 -26.115 -3.591 -8.593 1.00 0.00 H +ATOM 248 HB2 SER A 967 -24.802 -3.729 -9.735 1.00 0.00 H +ATOM 249 HG SER A 967 -25.805 -5.736 -8.022 1.00 0.00 H +ATOM 250 N VAL A 968 -26.125 -6.974 -11.191 1.00 15.38 N +ATOM 251 CA VAL A 968 -25.669 -8.015 -12.116 1.00 15.35 C +ATOM 252 C VAL A 968 -26.591 -8.134 -13.348 1.00 15.30 C +ATOM 253 O VAL A 968 -26.067 -8.293 -14.451 1.00 14.62 O +ATOM 254 CB VAL A 968 -25.507 -9.394 -11.409 1.00 15.62 C +ATOM 255 CG1 VAL A 968 -25.265 -10.590 -12.355 1.00 15.98 C +ATOM 256 CG2 VAL A 968 -24.355 -9.346 -10.388 1.00 15.67 C +ATOM 257 H VAL A 968 -26.561 -7.292 -10.337 1.00 0.00 H +ATOM 258 HA VAL A 968 -24.683 -7.721 -12.482 1.00 0.00 H +ATOM 259 HB VAL A 968 -26.424 -9.598 -10.852 1.00 0.00 H +ATOM 260 HG11 VAL A 968 -25.042 -11.499 -11.795 1.00 0.00 H +ATOM 261 HG12 VAL A 968 -26.131 -10.809 -12.978 1.00 0.00 H +ATOM 262 HG13 VAL A 968 -24.419 -10.398 -13.015 1.00 0.00 H +ATOM 263 HG21 VAL A 968 -24.326 -10.255 -9.788 1.00 0.00 H +ATOM 264 HG22 VAL A 968 -23.390 -9.249 -10.885 1.00 0.00 H +ATOM 265 HG23 VAL A 968 -24.444 -8.504 -9.702 1.00 0.00 H +ATOM 266 N GLU A 969 -27.921 -7.990 -13.163 1.00 15.54 N +ATOM 267 CA GLU A 969 -28.877 -7.887 -14.269 1.00 15.76 C +ATOM 268 C GLU A 969 -28.712 -6.593 -15.085 1.00 15.87 C +ATOM 269 O GLU A 969 -28.814 -6.661 -16.305 1.00 15.59 O +ATOM 270 CB GLU A 969 -30.342 -8.134 -13.827 1.00 17.63 C +ATOM 271 CG GLU A 969 -31.364 -7.857 -14.964 1.00 20.17 C +ATOM 272 CD GLU A 969 -32.792 -8.340 -14.732 1.00 23.28 C +ATOM 273 OE1 GLU A 969 -33.099 -8.793 -13.610 1.00 24.30 O +ATOM 274 OE2 GLU A 969 -33.569 -8.242 -15.707 1.00 22.69 O1- +ATOM 275 H GLU A 969 -28.293 -7.883 -12.228 1.00 0.00 H +ATOM 276 HA GLU A 969 -28.644 -8.707 -14.949 1.00 0.00 H +ATOM 277 HB3 GLU A 969 -30.579 -7.516 -12.960 1.00 0.00 H +ATOM 278 HB2 GLU A 969 -30.436 -9.169 -13.497 1.00 0.00 H +ATOM 279 HG3 GLU A 969 -31.015 -8.317 -15.888 1.00 0.00 H +ATOM 280 HG2 GLU A 969 -31.428 -6.786 -15.160 1.00 0.00 H +ATOM 281 N GLU A 970 -28.455 -5.449 -14.427 1.00 15.81 N +ATOM 282 CA GLU A 970 -28.288 -4.161 -15.103 1.00 17.18 C +ATOM 283 C GLU A 970 -27.091 -4.153 -16.068 1.00 16.41 C +ATOM 284 O GLU A 970 -27.246 -3.695 -17.197 1.00 15.53 O +ATOM 285 CB GLU A 970 -28.235 -3.015 -14.069 1.00 18.55 C +ATOM 286 CG GLU A 970 -28.133 -1.588 -14.655 1.00 20.32 C +ATOM 287 CD GLU A 970 -29.302 -1.216 -15.574 1.00 24.74 C +ATOM 288 OE1 GLU A 970 -30.455 -1.510 -15.183 1.00 28.42 O +ATOM 289 OE2 GLU A 970 -29.026 -0.648 -16.652 1.00 26.40 O1- +ATOM 290 H GLU A 970 -28.399 -5.443 -13.417 1.00 0.00 H +ATOM 291 HA GLU A 970 -29.182 -4.021 -15.712 1.00 0.00 H +ATOM 292 HB3 GLU A 970 -27.390 -3.176 -13.398 1.00 0.00 H +ATOM 293 HB2 GLU A 970 -29.120 -3.067 -13.435 1.00 0.00 H +ATOM 294 HG3 GLU A 970 -27.198 -1.466 -15.200 1.00 0.00 H +ATOM 295 HG2 GLU A 970 -28.103 -0.865 -13.840 1.00 0.00 H +ATOM 296 N GLU A 971 -25.955 -4.725 -15.634 1.00 16.75 N +ATOM 297 CA GLU A 971 -24.761 -4.902 -16.459 1.00 17.36 C +ATOM 298 C GLU A 971 -24.949 -5.948 -17.576 1.00 16.66 C +ATOM 299 O GLU A 971 -24.383 -5.777 -18.653 1.00 17.07 O +ATOM 300 CB GLU A 971 -23.568 -5.227 -15.534 1.00 18.43 C +ATOM 301 CG GLU A 971 -22.182 -5.300 -16.214 1.00 22.26 C +ATOM 302 CD GLU A 971 -21.668 -3.988 -16.816 1.00 23.74 C +ATOM 303 OE1 GLU A 971 -22.265 -2.923 -16.550 1.00 22.05 O +ATOM 304 OE2 GLU A 971 -20.634 -4.062 -17.512 1.00 27.17 O1- +ATOM 305 H GLU A 971 -25.908 -5.087 -14.691 1.00 0.00 H +ATOM 306 HA GLU A 971 -24.574 -3.947 -16.951 1.00 0.00 H +ATOM 307 HB3 GLU A 971 -23.756 -6.179 -15.036 1.00 0.00 H +ATOM 308 HB2 GLU A 971 -23.523 -4.491 -14.730 1.00 0.00 H +ATOM 309 HG3 GLU A 971 -22.173 -6.070 -16.984 1.00 0.00 H +ATOM 310 HG2 GLU A 971 -21.450 -5.610 -15.474 1.00 0.00 H +ATOM 311 N MET A 972 -25.762 -6.988 -17.324 1.00 15.24 N +ATOM 312 CA MET A 972 -26.155 -8.002 -18.304 1.00 17.36 C +ATOM 313 C MET A 972 -27.007 -7.400 -19.440 1.00 16.41 C +ATOM 314 O MET A 972 -26.658 -7.579 -20.602 1.00 15.10 O +ATOM 315 CB MET A 972 -26.830 -9.172 -17.549 1.00 19.97 C +ATOM 316 CG MET A 972 -27.409 -10.330 -18.374 1.00 22.77 C +ATOM 317 SD MET A 972 -26.198 -11.446 -19.124 1.00 23.65 S +ATOM 318 CE MET A 972 -27.313 -12.771 -19.659 1.00 22.68 C +ATOM 319 H MET A 972 -26.182 -7.072 -16.408 1.00 0.00 H +ATOM 320 HA MET A 972 -25.247 -8.393 -18.766 1.00 0.00 H +ATOM 321 HB3 MET A 972 -27.640 -8.783 -16.941 1.00 0.00 H +ATOM 322 HB2 MET A 972 -26.111 -9.588 -16.842 1.00 0.00 H +ATOM 323 HG3 MET A 972 -28.089 -9.966 -19.141 1.00 0.00 H +ATOM 324 HG2 MET A 972 -28.011 -10.939 -17.700 1.00 0.00 H +ATOM 325 HE1 MET A 972 -26.747 -13.584 -20.110 1.00 0.00 H +ATOM 326 HE2 MET A 972 -27.867 -13.174 -18.812 1.00 0.00 H +ATOM 327 HE3 MET A 972 -28.029 -12.405 -20.392 1.00 0.00 H +ATOM 328 N GLN A 973 -28.070 -6.658 -19.091 1.00 15.15 N +ATOM 329 CA GLN A 973 -28.996 -6.028 -20.036 1.00 15.42 C +ATOM 330 C GLN A 973 -28.368 -4.868 -20.836 1.00 15.31 C +ATOM 331 O GLN A 973 -28.534 -4.833 -22.055 1.00 17.60 O +ATOM 332 CB GLN A 973 -30.261 -5.548 -19.285 1.00 15.87 C +ATOM 333 CG GLN A 973 -31.082 -6.654 -18.583 1.00 16.12 C +ATOM 334 CD GLN A 973 -31.968 -7.515 -19.485 1.00 17.82 C +ATOM 335 NE2 GLN A 973 -32.860 -8.281 -18.856 1.00 18.69 N +ATOM 336 OE1 GLN A 973 -31.850 -7.514 -20.708 1.00 17.16 O +ATOM 337 H GLN A 973 -28.289 -6.539 -18.109 1.00 0.00 H +ATOM 338 HA GLN A 973 -29.294 -6.790 -20.758 1.00 0.00 H +ATOM 339 HB3 GLN A 973 -30.912 -4.990 -19.960 1.00 0.00 H +ATOM 340 HB2 GLN A 973 -29.954 -4.831 -18.521 1.00 0.00 H +ATOM 341 HG3 GLN A 973 -31.726 -6.182 -17.840 1.00 0.00 H +ATOM 342 HG2 GLN A 973 -30.434 -7.333 -18.034 1.00 0.00 H +ATOM 343 HE22 GLN A 973 -33.475 -8.889 -19.381 1.00 0.00 H +ATOM 344 HE21 GLN A 973 -32.938 -8.257 -17.846 1.00 0.00 H +ATOM 345 N SER A 974 -27.668 -3.944 -20.153 1.00 15.69 N +ATOM 346 CA SER A 974 -27.125 -2.710 -20.741 1.00 16.13 C +ATOM 347 C SER A 974 -25.921 -2.895 -21.688 1.00 16.82 C +ATOM 348 O SER A 974 -25.601 -1.952 -22.413 1.00 18.19 O +ATOM 349 CB SER A 974 -26.827 -1.685 -19.626 1.00 17.83 C +ATOM 350 OG SER A 974 -25.673 -2.018 -18.878 1.00 18.57 O +ATOM 351 H SER A 974 -27.566 -4.035 -19.150 1.00 0.00 H +ATOM 352 HA SER A 974 -27.925 -2.282 -21.350 1.00 0.00 H +ATOM 353 HB3 SER A 974 -27.679 -1.589 -18.951 1.00 0.00 H +ATOM 354 HB2 SER A 974 -26.668 -0.697 -20.060 1.00 0.00 H +ATOM 355 HG SER A 974 -25.942 -2.626 -18.180 1.00 0.00 H +ATOM 356 N THR A 975 -25.284 -4.077 -21.678 1.00 15.47 N +ATOM 357 CA THR A 975 -24.147 -4.410 -22.542 1.00 15.68 C +ATOM 358 C THR A 975 -24.553 -5.344 -23.711 1.00 15.38 C +ATOM 359 O THR A 975 -23.678 -5.953 -24.330 1.00 16.36 O +ATOM 360 CB THR A 975 -22.978 -5.029 -21.729 1.00 15.48 C +ATOM 361 CG2 THR A 975 -22.483 -4.138 -20.580 1.00 15.50 C +ATOM 362 OG1 THR A 975 -23.273 -6.327 -21.246 1.00 14.37 O +ATOM 363 H THR A 975 -25.595 -4.805 -21.050 1.00 0.00 H +ATOM 364 HA THR A 975 -23.757 -3.505 -23.011 1.00 0.00 H +ATOM 365 HB THR A 975 -22.124 -5.125 -22.395 1.00 0.00 H +ATOM 366 HG21 THR A 975 -21.706 -4.640 -20.003 1.00 0.00 H +ATOM 367 HG22 THR A 975 -22.050 -3.218 -20.969 1.00 0.00 H +ATOM 368 HG23 THR A 975 -23.278 -3.855 -19.892 1.00 0.00 H +ATOM 369 HG1 THR A 975 -23.726 -6.236 -20.401 1.00 0.00 H +ATOM 370 N VAL A 976 -25.854 -5.389 -24.055 1.00 15.21 N +ATOM 371 CA VAL A 976 -26.332 -6.000 -25.298 1.00 16.34 C +ATOM 372 C VAL A 976 -26.097 -5.047 -26.488 1.00 16.69 C +ATOM 373 O VAL A 976 -26.357 -3.849 -26.370 1.00 17.66 O +ATOM 374 CB VAL A 976 -27.842 -6.379 -25.234 1.00 17.26 C +ATOM 375 CG1 VAL A 976 -28.427 -6.882 -26.575 1.00 16.99 C +ATOM 376 CG2 VAL A 976 -28.087 -7.447 -24.158 1.00 16.74 C +ATOM 377 H VAL A 976 -26.536 -4.874 -23.516 1.00 0.00 H +ATOM 378 HA VAL A 976 -25.770 -6.917 -25.459 1.00 0.00 H +ATOM 379 HB VAL A 976 -28.410 -5.495 -24.941 1.00 0.00 H +ATOM 380 HG11 VAL A 976 -29.417 -7.314 -26.438 1.00 0.00 H +ATOM 381 HG12 VAL A 976 -28.531 -6.080 -27.306 1.00 0.00 H +ATOM 382 HG13 VAL A 976 -27.799 -7.657 -27.015 1.00 0.00 H +ATOM 383 HG21 VAL A 976 -29.145 -7.699 -24.077 1.00 0.00 H +ATOM 384 HG22 VAL A 976 -27.542 -8.361 -24.393 1.00 0.00 H +ATOM 385 HG23 VAL A 976 -27.759 -7.116 -23.174 1.00 0.00 H +ATOM 386 N ARG A 977 -25.631 -5.612 -27.612 1.00 15.59 N +ATOM 387 CA ARG A 977 -25.455 -4.918 -28.886 1.00 15.12 C +ATOM 388 C ARG A 977 -25.816 -5.852 -30.048 1.00 15.86 C +ATOM 389 O ARG A 977 -25.781 -7.076 -29.896 1.00 15.88 O +ATOM 390 CB ARG A 977 -24.010 -4.382 -29.018 1.00 14.98 C +ATOM 391 CG ARG A 977 -22.892 -5.442 -29.107 1.00 14.49 C +ATOM 392 CD ARG A 977 -21.544 -4.799 -29.455 1.00 13.87 C +ATOM 393 NE ARG A 977 -20.467 -5.785 -29.621 1.00 13.65 N +ATOM 394 CZ ARG A 977 -20.187 -6.495 -30.725 1.00 14.61 C +ATOM 395 NH1 ARG A 977 -20.939 -6.400 -31.830 1.00 14.86 N +ATOM 396 NH2 ARG A 977 -19.124 -7.307 -30.722 1.00 15.07 N1+ +ATOM 397 H ARG A 977 -25.432 -6.603 -27.630 1.00 0.00 H +ATOM 398 HA ARG A 977 -26.139 -4.069 -28.931 1.00 0.00 H +ATOM 399 HB3 ARG A 977 -23.796 -3.696 -28.197 1.00 0.00 H +ATOM 400 HB2 ARG A 977 -23.966 -3.772 -29.920 1.00 0.00 H +ATOM 401 HG3 ARG A 977 -23.104 -6.236 -29.821 1.00 0.00 H +ATOM 402 HG2 ARG A 977 -22.823 -5.919 -28.130 1.00 0.00 H +ATOM 403 HD3 ARG A 977 -21.243 -4.214 -28.586 1.00 0.00 H +ATOM 404 HD2 ARG A 977 -21.600 -4.089 -30.280 1.00 0.00 H +ATOM 405 HE ARG A 977 -19.898 -5.940 -28.797 1.00 0.00 H +ATOM 406 HH12 ARG A 977 -20.714 -6.943 -32.649 1.00 0.00 H +ATOM 407 HH11 ARG A 977 -21.771 -5.823 -31.830 1.00 0.00 H +ATOM 408 HH22 ARG A 977 -18.910 -7.881 -31.524 1.00 0.00 H +ATOM 409 HH21 ARG A 977 -18.520 -7.347 -29.907 1.00 0.00 H +ATOM 410 N GLU A 978 -26.087 -5.243 -31.214 1.00 16.98 N +ATOM 411 CA GLU A 978 -26.176 -5.933 -32.501 1.00 19.75 C +ATOM 412 C GLU A 978 -24.793 -6.437 -32.944 1.00 16.88 C +ATOM 413 O GLU A 978 -23.789 -5.775 -32.675 1.00 16.96 O +ATOM 414 CB GLU A 978 -26.756 -4.981 -33.564 1.00 23.40 C +ATOM 415 CG GLU A 978 -28.215 -4.571 -33.290 1.00 26.93 C +ATOM 416 CD GLU A 978 -28.814 -3.715 -34.408 1.00 34.85 C +ATOM 417 OE1 GLU A 978 -28.084 -2.841 -34.926 1.00 35.87 O +ATOM 418 OE2 GLU A 978 -30.001 -3.947 -34.722 1.00 42.99 O1- +ATOM 419 H GLU A 978 -26.096 -4.233 -31.256 1.00 0.00 H +ATOM 420 HA GLU A 978 -26.843 -6.792 -32.393 1.00 0.00 H +ATOM 421 HB3 GLU A 978 -26.701 -5.455 -34.546 1.00 0.00 H +ATOM 422 HB2 GLU A 978 -26.131 -4.088 -33.629 1.00 0.00 H +ATOM 423 HG3 GLU A 978 -28.286 -4.010 -32.359 1.00 0.00 H +ATOM 424 HG2 GLU A 978 -28.829 -5.464 -33.170 1.00 0.00 H +ATOM 425 N HIS A 979 -24.774 -7.592 -33.623 1.00 17.65 N +ATOM 426 CA HIS A 979 -23.553 -8.227 -34.114 1.00 16.72 C +ATOM 427 C HIS A 979 -23.511 -8.258 -35.643 1.00 18.77 C +ATOM 428 O HIS A 979 -24.554 -8.280 -36.299 1.00 18.93 O +ATOM 429 CB HIS A 979 -23.409 -9.630 -33.493 1.00 18.12 C +ATOM 430 CG HIS A 979 -22.785 -9.580 -32.122 1.00 16.50 C +ATOM 431 CD2 HIS A 979 -21.519 -9.916 -31.696 1.00 17.14 C +ATOM 432 ND1 HIS A 979 -23.438 -9.092 -31.002 1.00 16.34 N +ATOM 433 CE1 HIS A 979 -22.563 -9.135 -29.996 1.00 16.48 C +ATOM 434 NE2 HIS A 979 -21.381 -9.625 -30.341 1.00 15.75 N +ATOM 435 H HIS A 979 -25.639 -8.072 -33.830 1.00 0.00 H +ATOM 436 HA HIS A 979 -22.676 -7.650 -33.814 1.00 0.00 H +ATOM 437 HB3 HIS A 979 -22.770 -10.262 -34.110 1.00 0.00 H +ATOM 438 HB2 HIS A 979 -24.373 -10.139 -33.437 1.00 0.00 H +ATOM 439 HD2 HIS A 979 -20.695 -10.323 -32.262 1.00 0.00 H +ATOM 440 HD1 HIS A 979 -24.383 -8.733 -30.955 1.00 0.00 H +ATOM 441 HE1 HIS A 979 -22.780 -8.784 -29.003 1.00 0.00 H +ATOM 442 N ARG A 980 -22.272 -8.259 -36.163 1.00 18.72 N +ATOM 443 CA ARG A 980 -21.907 -8.227 -37.583 1.00 20.04 C +ATOM 444 C ARG A 980 -22.390 -9.440 -38.400 1.00 18.59 C +ATOM 445 O ARG A 980 -22.459 -9.330 -39.624 1.00 17.36 O +ATOM 446 CB ARG A 980 -20.372 -8.093 -37.675 1.00 22.13 C +ATOM 447 CG ARG A 980 -19.839 -6.725 -37.200 1.00 26.14 C +ATOM 448 CD ARG A 980 -18.323 -6.711 -36.942 1.00 29.62 C +ATOM 449 NE ARG A 980 -17.528 -6.938 -38.159 1.00 36.57 N +ATOM 450 CZ ARG A 980 -17.187 -6.018 -39.076 1.00 37.05 C +ATOM 451 NH1 ARG A 980 -17.573 -4.739 -38.962 1.00 37.58 N +ATOM 452 NH2 ARG A 980 -16.443 -6.389 -40.125 1.00 40.30 N1+ +ATOM 453 H ARG A 980 -21.490 -8.260 -35.526 1.00 0.00 H +ATOM 454 HA ARG A 980 -22.368 -7.337 -38.014 1.00 0.00 H +ATOM 455 HB3 ARG A 980 -20.033 -8.252 -38.700 1.00 0.00 H +ATOM 456 HB2 ARG A 980 -19.921 -8.893 -37.084 1.00 0.00 H +ATOM 457 HG3 ARG A 980 -20.338 -6.380 -36.294 1.00 0.00 H +ATOM 458 HG2 ARG A 980 -20.088 -5.996 -37.971 1.00 0.00 H +ATOM 459 HD3 ARG A 980 -18.093 -7.565 -36.304 1.00 0.00 H +ATOM 460 HD2 ARG A 980 -18.000 -5.833 -36.384 1.00 0.00 H +ATOM 461 HE ARG A 980 -17.253 -7.896 -38.324 1.00 0.00 H +ATOM 462 HH12 ARG A 980 -17.317 -4.058 -39.662 1.00 0.00 H +ATOM 463 HH11 ARG A 980 -18.144 -4.453 -38.180 1.00 0.00 H +ATOM 464 HH22 ARG A 980 -16.176 -5.714 -40.828 1.00 0.00 H +ATOM 465 HH21 ARG A 980 -16.139 -7.347 -40.225 1.00 0.00 H +ATOM 466 N ASP A 981 -22.726 -10.554 -37.728 1.00 17.44 N +ATOM 467 CA ASP A 981 -23.265 -11.770 -38.344 1.00 17.47 C +ATOM 468 C ASP A 981 -24.787 -11.693 -38.609 1.00 18.33 C +ATOM 469 O ASP A 981 -25.327 -12.611 -39.225 1.00 18.13 O +ATOM 470 CB ASP A 981 -22.913 -13.039 -37.530 1.00 17.12 C +ATOM 471 CG ASP A 981 -23.360 -13.082 -36.059 1.00 16.66 C +ATOM 472 OD1 ASP A 981 -24.035 -12.139 -35.589 1.00 16.96 O +ATOM 473 OD2 ASP A 981 -23.037 -14.102 -35.416 1.00 18.38 O1- +ATOM 474 H ASP A 981 -22.673 -10.566 -36.719 1.00 0.00 H +ATOM 475 HA ASP A 981 -22.795 -11.888 -39.322 1.00 0.00 H +ATOM 476 HB3 ASP A 981 -21.828 -13.139 -37.537 1.00 0.00 H +ATOM 477 HB2 ASP A 981 -23.311 -13.906 -38.051 1.00 0.00 H +ATOM 478 N GLY A 982 -25.454 -10.630 -38.122 1.00 18.65 N +ATOM 479 CA GLY A 982 -26.901 -10.445 -38.216 1.00 18.97 C +ATOM 480 C GLY A 982 -27.665 -11.268 -37.163 1.00 18.90 C +ATOM 481 O GLY A 982 -28.882 -11.401 -37.285 1.00 21.53 O +ATOM 482 H GLY A 982 -24.939 -9.919 -37.621 1.00 0.00 H +ATOM 483 HA3 GLY A 982 -27.256 -10.704 -39.215 1.00 0.00 H +ATOM 484 HA2 GLY A 982 -27.125 -9.389 -38.063 1.00 0.00 H +ATOM 485 N GLY A 983 -26.973 -11.823 -36.151 1.00 17.97 N +ATOM 486 CA GLY A 983 -27.569 -12.668 -35.120 1.00 18.69 C +ATOM 487 C GLY A 983 -27.415 -14.162 -35.445 1.00 19.10 C +ATOM 488 O GLY A 983 -28.181 -14.957 -34.909 1.00 19.54 O +ATOM 489 H GLY A 983 -25.971 -11.683 -36.099 1.00 0.00 H +ATOM 490 HA3 GLY A 983 -28.623 -12.432 -34.966 1.00 0.00 H +ATOM 491 HA2 GLY A 983 -27.073 -12.460 -34.175 1.00 0.00 H +ATOM 492 N HIS A 984 -26.470 -14.562 -36.317 1.00 18.84 N +ATOM 493 CA HIS A 984 -26.260 -15.961 -36.710 1.00 20.01 C +ATOM 494 C HIS A 984 -25.793 -16.867 -35.554 1.00 19.41 C +ATOM 495 O HIS A 984 -26.352 -17.952 -35.398 1.00 19.54 O +ATOM 496 CB HIS A 984 -25.286 -16.045 -37.900 1.00 21.21 C +ATOM 497 CG HIS A 984 -25.193 -17.408 -38.544 1.00 23.45 C +ATOM 498 CD2 HIS A 984 -25.994 -18.036 -39.472 1.00 24.95 C +ATOM 499 ND1 HIS A 984 -24.170 -18.301 -38.273 1.00 26.11 N +ATOM 500 CE1 HIS A 984 -24.392 -19.393 -39.008 1.00 26.15 C +ATOM 501 NE2 HIS A 984 -25.485 -19.305 -39.758 1.00 25.73 N +ATOM 502 H HIS A 984 -25.865 -13.876 -36.746 1.00 0.00 H +ATOM 503 HA HIS A 984 -27.227 -16.335 -37.056 1.00 0.00 H +ATOM 504 HB3 HIS A 984 -24.285 -15.770 -37.571 1.00 0.00 H +ATOM 505 HB2 HIS A 984 -25.571 -15.329 -38.670 1.00 0.00 H +ATOM 506 HD2 HIS A 984 -26.896 -17.678 -39.946 1.00 0.00 H +ATOM 507 HD1 HIS A 984 -23.383 -18.156 -37.649 1.00 0.00 H +ATOM 508 HE1 HIS A 984 -23.748 -20.260 -38.993 1.00 0.00 H +ATOM 509 N ALA A 985 -24.785 -16.420 -34.786 1.00 17.36 N +ATOM 510 CA ALA A 985 -24.163 -17.209 -33.723 1.00 18.34 C +ATOM 511 C ALA A 985 -24.971 -17.234 -32.417 1.00 17.59 C +ATOM 512 O ALA A 985 -25.121 -18.308 -31.840 1.00 19.71 O +ATOM 513 CB ALA A 985 -22.739 -16.699 -33.466 1.00 17.93 C +ATOM 514 H ALA A 985 -24.359 -15.521 -34.982 1.00 0.00 H +ATOM 515 HA ALA A 985 -24.074 -18.236 -34.076 1.00 0.00 H +ATOM 516 HB1 ALA A 985 -22.234 -17.304 -32.712 1.00 0.00 H +ATOM 517 HB2 ALA A 985 -22.135 -16.739 -34.372 1.00 0.00 H +ATOM 518 HB3 ALA A 985 -22.742 -15.666 -33.119 1.00 0.00 H +ATOM 519 N GLY A 986 -25.453 -16.066 -31.964 1.00 17.62 N +ATOM 520 CA GLY A 986 -26.097 -15.909 -30.659 1.00 16.98 C +ATOM 521 C GLY A 986 -27.609 -15.657 -30.759 1.00 17.24 C +ATOM 522 O GLY A 986 -28.265 -15.597 -29.721 1.00 17.39 O +ATOM 523 H GLY A 986 -25.286 -15.219 -32.494 1.00 0.00 H +ATOM 524 HA3 GLY A 986 -25.633 -15.063 -30.159 1.00 0.00 H +ATOM 525 HA2 GLY A 986 -25.923 -16.766 -30.007 1.00 0.00 H +ATOM 526 N GLY A 987 -28.177 -15.513 -31.965 1.00 16.71 N +ATOM 527 CA GLY A 987 -29.604 -15.256 -32.163 1.00 17.06 C +ATOM 528 C GLY A 987 -29.897 -13.755 -32.273 1.00 16.95 C +ATOM 529 O GLY A 987 -29.033 -12.909 -32.038 1.00 17.32 O +ATOM 530 H GLY A 987 -27.605 -15.568 -32.796 1.00 0.00 H +ATOM 531 HA3 GLY A 987 -30.197 -15.662 -31.346 1.00 0.00 H +ATOM 532 HA2 GLY A 987 -29.926 -15.757 -33.074 1.00 0.00 H +ATOM 533 N ILE A 988 -31.152 -13.447 -32.632 1.00 18.28 N +ATOM 534 CA ILE A 988 -31.679 -12.092 -32.805 1.00 18.86 C +ATOM 535 C ILE A 988 -32.469 -11.693 -31.543 1.00 19.46 C +ATOM 536 O ILE A 988 -33.474 -12.333 -31.234 1.00 20.42 O +ATOM 537 CB ILE A 988 -32.601 -12.030 -34.064 1.00 20.57 C +ATOM 538 CG1 ILE A 988 -31.765 -12.215 -35.354 1.00 21.63 C +ATOM 539 CG2 ILE A 988 -33.464 -10.753 -34.174 1.00 22.03 C +ATOM 540 CD1 ILE A 988 -32.602 -12.496 -36.611 1.00 23.38 C +ATOM 541 H ILE A 988 -31.809 -14.196 -32.807 1.00 0.00 H +ATOM 542 HA ILE A 988 -30.860 -11.384 -32.947 1.00 0.00 H +ATOM 543 HB ILE A 988 -33.291 -12.874 -34.006 1.00 0.00 H +ATOM 544 HG13 ILE A 988 -31.057 -13.035 -35.233 1.00 0.00 H +ATOM 545 HG12 ILE A 988 -31.154 -11.327 -35.519 1.00 0.00 H +ATOM 546 HG21 ILE A 988 -34.042 -10.737 -35.097 1.00 0.00 H +ATOM 547 HG22 ILE A 988 -34.190 -10.683 -33.367 1.00 0.00 H +ATOM 548 HG23 ILE A 988 -32.847 -9.854 -34.157 1.00 0.00 H +ATOM 549 HD11 ILE A 988 -32.008 -13.014 -37.363 1.00 0.00 H +ATOM 550 HD12 ILE A 988 -33.467 -13.121 -36.388 1.00 0.00 H +ATOM 551 HD13 ILE A 988 -32.960 -11.570 -37.061 1.00 0.00 H +ATOM 552 N PHE A 989 -31.992 -10.653 -30.840 1.00 17.83 N +ATOM 553 CA PHE A 989 -32.559 -10.152 -29.583 1.00 18.40 C +ATOM 554 C PHE A 989 -31.963 -8.776 -29.252 1.00 18.34 C +ATOM 555 O PHE A 989 -30.816 -8.499 -29.608 1.00 19.79 O +ATOM 556 CB PHE A 989 -32.323 -11.159 -28.425 1.00 17.94 C +ATOM 557 CG PHE A 989 -30.876 -11.350 -28.004 1.00 16.96 C +ATOM 558 CD1 PHE A 989 -30.036 -12.180 -28.771 1.00 16.67 C +ATOM 559 CD2 PHE A 989 -30.311 -10.561 -26.978 1.00 16.28 C +ATOM 560 CE1 PHE A 989 -28.679 -12.227 -28.504 1.00 15.70 C +ATOM 561 CE2 PHE A 989 -28.949 -10.632 -26.719 1.00 15.73 C +ATOM 562 CZ PHE A 989 -28.136 -11.465 -27.477 1.00 14.59 C +ATOM 563 H PHE A 989 -31.171 -10.163 -31.166 1.00 0.00 H +ATOM 564 HA PHE A 989 -33.632 -10.026 -29.726 1.00 0.00 H +ATOM 565 HB3 PHE A 989 -32.740 -12.130 -28.690 1.00 0.00 H +ATOM 566 HB2 PHE A 989 -32.882 -10.835 -27.547 1.00 0.00 H +ATOM 567 HD1 PHE A 989 -30.442 -12.765 -29.581 1.00 0.00 H +ATOM 568 HD2 PHE A 989 -30.928 -9.886 -26.405 1.00 0.00 H +ATOM 569 HE1 PHE A 989 -28.048 -12.856 -29.112 1.00 0.00 H +ATOM 570 HE2 PHE A 989 -28.519 -10.028 -25.936 1.00 0.00 H +ATOM 571 HZ PHE A 989 -27.077 -11.512 -27.274 1.00 0.00 H +ATOM 572 N ASN A 990 -32.746 -7.970 -28.519 1.00 18.64 N +ATOM 573 CA ASN A 990 -32.337 -6.670 -27.975 1.00 19.42 C +ATOM 574 C ASN A 990 -32.222 -6.705 -26.440 1.00 19.40 C +ATOM 575 O ASN A 990 -31.654 -5.771 -25.875 1.00 19.45 O +ATOM 576 CB ASN A 990 -33.360 -5.587 -28.395 1.00 22.68 C +ATOM 577 CG ASN A 990 -33.482 -5.399 -29.911 1.00 24.41 C +ATOM 578 ND2 ASN A 990 -34.701 -5.170 -30.400 1.00 26.59 N +ATOM 579 OD1 ASN A 990 -32.489 -5.446 -30.635 1.00 27.18 O +ATOM 580 H ASN A 990 -33.686 -8.265 -28.287 1.00 0.00 H +ATOM 581 HA ASN A 990 -31.352 -6.384 -28.349 1.00 0.00 H +ATOM 582 HB3 ASN A 990 -33.067 -4.621 -27.980 1.00 0.00 H +ATOM 583 HB2 ASN A 990 -34.340 -5.817 -27.973 1.00 0.00 H +ATOM 584 HD22 ASN A 990 -34.828 -5.029 -31.392 1.00 0.00 H +ATOM 585 HD21 ASN A 990 -35.502 -5.127 -29.787 1.00 0.00 H +ATOM 586 N ARG A 991 -32.750 -7.757 -25.790 1.00 18.62 N +ATOM 587 CA ARG A 991 -32.814 -7.898 -24.335 1.00 18.88 C +ATOM 588 C ARG A 991 -33.034 -9.368 -23.944 1.00 18.01 C +ATOM 589 O ARG A 991 -33.373 -10.196 -24.794 1.00 17.63 O +ATOM 590 CB ARG A 991 -33.905 -6.959 -23.757 1.00 20.61 C +ATOM 591 CG ARG A 991 -35.344 -7.215 -24.250 1.00 22.98 C +ATOM 592 CD ARG A 991 -36.296 -6.059 -23.904 1.00 27.07 C +ATOM 593 NE ARG A 991 -37.698 -6.351 -24.240 1.00 33.46 N +ATOM 594 CZ ARG A 991 -38.664 -6.729 -23.384 1.00 37.10 C +ATOM 595 NH1 ARG A 991 -38.411 -6.917 -22.081 1.00 37.79 N +ATOM 596 NH2 ARG A 991 -39.910 -6.913 -23.839 1.00 39.90 N1+ +ATOM 597 H ARG A 991 -33.183 -8.503 -26.316 1.00 0.00 H +ATOM 598 HA ARG A 991 -31.845 -7.606 -23.922 1.00 0.00 H +ATOM 599 HB3 ARG A 991 -33.637 -5.931 -24.001 1.00 0.00 H +ATOM 600 HB2 ARG A 991 -33.886 -7.006 -22.668 1.00 0.00 H +ATOM 601 HG3 ARG A 991 -35.742 -8.184 -23.953 1.00 0.00 H +ATOM 602 HG2 ARG A 991 -35.288 -7.236 -25.338 1.00 0.00 H +ATOM 603 HD3 ARG A 991 -36.059 -5.264 -24.611 1.00 0.00 H +ATOM 604 HD2 ARG A 991 -36.137 -5.616 -22.920 1.00 0.00 H +ATOM 605 HE ARG A 991 -37.938 -6.283 -25.219 1.00 0.00 H +ATOM 606 HH12 ARG A 991 -39.148 -7.184 -21.447 1.00 0.00 H +ATOM 607 HH11 ARG A 991 -37.464 -6.831 -21.727 1.00 0.00 H +ATOM 608 HH22 ARG A 991 -40.651 -7.183 -23.210 1.00 0.00 H +ATOM 609 HH21 ARG A 991 -40.140 -6.766 -24.815 1.00 0.00 H +ATOM 610 N TYR A 992 -32.828 -9.648 -22.649 1.00 16.40 N +ATOM 611 CA TYR A 992 -32.983 -10.968 -22.038 1.00 15.91 C +ATOM 612 C TYR A 992 -34.169 -10.986 -21.066 1.00 16.45 C +ATOM 613 O TYR A 992 -34.565 -9.942 -20.548 1.00 17.41 O +ATOM 614 CB TYR A 992 -31.713 -11.315 -21.237 1.00 15.77 C +ATOM 615 CG TYR A 992 -30.400 -11.216 -21.986 1.00 14.69 C +ATOM 616 CD1 TYR A 992 -30.088 -12.134 -23.009 1.00 14.61 C +ATOM 617 CD2 TYR A 992 -29.469 -10.220 -21.632 1.00 14.29 C +ATOM 618 CE1 TYR A 992 -28.833 -12.084 -23.646 1.00 14.76 C +ATOM 619 CE2 TYR A 992 -28.219 -10.174 -22.270 1.00 14.23 C +ATOM 620 CZ TYR A 992 -27.895 -11.107 -23.271 1.00 15.14 C +ATOM 621 OH TYR A 992 -26.676 -11.058 -23.878 1.00 15.25 O +ATOM 622 H TYR A 992 -32.545 -8.906 -22.021 1.00 0.00 H +ATOM 623 HA TYR A 992 -33.143 -11.728 -22.804 1.00 0.00 H +ATOM 624 HB3 TYR A 992 -31.791 -12.330 -20.846 1.00 0.00 H +ATOM 625 HB2 TYR A 992 -31.647 -10.668 -20.359 1.00 0.00 H +ATOM 626 HD1 TYR A 992 -30.802 -12.893 -23.291 1.00 0.00 H +ATOM 627 HD2 TYR A 992 -29.700 -9.501 -20.859 1.00 0.00 H +ATOM 628 HE1 TYR A 992 -28.584 -12.799 -24.417 1.00 0.00 H +ATOM 629 HE2 TYR A 992 -27.510 -9.418 -21.984 1.00 0.00 H +ATOM 630 HH TYR A 992 -26.104 -10.378 -23.507 1.00 0.00 H +ATOM 631 N ASN A 993 -34.658 -12.203 -20.790 1.00 17.53 N +ATOM 632 CA ASN A 993 -35.530 -12.530 -19.670 1.00 17.69 C +ATOM 633 C ASN A 993 -34.673 -13.349 -18.694 1.00 16.75 C +ATOM 634 O ASN A 993 -34.456 -14.536 -18.933 1.00 16.59 O +ATOM 635 CB ASN A 993 -36.767 -13.292 -20.206 1.00 18.51 C +ATOM 636 CG ASN A 993 -37.722 -13.809 -19.122 1.00 21.58 C +ATOM 637 ND2 ASN A 993 -38.125 -12.949 -18.183 1.00 24.03 N +ATOM 638 OD1 ASN A 993 -38.102 -14.976 -19.140 1.00 23.25 O +ATOM 639 H ASN A 993 -34.275 -13.001 -21.282 1.00 0.00 H +ATOM 640 HA ASN A 993 -35.869 -11.616 -19.183 1.00 0.00 H +ATOM 641 HB3 ASN A 993 -36.448 -14.141 -20.813 1.00 0.00 H +ATOM 642 HB2 ASN A 993 -37.339 -12.647 -20.872 1.00 0.00 H +ATOM 643 HD22 ASN A 993 -38.741 -13.264 -17.447 1.00 0.00 H +ATOM 644 HD21 ASN A 993 -37.815 -11.988 -18.186 1.00 0.00 H +ATOM 645 N ILE A 994 -34.176 -12.685 -17.638 1.00 18.56 N +ATOM 646 CA ILE A 994 -33.338 -13.297 -16.607 1.00 18.35 C +ATOM 647 C ILE A 994 -34.214 -14.147 -15.673 1.00 19.09 C +ATOM 648 O ILE A 994 -35.131 -13.619 -15.044 1.00 20.47 O +ATOM 649 CB ILE A 994 -32.573 -12.235 -15.761 1.00 19.57 C +ATOM 650 CG1 ILE A 994 -31.765 -11.248 -16.636 1.00 21.18 C +ATOM 651 CG2 ILE A 994 -31.664 -12.864 -14.681 1.00 19.74 C +ATOM 652 CD1 ILE A 994 -30.817 -11.882 -17.663 1.00 21.74 C +ATOM 653 H ILE A 994 -34.412 -11.709 -17.500 1.00 0.00 H +ATOM 654 HA ILE A 994 -32.607 -13.948 -17.089 1.00 0.00 H +ATOM 655 HB ILE A 994 -33.309 -11.628 -15.231 1.00 0.00 H +ATOM 656 HG13 ILE A 994 -31.186 -10.589 -15.991 1.00 0.00 H +ATOM 657 HG12 ILE A 994 -32.456 -10.596 -17.170 1.00 0.00 H +ATOM 658 HG21 ILE A 994 -31.102 -12.095 -14.149 1.00 0.00 H +ATOM 659 HG22 ILE A 994 -32.231 -13.410 -13.927 1.00 0.00 H +ATOM 660 HG23 ILE A 994 -30.945 -13.556 -15.118 1.00 0.00 H +ATOM 661 HD11 ILE A 994 -30.263 -11.108 -18.192 1.00 0.00 H +ATOM 662 HD12 ILE A 994 -30.097 -12.550 -17.191 1.00 0.00 H +ATOM 663 HD13 ILE A 994 -31.366 -12.445 -18.415 1.00 0.00 H +ATOM 664 N LEU A 995 -33.919 -15.452 -15.632 1.00 19.08 N +ATOM 665 CA LEU A 995 -34.686 -16.452 -14.895 1.00 18.48 C +ATOM 666 C LEU A 995 -34.167 -16.635 -13.462 1.00 19.08 C +ATOM 667 O LEU A 995 -34.975 -16.898 -12.573 1.00 19.62 O +ATOM 668 CB LEU A 995 -34.625 -17.794 -15.655 1.00 19.84 C +ATOM 669 CG LEU A 995 -35.224 -17.752 -17.079 1.00 20.86 C +ATOM 670 CD1 LEU A 995 -34.932 -19.066 -17.827 1.00 22.17 C +ATOM 671 CD2 LEU A 995 -36.726 -17.404 -17.064 1.00 23.03 C +ATOM 672 H LEU A 995 -33.128 -15.800 -16.157 1.00 0.00 H +ATOM 673 HA LEU A 995 -35.727 -16.133 -14.827 1.00 0.00 H +ATOM 674 HB3 LEU A 995 -35.137 -18.566 -15.079 1.00 0.00 H +ATOM 675 HB2 LEU A 995 -33.583 -18.112 -15.720 1.00 0.00 H +ATOM 676 HG LEU A 995 -34.729 -16.966 -17.648 1.00 0.00 H +ATOM 677 HD11 LEU A 995 -35.798 -19.436 -18.372 1.00 0.00 H +ATOM 678 HD12 LEU A 995 -34.130 -18.931 -18.552 1.00 0.00 H +ATOM 679 HD13 LEU A 995 -34.616 -19.859 -17.149 1.00 0.00 H +ATOM 680 HD21 LEU A 995 -37.297 -17.944 -17.819 1.00 0.00 H +ATOM 681 HD22 LEU A 995 -37.185 -17.617 -16.098 1.00 0.00 H +ATOM 682 HD23 LEU A 995 -36.866 -16.341 -17.258 1.00 0.00 H +ATOM 683 N LYS A 996 -32.844 -16.506 -13.266 1.00 17.88 N +ATOM 684 CA LYS A 996 -32.166 -16.741 -11.993 1.00 18.58 C +ATOM 685 C LYS A 996 -30.749 -16.148 -12.055 1.00 17.86 C +ATOM 686 O LYS A 996 -30.136 -16.157 -13.122 1.00 16.90 O +ATOM 687 CB LYS A 996 -32.156 -18.264 -11.694 1.00 20.60 C +ATOM 688 CG LYS A 996 -31.585 -18.674 -10.325 1.00 23.25 C +ATOM 689 CD LYS A 996 -31.575 -20.193 -10.085 1.00 25.81 C +ATOM 690 CE LYS A 996 -32.976 -20.816 -9.988 1.00 29.29 C +ATOM 691 NZ LYS A 996 -32.910 -22.253 -9.683 1.00 31.93 N1+ +ATOM 692 H LYS A 996 -32.241 -16.278 -14.045 1.00 0.00 H +ATOM 693 HA LYS A 996 -32.721 -16.220 -11.213 1.00 0.00 H +ATOM 694 HB3 LYS A 996 -31.599 -18.784 -12.472 1.00 0.00 H +ATOM 695 HB2 LYS A 996 -33.174 -18.643 -11.758 1.00 0.00 H +ATOM 696 HG3 LYS A 996 -32.156 -18.195 -9.534 1.00 0.00 H +ATOM 697 HG2 LYS A 996 -30.568 -18.302 -10.226 1.00 0.00 H +ATOM 698 HD3 LYS A 996 -31.034 -20.392 -9.161 1.00 0.00 H +ATOM 699 HD2 LYS A 996 -31.007 -20.682 -10.878 1.00 0.00 H +ATOM 700 HE3 LYS A 996 -33.527 -20.694 -10.919 1.00 0.00 H +ATOM 701 HE2 LYS A 996 -33.552 -20.326 -9.203 1.00 0.00 H +ATOM 702 HZ1 LYS A 996 -32.432 -22.398 -8.801 1.00 0.00 H +ATOM 703 HZ2 LYS A 996 -33.852 -22.612 -9.602 1.00 0.00 H +ATOM 704 HZ3 LYS A 996 -32.418 -22.741 -10.418 1.00 0.00 H +ATOM 705 N ILE A 997 -30.242 -15.680 -10.904 1.00 16.07 N +ATOM 706 CA ILE A 997 -28.833 -15.330 -10.715 1.00 16.54 C +ATOM 707 C ILE A 997 -28.382 -15.975 -9.395 1.00 16.12 C +ATOM 708 O ILE A 997 -28.978 -15.712 -8.350 1.00 17.02 O +ATOM 709 CB ILE A 997 -28.560 -13.794 -10.651 1.00 17.18 C +ATOM 710 CG1 ILE A 997 -29.075 -13.066 -11.918 1.00 17.22 C +ATOM 711 CG2 ILE A 997 -27.063 -13.468 -10.419 1.00 17.21 C +ATOM 712 CD1 ILE A 997 -29.065 -11.530 -11.831 1.00 17.96 C +ATOM 713 H ILE A 997 -30.808 -15.692 -10.064 1.00 0.00 H +ATOM 714 HA ILE A 997 -28.233 -15.752 -11.523 1.00 0.00 H +ATOM 715 HB ILE A 997 -29.106 -13.393 -9.800 1.00 0.00 H +ATOM 716 HG13 ILE A 997 -30.100 -13.364 -12.128 1.00 0.00 H +ATOM 717 HG12 ILE A 997 -28.497 -13.388 -12.782 1.00 0.00 H +ATOM 718 HG21 ILE A 997 -26.883 -12.395 -10.379 1.00 0.00 H +ATOM 719 HG22 ILE A 997 -26.690 -13.870 -9.477 1.00 0.00 H +ATOM 720 HG23 ILE A 997 -26.443 -13.876 -11.217 1.00 0.00 H +ATOM 721 HD11 ILE A 997 -30.057 -11.124 -12.025 1.00 0.00 H +ATOM 722 HD12 ILE A 997 -28.763 -11.173 -10.848 1.00 0.00 H +ATOM 723 HD13 ILE A 997 -28.389 -11.098 -12.568 1.00 0.00 H +ATOM 724 N GLN A 998 -27.336 -16.807 -9.487 1.00 15.77 N +ATOM 725 CA GLN A 998 -26.716 -17.523 -8.376 1.00 15.91 C +ATOM 726 C GLN A 998 -25.293 -17.015 -8.151 1.00 16.82 C +ATOM 727 O GLN A 998 -24.590 -16.757 -9.125 1.00 16.70 O +ATOM 728 CB GLN A 998 -26.669 -19.025 -8.719 1.00 16.44 C +ATOM 729 CG GLN A 998 -28.046 -19.696 -8.621 1.00 17.80 C +ATOM 730 CD GLN A 998 -28.076 -21.111 -9.201 1.00 18.04 C +ATOM 731 NE2 GLN A 998 -28.800 -22.015 -8.539 1.00 19.77 N +ATOM 732 OE1 GLN A 998 -27.489 -21.380 -10.248 1.00 17.62 O +ATOM 733 H GLN A 998 -26.913 -16.965 -10.393 1.00 0.00 H +ATOM 734 HA GLN A 998 -27.289 -17.376 -7.461 1.00 0.00 H +ATOM 735 HB3 GLN A 998 -25.987 -19.546 -8.043 1.00 0.00 H +ATOM 736 HB2 GLN A 998 -26.253 -19.149 -9.720 1.00 0.00 H +ATOM 737 HG3 GLN A 998 -28.790 -19.107 -9.152 1.00 0.00 H +ATOM 738 HG2 GLN A 998 -28.349 -19.712 -7.576 1.00 0.00 H +ATOM 739 HE22 GLN A 998 -28.862 -22.966 -8.872 1.00 0.00 H +ATOM 740 HE21 GLN A 998 -29.296 -21.745 -7.698 1.00 0.00 H +ATOM 741 N LYS A 999 -24.876 -16.962 -6.877 1.00 16.64 N +ATOM 742 CA ALYS A 999 -23.479 -16.802 -6.489 0.50 17.84 C +ATOM 743 CA BLYS A 999 -23.548 -16.714 -6.504 0.50 17.89 C +ATOM 744 C LYS A 999 -22.811 -18.176 -6.411 1.00 18.06 C +ATOM 745 O LYS A 999 -23.284 -19.043 -5.676 1.00 17.52 O +ATOM 746 CB ALYS A 999 -23.365 -16.089 -5.131 0.50 18.94 C +ATOM 747 CB BLYS A 999 -23.544 -16.079 -5.105 0.50 18.93 C +ATOM 748 CG ALYS A 999 -23.849 -14.634 -5.182 0.50 21.02 C +ATOM 749 CG BLYS A 999 -22.172 -15.763 -4.560 0.50 20.72 C +ATOM 750 CD ALYS A 999 -23.329 -13.758 -4.034 0.50 22.47 C +ATOM 751 CD BLYS A 999 -21.761 -14.394 -5.042 0.50 22.15 C +ATOM 752 CE ALYS A 999 -21.821 -13.461 -4.133 0.50 23.66 C +ATOM 753 CE BLYS A 999 -20.406 -14.443 -5.685 0.50 22.53 C +ATOM 754 NZ ALYS A 999 -21.419 -12.420 -3.175 0.50 23.75 N1+ +ATOM 755 NZ BLYS A 999 -19.652 -15.677 -5.316 0.50 23.62 N1+ +ATOM 756 H LYS A 999 -25.525 -17.177 -6.130 1.00 0.00 H +ATOM 757 HA ALYS A 999 -22.960 -16.193 -7.233 0.50 0.00 H +ATOM 758 HA BLYS A 999 -23.052 -16.052 -7.213 0.50 0.00 H +ATOM 759 HB3ALYS A 999 -22.316 -16.106 -4.838 0.50 0.00 H +ATOM 760 HB3BLYS A 999 -24.066 -16.736 -4.409 0.50 0.00 H +ATOM 761 HB2ALYS A 999 -23.902 -16.633 -4.352 0.50 0.00 H +ATOM 762 HB2BLYS A 999 -24.145 -15.170 -5.120 0.50 0.00 H +ATOM 763 HG3ALYS A 999 -24.938 -14.632 -5.168 0.50 0.00 H +ATOM 764 HG3BLYS A 999 -21.459 -16.504 -4.921 0.50 0.00 H +ATOM 765 HG2ALYS A 999 -23.564 -14.185 -6.132 0.50 0.00 H +ATOM 766 HG2BLYS A 999 -22.204 -15.770 -3.470 0.50 0.00 H +ATOM 767 HD3ALYS A 999 -23.546 -14.241 -3.081 0.50 0.00 H +ATOM 768 HD3BLYS A 999 -21.738 -13.704 -4.198 0.50 0.00 H +ATOM 769 HD2ALYS A 999 -23.892 -12.826 -4.030 0.50 0.00 H +ATOM 770 HD2BLYS A 999 -22.492 -14.029 -5.763 0.50 0.00 H +ATOM 771 HE3ALYS A 999 -21.568 -13.110 -5.134 0.50 0.00 H +ATOM 772 HE3BLYS A 999 -19.832 -13.565 -5.388 0.50 0.00 H +ATOM 773 HE2ALYS A 999 -21.229 -14.356 -3.944 0.50 0.00 H +ATOM 774 HE2BLYS A 999 -20.517 -14.396 -6.768 0.50 0.00 H +ATOM 775 HZ1ALYS A 999 -21.650 -12.706 -2.235 0.50 0.00 H +ATOM 776 HZ1BLYS A 999 -18.749 -15.669 -5.769 0.50 0.00 H +ATOM 777 HZ2ALYS A 999 -20.426 -12.253 -3.251 0.50 0.00 H +ATOM 778 HZ2BLYS A 999 -19.525 -15.708 -4.314 0.50 0.00 H +ATOM 779 HZ3ALYS A 999 -21.922 -11.570 -3.409 0.50 0.00 H +ATOM 780 HZ3BLYS A 999 -20.170 -16.491 -5.614 0.50 0.00 H +ATOM 781 N VAL A1000 -21.703 -18.320 -7.147 1.00 16.16 N +ATOM 782 CA VAL A1000 -20.833 -19.491 -7.120 1.00 16.97 C +ATOM 783 C VAL A1000 -19.846 -19.314 -5.951 1.00 17.93 C +ATOM 784 O VAL A1000 -19.128 -18.312 -5.913 1.00 18.28 O +ATOM 785 CB VAL A1000 -20.029 -19.595 -8.442 1.00 17.75 C +ATOM 786 CG1 VAL A1000 -19.035 -20.773 -8.495 1.00 18.52 C +ATOM 787 CG2 VAL A1000 -20.952 -19.646 -9.677 1.00 18.93 C +ATOM 788 H VAL A1000 -21.368 -17.539 -7.696 1.00 0.00 H +ATOM 789 HA VAL A1000 -21.424 -20.399 -6.982 1.00 0.00 H +ATOM 790 HB VAL A1000 -19.445 -18.680 -8.517 1.00 0.00 H +ATOM 791 HG11 VAL A1000 -18.502 -20.792 -9.445 1.00 0.00 H +ATOM 792 HG12 VAL A1000 -18.279 -20.721 -7.711 1.00 0.00 H +ATOM 793 HG13 VAL A1000 -19.558 -21.722 -8.399 1.00 0.00 H +ATOM 794 HG21 VAL A1000 -20.376 -19.704 -10.600 1.00 0.00 H +ATOM 795 HG22 VAL A1000 -21.606 -20.516 -9.648 1.00 0.00 H +ATOM 796 HG23 VAL A1000 -21.580 -18.759 -9.755 1.00 0.00 H +ATOM 797 N CYS A1001 -19.869 -20.264 -5.005 1.00 18.93 N +ATOM 798 CA ACYS A1001 -19.140 -20.181 -3.741 0.50 19.67 C +ATOM 799 CA BCYS A1001 -19.111 -20.179 -3.743 0.50 20.96 C +ATOM 800 C CYS A1001 -18.294 -21.451 -3.574 1.00 19.27 C +ATOM 801 O CYS A1001 -18.838 -22.504 -3.239 1.00 18.81 O +ATOM 802 CB ACYS A1001 -20.105 -20.008 -2.550 0.50 19.73 C +ATOM 803 CB BCYS A1001 -20.058 -20.099 -2.528 0.50 22.40 C +ATOM 804 SG ACYS A1001 -20.944 -18.398 -2.613 0.50 23.11 S +ATOM 805 SG BCYS A1001 -19.276 -19.995 -0.896 0.50 30.93 S +ATOM 806 H CYS A1001 -20.503 -21.048 -5.099 1.00 0.00 H +ATOM 807 HA ACYS A1001 -18.458 -19.329 -3.738 0.50 0.00 H +ATOM 808 HA BCYS A1001 -18.474 -19.295 -3.754 0.50 0.00 H +ATOM 809 HB3ACYS A1001 -19.566 -20.076 -1.604 0.50 0.00 H +ATOM 810 HB3BCYS A1001 -20.738 -20.950 -2.546 0.50 0.00 H +ATOM 811 HB2ACYS A1001 -20.862 -20.789 -2.549 0.50 0.00 H +ATOM 812 HB2BCYS A1001 -20.735 -19.255 -2.656 0.50 0.00 H +ATOM 813 HG ACYS A1001 -21.671 -18.666 -3.702 0.50 0.00 H +ATOM 814 HG BCYS A1001 -20.220 -19.933 0.048 0.50 0.00 H +ATOM 815 N ASN A1002 -16.978 -21.314 -3.797 1.00 18.87 N +ATOM 816 CA ASN A1002 -15.968 -22.351 -3.594 1.00 18.68 C +ATOM 817 C ASN A1002 -14.731 -21.673 -2.983 1.00 21.55 C +ATOM 818 O ASN A1002 -14.161 -20.780 -3.612 1.00 20.94 O +ATOM 819 CB ASN A1002 -15.670 -23.053 -4.942 1.00 19.24 C +ATOM 820 CG ASN A1002 -14.768 -24.295 -4.834 1.00 19.21 C +ATOM 821 ND2 ASN A1002 -15.167 -25.403 -5.457 1.00 20.10 N +ATOM 822 OD1 ASN A1002 -13.699 -24.254 -4.232 1.00 20.72 O +ATOM 823 H ASN A1002 -16.617 -20.412 -4.080 1.00 0.00 H +ATOM 824 HA ASN A1002 -16.325 -23.098 -2.882 1.00 0.00 H +ATOM 825 HB3 ASN A1002 -15.234 -22.351 -5.651 1.00 0.00 H +ATOM 826 HB2 ASN A1002 -16.617 -23.358 -5.384 1.00 0.00 H +ATOM 827 HD22 ASN A1002 -14.607 -26.244 -5.416 1.00 0.00 H +ATOM 828 HD21 ASN A1002 -16.044 -25.413 -5.968 1.00 0.00 H +ATOM 829 N LYS A1003 -14.350 -22.110 -1.771 1.00 22.57 N +ATOM 830 CA LYS A1003 -13.220 -21.587 -0.998 1.00 25.00 C +ATOM 831 C LYS A1003 -11.856 -21.840 -1.666 1.00 24.09 C +ATOM 832 O LYS A1003 -11.056 -20.911 -1.747 1.00 21.54 O +ATOM 833 CB LYS A1003 -13.299 -22.148 0.440 1.00 30.07 C +ATOM 834 CG LYS A1003 -12.141 -21.757 1.382 1.00 34.55 C +ATOM 835 CD LYS A1003 -12.367 -22.284 2.809 1.00 40.40 C +ATOM 836 CE LYS A1003 -11.185 -22.061 3.767 1.00 45.01 C +ATOM 837 NZ LYS A1003 -10.924 -20.634 4.013 1.00 47.47 N1+ +ATOM 838 H LYS A1003 -14.874 -22.855 -1.331 1.00 0.00 H +ATOM 839 HA LYS A1003 -13.353 -20.505 -0.934 1.00 0.00 H +ATOM 840 HB3 LYS A1003 -13.351 -23.237 0.398 1.00 0.00 H +ATOM 841 HB2 LYS A1003 -14.239 -21.822 0.886 1.00 0.00 H +ATOM 842 HG3 LYS A1003 -12.029 -20.673 1.393 1.00 0.00 H +ATOM 843 HG2 LYS A1003 -11.199 -22.160 1.006 1.00 0.00 H +ATOM 844 HD3 LYS A1003 -12.580 -23.353 2.764 1.00 0.00 H +ATOM 845 HD2 LYS A1003 -13.262 -21.822 3.227 1.00 0.00 H +ATOM 846 HE3 LYS A1003 -10.280 -22.529 3.379 1.00 0.00 H +ATOM 847 HE2 LYS A1003 -11.405 -22.534 4.725 1.00 0.00 H +ATOM 848 HZ1 LYS A1003 -10.568 -20.205 3.163 1.00 0.00 H +ATOM 849 HZ2 LYS A1003 -11.769 -20.168 4.307 1.00 0.00 H +ATOM 850 HZ3 LYS A1003 -10.217 -20.541 4.728 1.00 0.00 H +ATOM 851 N LYS A1004 -11.630 -23.074 -2.148 1.00 23.10 N +ATOM 852 CA LYS A1004 -10.416 -23.505 -2.845 1.00 26.28 C +ATOM 853 C LYS A1004 -10.149 -22.739 -4.154 1.00 22.87 C +ATOM 854 O LYS A1004 -9.012 -22.330 -4.381 1.00 20.61 O +ATOM 855 CB LYS A1004 -10.462 -25.042 -3.022 1.00 31.82 C +ATOM 856 CG LYS A1004 -9.438 -25.652 -3.998 1.00 38.13 C +ATOM 857 CD LYS A1004 -9.462 -27.190 -3.974 1.00 45.44 C +ATOM 858 CE LYS A1004 -8.775 -27.834 -5.186 1.00 48.88 C +ATOM 859 NZ LYS A1004 -9.568 -27.642 -6.413 1.00 52.48 N1+ +ATOM 860 H LYS A1004 -12.344 -23.782 -2.033 1.00 0.00 H +ATOM 861 HA LYS A1004 -9.582 -23.282 -2.177 1.00 0.00 H +ATOM 862 HB3 LYS A1004 -11.451 -25.329 -3.378 1.00 0.00 H +ATOM 863 HB2 LYS A1004 -10.354 -25.507 -2.041 1.00 0.00 H +ATOM 864 HG3 LYS A1004 -8.435 -25.298 -3.756 1.00 0.00 H +ATOM 865 HG2 LYS A1004 -9.653 -25.304 -5.008 1.00 0.00 H +ATOM 866 HD3 LYS A1004 -10.490 -27.548 -3.904 1.00 0.00 H +ATOM 867 HD2 LYS A1004 -8.965 -27.534 -3.065 1.00 0.00 H +ATOM 868 HE3 LYS A1004 -8.665 -28.906 -5.020 1.00 0.00 H +ATOM 869 HE2 LYS A1004 -7.774 -27.426 -5.325 1.00 0.00 H +ATOM 870 HZ1 LYS A1004 -9.668 -26.656 -6.607 1.00 0.00 H +ATOM 871 HZ2 LYS A1004 -9.118 -28.090 -7.199 1.00 0.00 H +ATOM 872 HZ3 LYS A1004 -10.488 -28.042 -6.294 1.00 0.00 H +ATOM 873 N LEU A1005 -11.196 -22.540 -4.972 1.00 19.61 N +ATOM 874 CA LEU A1005 -11.115 -21.792 -6.230 1.00 18.64 C +ATOM 875 C LEU A1005 -10.971 -20.277 -6.019 1.00 18.22 C +ATOM 876 O LEU A1005 -10.334 -19.624 -6.847 1.00 17.94 O +ATOM 877 CB LEU A1005 -12.349 -22.098 -7.100 1.00 20.28 C +ATOM 878 CG LEU A1005 -12.443 -23.557 -7.587 1.00 23.00 C +ATOM 879 CD1 LEU A1005 -13.766 -23.793 -8.345 1.00 24.51 C +ATOM 880 CD2 LEU A1005 -11.211 -23.975 -8.411 1.00 25.41 C +ATOM 881 H LEU A1005 -12.104 -22.911 -4.722 1.00 0.00 H +ATOM 882 HA LEU A1005 -10.219 -22.117 -6.760 1.00 0.00 H +ATOM 883 HB3 LEU A1005 -12.358 -21.441 -7.971 1.00 0.00 H +ATOM 884 HB2 LEU A1005 -13.243 -21.853 -6.529 1.00 0.00 H +ATOM 885 HG LEU A1005 -12.470 -24.201 -6.709 1.00 0.00 H +ATOM 886 HD11 LEU A1005 -14.237 -24.723 -8.031 1.00 0.00 H +ATOM 887 HD12 LEU A1005 -14.488 -22.995 -8.170 1.00 0.00 H +ATOM 888 HD13 LEU A1005 -13.620 -23.849 -9.421 1.00 0.00 H +ATOM 889 HD21 LEU A1005 -11.477 -24.666 -9.203 1.00 0.00 H +ATOM 890 HD22 LEU A1005 -10.714 -23.122 -8.874 1.00 0.00 H +ATOM 891 HD23 LEU A1005 -10.479 -24.483 -7.782 1.00 0.00 H +ATOM 892 N TRP A1006 -11.533 -19.750 -4.916 1.00 17.50 N +ATOM 893 CA TRP A1006 -11.372 -18.355 -4.517 1.00 17.16 C +ATOM 894 C TRP A1006 -9.946 -18.051 -4.033 1.00 18.95 C +ATOM 895 O TRP A1006 -9.372 -17.055 -4.462 1.00 18.79 O +ATOM 896 CB TRP A1006 -12.433 -17.960 -3.471 1.00 17.27 C +ATOM 897 CG TRP A1006 -12.338 -16.535 -3.013 1.00 17.70 C +ATOM 898 CD1 TRP A1006 -11.933 -16.107 -1.795 1.00 18.65 C +ATOM 899 CD2 TRP A1006 -12.554 -15.333 -3.809 1.00 18.52 C +ATOM 900 CE2 TRP A1006 -12.266 -14.194 -3.001 1.00 18.65 C +ATOM 901 CE3 TRP A1006 -12.947 -15.094 -5.143 1.00 19.96 C +ATOM 902 NE1 TRP A1006 -11.899 -14.727 -1.783 1.00 20.00 N +ATOM 903 CZ2 TRP A1006 -12.367 -12.882 -3.495 1.00 20.00 C +ATOM 904 CZ3 TRP A1006 -13.057 -13.785 -5.650 1.00 19.85 C +ATOM 905 CH2 TRP A1006 -12.763 -12.679 -4.829 1.00 20.36 C +ATOM 906 H TRP A1006 -12.062 -20.341 -4.289 1.00 0.00 H +ATOM 907 HA TRP A1006 -11.547 -17.740 -5.402 1.00 0.00 H +ATOM 908 HB3 TRP A1006 -12.377 -18.615 -2.601 1.00 0.00 H +ATOM 909 HB2 TRP A1006 -13.428 -18.099 -3.895 1.00 0.00 H +ATOM 910 HD1 TRP A1006 -11.662 -16.757 -0.977 1.00 0.00 H +ATOM 911 HE3 TRP A1006 -13.165 -15.934 -5.783 1.00 0.00 H +ATOM 912 HE1 TRP A1006 -11.605 -14.190 -0.976 1.00 0.00 H +ATOM 913 HZ2 TRP A1006 -12.143 -12.040 -2.858 1.00 0.00 H +ATOM 914 HZ3 TRP A1006 -13.369 -13.643 -6.674 1.00 0.00 H +ATOM 915 HH2 TRP A1006 -12.850 -11.676 -5.217 1.00 0.00 H +ATOM 916 N GLU A1007 -9.394 -18.928 -3.180 1.00 19.92 N +ATOM 917 CA GLU A1007 -8.034 -18.823 -2.653 1.00 21.80 C +ATOM 918 C GLU A1007 -6.943 -19.073 -3.708 1.00 19.42 C +ATOM 919 O GLU A1007 -5.854 -18.522 -3.563 1.00 19.91 O +ATOM 920 CB GLU A1007 -7.890 -19.735 -1.423 1.00 24.27 C +ATOM 921 CG GLU A1007 -8.689 -19.184 -0.223 1.00 28.08 C +ATOM 922 CD GLU A1007 -8.692 -20.079 1.016 1.00 33.62 C +ATOM 923 OE1 GLU A1007 -8.163 -21.210 0.947 1.00 36.18 O +ATOM 924 OE2 GLU A1007 -9.258 -19.610 2.027 1.00 39.56 O1- +ATOM 925 H GLU A1007 -9.939 -19.715 -2.851 1.00 0.00 H +ATOM 926 HA GLU A1007 -7.892 -17.796 -2.313 1.00 0.00 H +ATOM 927 HB3 GLU A1007 -6.839 -19.832 -1.145 1.00 0.00 H +ATOM 928 HB2 GLU A1007 -8.231 -20.741 -1.674 1.00 0.00 H +ATOM 929 HG3 GLU A1007 -9.728 -19.008 -0.501 1.00 0.00 H +ATOM 930 HG2 GLU A1007 -8.284 -18.214 0.065 1.00 0.00 H +ATOM 931 N ARG A1008 -7.264 -19.835 -4.768 1.00 18.94 N +ATOM 932 CA ARG A1008 -6.454 -19.963 -5.981 1.00 19.88 C +ATOM 933 C ARG A1008 -6.427 -18.646 -6.780 1.00 17.66 C +ATOM 934 O ARG A1008 -5.359 -18.253 -7.250 1.00 17.15 O +ATOM 935 CB ARG A1008 -7.001 -21.134 -6.826 1.00 23.04 C +ATOM 936 CG ARG A1008 -6.265 -21.388 -8.158 1.00 29.03 C +ATOM 937 CD ARG A1008 -6.959 -22.438 -9.034 1.00 35.24 C +ATOM 938 NE ARG A1008 -6.849 -23.800 -8.496 1.00 40.10 N +ATOM 939 CZ ARG A1008 -7.474 -24.870 -9.015 1.00 46.42 C +ATOM 940 NH1 ARG A1008 -8.275 -24.757 -10.084 1.00 47.03 N +ATOM 941 NH2 ARG A1008 -7.285 -26.075 -8.466 1.00 46.56 N1+ +ATOM 942 H ARG A1008 -8.173 -20.278 -4.794 1.00 0.00 H +ATOM 943 HA ARG A1008 -5.431 -20.204 -5.685 1.00 0.00 H +ATOM 944 HB3 ARG A1008 -8.049 -20.935 -7.047 1.00 0.00 H +ATOM 945 HB2 ARG A1008 -6.990 -22.048 -6.231 1.00 0.00 H +ATOM 946 HG3 ARG A1008 -5.261 -21.732 -7.909 1.00 0.00 H +ATOM 947 HG2 ARG A1008 -6.132 -20.487 -8.757 1.00 0.00 H +ATOM 948 HD3 ARG A1008 -6.655 -22.369 -10.078 1.00 0.00 H +ATOM 949 HD2 ARG A1008 -8.029 -22.233 -9.012 1.00 0.00 H +ATOM 950 HE ARG A1008 -6.221 -23.924 -7.715 1.00 0.00 H +ATOM 951 HH12 ARG A1008 -8.683 -25.573 -10.520 1.00 0.00 H +ATOM 952 HH11 ARG A1008 -8.413 -23.854 -10.526 1.00 0.00 H +ATOM 953 HH22 ARG A1008 -7.748 -26.881 -8.870 1.00 0.00 H +ATOM 954 HH21 ARG A1008 -6.649 -26.193 -7.692 1.00 0.00 H +ATOM 955 N TYR A1009 -7.594 -17.985 -6.900 1.00 17.05 N +ATOM 956 CA TYR A1009 -7.743 -16.708 -7.593 1.00 16.49 C +ATOM 957 C TYR A1009 -6.997 -15.554 -6.902 1.00 15.84 C +ATOM 958 O TYR A1009 -6.252 -14.847 -7.577 1.00 17.19 O +ATOM 959 CB TYR A1009 -9.234 -16.389 -7.850 1.00 16.54 C +ATOM 960 CG TYR A1009 -9.473 -15.021 -8.469 1.00 15.44 C +ATOM 961 CD1 TYR A1009 -9.164 -14.808 -9.827 1.00 15.71 C +ATOM 962 CD2 TYR A1009 -9.930 -13.945 -7.678 1.00 16.15 C +ATOM 963 CE1 TYR A1009 -9.268 -13.521 -10.382 1.00 15.01 C +ATOM 964 CE2 TYR A1009 -10.036 -12.656 -8.235 1.00 15.59 C +ATOM 965 CZ TYR A1009 -9.686 -12.442 -9.583 1.00 15.14 C +ATOM 966 OH TYR A1009 -9.729 -11.191 -10.120 1.00 14.80 O +ATOM 967 H TYR A1009 -8.430 -18.365 -6.477 1.00 0.00 H +ATOM 968 HA TYR A1009 -7.277 -16.840 -8.567 1.00 0.00 H +ATOM 969 HB3 TYR A1009 -9.801 -16.446 -6.921 1.00 0.00 H +ATOM 970 HB2 TYR A1009 -9.662 -17.148 -8.504 1.00 0.00 H +ATOM 971 HD1 TYR A1009 -8.818 -15.627 -10.438 1.00 0.00 H +ATOM 972 HD2 TYR A1009 -10.167 -14.097 -6.634 1.00 0.00 H +ATOM 973 HE1 TYR A1009 -9.009 -13.354 -11.415 1.00 0.00 H +ATOM 974 HE2 TYR A1009 -10.364 -11.833 -7.618 1.00 0.00 H +ATOM 975 HH TYR A1009 -9.952 -10.508 -9.473 1.00 0.00 H +ATOM 976 N THR A1010 -7.200 -15.394 -5.583 1.00 15.66 N +ATOM 977 CA THR A1010 -6.579 -14.335 -4.784 1.00 17.11 C +ATOM 978 C THR A1010 -5.065 -14.542 -4.552 1.00 17.38 C +ATOM 979 O THR A1010 -4.371 -13.548 -4.333 1.00 17.76 O +ATOM 980 CB THR A1010 -7.272 -14.159 -3.411 1.00 17.46 C +ATOM 981 CG2 THR A1010 -8.764 -13.806 -3.517 1.00 17.44 C +ATOM 982 OG1 THR A1010 -7.093 -15.288 -2.578 1.00 18.90 O +ATOM 983 H THR A1010 -7.832 -16.012 -5.090 1.00 0.00 H +ATOM 984 HA THR A1010 -6.711 -13.401 -5.330 1.00 0.00 H +ATOM 985 HB THR A1010 -6.791 -13.326 -2.895 1.00 0.00 H +ATOM 986 HG21 THR A1010 -9.191 -13.604 -2.535 1.00 0.00 H +ATOM 987 HG22 THR A1010 -8.909 -12.915 -4.126 1.00 0.00 H +ATOM 988 HG23 THR A1010 -9.348 -14.603 -3.972 1.00 0.00 H +ATOM 989 HG1 THR A1010 -7.630 -15.176 -1.785 1.00 0.00 H +ATOM 990 N HIS A1011 -4.567 -15.791 -4.647 1.00 18.87 N +ATOM 991 CA HIS A1011 -3.134 -16.099 -4.645 1.00 19.16 C +ATOM 992 C HIS A1011 -2.445 -15.571 -5.914 1.00 18.39 C +ATOM 993 O HIS A1011 -1.434 -14.880 -5.797 1.00 19.43 O +ATOM 994 CB HIS A1011 -2.908 -17.612 -4.444 1.00 20.74 C +ATOM 995 CG HIS A1011 -1.460 -18.039 -4.407 1.00 24.83 C +ATOM 996 CD2 HIS A1011 -0.614 -18.111 -3.320 1.00 29.36 C +ATOM 997 ND1 HIS A1011 -0.755 -18.421 -5.554 1.00 29.48 N +ATOM 998 CE1 HIS A1011 0.471 -18.687 -5.126 1.00 29.45 C +ATOM 999 NE2 HIS A1011 0.615 -18.515 -3.812 1.00 29.98 N +ATOM 1000 H HIS A1011 -5.194 -16.567 -4.807 1.00 0.00 H +ATOM 1001 HA HIS A1011 -2.684 -15.587 -3.792 1.00 0.00 H +ATOM 1002 HB3 HIS A1011 -3.419 -18.184 -5.218 1.00 0.00 H +ATOM 1003 HB2 HIS A1011 -3.347 -17.921 -3.497 1.00 0.00 H +ATOM 1004 HD2 HIS A1011 -0.777 -17.896 -2.275 1.00 0.00 H +ATOM 1005 HE1 HIS A1011 1.273 -19.006 -5.777 1.00 0.00 H +ATOM 1006 HE2 HIS A1011 1.467 -18.640 -3.284 1.00 0.00 H +ATOM 1007 N ARG A1012 -3.029 -15.868 -7.088 1.00 15.95 N +ATOM 1008 CA ARG A1012 -2.547 -15.387 -8.384 1.00 16.74 C +ATOM 1009 C ARG A1012 -2.715 -13.866 -8.564 1.00 15.64 C +ATOM 1010 O ARG A1012 -1.872 -13.247 -9.210 1.00 16.59 O +ATOM 1011 CB ARG A1012 -3.228 -16.191 -9.515 1.00 16.38 C +ATOM 1012 CG ARG A1012 -2.827 -15.766 -10.943 1.00 17.57 C +ATOM 1013 CD ARG A1012 -1.370 -16.103 -11.291 1.00 18.51 C +ATOM 1014 NE ARG A1012 -0.924 -15.415 -12.510 1.00 19.60 N +ATOM 1015 CZ ARG A1012 0.333 -15.005 -12.758 1.00 22.56 C +ATOM 1016 NH1 ARG A1012 1.318 -15.162 -11.860 1.00 23.58 N +ATOM 1017 NH2 ARG A1012 0.605 -14.421 -13.930 1.00 24.09 N1+ +ATOM 1018 H ARG A1012 -3.862 -16.439 -7.101 1.00 0.00 H +ATOM 1019 HA ARG A1012 -1.477 -15.598 -8.407 1.00 0.00 H +ATOM 1020 HB3 ARG A1012 -4.310 -16.092 -9.418 1.00 0.00 H +ATOM 1021 HB2 ARG A1012 -3.011 -17.251 -9.383 1.00 0.00 H +ATOM 1022 HG3 ARG A1012 -3.074 -14.730 -11.172 1.00 0.00 H +ATOM 1023 HG2 ARG A1012 -3.455 -16.361 -11.603 1.00 0.00 H +ATOM 1024 HD3 ARG A1012 -1.294 -17.162 -11.538 1.00 0.00 H +ATOM 1025 HD2 ARG A1012 -0.713 -15.935 -10.443 1.00 0.00 H +ATOM 1026 HE ARG A1012 -1.616 -15.294 -13.237 1.00 0.00 H +ATOM 1027 HH12 ARG A1012 2.260 -14.841 -12.052 1.00 0.00 H +ATOM 1028 HH11 ARG A1012 1.134 -15.589 -10.958 1.00 0.00 H +ATOM 1029 HH22 ARG A1012 1.550 -14.113 -14.136 1.00 0.00 H +ATOM 1030 HH21 ARG A1012 -0.129 -14.279 -14.612 1.00 0.00 H +ATOM 1031 N ARG A1013 -3.776 -13.290 -7.972 1.00 16.05 N +ATOM 1032 CA ARG A1013 -4.060 -11.855 -7.998 1.00 15.24 C +ATOM 1033 C ARG A1013 -2.992 -11.036 -7.258 1.00 16.55 C +ATOM 1034 O ARG A1013 -2.655 -9.951 -7.723 1.00 15.88 O +ATOM 1035 CB ARG A1013 -5.474 -11.599 -7.437 1.00 15.22 C +ATOM 1036 CG ARG A1013 -5.939 -10.137 -7.533 1.00 15.92 C +ATOM 1037 CD ARG A1013 -7.372 -9.912 -7.038 1.00 16.18 C +ATOM 1038 NE ARG A1013 -7.492 -10.097 -5.586 1.00 16.66 N +ATOM 1039 CZ ARG A1013 -8.635 -10.024 -4.884 1.00 17.63 C +ATOM 1040 NH1 ARG A1013 -9.808 -9.775 -5.484 1.00 18.89 N +ATOM 1041 NH2 ARG A1013 -8.603 -10.198 -3.558 1.00 19.67 N1+ +ATOM 1042 H ARG A1013 -4.444 -13.871 -7.483 1.00 0.00 H +ATOM 1043 HA ARG A1013 -4.050 -11.540 -9.043 1.00 0.00 H +ATOM 1044 HB3 ARG A1013 -5.508 -11.918 -6.398 1.00 0.00 H +ATOM 1045 HB2 ARG A1013 -6.190 -12.220 -7.975 1.00 0.00 H +ATOM 1046 HG3 ARG A1013 -5.846 -9.772 -8.553 1.00 0.00 H +ATOM 1047 HG2 ARG A1013 -5.277 -9.519 -6.928 1.00 0.00 H +ATOM 1048 HD3 ARG A1013 -8.016 -10.667 -7.489 1.00 0.00 H +ATOM 1049 HD2 ARG A1013 -7.745 -8.939 -7.359 1.00 0.00 H +ATOM 1050 HE ARG A1013 -6.628 -10.269 -5.083 1.00 0.00 H +ATOM 1051 HH12 ARG A1013 -10.659 -9.688 -4.943 1.00 0.00 H +ATOM 1052 HH11 ARG A1013 -9.846 -9.606 -6.488 1.00 0.00 H +ATOM 1053 HH22 ARG A1013 -9.452 -10.130 -3.008 1.00 0.00 H +ATOM 1054 HH21 ARG A1013 -7.731 -10.389 -3.081 1.00 0.00 H +ATOM 1055 N LYS A1014 -2.465 -11.585 -6.149 1.00 16.95 N +ATOM 1056 CA LYS A1014 -1.365 -11.007 -5.380 1.00 19.83 C +ATOM 1057 C LYS A1014 -0.029 -11.027 -6.147 1.00 18.77 C +ATOM 1058 O LYS A1014 0.692 -10.033 -6.085 1.00 19.30 O +ATOM 1059 CB LYS A1014 -1.290 -11.703 -4.006 1.00 23.98 C +ATOM 1060 CG LYS A1014 -0.165 -11.189 -3.089 1.00 29.37 C +ATOM 1061 CD LYS A1014 -0.214 -11.818 -1.692 1.00 34.88 C +ATOM 1062 CE LYS A1014 0.941 -11.351 -0.800 1.00 39.37 C +ATOM 1063 NZ LYS A1014 0.903 -12.016 0.512 1.00 43.05 N1+ +ATOM 1064 H LYS A1014 -2.793 -12.490 -5.842 1.00 0.00 H +ATOM 1065 HA LYS A1014 -1.613 -9.960 -5.197 1.00 0.00 H +ATOM 1066 HB3 LYS A1014 -1.173 -12.777 -4.143 1.00 0.00 H +ATOM 1067 HB2 LYS A1014 -2.244 -11.568 -3.495 1.00 0.00 H +ATOM 1068 HG3 LYS A1014 -0.228 -10.104 -3.006 1.00 0.00 H +ATOM 1069 HG2 LYS A1014 0.808 -11.406 -3.533 1.00 0.00 H +ATOM 1070 HD3 LYS A1014 -0.189 -12.904 -1.786 1.00 0.00 H +ATOM 1071 HD2 LYS A1014 -1.166 -11.574 -1.218 1.00 0.00 H +ATOM 1072 HE3 LYS A1014 0.891 -10.272 -0.650 1.00 0.00 H +ATOM 1073 HE2 LYS A1014 1.899 -11.569 -1.273 1.00 0.00 H +ATOM 1074 HZ1 LYS A1014 0.966 -13.016 0.386 1.00 0.00 H +ATOM 1075 HZ2 LYS A1014 1.680 -11.696 1.073 1.00 0.00 H +ATOM 1076 HZ3 LYS A1014 0.036 -11.789 0.978 1.00 0.00 H +ATOM 1077 N GLU A1015 0.256 -12.118 -6.883 1.00 18.78 N +ATOM 1078 CA GLU A1015 1.435 -12.241 -7.748 1.00 20.06 C +ATOM 1079 C GLU A1015 1.454 -11.202 -8.880 1.00 19.57 C +ATOM 1080 O GLU A1015 2.464 -10.523 -9.049 1.00 18.20 O +ATOM 1081 CB GLU A1015 1.534 -13.656 -8.350 1.00 22.16 C +ATOM 1082 CG GLU A1015 1.802 -14.768 -7.321 1.00 24.43 C +ATOM 1083 CD GLU A1015 1.890 -16.159 -7.954 1.00 29.21 C +ATOM 1084 OE1 GLU A1015 1.463 -16.314 -9.121 1.00 28.91 O +ATOM 1085 OE2 GLU A1015 2.387 -17.065 -7.253 1.00 33.35 O1- +ATOM 1086 H GLU A1015 -0.381 -12.903 -6.882 1.00 0.00 H +ATOM 1087 HA GLU A1015 2.318 -12.070 -7.132 1.00 0.00 H +ATOM 1088 HB3 GLU A1015 2.332 -13.674 -9.095 1.00 0.00 H +ATOM 1089 HB2 GLU A1015 0.617 -13.879 -8.894 1.00 0.00 H +ATOM 1090 HG3 GLU A1015 1.019 -14.788 -6.564 1.00 0.00 H +ATOM 1091 HG2 GLU A1015 2.736 -14.564 -6.796 1.00 0.00 H +ATOM 1092 N VAL A1016 0.326 -11.084 -9.602 1.00 17.51 N +ATOM 1093 CA VAL A1016 0.128 -10.138 -10.701 1.00 16.20 C +ATOM 1094 C VAL A1016 0.143 -8.667 -10.233 1.00 16.29 C +ATOM 1095 O VAL A1016 0.708 -7.826 -10.933 1.00 16.60 O +ATOM 1096 CB VAL A1016 -1.206 -10.433 -11.450 1.00 15.71 C +ATOM 1097 CG1 VAL A1016 -1.633 -9.342 -12.451 1.00 14.99 C +ATOM 1098 CG2 VAL A1016 -1.148 -11.789 -12.177 1.00 16.48 C +ATOM 1099 H VAL A1016 -0.455 -11.692 -9.393 1.00 0.00 H +ATOM 1100 HA VAL A1016 0.954 -10.270 -11.404 1.00 0.00 H +ATOM 1101 HB VAL A1016 -2.001 -10.513 -10.705 1.00 0.00 H +ATOM 1102 HG11 VAL A1016 -2.418 -9.691 -13.119 1.00 0.00 H +ATOM 1103 HG12 VAL A1016 -2.015 -8.451 -11.950 1.00 0.00 H +ATOM 1104 HG13 VAL A1016 -0.790 -9.043 -13.073 1.00 0.00 H +ATOM 1105 HG21 VAL A1016 -2.116 -12.046 -12.608 1.00 0.00 H +ATOM 1106 HG22 VAL A1016 -0.421 -11.772 -12.987 1.00 0.00 H +ATOM 1107 HG23 VAL A1016 -0.867 -12.602 -11.510 1.00 0.00 H +ATOM 1108 N SER A1017 -0.445 -8.397 -9.054 1.00 15.78 N +ATOM 1109 CA ASER A1017 -0.485 -7.081 -8.416 0.40 17.21 C +ATOM 1110 CA BSER A1017 -0.467 -7.050 -8.389 0.30 16.75 C +ATOM 1111 C SER A1017 0.911 -6.587 -7.995 1.00 17.80 C +ATOM 1112 O SER A1017 1.237 -5.438 -8.281 1.00 17.35 O +ATOM 1113 CB ASER A1017 -1.485 -7.122 -7.243 0.40 17.36 C +ATOM 1114 CB BSER A1017 -1.485 -6.833 -7.261 0.30 16.45 C +ATOM 1115 OG ASER A1017 -1.633 -5.880 -6.593 0.40 18.01 O +ATOM 1116 OG BSER A1017 -1.185 -7.583 -6.101 0.30 15.82 O +ATOM 1117 H SER A1017 -0.894 -9.148 -8.546 1.00 0.00 H +ATOM 1118 HA ASER A1017 -0.866 -6.378 -9.158 0.40 0.00 H +ATOM 1119 HA BSER A1017 -0.744 -6.385 -9.207 0.30 0.00 H +ATOM 1120 HB3ASER A1017 -1.184 -7.866 -6.505 0.40 0.00 H +ATOM 1121 HB3BSER A1017 -2.481 -7.098 -7.616 0.30 0.00 H +ATOM 1122 HB2ASER A1017 -2.469 -7.409 -7.609 0.40 0.00 H +ATOM 1123 HB2BSER A1017 -1.524 -5.774 -7.007 0.30 0.00 H +ATOM 1124 HG ASER A1017 -2.128 -5.290 -7.168 0.40 0.00 H +ATOM 1125 HG BSER A1017 -1.849 -7.413 -5.429 0.30 0.00 H +ATOM 1126 N GLU A1018 1.724 -7.465 -7.382 1.00 18.86 N +ATOM 1127 CA GLU A1018 3.109 -7.175 -6.992 1.00 22.52 C +ATOM 1128 C GLU A1018 4.087 -7.058 -8.182 1.00 21.62 C +ATOM 1129 O GLU A1018 5.123 -6.411 -8.031 1.00 24.19 O +ATOM 1130 CB GLU A1018 3.586 -8.215 -5.958 1.00 25.55 C +ATOM 1131 CG GLU A1018 2.877 -8.061 -4.594 1.00 28.59 C +ATOM 1132 CD GLU A1018 3.284 -9.098 -3.544 1.00 34.21 C +ATOM 1133 OE1 GLU A1018 4.292 -9.805 -3.762 1.00 39.61 O +ATOM 1134 OE2 GLU A1018 2.573 -9.159 -2.518 1.00 40.69 O1- +ATOM 1135 H GLU A1018 1.391 -8.397 -7.171 1.00 0.00 H +ATOM 1136 HA GLU A1018 3.114 -6.200 -6.502 1.00 0.00 H +ATOM 1137 HB3 GLU A1018 4.663 -8.119 -5.813 1.00 0.00 H +ATOM 1138 HB2 GLU A1018 3.422 -9.221 -6.349 1.00 0.00 H +ATOM 1139 HG3 GLU A1018 1.797 -8.115 -4.719 1.00 0.00 H +ATOM 1140 HG2 GLU A1018 3.087 -7.072 -4.184 1.00 0.00 H +ATOM 1141 N GLU A1019 3.731 -7.635 -9.342 1.00 19.13 N +ATOM 1142 CA GLU A1019 4.428 -7.460 -10.622 1.00 19.49 C +ATOM 1143 C GLU A1019 3.970 -6.212 -11.404 1.00 18.88 C +ATOM 1144 O GLU A1019 4.535 -5.946 -12.465 1.00 20.24 O +ATOM 1145 CB GLU A1019 4.236 -8.730 -11.476 1.00 21.07 C +ATOM 1146 CG GLU A1019 5.064 -9.925 -10.970 1.00 23.53 C +ATOM 1147 CD GLU A1019 4.821 -11.228 -11.737 1.00 25.75 C +ATOM 1148 OE1 GLU A1019 3.922 -11.253 -12.605 1.00 24.19 O +ATOM 1149 OE2 GLU A1019 5.543 -12.201 -11.437 1.00 27.23 O1- +ATOM 1150 H GLU A1019 2.880 -8.180 -9.378 1.00 0.00 H +ATOM 1151 HA GLU A1019 5.496 -7.331 -10.439 1.00 0.00 H +ATOM 1152 HB3 GLU A1019 4.508 -8.540 -12.516 1.00 0.00 H +ATOM 1153 HB2 GLU A1019 3.177 -8.994 -11.488 1.00 0.00 H +ATOM 1154 HG3 GLU A1019 4.859 -10.101 -9.917 1.00 0.00 H +ATOM 1155 HG2 GLU A1019 6.125 -9.688 -11.037 1.00 0.00 H +ATOM 1156 N ASN A1020 2.965 -5.478 -10.897 1.00 16.69 N +ATOM 1157 CA ASN A1020 2.349 -4.345 -11.580 1.00 16.78 C +ATOM 1158 C ASN A1020 1.963 -3.258 -10.563 1.00 16.55 C +ATOM 1159 O ASN A1020 0.794 -2.890 -10.491 1.00 15.13 O +ATOM 1160 CB ASN A1020 1.156 -4.856 -12.433 1.00 15.50 C +ATOM 1161 CG ASN A1020 0.619 -3.824 -13.432 1.00 16.13 C +ATOM 1162 ND2 ASN A1020 -0.694 -3.592 -13.412 1.00 15.45 N +ATOM 1163 OD1 ASN A1020 1.375 -3.248 -14.211 1.00 17.14 O +ATOM 1164 H ASN A1020 2.549 -5.745 -10.015 1.00 0.00 H +ATOM 1165 HA ASN A1020 3.071 -3.851 -12.234 1.00 0.00 H +ATOM 1166 HB3 ASN A1020 0.356 -5.222 -11.788 1.00 0.00 H +ATOM 1167 HB2 ASN A1020 1.473 -5.714 -13.027 1.00 0.00 H +ATOM 1168 HD22 ASN A1020 -1.107 -2.929 -14.053 1.00 0.00 H +ATOM 1169 HD21 ASN A1020 -1.277 -4.044 -12.719 1.00 0.00 H +ATOM 1170 N HIS A1021 2.963 -2.744 -9.818 1.00 17.72 N +ATOM 1171 CA HIS A1021 2.908 -1.565 -8.930 1.00 17.62 C +ATOM 1172 C HIS A1021 1.694 -1.498 -7.973 1.00 16.16 C +ATOM 1173 O HIS A1021 1.098 -0.435 -7.797 1.00 16.49 O +ATOM 1174 CB HIS A1021 3.152 -0.261 -9.735 1.00 18.08 C +ATOM 1175 CG HIS A1021 2.266 -0.038 -10.938 1.00 17.66 C +ATOM 1176 CD2 HIS A1021 0.972 0.419 -11.057 1.00 17.11 C +ATOM 1177 ND1 HIS A1021 2.690 -0.300 -12.230 1.00 18.91 N +ATOM 1178 CE1 HIS A1021 1.669 -0.021 -13.042 1.00 17.78 C +ATOM 1179 NE2 HIS A1021 0.592 0.418 -12.401 1.00 17.78 N +ATOM 1180 H HIS A1021 3.892 -3.130 -9.939 1.00 0.00 H +ATOM 1181 HA HIS A1021 3.763 -1.666 -8.262 1.00 0.00 H +ATOM 1182 HB3 HIS A1021 4.185 -0.258 -10.083 1.00 0.00 H +ATOM 1183 HB2 HIS A1021 3.070 0.612 -9.087 1.00 0.00 H +ATOM 1184 HD2 HIS A1021 0.283 0.726 -10.284 1.00 0.00 H +ATOM 1185 HD1 HIS A1021 3.595 -0.654 -12.506 1.00 0.00 H +ATOM 1186 HE1 HIS A1021 1.714 -0.144 -14.114 1.00 0.00 H +ATOM 1187 N ASN A1022 1.358 -2.655 -7.377 1.00 15.33 N +ATOM 1188 CA ASN A1022 0.234 -2.895 -6.460 1.00 16.60 C +ATOM 1189 C ASN A1022 -1.146 -2.660 -7.115 1.00 16.10 C +ATOM 1190 O ASN A1022 -2.040 -2.110 -6.472 1.00 16.96 O +ATOM 1191 CB ASN A1022 0.395 -2.136 -5.113 1.00 18.52 C +ATOM 1192 CG ASN A1022 1.760 -2.332 -4.445 1.00 23.35 C +ATOM 1193 ND2 ASN A1022 2.055 -3.549 -3.982 1.00 27.40 N +ATOM 1194 OD1 ASN A1022 2.541 -1.388 -4.345 1.00 28.18 O +ATOM 1195 H ASN A1022 1.908 -3.475 -7.593 1.00 0.00 H +ATOM 1196 HA ASN A1022 0.247 -3.959 -6.231 1.00 0.00 H +ATOM 1197 HB3 ASN A1022 -0.375 -2.455 -4.409 1.00 0.00 H +ATOM 1198 HB2 ASN A1022 0.237 -1.067 -5.264 1.00 0.00 H +ATOM 1199 HD22 ASN A1022 2.948 -3.721 -3.542 1.00 0.00 H +ATOM 1200 HD21 ASN A1022 1.394 -4.313 -4.074 1.00 0.00 H +ATOM 1201 N HIS A1023 -1.299 -3.101 -8.377 1.00 15.59 N +ATOM 1202 CA HIS A1023 -2.520 -2.963 -9.168 1.00 14.94 C +ATOM 1203 C HIS A1023 -2.772 -4.259 -9.950 1.00 14.07 C +ATOM 1204 O HIS A1023 -2.058 -4.545 -10.911 1.00 14.64 O +ATOM 1205 CB HIS A1023 -2.401 -1.722 -10.083 1.00 15.20 C +ATOM 1206 CG HIS A1023 -3.586 -1.458 -10.980 1.00 14.47 C +ATOM 1207 CD2 HIS A1023 -4.899 -1.220 -10.627 1.00 14.13 C +ATOM 1208 ND1 HIS A1023 -3.479 -1.404 -12.376 1.00 14.99 N +ATOM 1209 CE1 HIS A1023 -4.702 -1.110 -12.798 1.00 13.64 C +ATOM 1210 NE2 HIS A1023 -5.587 -1.002 -11.807 1.00 14.59 N +ATOM 1211 H HIS A1023 -0.510 -3.517 -8.855 1.00 0.00 H +ATOM 1212 HA HIS A1023 -3.372 -2.806 -8.503 1.00 0.00 H +ATOM 1213 HB3 HIS A1023 -1.515 -1.799 -10.712 1.00 0.00 H +ATOM 1214 HB2 HIS A1023 -2.250 -0.832 -9.471 1.00 0.00 H +ATOM 1215 HD2 HIS A1023 -5.381 -1.182 -9.661 1.00 0.00 H +ATOM 1216 HE1 HIS A1023 -4.956 -0.980 -13.839 1.00 0.00 H +ATOM 1217 HE2 HIS A1023 -6.570 -0.792 -11.904 1.00 0.00 H +ATOM 1218 N ALA A1024 -3.801 -5.012 -9.526 1.00 15.33 N +ATOM 1219 CA ALA A1024 -4.257 -6.240 -10.180 1.00 14.66 C +ATOM 1220 C ALA A1024 -4.977 -6.008 -11.520 1.00 14.53 C +ATOM 1221 O ALA A1024 -5.016 -6.931 -12.331 1.00 13.54 O +ATOM 1222 CB ALA A1024 -5.199 -6.991 -9.229 1.00 15.67 C +ATOM 1223 H ALA A1024 -4.334 -4.716 -8.718 1.00 0.00 H +ATOM 1224 HA ALA A1024 -3.387 -6.872 -10.371 1.00 0.00 H +ATOM 1225 HB1 ALA A1024 -5.581 -7.895 -9.703 1.00 0.00 H +ATOM 1226 HB2 ALA A1024 -4.691 -7.288 -8.312 1.00 0.00 H +ATOM 1227 HB3 ALA A1024 -6.059 -6.381 -8.951 1.00 0.00 H +ATOM 1228 N ASN A1025 -5.554 -4.806 -11.713 1.00 13.31 N +ATOM 1229 CA ASN A1025 -6.371 -4.406 -12.867 1.00 12.99 C +ATOM 1230 C ASN A1025 -7.606 -5.319 -13.033 1.00 12.89 C +ATOM 1231 O ASN A1025 -7.851 -5.855 -14.115 1.00 13.54 O +ATOM 1232 CB ASN A1025 -5.492 -4.322 -14.141 1.00 12.67 C +ATOM 1233 CG ASN A1025 -6.057 -3.444 -15.263 1.00 13.38 C +ATOM 1234 ND2 ASN A1025 -5.603 -3.693 -16.491 1.00 13.40 N +ATOM 1235 OD1 ASN A1025 -6.865 -2.546 -15.032 1.00 14.28 O +ATOM 1236 H ASN A1025 -5.479 -4.114 -10.981 1.00 0.00 H +ATOM 1237 HA ASN A1025 -6.797 -3.426 -12.652 1.00 0.00 H +ATOM 1238 HB3 ASN A1025 -5.265 -5.317 -14.519 1.00 0.00 H +ATOM 1239 HB2 ASN A1025 -4.531 -3.879 -13.877 1.00 0.00 H +ATOM 1240 HD22 ASN A1025 -5.900 -3.135 -17.282 1.00 0.00 H +ATOM 1241 HD21 ASN A1025 -4.915 -4.421 -16.637 1.00 0.00 H +ATOM 1242 N GLU A1026 -8.330 -5.510 -11.920 1.00 12.55 N +ATOM 1243 CA GLU A1026 -9.454 -6.432 -11.814 1.00 12.83 C +ATOM 1244 C GLU A1026 -10.733 -5.846 -12.432 1.00 12.79 C +ATOM 1245 O GLU A1026 -11.101 -4.717 -12.104 1.00 12.71 O +ATOM 1246 CB GLU A1026 -9.628 -6.825 -10.337 1.00 13.21 C +ATOM 1247 CG GLU A1026 -10.789 -7.799 -10.075 1.00 14.33 C +ATOM 1248 CD GLU A1026 -10.848 -8.191 -8.606 1.00 15.26 C +ATOM 1249 OE1 GLU A1026 -11.566 -7.499 -7.854 1.00 15.92 O +ATOM 1250 OE2 GLU A1026 -10.194 -9.196 -8.255 1.00 16.85 O1- +ATOM 1251 H GLU A1026 -8.074 -5.019 -11.073 1.00 0.00 H +ATOM 1252 HA GLU A1026 -9.182 -7.336 -12.356 1.00 0.00 H +ATOM 1253 HB3 GLU A1026 -9.767 -5.925 -9.734 1.00 0.00 H +ATOM 1254 HB2 GLU A1026 -8.699 -7.278 -9.986 1.00 0.00 H +ATOM 1255 HG3 GLU A1026 -10.672 -8.695 -10.686 1.00 0.00 H +ATOM 1256 HG2 GLU A1026 -11.748 -7.360 -10.353 1.00 0.00 H +ATOM 1257 N ARG A1027 -11.385 -6.645 -13.291 1.00 12.57 N +ATOM 1258 CA ARG A1027 -12.628 -6.312 -13.988 1.00 13.43 C +ATOM 1259 C ARG A1027 -13.673 -7.416 -13.778 1.00 13.47 C +ATOM 1260 O ARG A1027 -13.307 -8.573 -13.566 1.00 15.54 O +ATOM 1261 CB ARG A1027 -12.363 -6.158 -15.504 1.00 14.05 C +ATOM 1262 CG ARG A1027 -11.196 -5.239 -15.895 1.00 14.83 C +ATOM 1263 CD ARG A1027 -11.386 -3.763 -15.517 1.00 15.54 C +ATOM 1264 NE ARG A1027 -10.188 -2.980 -15.847 1.00 15.55 N +ATOM 1265 CZ ARG A1027 -9.819 -2.583 -17.077 1.00 15.81 C +ATOM 1266 NH1 ARG A1027 -10.570 -2.831 -18.158 1.00 16.71 N +ATOM 1267 NH2 ARG A1027 -8.672 -1.916 -17.236 1.00 16.30 N1+ +ATOM 1268 H ARG A1027 -11.016 -7.569 -13.481 1.00 0.00 H +ATOM 1269 HA ARG A1027 -13.045 -5.384 -13.595 1.00 0.00 H +ATOM 1270 HB3 ARG A1027 -13.272 -5.809 -15.998 1.00 0.00 H +ATOM 1271 HB2 ARG A1027 -12.150 -7.140 -15.929 1.00 0.00 H +ATOM 1272 HG3 ARG A1027 -11.118 -5.295 -16.979 1.00 0.00 H +ATOM 1273 HG2 ARG A1027 -10.248 -5.614 -15.510 1.00 0.00 H +ATOM 1274 HD3 ARG A1027 -11.627 -3.659 -14.461 1.00 0.00 H +ATOM 1275 HD2 ARG A1027 -12.224 -3.327 -16.059 1.00 0.00 H +ATOM 1276 HE ARG A1027 -9.569 -2.779 -15.071 1.00 0.00 H +ATOM 1277 HH12 ARG A1027 -10.258 -2.534 -19.073 1.00 0.00 H +ATOM 1278 HH11 ARG A1027 -11.458 -3.314 -18.075 1.00 0.00 H +ATOM 1279 HH22 ARG A1027 -8.404 -1.591 -18.159 1.00 0.00 H +ATOM 1280 HH21 ARG A1027 -8.054 -1.762 -16.448 1.00 0.00 H +ATOM 1281 N MET A1028 -14.955 -7.040 -13.907 1.00 13.16 N +ATOM 1282 CA MET A1028 -16.078 -7.972 -13.973 1.00 12.99 C +ATOM 1283 C MET A1028 -16.497 -8.127 -15.444 1.00 12.14 C +ATOM 1284 O MET A1028 -17.021 -7.177 -16.024 1.00 11.92 O +ATOM 1285 CB MET A1028 -17.241 -7.466 -13.098 1.00 14.39 C +ATOM 1286 CG MET A1028 -16.955 -7.437 -11.587 1.00 15.98 C +ATOM 1287 SD MET A1028 -16.524 -9.022 -10.807 1.00 17.79 S +ATOM 1288 CE MET A1028 -17.962 -10.041 -11.238 1.00 19.65 C +ATOM 1289 H MET A1028 -15.174 -6.069 -14.086 1.00 0.00 H +ATOM 1290 HA MET A1028 -15.782 -8.945 -13.590 1.00 0.00 H +ATOM 1291 HB3 MET A1028 -18.103 -8.106 -13.264 1.00 0.00 H +ATOM 1292 HB2 MET A1028 -17.543 -6.468 -13.417 1.00 0.00 H +ATOM 1293 HG3 MET A1028 -17.831 -7.045 -11.069 1.00 0.00 H +ATOM 1294 HG2 MET A1028 -16.146 -6.736 -11.380 1.00 0.00 H +ATOM 1295 HE1 MET A1028 -17.916 -10.993 -10.709 1.00 0.00 H +ATOM 1296 HE2 MET A1028 -18.887 -9.535 -10.963 1.00 0.00 H +ATOM 1297 HE3 MET A1028 -17.983 -10.251 -12.308 1.00 0.00 H +ATOM 1298 N LEU A1029 -16.224 -9.306 -16.025 1.00 11.86 N +ATOM 1299 CA LEU A1029 -16.402 -9.593 -17.451 1.00 11.83 C +ATOM 1300 C LEU A1029 -17.211 -10.882 -17.641 1.00 12.46 C +ATOM 1301 O LEU A1029 -17.058 -11.826 -16.867 1.00 13.63 O +ATOM 1302 CB LEU A1029 -15.019 -9.761 -18.117 1.00 12.71 C +ATOM 1303 CG LEU A1029 -14.102 -8.522 -18.082 1.00 12.91 C +ATOM 1304 CD1 LEU A1029 -12.658 -8.898 -18.445 1.00 13.93 C +ATOM 1305 CD2 LEU A1029 -14.623 -7.406 -18.999 1.00 14.13 C +ATOM 1306 H LEU A1029 -15.826 -10.054 -15.469 1.00 0.00 H +ATOM 1307 HA LEU A1029 -16.948 -8.787 -17.943 1.00 0.00 H +ATOM 1308 HB3 LEU A1029 -15.168 -10.044 -19.158 1.00 0.00 H +ATOM 1309 HB2 LEU A1029 -14.501 -10.598 -17.643 1.00 0.00 H +ATOM 1310 HG LEU A1029 -14.072 -8.127 -17.067 1.00 0.00 H +ATOM 1311 HD11 LEU A1029 -12.057 -8.015 -18.663 1.00 0.00 H +ATOM 1312 HD12 LEU A1029 -12.171 -9.417 -17.621 1.00 0.00 H +ATOM 1313 HD13 LEU A1029 -12.620 -9.555 -19.314 1.00 0.00 H +ATOM 1314 HD21 LEU A1029 -13.954 -6.547 -18.990 1.00 0.00 H +ATOM 1315 HD22 LEU A1029 -14.707 -7.747 -20.031 1.00 0.00 H +ATOM 1316 HD23 LEU A1029 -15.605 -7.052 -18.686 1.00 0.00 H +ATOM 1317 N PHE A1030 -18.024 -10.911 -18.706 1.00 12.00 N +ATOM 1318 CA PHE A1030 -18.840 -12.059 -19.097 1.00 11.91 C +ATOM 1319 C PHE A1030 -18.013 -13.188 -19.730 1.00 12.30 C +ATOM 1320 O PHE A1030 -16.986 -12.921 -20.356 1.00 13.01 O +ATOM 1321 CB PHE A1030 -19.960 -11.600 -20.054 1.00 12.30 C +ATOM 1322 CG PHE A1030 -20.964 -10.671 -19.402 1.00 12.95 C +ATOM 1323 CD1 PHE A1030 -21.970 -11.193 -18.561 1.00 13.19 C +ATOM 1324 CD2 PHE A1030 -20.786 -9.273 -19.476 1.00 13.95 C +ATOM 1325 CE1 PHE A1030 -22.795 -10.332 -17.851 1.00 13.13 C +ATOM 1326 CE2 PHE A1030 -21.624 -8.429 -18.763 1.00 14.53 C +ATOM 1327 CZ PHE A1030 -22.618 -8.958 -17.949 1.00 14.75 C +ATOM 1328 H PHE A1030 -18.054 -10.116 -19.331 1.00 0.00 H +ATOM 1329 HA PHE A1030 -19.307 -12.446 -18.193 1.00 0.00 H +ATOM 1330 HB3 PHE A1030 -20.506 -12.467 -20.428 1.00 0.00 H +ATOM 1331 HB2 PHE A1030 -19.536 -11.110 -20.932 1.00 0.00 H +ATOM 1332 HD1 PHE A1030 -22.090 -12.262 -18.453 1.00 0.00 H +ATOM 1333 HD2 PHE A1030 -19.996 -8.856 -20.083 1.00 0.00 H +ATOM 1334 HE1 PHE A1030 -23.564 -10.730 -17.206 1.00 0.00 H +ATOM 1335 HE2 PHE A1030 -21.490 -7.359 -18.831 1.00 0.00 H +ATOM 1336 HZ PHE A1030 -23.249 -8.298 -17.375 1.00 0.00 H +ATOM 1337 N HIS A1031 -18.515 -14.424 -19.586 1.00 12.21 N +ATOM 1338 CA HIS A1031 -17.975 -15.620 -20.222 1.00 12.97 C +ATOM 1339 C HIS A1031 -19.113 -16.597 -20.539 1.00 13.61 C +ATOM 1340 O HIS A1031 -19.849 -16.978 -19.630 1.00 13.46 O +ATOM 1341 CB HIS A1031 -16.907 -16.272 -19.324 1.00 12.97 C +ATOM 1342 CG HIS A1031 -16.247 -17.478 -19.941 1.00 13.17 C +ATOM 1343 CD2 HIS A1031 -16.447 -18.828 -19.758 1.00 13.48 C +ATOM 1344 ND1 HIS A1031 -15.254 -17.377 -20.897 1.00 13.47 N +ATOM 1345 CE1 HIS A1031 -14.906 -18.614 -21.245 1.00 14.35 C +ATOM 1346 NE2 HIS A1031 -15.591 -19.547 -20.596 1.00 13.93 N +ATOM 1347 H HIS A1031 -19.353 -14.559 -19.033 1.00 0.00 H +ATOM 1348 HA HIS A1031 -17.498 -15.325 -21.155 1.00 0.00 H +ATOM 1349 HB3 HIS A1031 -17.334 -16.565 -18.367 1.00 0.00 H +ATOM 1350 HB2 HIS A1031 -16.132 -15.544 -19.098 1.00 0.00 H +ATOM 1351 HD2 HIS A1031 -17.140 -19.333 -19.100 1.00 0.00 H +ATOM 1352 HD1 HIS A1031 -14.851 -16.524 -21.273 1.00 0.00 H +ATOM 1353 HE1 HIS A1031 -14.145 -18.831 -21.979 1.00 0.00 H +ATOM 1354 N GLY A1032 -19.204 -17.008 -21.813 1.00 12.75 N +ATOM 1355 CA GLY A1032 -20.115 -18.050 -22.279 1.00 13.57 C +ATOM 1356 C GLY A1032 -19.272 -19.184 -22.857 1.00 13.69 C +ATOM 1357 O GLY A1032 -18.236 -18.939 -23.475 1.00 15.22 O +ATOM 1358 H GLY A1032 -18.539 -16.658 -22.491 1.00 0.00 H +ATOM 1359 HA3 GLY A1032 -20.765 -17.657 -23.056 1.00 0.00 H +ATOM 1360 HA2 GLY A1032 -20.757 -18.422 -21.480 1.00 0.00 H +ATOM 1361 N SER A1033 -19.731 -20.428 -22.661 1.00 14.00 N +ATOM 1362 CA SER A1033 -18.994 -21.644 -23.001 1.00 14.18 C +ATOM 1363 C SER A1033 -19.921 -22.872 -22.931 1.00 16.69 C +ATOM 1364 O SER A1033 -20.783 -22.917 -22.052 1.00 16.42 O +ATOM 1365 CB SER A1033 -17.814 -21.789 -22.013 1.00 14.83 C +ATOM 1366 OG SER A1033 -17.130 -23.017 -22.147 1.00 15.39 O +ATOM 1367 H SER A1033 -20.595 -20.566 -22.151 1.00 0.00 H +ATOM 1368 HA SER A1033 -18.608 -21.518 -24.012 1.00 0.00 H +ATOM 1369 HB3 SER A1033 -18.158 -21.702 -20.982 1.00 0.00 H +ATOM 1370 HB2 SER A1033 -17.093 -20.992 -22.179 1.00 0.00 H +ATOM 1371 HG SER A1033 -16.210 -22.874 -21.893 1.00 0.00 H +ATOM 1372 N PRO A1034 -19.674 -23.899 -23.780 1.00 17.14 N +ATOM 1373 CA PRO A1034 -20.302 -25.224 -23.609 1.00 19.11 C +ATOM 1374 C PRO A1034 -19.816 -26.018 -22.372 1.00 20.40 C +ATOM 1375 O PRO A1034 -20.381 -27.076 -22.099 1.00 22.04 O +ATOM 1376 CB PRO A1034 -19.957 -25.942 -24.924 1.00 19.93 C +ATOM 1377 CG PRO A1034 -18.607 -25.369 -25.317 1.00 20.73 C +ATOM 1378 CD PRO A1034 -18.722 -23.909 -24.897 1.00 18.71 C +ATOM 1379 HA PRO A1034 -21.384 -25.123 -23.531 1.00 0.00 H +ATOM 1380 HB3 PRO A1034 -20.700 -25.687 -25.682 1.00 0.00 H +ATOM 1381 HB2 PRO A1034 -19.933 -27.030 -24.845 1.00 0.00 H +ATOM 1382 HG3 PRO A1034 -18.364 -25.500 -26.371 1.00 0.00 H +ATOM 1383 HG2 PRO A1034 -17.824 -25.853 -24.731 1.00 0.00 H +ATOM 1384 HD2 PRO A1034 -17.741 -23.506 -24.652 1.00 0.00 H +ATOM 1385 HD3 PRO A1034 -19.137 -23.318 -25.710 1.00 0.00 H +ATOM 1386 N PHE A1035 -18.800 -25.503 -21.656 1.00 18.63 N +ATOM 1387 CA PHE A1035 -18.149 -26.132 -20.505 1.00 19.78 C +ATOM 1388 C PHE A1035 -18.480 -25.406 -19.183 1.00 19.06 C +ATOM 1389 O PHE A1035 -17.736 -25.578 -18.220 1.00 19.10 O +ATOM 1390 CB PHE A1035 -16.619 -26.131 -20.740 1.00 21.82 C +ATOM 1391 CG PHE A1035 -16.140 -26.660 -22.083 1.00 23.95 C +ATOM 1392 CD1 PHE A1035 -16.572 -27.916 -22.560 1.00 27.75 C +ATOM 1393 CD2 PHE A1035 -15.190 -25.931 -22.831 1.00 26.28 C +ATOM 1394 CE1 PHE A1035 -16.101 -28.395 -23.775 1.00 29.34 C +ATOM 1395 CE2 PHE A1035 -14.725 -26.433 -24.039 1.00 27.57 C +ATOM 1396 CZ PHE A1035 -15.187 -27.654 -24.513 1.00 27.71 C +ATOM 1397 H PHE A1035 -18.384 -24.630 -21.955 1.00 0.00 H +ATOM 1398 HA PHE A1035 -18.485 -27.164 -20.402 1.00 0.00 H +ATOM 1399 HB3 PHE A1035 -16.129 -26.725 -19.967 1.00 0.00 H +ATOM 1400 HB2 PHE A1035 -16.240 -25.116 -20.621 1.00 0.00 H +ATOM 1401 HD1 PHE A1035 -17.279 -28.502 -21.992 1.00 0.00 H +ATOM 1402 HD2 PHE A1035 -14.824 -24.979 -22.475 1.00 0.00 H +ATOM 1403 HE1 PHE A1035 -16.445 -29.349 -24.146 1.00 0.00 H +ATOM 1404 HE2 PHE A1035 -14.000 -25.873 -24.611 1.00 0.00 H +ATOM 1405 HZ PHE A1035 -14.826 -28.032 -25.459 1.00 0.00 H +ATOM 1406 N VAL A1036 -19.567 -24.611 -19.145 1.00 20.31 N +ATOM 1407 CA VAL A1036 -19.998 -23.799 -17.997 1.00 21.38 C +ATOM 1408 C VAL A1036 -20.158 -24.559 -16.659 1.00 22.80 C +ATOM 1409 O VAL A1036 -19.802 -24.003 -15.620 1.00 20.49 O +ATOM 1410 CB VAL A1036 -21.308 -23.020 -18.321 1.00 22.63 C +ATOM 1411 CG1 VAL A1036 -22.516 -23.920 -18.645 1.00 24.21 C +ATOM 1412 CG2 VAL A1036 -21.703 -22.001 -17.235 1.00 24.50 C +ATOM 1413 H VAL A1036 -20.132 -24.524 -19.977 1.00 0.00 H +ATOM 1414 HA VAL A1036 -19.208 -23.062 -17.843 1.00 0.00 H +ATOM 1415 HB VAL A1036 -21.091 -22.442 -19.219 1.00 0.00 H +ATOM 1416 HG11 VAL A1036 -23.369 -23.321 -18.964 1.00 0.00 H +ATOM 1417 HG12 VAL A1036 -22.292 -24.616 -19.453 1.00 0.00 H +ATOM 1418 HG13 VAL A1036 -22.839 -24.503 -17.783 1.00 0.00 H +ATOM 1419 HG21 VAL A1036 -22.489 -21.333 -17.590 1.00 0.00 H +ATOM 1420 HG22 VAL A1036 -22.073 -22.486 -16.330 1.00 0.00 H +ATOM 1421 HG23 VAL A1036 -20.849 -21.389 -16.956 1.00 0.00 H +ATOM 1422 N ASN A1037 -20.631 -25.818 -16.709 1.00 25.60 N +ATOM 1423 CA AASN A1037 -20.783 -26.685 -15.535 0.50 26.77 C +ATOM 1424 CA BASN A1037 -20.743 -26.774 -15.609 0.50 26.45 C +ATOM 1425 C ASN A1037 -19.426 -27.152 -14.979 1.00 25.98 C +ATOM 1426 O ASN A1037 -19.256 -27.158 -13.762 1.00 27.65 O +ATOM 1427 CB AASN A1037 -21.692 -27.892 -15.863 0.50 28.54 C +ATOM 1428 CB BASN A1037 -21.559 -28.025 -15.984 0.50 27.89 C +ATOM 1429 CG AASN A1037 -23.127 -27.494 -16.226 0.50 30.37 C +ATOM 1430 CG BASN A1037 -21.842 -28.938 -14.786 0.50 29.44 C +ATOM 1431 ND2AASN A1037 -23.903 -27.041 -15.240 0.50 31.22 N +ATOM 1432 ND2BASN A1037 -21.602 -30.227 -14.971 0.50 29.79 N +ATOM 1433 OD1AASN A1037 -23.532 -27.599 -17.381 0.50 31.96 O +ATOM 1434 OD1BASN A1037 -22.278 -28.495 -13.725 0.50 29.32 O +ATOM 1435 H ASN A1037 -20.883 -26.221 -17.602 1.00 0.00 H +ATOM 1436 HA AASN A1037 -21.280 -26.090 -14.766 0.50 0.00 H +ATOM 1437 HA BASN A1037 -21.281 -26.264 -14.809 0.50 0.00 H +ATOM 1438 HB3AASN A1037 -21.744 -28.562 -15.003 0.50 0.00 H +ATOM 1439 HB3BASN A1037 -21.027 -28.588 -16.751 0.50 0.00 H +ATOM 1440 HB2AASN A1037 -21.264 -28.479 -16.678 0.50 0.00 H +ATOM 1441 HB2BASN A1037 -22.502 -27.720 -16.437 0.50 0.00 H +ATOM 1442 HD22AASN A1037 -24.861 -26.784 -15.430 0.50 0.00 H +ATOM 1443 HD22BASN A1037 -21.767 -30.884 -14.222 0.50 0.00 H +ATOM 1444 HD21AASN A1037 -23.549 -26.967 -14.298 0.50 0.00 H +ATOM 1445 HD21BASN A1037 -21.254 -30.553 -15.861 0.50 0.00 H +ATOM 1446 N ALA A1038 -18.474 -27.489 -15.866 1.00 24.30 N +ATOM 1447 CA ALA A1038 -17.102 -27.841 -15.497 1.00 24.76 C +ATOM 1448 C ALA A1038 -16.301 -26.660 -14.923 1.00 23.55 C +ATOM 1449 O ALA A1038 -15.487 -26.883 -14.030 1.00 23.83 O +ATOM 1450 CB ALA A1038 -16.375 -28.448 -16.706 1.00 26.78 C +ATOM 1451 H ALA A1038 -18.677 -27.461 -16.856 1.00 0.00 H +ATOM 1452 HA ALA A1038 -17.157 -28.605 -14.720 1.00 0.00 H +ATOM 1453 HB1 ALA A1038 -15.338 -28.686 -16.468 1.00 0.00 H +ATOM 1454 HB2 ALA A1038 -16.855 -29.372 -17.028 1.00 0.00 H +ATOM 1455 HB3 ALA A1038 -16.365 -27.766 -17.557 1.00 0.00 H +ATOM 1456 N ILE A1039 -16.557 -25.439 -15.426 1.00 18.38 N +ATOM 1457 CA ILE A1039 -15.893 -24.206 -15.001 1.00 17.33 C +ATOM 1458 C ILE A1039 -16.275 -23.773 -13.571 1.00 17.21 C +ATOM 1459 O ILE A1039 -15.383 -23.358 -12.835 1.00 18.61 O +ATOM 1460 CB ILE A1039 -16.147 -23.039 -16.002 1.00 15.94 C +ATOM 1461 CG1 ILE A1039 -15.442 -23.316 -17.347 1.00 16.28 C +ATOM 1462 CG2 ILE A1039 -15.728 -21.640 -15.501 1.00 15.39 C +ATOM 1463 CD1 ILE A1039 -15.965 -22.474 -18.520 1.00 16.29 C +ATOM 1464 H ILE A1039 -17.230 -25.346 -16.175 1.00 0.00 H +ATOM 1465 HA ILE A1039 -14.818 -24.406 -14.996 1.00 0.00 H +ATOM 1466 HB ILE A1039 -17.221 -23.006 -16.193 1.00 0.00 H +ATOM 1467 HG13 ILE A1039 -15.532 -24.366 -17.617 1.00 0.00 H +ATOM 1468 HG12 ILE A1039 -14.374 -23.136 -17.228 1.00 0.00 H +ATOM 1469 HG21 ILE A1039 -15.869 -20.889 -16.276 1.00 0.00 H +ATOM 1470 HG22 ILE A1039 -16.323 -21.311 -14.651 1.00 0.00 H +ATOM 1471 HG23 ILE A1039 -14.678 -21.620 -15.208 1.00 0.00 H +ATOM 1472 HD11 ILE A1039 -15.915 -23.037 -19.451 1.00 0.00 H +ATOM 1473 HD12 ILE A1039 -17.001 -22.166 -18.379 1.00 0.00 H +ATOM 1474 HD13 ILE A1039 -15.363 -21.576 -18.648 1.00 0.00 H +ATOM 1475 N ILE A1040 -17.560 -23.887 -13.183 1.00 17.81 N +ATOM 1476 CA ILE A1040 -18.000 -23.538 -11.825 1.00 19.62 C +ATOM 1477 C ILE A1040 -17.550 -24.548 -10.751 1.00 20.32 C +ATOM 1478 O ILE A1040 -17.344 -24.130 -9.613 1.00 20.35 O +ATOM 1479 CB ILE A1040 -19.537 -23.328 -11.702 1.00 21.30 C +ATOM 1480 CG1 ILE A1040 -20.398 -24.573 -12.032 1.00 21.24 C +ATOM 1481 CG2 ILE A1040 -19.979 -22.101 -12.516 1.00 21.16 C +ATOM 1482 CD1 ILE A1040 -21.879 -24.427 -11.657 1.00 23.69 C +ATOM 1483 H ILE A1040 -18.265 -24.217 -13.828 1.00 0.00 H +ATOM 1484 HA ILE A1040 -17.529 -22.588 -11.565 1.00 0.00 H +ATOM 1485 HB ILE A1040 -19.738 -23.081 -10.658 1.00 0.00 H +ATOM 1486 HG13 ILE A1040 -20.019 -25.459 -11.524 1.00 0.00 H +ATOM 1487 HG12 ILE A1040 -20.321 -24.783 -13.096 1.00 0.00 H +ATOM 1488 HG21 ILE A1040 -21.025 -21.851 -12.338 1.00 0.00 H +ATOM 1489 HG22 ILE A1040 -19.389 -21.222 -12.257 1.00 0.00 H +ATOM 1490 HG23 ILE A1040 -19.855 -22.277 -13.584 1.00 0.00 H +ATOM 1491 HD11 ILE A1040 -22.351 -25.405 -11.560 1.00 0.00 H +ATOM 1492 HD12 ILE A1040 -22.004 -23.908 -10.707 1.00 0.00 H +ATOM 1493 HD13 ILE A1040 -22.426 -23.872 -12.420 1.00 0.00 H +ATOM 1494 N HIS A1041 -17.390 -25.832 -11.123 1.00 19.92 N +ATOM 1495 CA HIS A1041 -17.028 -26.910 -10.204 1.00 21.11 C +ATOM 1496 C HIS A1041 -15.512 -27.115 -10.060 1.00 21.84 C +ATOM 1497 O HIS A1041 -15.047 -27.254 -8.928 1.00 23.02 O +ATOM 1498 CB HIS A1041 -17.743 -28.218 -10.609 1.00 21.47 C +ATOM 1499 CG HIS A1041 -19.215 -28.247 -10.271 1.00 23.30 C +ATOM 1500 CD2 HIS A1041 -20.298 -28.508 -11.086 1.00 23.38 C +ATOM 1501 ND1 HIS A1041 -19.684 -28.011 -8.973 1.00 24.84 N +ATOM 1502 CE1 HIS A1041 -21.004 -28.107 -9.058 1.00 25.01 C +ATOM 1503 NE2 HIS A1041 -21.423 -28.400 -10.288 1.00 25.49 N +ATOM 1504 H HIS A1041 -17.574 -26.099 -12.080 1.00 0.00 H +ATOM 1505 HA HIS A1041 -17.381 -26.647 -9.207 1.00 0.00 H +ATOM 1506 HB3 HIS A1041 -17.285 -29.072 -10.109 1.00 0.00 H +ATOM 1507 HB2 HIS A1041 -17.624 -28.397 -11.679 1.00 0.00 H +ATOM 1508 HD2 HIS A1041 -20.360 -28.750 -12.136 1.00 0.00 H +ATOM 1509 HE1 HIS A1041 -21.666 -27.967 -8.216 1.00 0.00 H +ATOM 1510 HE2 HIS A1041 -22.382 -28.528 -10.579 1.00 0.00 H +ATOM 1511 N LYS A1042 -14.775 -27.145 -11.183 1.00 22.14 N +ATOM 1512 CA LYS A1042 -13.334 -27.423 -11.213 1.00 24.48 C +ATOM 1513 C LYS A1042 -12.473 -26.165 -11.403 1.00 22.24 C +ATOM 1514 O LYS A1042 -11.262 -26.257 -11.199 1.00 23.81 O +ATOM 1515 CB LYS A1042 -13.026 -28.454 -12.319 1.00 29.65 C +ATOM 1516 CG LYS A1042 -13.620 -29.845 -12.032 1.00 34.53 C +ATOM 1517 CD LYS A1042 -13.243 -30.904 -13.084 1.00 39.82 C +ATOM 1518 CE LYS A1042 -13.934 -30.732 -14.446 1.00 41.95 C +ATOM 1519 NZ LYS A1042 -15.388 -30.946 -14.352 1.00 43.95 N1+ +ATOM 1520 H LYS A1042 -15.220 -27.011 -12.082 1.00 0.00 H +ATOM 1521 HA LYS A1042 -13.022 -27.865 -10.265 1.00 0.00 H +ATOM 1522 HB3 LYS A1042 -11.944 -28.571 -12.408 1.00 0.00 H +ATOM 1523 HB2 LYS A1042 -13.360 -28.080 -13.285 1.00 0.00 H +ATOM 1524 HG3 LYS A1042 -14.705 -29.778 -11.942 1.00 0.00 H +ATOM 1525 HG2 LYS A1042 -13.264 -30.183 -11.058 1.00 0.00 H +ATOM 1526 HD3 LYS A1042 -13.464 -31.896 -12.687 1.00 0.00 H +ATOM 1527 HD2 LYS A1042 -12.163 -30.887 -13.234 1.00 0.00 H +ATOM 1528 HE3 LYS A1042 -13.530 -31.454 -15.156 1.00 0.00 H +ATOM 1529 HE2 LYS A1042 -13.743 -29.742 -14.860 1.00 0.00 H +ATOM 1530 HZ1 LYS A1042 -15.807 -30.845 -15.266 1.00 0.00 H +ATOM 1531 HZ2 LYS A1042 -15.572 -31.875 -14.000 1.00 0.00 H +ATOM 1532 HZ3 LYS A1042 -15.787 -30.263 -13.722 1.00 0.00 H +ATOM 1533 N GLY A1043 -13.084 -25.028 -11.773 1.00 21.48 N +ATOM 1534 CA GLY A1043 -12.390 -23.769 -12.050 1.00 20.20 C +ATOM 1535 C GLY A1043 -11.957 -23.705 -13.520 1.00 21.07 C +ATOM 1536 O GLY A1043 -11.968 -24.708 -14.234 1.00 22.15 O +ATOM 1537 H GLY A1043 -14.084 -25.027 -11.919 1.00 0.00 H +ATOM 1538 HA3 GLY A1043 -11.512 -23.653 -11.413 1.00 0.00 H +ATOM 1539 HA2 GLY A1043 -13.053 -22.935 -11.821 1.00 0.00 H +ATOM 1540 N PHE A1044 -11.545 -22.503 -13.952 1.00 17.87 N +ATOM 1541 CA PHE A1044 -10.929 -22.237 -15.255 1.00 17.86 C +ATOM 1542 C PHE A1044 -9.565 -22.935 -15.427 1.00 18.70 C +ATOM 1543 O PHE A1044 -8.807 -23.015 -14.459 1.00 20.23 O +ATOM 1544 CB PHE A1044 -10.771 -20.714 -15.429 1.00 17.65 C +ATOM 1545 CG PHE A1044 -12.021 -19.957 -15.827 1.00 16.01 C +ATOM 1546 CD1 PHE A1044 -12.543 -20.097 -17.128 1.00 15.61 C +ATOM 1547 CD2 PHE A1044 -12.702 -19.146 -14.895 1.00 15.64 C +ATOM 1548 CE1 PHE A1044 -13.674 -19.387 -17.496 1.00 14.70 C +ATOM 1549 CE2 PHE A1044 -13.839 -18.449 -15.283 1.00 15.01 C +ATOM 1550 CZ PHE A1044 -14.319 -18.564 -16.582 1.00 14.40 C +ATOM 1551 H PHE A1044 -11.573 -21.721 -13.312 1.00 0.00 H +ATOM 1552 HA PHE A1044 -11.598 -22.609 -16.030 1.00 0.00 H +ATOM 1553 HB3 PHE A1044 -10.017 -20.495 -16.185 1.00 0.00 H +ATOM 1554 HB2 PHE A1044 -10.394 -20.280 -14.505 1.00 0.00 H +ATOM 1555 HD1 PHE A1044 -12.052 -20.736 -17.848 1.00 0.00 H +ATOM 1556 HD2 PHE A1044 -12.329 -19.040 -13.888 1.00 0.00 H +ATOM 1557 HE1 PHE A1044 -14.048 -19.477 -18.502 1.00 0.00 H +ATOM 1558 HE2 PHE A1044 -14.348 -17.811 -14.575 1.00 0.00 H +ATOM 1559 HZ PHE A1044 -15.201 -18.020 -16.884 1.00 0.00 H +ATOM 1560 N ASP A1045 -9.264 -23.384 -16.658 1.00 21.02 N +ATOM 1561 CA ASP A1045 -7.992 -24.020 -17.030 1.00 24.64 C +ATOM 1562 C ASP A1045 -7.833 -24.063 -18.566 1.00 24.79 C +ATOM 1563 O ASP A1045 -8.605 -23.426 -19.285 1.00 21.83 O +ATOM 1564 CB ASP A1045 -7.746 -25.394 -16.339 1.00 26.81 C +ATOM 1565 CG ASP A1045 -8.896 -26.401 -16.429 1.00 31.82 C +ATOM 1566 OD1 ASP A1045 -9.430 -26.582 -17.546 1.00 30.34 O +ATOM 1567 OD2 ASP A1045 -9.152 -27.056 -15.394 1.00 37.40 O1- +ATOM 1568 H ASP A1045 -9.942 -23.303 -17.403 1.00 0.00 H +ATOM 1569 HA ASP A1045 -7.199 -23.350 -16.692 1.00 0.00 H +ATOM 1570 HB3 ASP A1045 -7.562 -25.200 -15.282 1.00 0.00 H +ATOM 1571 HB2 ASP A1045 -6.836 -25.879 -16.686 1.00 0.00 H +ATOM 1572 N GLU A1046 -6.818 -24.805 -19.045 1.00 26.70 N +ATOM 1573 CA GLU A1046 -6.475 -24.997 -20.458 1.00 30.66 C +ATOM 1574 C GLU A1046 -7.549 -25.709 -21.305 1.00 29.54 C +ATOM 1575 O GLU A1046 -7.571 -25.491 -22.516 1.00 29.77 O +ATOM 1576 CB GLU A1046 -5.102 -25.702 -20.583 1.00 35.06 C +ATOM 1577 CG GLU A1046 -5.015 -27.194 -20.170 1.00 38.96 C +ATOM 1578 CD GLU A1046 -5.191 -27.460 -18.672 1.00 46.26 C +ATOM 1579 OE1 GLU A1046 -4.655 -26.654 -17.879 1.00 49.89 O +ATOM 1580 OE2 GLU A1046 -5.869 -28.458 -18.346 1.00 52.60 O1- +ATOM 1581 H GLU A1046 -6.228 -25.306 -18.391 1.00 0.00 H +ATOM 1582 HA GLU A1046 -6.367 -23.998 -20.883 1.00 0.00 H +ATOM 1583 HB3 GLU A1046 -4.359 -25.131 -20.025 1.00 0.00 H +ATOM 1584 HB2 GLU A1046 -4.779 -25.626 -21.622 1.00 0.00 H +ATOM 1585 HG3 GLU A1046 -4.036 -27.583 -20.448 1.00 0.00 H +ATOM 1586 HG2 GLU A1046 -5.737 -27.789 -20.730 1.00 0.00 H +ATOM 1587 N ARG A1047 -8.432 -26.509 -20.676 1.00 28.78 N +ATOM 1588 CA ARG A1047 -9.579 -27.142 -21.344 1.00 30.16 C +ATOM 1589 C ARG A1047 -10.686 -26.141 -21.727 1.00 26.36 C +ATOM 1590 O ARG A1047 -11.538 -26.475 -22.550 1.00 24.38 O +ATOM 1591 CB ARG A1047 -10.180 -28.255 -20.463 1.00 37.09 C +ATOM 1592 CG ARG A1047 -9.165 -29.293 -19.953 1.00 42.90 C +ATOM 1593 CD ARG A1047 -9.837 -30.513 -19.302 1.00 48.10 C +ATOM 1594 NE ARG A1047 -10.623 -30.134 -18.120 1.00 54.78 N +ATOM 1595 CZ ARG A1047 -10.123 -29.749 -16.935 1.00 61.16 C +ATOM 1596 NH1 ARG A1047 -8.806 -29.782 -16.683 1.00 66.11 N +ATOM 1597 NH2 ARG A1047 -10.964 -29.306 -15.993 1.00 63.54 N1+ +ATOM 1598 H ARG A1047 -8.369 -26.637 -19.674 1.00 0.00 H +ATOM 1599 HA ARG A1047 -9.222 -27.602 -22.268 1.00 0.00 H +ATOM 1600 HB3 ARG A1047 -10.945 -28.773 -21.043 1.00 0.00 H +ATOM 1601 HB2 ARG A1047 -10.699 -27.813 -19.610 1.00 0.00 H +ATOM 1602 HG3 ARG A1047 -8.500 -28.811 -19.236 1.00 0.00 H +ATOM 1603 HG2 ARG A1047 -8.527 -29.638 -20.766 1.00 0.00 H +ATOM 1604 HD3 ARG A1047 -9.111 -31.291 -19.064 1.00 0.00 H +ATOM 1605 HD2 ARG A1047 -10.533 -30.954 -20.016 1.00 0.00 H +ATOM 1606 HE ARG A1047 -11.620 -30.040 -18.269 1.00 0.00 H +ATOM 1607 HH12 ARG A1047 -8.449 -29.376 -15.829 1.00 0.00 H +ATOM 1608 HH11 ARG A1047 -8.153 -30.066 -17.400 1.00 0.00 H +ATOM 1609 HH22 ARG A1047 -10.583 -28.875 -15.161 1.00 0.00 H +ATOM 1610 HH21 ARG A1047 -11.951 -29.233 -16.186 1.00 0.00 H +ATOM 1611 N HIS A1048 -10.652 -24.947 -21.115 1.00 22.61 N +ATOM 1612 CA HIS A1048 -11.617 -23.863 -21.281 1.00 20.83 C +ATOM 1613 C HIS A1048 -11.078 -22.731 -22.177 1.00 20.51 C +ATOM 1614 O HIS A1048 -11.766 -21.723 -22.343 1.00 18.47 O +ATOM 1615 CB HIS A1048 -12.033 -23.379 -19.873 1.00 20.79 C +ATOM 1616 CG HIS A1048 -12.503 -24.498 -18.973 1.00 19.81 C +ATOM 1617 CD2 HIS A1048 -13.381 -25.523 -19.261 1.00 21.41 C +ATOM 1618 ND1 HIS A1048 -12.035 -24.667 -17.668 1.00 21.83 N +ATOM 1619 CE1 HIS A1048 -12.625 -25.772 -17.232 1.00 21.74 C +ATOM 1620 NE2 HIS A1048 -13.438 -26.320 -18.134 1.00 22.75 N +ATOM 1621 H HIS A1048 -9.910 -24.766 -20.452 1.00 0.00 H +ATOM 1622 HA HIS A1048 -12.509 -24.247 -21.778 1.00 0.00 H +ATOM 1623 HB3 HIS A1048 -12.826 -22.635 -19.925 1.00 0.00 H +ATOM 1624 HB2 HIS A1048 -11.194 -22.879 -19.388 1.00 0.00 H +ATOM 1625 HD2 HIS A1048 -13.925 -25.754 -20.163 1.00 0.00 H +ATOM 1626 HE1 HIS A1048 -12.454 -26.195 -16.254 1.00 0.00 H +ATOM 1627 HE2 HIS A1048 -13.969 -27.173 -18.024 1.00 0.00 H +ATOM 1628 N ALA A1049 -9.881 -22.915 -22.762 1.00 20.45 N +ATOM 1629 CA ALA A1049 -9.280 -21.991 -23.719 1.00 19.94 C +ATOM 1630 C ALA A1049 -9.873 -22.162 -25.130 1.00 20.10 C +ATOM 1631 O ALA A1049 -10.086 -23.292 -25.572 1.00 20.72 O +ATOM 1632 CB ALA A1049 -7.760 -22.219 -23.737 1.00 20.74 C +ATOM 1633 H ALA A1049 -9.367 -23.766 -22.583 1.00 0.00 H +ATOM 1634 HA ALA A1049 -9.470 -20.977 -23.371 1.00 0.00 H +ATOM 1635 HB1 ALA A1049 -7.263 -21.536 -24.427 1.00 0.00 H +ATOM 1636 HB2 ALA A1049 -7.328 -22.054 -22.750 1.00 0.00 H +ATOM 1637 HB3 ALA A1049 -7.508 -23.234 -24.044 1.00 0.00 H +ATOM 1638 N TYR A1050 -10.073 -21.031 -25.827 1.00 18.60 N +ATOM 1639 CA TYR A1050 -10.402 -20.976 -27.250 1.00 19.06 C +ATOM 1640 C TYR A1050 -9.088 -21.054 -28.041 1.00 20.58 C +ATOM 1641 O TYR A1050 -8.403 -20.042 -28.191 1.00 21.87 O +ATOM 1642 CB TYR A1050 -11.195 -19.686 -27.549 1.00 18.74 C +ATOM 1643 CG TYR A1050 -11.705 -19.457 -28.971 1.00 17.46 C +ATOM 1644 CD1 TYR A1050 -11.682 -20.469 -29.959 1.00 18.05 C +ATOM 1645 CD2 TYR A1050 -12.237 -18.193 -29.301 1.00 17.39 C +ATOM 1646 CE1 TYR A1050 -12.139 -20.207 -31.264 1.00 18.89 C +ATOM 1647 CE2 TYR A1050 -12.729 -17.943 -30.596 1.00 19.17 C +ATOM 1648 CZ TYR A1050 -12.660 -18.940 -31.585 1.00 19.40 C +ATOM 1649 OH TYR A1050 -13.089 -18.675 -32.853 1.00 20.47 O +ATOM 1650 H TYR A1050 -9.846 -20.144 -25.395 1.00 0.00 H +ATOM 1651 HA TYR A1050 -11.039 -21.825 -27.498 1.00 0.00 H +ATOM 1652 HB3 TYR A1050 -10.579 -18.829 -27.290 1.00 0.00 H +ATOM 1653 HB2 TYR A1050 -12.050 -19.635 -26.880 1.00 0.00 H +ATOM 1654 HD1 TYR A1050 -11.303 -21.455 -29.740 1.00 0.00 H +ATOM 1655 HD2 TYR A1050 -12.280 -17.412 -28.555 1.00 0.00 H +ATOM 1656 HE1 TYR A1050 -12.087 -20.981 -32.015 1.00 0.00 H +ATOM 1657 HE2 TYR A1050 -13.151 -16.981 -30.835 1.00 0.00 H +ATOM 1658 HH TYR A1050 -12.937 -19.406 -33.465 1.00 0.00 H +ATOM 1659 N ILE A1051 -8.762 -22.274 -28.495 1.00 23.69 N +ATOM 1660 CA ILE A1051 -7.497 -22.625 -29.141 1.00 23.68 C +ATOM 1661 C ILE A1051 -7.287 -21.915 -30.497 1.00 22.19 C +ATOM 1662 O ILE A1051 -6.174 -21.466 -30.768 1.00 26.24 O +ATOM 1663 CB ILE A1051 -7.380 -24.169 -29.333 1.00 26.50 C +ATOM 1664 CG1 ILE A1051 -7.588 -24.948 -28.008 1.00 28.68 C +ATOM 1665 CG2 ILE A1051 -6.076 -24.628 -30.023 1.00 27.10 C +ATOM 1666 CD1 ILE A1051 -6.648 -24.552 -26.858 1.00 30.28 C +ATOM 1667 H ILE A1051 -9.395 -23.045 -28.331 1.00 0.00 H +ATOM 1668 HA ILE A1051 -6.695 -22.299 -28.480 1.00 0.00 H +ATOM 1669 HB ILE A1051 -8.197 -24.478 -29.988 1.00 0.00 H +ATOM 1670 HG13 ILE A1051 -7.495 -26.018 -28.194 1.00 0.00 H +ATOM 1671 HG12 ILE A1051 -8.614 -24.814 -27.666 1.00 0.00 H +ATOM 1672 HG21 ILE A1051 -6.020 -25.715 -30.071 1.00 0.00 H +ATOM 1673 HG22 ILE A1051 -6.003 -24.269 -31.050 1.00 0.00 H +ATOM 1674 HG23 ILE A1051 -5.195 -24.276 -29.486 1.00 0.00 H +ATOM 1675 HD11 ILE A1051 -6.726 -25.263 -26.035 1.00 0.00 H +ATOM 1676 HD12 ILE A1051 -5.605 -24.528 -27.173 1.00 0.00 H +ATOM 1677 HD13 ILE A1051 -6.902 -23.569 -26.460 1.00 0.00 H +ATOM 1678 N GLY A1052 -8.364 -21.793 -31.290 1.00 22.06 N +ATOM 1679 CA GLY A1052 -8.375 -21.170 -32.613 1.00 21.53 C +ATOM 1680 C GLY A1052 -8.700 -19.667 -32.567 1.00 21.29 C +ATOM 1681 O GLY A1052 -9.024 -19.107 -33.614 1.00 20.61 O +ATOM 1682 H GLY A1052 -9.236 -22.207 -30.988 1.00 0.00 H +ATOM 1683 HA3 GLY A1052 -9.133 -21.671 -33.215 1.00 0.00 H +ATOM 1684 HA2 GLY A1052 -7.421 -21.317 -33.121 1.00 0.00 H +ATOM 1685 N GLY A1053 -8.645 -19.018 -31.389 1.00 20.29 N +ATOM 1686 CA GLY A1053 -8.975 -17.603 -31.207 1.00 20.22 C +ATOM 1687 C GLY A1053 -7.925 -16.670 -31.843 1.00 20.35 C +ATOM 1688 O GLY A1053 -6.771 -17.059 -32.032 1.00 20.88 O +ATOM 1689 H GLY A1053 -8.374 -19.529 -30.560 1.00 0.00 H +ATOM 1690 HA3 GLY A1053 -9.045 -17.405 -30.139 1.00 0.00 H +ATOM 1691 HA2 GLY A1053 -9.959 -17.406 -31.630 1.00 0.00 H +ATOM 1692 N MET A1054 -8.342 -15.425 -32.144 1.00 21.28 N +ATOM 1693 CA MET A1054 -7.551 -14.366 -32.794 1.00 25.64 C +ATOM 1694 C MET A1054 -6.221 -14.003 -32.106 1.00 25.73 C +ATOM 1695 O MET A1054 -5.264 -13.673 -32.805 1.00 26.04 O +ATOM 1696 CB MET A1054 -8.406 -13.085 -32.915 1.00 32.01 C +ATOM 1697 CG MET A1054 -9.397 -13.092 -34.087 1.00 38.32 C +ATOM 1698 SD MET A1054 -10.570 -11.706 -34.084 1.00 46.17 S +ATOM 1699 CE MET A1054 -9.431 -10.299 -34.213 1.00 48.50 C +ATOM 1700 H MET A1054 -9.309 -15.189 -31.964 1.00 0.00 H +ATOM 1701 HA MET A1054 -7.297 -14.715 -33.796 1.00 0.00 H +ATOM 1702 HB3 MET A1054 -7.749 -12.225 -33.053 1.00 0.00 H +ATOM 1703 HB2 MET A1054 -8.936 -12.896 -31.979 1.00 0.00 H +ATOM 1704 HG3 MET A1054 -9.969 -14.017 -34.089 1.00 0.00 H +ATOM 1705 HG2 MET A1054 -8.849 -13.073 -35.030 1.00 0.00 H +ATOM 1706 HE1 MET A1054 -9.985 -9.371 -34.338 1.00 0.00 H +ATOM 1707 HE2 MET A1054 -8.825 -10.206 -33.312 1.00 0.00 H +ATOM 1708 HE3 MET A1054 -8.769 -10.422 -35.070 1.00 0.00 H +ATOM 1709 N PHE A1055 -6.196 -14.051 -30.766 1.00 23.31 N +ATOM 1710 CA PHE A1055 -5.057 -13.658 -29.933 1.00 24.22 C +ATOM 1711 C PHE A1055 -4.339 -14.895 -29.353 1.00 25.48 C +ATOM 1712 O PHE A1055 -3.708 -14.791 -28.301 1.00 29.74 O +ATOM 1713 CB PHE A1055 -5.555 -12.694 -28.832 1.00 24.85 C +ATOM 1714 CG PHE A1055 -6.385 -11.524 -29.344 1.00 26.12 C +ATOM 1715 CD1 PHE A1055 -5.817 -10.576 -30.221 1.00 27.92 C +ATOM 1716 CD2 PHE A1055 -7.757 -11.429 -29.029 1.00 27.26 C +ATOM 1717 CE1 PHE A1055 -6.608 -9.569 -30.759 1.00 28.18 C +ATOM 1718 CE2 PHE A1055 -8.528 -10.409 -29.569 1.00 29.31 C +ATOM 1719 CZ PHE A1055 -7.955 -9.486 -30.434 1.00 28.07 C +ATOM 1720 H PHE A1055 -7.021 -14.354 -30.264 1.00 0.00 H +ATOM 1721 HA PHE A1055 -4.318 -13.125 -30.534 1.00 0.00 H +ATOM 1722 HB3 PHE A1055 -4.696 -12.287 -28.296 1.00 0.00 H +ATOM 1723 HB2 PHE A1055 -6.133 -13.246 -28.092 1.00 0.00 H +ATOM 1724 HD1 PHE A1055 -4.775 -10.644 -30.497 1.00 0.00 H +ATOM 1725 HD2 PHE A1055 -8.217 -12.152 -28.375 1.00 0.00 H +ATOM 1726 HE1 PHE A1055 -6.177 -8.855 -31.444 1.00 0.00 H +ATOM 1727 HE2 PHE A1055 -9.579 -10.342 -29.327 1.00 0.00 H +ATOM 1728 HZ PHE A1055 -8.565 -8.705 -30.861 1.00 0.00 H +ATOM 1729 N GLY A1056 -4.439 -16.042 -30.047 1.00 23.96 N +ATOM 1730 CA GLY A1056 -3.839 -17.313 -29.647 1.00 23.55 C +ATOM 1731 C GLY A1056 -4.756 -18.083 -28.686 1.00 23.49 C +ATOM 1732 O GLY A1056 -5.868 -17.652 -28.370 1.00 22.86 O +ATOM 1733 H GLY A1056 -4.986 -16.051 -30.897 1.00 0.00 H +ATOM 1734 HA3 GLY A1056 -2.865 -17.152 -29.181 1.00 0.00 H +ATOM 1735 HA2 GLY A1056 -3.667 -17.913 -30.539 1.00 0.00 H +ATOM 1736 N ALA A1057 -4.262 -19.246 -28.234 1.00 23.30 N +ATOM 1737 CA ALA A1057 -4.920 -20.122 -27.267 1.00 24.09 C +ATOM 1738 C ALA A1057 -4.913 -19.510 -25.858 1.00 22.11 C +ATOM 1739 O ALA A1057 -3.882 -19.523 -25.192 1.00 24.85 O +ATOM 1740 CB ALA A1057 -4.240 -21.500 -27.290 1.00 24.02 C +ATOM 1741 H ALA A1057 -3.355 -19.553 -28.558 1.00 0.00 H +ATOM 1742 HA ALA A1057 -5.954 -20.259 -27.579 1.00 0.00 H +ATOM 1743 HB1 ALA A1057 -4.685 -22.171 -26.554 1.00 0.00 H +ATOM 1744 HB2 ALA A1057 -4.345 -21.972 -28.267 1.00 0.00 H +ATOM 1745 HB3 ALA A1057 -3.175 -21.433 -27.075 1.00 0.00 H +ATOM 1746 N GLY A1058 -6.065 -18.982 -25.435 1.00 20.31 N +ATOM 1747 CA GLY A1058 -6.262 -18.429 -24.099 1.00 16.71 C +ATOM 1748 C GLY A1058 -7.755 -18.503 -23.777 1.00 15.06 C +ATOM 1749 O GLY A1058 -8.551 -18.931 -24.611 1.00 16.55 O +ATOM 1750 H GLY A1058 -6.874 -18.999 -26.040 1.00 0.00 H +ATOM 1751 HA3 GLY A1058 -5.913 -17.398 -24.069 1.00 0.00 H +ATOM 1752 HA2 GLY A1058 -5.704 -18.992 -23.352 1.00 0.00 H +ATOM 1753 N ILE A1059 -8.136 -18.089 -22.561 1.00 15.37 N +ATOM 1754 CA ILE A1059 -9.525 -18.076 -22.096 1.00 14.74 C +ATOM 1755 C ILE A1059 -10.084 -16.656 -22.309 1.00 13.77 C +ATOM 1756 O ILE A1059 -9.541 -15.701 -21.751 1.00 13.15 O +ATOM 1757 CB ILE A1059 -9.644 -18.457 -20.592 1.00 15.49 C +ATOM 1758 CG1 ILE A1059 -8.945 -19.806 -20.290 1.00 16.53 C +ATOM 1759 CG2 ILE A1059 -11.113 -18.504 -20.113 1.00 15.20 C +ATOM 1760 CD1 ILE A1059 -8.848 -20.143 -18.797 1.00 18.08 C +ATOM 1761 H ILE A1059 -7.445 -17.720 -21.920 1.00 0.00 H +ATOM 1762 HA ILE A1059 -10.121 -18.789 -22.665 1.00 0.00 H +ATOM 1763 HB ILE A1059 -9.133 -17.691 -20.009 1.00 0.00 H +ATOM 1764 HG13 ILE A1059 -7.932 -19.814 -20.691 1.00 0.00 H +ATOM 1765 HG12 ILE A1059 -9.470 -20.610 -20.805 1.00 0.00 H +ATOM 1766 HG21 ILE A1059 -11.163 -18.654 -19.036 1.00 0.00 H +ATOM 1767 HG22 ILE A1059 -11.659 -17.585 -20.321 1.00 0.00 H +ATOM 1768 HG23 ILE A1059 -11.658 -19.319 -20.589 1.00 0.00 H +ATOM 1769 HD11 ILE A1059 -7.911 -20.654 -18.574 1.00 0.00 H +ATOM 1770 HD12 ILE A1059 -8.891 -19.249 -18.175 1.00 0.00 H +ATOM 1771 HD13 ILE A1059 -9.660 -20.804 -18.499 1.00 0.00 H +ATOM 1772 N TYR A1060 -11.130 -16.555 -23.144 1.00 13.67 N +ATOM 1773 CA TYR A1060 -11.667 -15.292 -23.655 1.00 14.63 C +ATOM 1774 C TYR A1060 -12.842 -14.789 -22.810 1.00 14.74 C +ATOM 1775 O TYR A1060 -13.667 -15.581 -22.362 1.00 14.15 O +ATOM 1776 CB TYR A1060 -12.118 -15.473 -25.118 1.00 14.71 C +ATOM 1777 CG TYR A1060 -11.001 -15.507 -26.143 1.00 14.86 C +ATOM 1778 CD1 TYR A1060 -10.048 -16.540 -26.105 1.00 15.81 C +ATOM 1779 CD2 TYR A1060 -10.900 -14.509 -27.134 1.00 16.59 C +ATOM 1780 CE1 TYR A1060 -8.964 -16.551 -26.999 1.00 16.39 C +ATOM 1781 CE2 TYR A1060 -9.837 -14.535 -28.057 1.00 16.49 C +ATOM 1782 CZ TYR A1060 -8.851 -15.537 -27.965 1.00 16.32 C +ATOM 1783 OH TYR A1060 -7.775 -15.522 -28.796 1.00 17.99 O +ATOM 1784 H TYR A1060 -11.537 -17.396 -23.533 1.00 0.00 H +ATOM 1785 HA TYR A1060 -10.874 -14.544 -23.642 1.00 0.00 H +ATOM 1786 HB3 TYR A1060 -12.763 -14.637 -25.388 1.00 0.00 H +ATOM 1787 HB2 TYR A1060 -12.722 -16.374 -25.217 1.00 0.00 H +ATOM 1788 HD1 TYR A1060 -10.151 -17.326 -25.380 1.00 0.00 H +ATOM 1789 HD2 TYR A1060 -11.627 -13.712 -27.180 1.00 0.00 H +ATOM 1790 HE1 TYR A1060 -8.225 -17.337 -26.937 1.00 0.00 H +ATOM 1791 HE2 TYR A1060 -9.762 -13.767 -28.812 1.00 0.00 H +ATOM 1792 HH TYR A1060 -7.162 -16.247 -28.625 1.00 0.00 H +ATOM 1793 N PHE A1061 -12.896 -13.461 -22.652 1.00 13.54 N +ATOM 1794 CA PHE A1061 -13.894 -12.720 -21.888 1.00 13.68 C +ATOM 1795 C PHE A1061 -14.362 -11.502 -22.700 1.00 13.83 C +ATOM 1796 O PHE A1061 -13.631 -11.036 -23.577 1.00 14.57 O +ATOM 1797 CB PHE A1061 -13.270 -12.277 -20.547 1.00 13.90 C +ATOM 1798 CG PHE A1061 -12.936 -13.403 -19.586 1.00 13.29 C +ATOM 1799 CD1 PHE A1061 -11.689 -14.058 -19.662 1.00 14.07 C +ATOM 1800 CD2 PHE A1061 -13.932 -13.926 -18.735 1.00 13.08 C +ATOM 1801 CE1 PHE A1061 -11.447 -15.178 -18.880 1.00 13.42 C +ATOM 1802 CE2 PHE A1061 -13.659 -15.041 -17.954 1.00 13.24 C +ATOM 1803 CZ PHE A1061 -12.423 -15.665 -18.025 1.00 13.55 C +ATOM 1804 H PHE A1061 -12.169 -12.892 -23.069 1.00 0.00 H +ATOM 1805 HA PHE A1061 -14.764 -13.351 -21.700 1.00 0.00 H +ATOM 1806 HB3 PHE A1061 -13.957 -11.610 -20.034 1.00 0.00 H +ATOM 1807 HB2 PHE A1061 -12.365 -11.695 -20.731 1.00 0.00 H +ATOM 1808 HD1 PHE A1061 -10.929 -13.709 -20.346 1.00 0.00 H +ATOM 1809 HD2 PHE A1061 -14.908 -13.465 -18.691 1.00 0.00 H +ATOM 1810 HE1 PHE A1061 -10.508 -15.697 -18.954 1.00 0.00 H +ATOM 1811 HE2 PHE A1061 -14.417 -15.444 -17.305 1.00 0.00 H +ATOM 1812 HZ PHE A1061 -12.227 -16.544 -17.428 1.00 0.00 H +ATOM 1813 N ALA A1062 -15.567 -11.002 -22.386 1.00 12.53 N +ATOM 1814 CA ALA A1062 -16.176 -9.850 -23.051 1.00 12.75 C +ATOM 1815 C ALA A1062 -16.770 -8.872 -22.036 1.00 13.00 C +ATOM 1816 O ALA A1062 -17.301 -9.297 -21.011 1.00 12.70 O +ATOM 1817 CB ALA A1062 -17.301 -10.339 -23.972 1.00 13.40 C +ATOM 1818 H ALA A1062 -16.114 -11.430 -21.650 1.00 0.00 H +ATOM 1819 HA ALA A1062 -15.440 -9.311 -23.650 1.00 0.00 H +ATOM 1820 HB1 ALA A1062 -17.802 -9.502 -24.455 1.00 0.00 H +ATOM 1821 HB2 ALA A1062 -16.932 -10.979 -24.765 1.00 0.00 H +ATOM 1822 HB3 ALA A1062 -18.053 -10.899 -23.418 1.00 0.00 H +ATOM 1823 N GLU A1063 -16.751 -7.579 -22.398 1.00 13.09 N +ATOM 1824 CA GLU A1063 -17.578 -6.552 -21.765 1.00 14.00 C +ATOM 1825 C GLU A1063 -19.045 -6.651 -22.215 1.00 14.56 C +ATOM 1826 O GLU A1063 -19.929 -6.419 -21.392 1.00 14.42 O +ATOM 1827 CB GLU A1063 -17.011 -5.150 -22.054 1.00 14.56 C +ATOM 1828 CG GLU A1063 -15.706 -4.876 -21.292 1.00 16.15 C +ATOM 1829 CD GLU A1063 -15.056 -3.521 -21.588 1.00 18.22 C +ATOM 1830 OE1 GLU A1063 -15.632 -2.725 -22.358 1.00 19.83 O +ATOM 1831 OE2 GLU A1063 -13.961 -3.289 -21.030 1.00 18.21 O1- +ATOM 1832 H GLU A1063 -16.270 -7.303 -23.243 1.00 0.00 H +ATOM 1833 HA GLU A1063 -17.553 -6.718 -20.688 1.00 0.00 H +ATOM 1834 HB3 GLU A1063 -17.746 -4.384 -21.802 1.00 0.00 H +ATOM 1835 HB2 GLU A1063 -16.824 -5.067 -23.124 1.00 0.00 H +ATOM 1836 HG3 GLU A1063 -14.999 -5.662 -21.538 1.00 0.00 H +ATOM 1837 HG2 GLU A1063 -15.885 -4.938 -20.218 1.00 0.00 H +ATOM 1838 N ASN A1064 -19.268 -7.027 -23.488 1.00 13.57 N +ATOM 1839 CA ASN A1064 -20.584 -7.345 -24.038 1.00 13.33 C +ATOM 1840 C ASN A1064 -21.018 -8.746 -23.597 1.00 12.97 C +ATOM 1841 O ASN A1064 -20.386 -9.731 -23.979 1.00 13.37 O +ATOM 1842 CB ASN A1064 -20.572 -7.251 -25.582 1.00 13.36 C +ATOM 1843 CG ASN A1064 -20.405 -5.834 -26.129 1.00 14.15 C +ATOM 1844 ND2 ASN A1064 -21.352 -4.942 -25.832 1.00 13.91 N +ATOM 1845 OD1 ASN A1064 -19.449 -5.557 -26.849 1.00 13.99 O +ATOM 1846 H ASN A1064 -18.480 -7.187 -24.103 1.00 0.00 H +ATOM 1847 HA ASN A1064 -21.277 -6.605 -23.653 1.00 0.00 H +ATOM 1848 HB3 ASN A1064 -21.509 -7.638 -25.985 1.00 0.00 H +ATOM 1849 HB2 ASN A1064 -19.781 -7.878 -25.990 1.00 0.00 H +ATOM 1850 HD22 ASN A1064 -21.281 -3.992 -26.168 1.00 0.00 H +ATOM 1851 HD21 ASN A1064 -22.144 -5.207 -25.259 1.00 0.00 H +ATOM 1852 N SER A1065 -22.142 -8.810 -22.871 1.00 12.43 N +ATOM 1853 CA SER A1065 -22.863 -10.048 -22.565 1.00 12.99 C +ATOM 1854 C SER A1065 -23.342 -10.786 -23.832 1.00 12.59 C +ATOM 1855 O SER A1065 -23.306 -12.013 -23.871 1.00 11.96 O +ATOM 1856 CB SER A1065 -24.038 -9.700 -21.637 1.00 12.25 C +ATOM 1857 OG SER A1065 -25.017 -8.943 -22.323 1.00 12.84 O +ATOM 1858 H SER A1065 -22.594 -7.955 -22.569 1.00 0.00 H +ATOM 1859 HA SER A1065 -22.179 -10.707 -22.029 1.00 0.00 H +ATOM 1860 HB3 SER A1065 -23.699 -9.148 -20.760 1.00 0.00 H +ATOM 1861 HB2 SER A1065 -24.501 -10.617 -21.275 1.00 0.00 H +ATOM 1862 HG SER A1065 -25.565 -8.488 -21.673 1.00 0.00 H +ATOM 1863 N SER A1066 -23.751 -10.005 -24.845 1.00 13.75 N +ATOM 1864 CA SER A1066 -24.178 -10.465 -26.161 1.00 13.31 C +ATOM 1865 C SER A1066 -23.039 -11.042 -27.022 1.00 13.16 C +ATOM 1866 O SER A1066 -23.330 -11.870 -27.881 1.00 13.00 O +ATOM 1867 CB SER A1066 -24.952 -9.333 -26.860 1.00 14.29 C +ATOM 1868 OG SER A1066 -24.144 -8.190 -27.059 1.00 14.63 O +ATOM 1869 H SER A1066 -23.760 -9.006 -24.699 1.00 0.00 H +ATOM 1870 HA SER A1066 -24.891 -11.273 -25.999 1.00 0.00 H +ATOM 1871 HB3 SER A1066 -25.831 -9.062 -26.276 1.00 0.00 H +ATOM 1872 HB2 SER A1066 -25.320 -9.666 -27.832 1.00 0.00 H +ATOM 1873 HG SER A1066 -24.005 -7.754 -26.215 1.00 0.00 H +ATOM 1874 N LYS A1067 -21.774 -10.653 -26.771 1.00 12.29 N +ATOM 1875 CA LYS A1067 -20.611 -11.283 -27.405 1.00 13.13 C +ATOM 1876 C LYS A1067 -20.335 -12.676 -26.815 1.00 13.75 C +ATOM 1877 O LYS A1067 -20.074 -13.600 -27.581 1.00 13.52 O +ATOM 1878 CB LYS A1067 -19.380 -10.348 -27.347 1.00 14.19 C +ATOM 1879 CG LYS A1067 -18.074 -10.908 -27.954 1.00 15.96 C +ATOM 1880 CD LYS A1067 -18.180 -11.258 -29.448 1.00 17.62 C +ATOM 1881 CE LYS A1067 -16.920 -11.934 -30.006 1.00 20.36 C +ATOM 1882 NZ LYS A1067 -17.115 -12.345 -31.405 1.00 20.73 N1+ +ATOM 1883 H LYS A1067 -21.584 -9.979 -26.043 1.00 0.00 H +ATOM 1884 HA LYS A1067 -20.861 -11.433 -28.455 1.00 0.00 H +ATOM 1885 HB3 LYS A1067 -19.179 -10.094 -26.308 1.00 0.00 H +ATOM 1886 HB2 LYS A1067 -19.624 -9.409 -27.847 1.00 0.00 H +ATOM 1887 HG3 LYS A1067 -17.758 -11.788 -27.394 1.00 0.00 H +ATOM 1888 HG2 LYS A1067 -17.279 -10.175 -27.814 1.00 0.00 H +ATOM 1889 HD3 LYS A1067 -18.390 -10.351 -30.016 1.00 0.00 H +ATOM 1890 HD2 LYS A1067 -19.027 -11.920 -29.609 1.00 0.00 H +ATOM 1891 HE3 LYS A1067 -16.669 -12.814 -29.417 1.00 0.00 H +ATOM 1892 HE2 LYS A1067 -16.062 -11.269 -29.952 1.00 0.00 H +ATOM 1893 HZ1 LYS A1067 -17.921 -12.952 -31.466 1.00 0.00 H +ATOM 1894 HZ2 LYS A1067 -17.262 -11.526 -31.977 1.00 0.00 H +ATOM 1895 HZ3 LYS A1067 -16.295 -12.842 -31.726 1.00 0.00 H +ATOM 1896 N SER A1068 -20.444 -12.807 -25.482 1.00 13.21 N +ATOM 1897 CA SER A1068 -20.319 -14.074 -24.758 1.00 13.11 C +ATOM 1898 C SER A1068 -21.454 -15.073 -25.060 1.00 12.94 C +ATOM 1899 O SER A1068 -21.191 -16.274 -25.097 1.00 13.12 O +ATOM 1900 CB SER A1068 -20.221 -13.785 -23.250 1.00 12.86 C +ATOM 1901 OG SER A1068 -18.913 -13.366 -22.928 1.00 13.75 O +ATOM 1902 H SER A1068 -20.645 -11.994 -24.917 1.00 0.00 H +ATOM 1903 HA SER A1068 -19.393 -14.557 -25.080 1.00 0.00 H +ATOM 1904 HB3 SER A1068 -20.428 -14.678 -22.664 1.00 0.00 H +ATOM 1905 HB2 SER A1068 -20.939 -13.026 -22.936 1.00 0.00 H +ATOM 1906 HG SER A1068 -18.312 -14.107 -23.053 1.00 0.00 H +ATOM 1907 N ASN A1069 -22.676 -14.561 -25.304 1.00 13.00 N +ATOM 1908 CA ASN A1069 -23.884 -15.318 -25.662 1.00 13.08 C +ATOM 1909 C ASN A1069 -23.726 -16.152 -26.956 1.00 14.04 C +ATOM 1910 O ASN A1069 -24.366 -17.199 -27.065 1.00 14.57 O +ATOM 1911 CB ASN A1069 -25.068 -14.321 -25.711 1.00 13.70 C +ATOM 1912 CG ASN A1069 -26.393 -14.903 -26.217 1.00 14.46 C +ATOM 1913 ND2 ASN A1069 -26.785 -14.527 -27.431 1.00 13.44 N +ATOM 1914 OD1 ASN A1069 -27.049 -15.687 -25.536 1.00 14.58 O +ATOM 1915 H ASN A1069 -22.801 -13.561 -25.225 1.00 0.00 H +ATOM 1916 HA ASN A1069 -24.057 -15.987 -24.819 1.00 0.00 H +ATOM 1917 HB3 ASN A1069 -24.800 -13.490 -26.361 1.00 0.00 H +ATOM 1918 HB2 ASN A1069 -25.237 -13.894 -24.721 1.00 0.00 H +ATOM 1919 HD22 ASN A1069 -27.647 -14.879 -27.826 1.00 0.00 H +ATOM 1920 HD21 ASN A1069 -26.230 -13.882 -27.981 1.00 0.00 H +ATOM 1921 N GLN A1070 -22.853 -15.710 -27.880 1.00 13.46 N +ATOM 1922 CA GLN A1070 -22.489 -16.433 -29.103 1.00 15.06 C +ATOM 1923 C GLN A1070 -21.785 -17.784 -28.857 1.00 16.29 C +ATOM 1924 O GLN A1070 -21.778 -18.608 -29.770 1.00 18.12 O +ATOM 1925 CB GLN A1070 -21.577 -15.552 -29.982 1.00 15.62 C +ATOM 1926 CG GLN A1070 -22.200 -14.232 -30.468 1.00 15.99 C +ATOM 1927 CD GLN A1070 -21.311 -13.537 -31.506 1.00 17.75 C +ATOM 1928 NE2 GLN A1070 -21.918 -13.002 -32.565 1.00 15.88 N +ATOM 1929 OE1 GLN A1070 -20.091 -13.480 -31.361 1.00 20.25 O +ATOM 1930 H GLN A1070 -22.357 -14.845 -27.716 1.00 0.00 H +ATOM 1931 HA GLN A1070 -23.408 -16.641 -29.654 1.00 0.00 H +ATOM 1932 HB3 GLN A1070 -21.287 -16.124 -30.862 1.00 0.00 H +ATOM 1933 HB2 GLN A1070 -20.650 -15.340 -29.450 1.00 0.00 H +ATOM 1934 HG3 GLN A1070 -22.349 -13.553 -29.631 1.00 0.00 H +ATOM 1935 HG2 GLN A1070 -23.183 -14.424 -30.899 1.00 0.00 H +ATOM 1936 HE22 GLN A1070 -21.385 -12.528 -33.282 1.00 0.00 H +ATOM 1937 HE21 GLN A1070 -22.922 -13.080 -32.672 1.00 0.00 H +ATOM 1938 N TYR A1071 -21.185 -17.976 -27.668 1.00 14.34 N +ATOM 1939 CA TYR A1071 -20.328 -19.118 -27.331 1.00 14.94 C +ATOM 1940 C TYR A1071 -20.964 -20.097 -26.332 1.00 16.23 C +ATOM 1941 O TYR A1071 -20.307 -21.077 -25.988 1.00 16.88 O +ATOM 1942 CB TYR A1071 -18.970 -18.600 -26.816 1.00 15.64 C +ATOM 1943 CG TYR A1071 -18.216 -17.779 -27.844 1.00 15.28 C +ATOM 1944 CD1 TYR A1071 -17.362 -18.403 -28.777 1.00 16.16 C +ATOM 1945 CD2 TYR A1071 -18.391 -16.383 -27.881 1.00 16.25 C +ATOM 1946 CE1 TYR A1071 -16.693 -17.630 -29.749 1.00 16.81 C +ATOM 1947 CE2 TYR A1071 -17.748 -15.615 -28.867 1.00 17.08 C +ATOM 1948 CZ TYR A1071 -16.902 -16.237 -29.805 1.00 17.58 C +ATOM 1949 OH TYR A1071 -16.308 -15.487 -30.777 1.00 20.44 O +ATOM 1950 H TYR A1071 -21.243 -17.251 -26.965 1.00 0.00 H +ATOM 1951 HA TYR A1071 -20.122 -19.695 -28.229 1.00 0.00 H +ATOM 1952 HB3 TYR A1071 -18.328 -19.432 -26.521 1.00 0.00 H +ATOM 1953 HB2 TYR A1071 -19.111 -18.000 -25.916 1.00 0.00 H +ATOM 1954 HD1 TYR A1071 -17.220 -19.473 -28.751 1.00 0.00 H +ATOM 1955 HD2 TYR A1071 -19.041 -15.905 -27.164 1.00 0.00 H +ATOM 1956 HE1 TYR A1071 -16.041 -18.115 -30.461 1.00 0.00 H +ATOM 1957 HE2 TYR A1071 -17.919 -14.552 -28.902 1.00 0.00 H +ATOM 1958 HH TYR A1071 -15.868 -16.024 -31.446 1.00 0.00 H +ATOM 1959 N VAL A1072 -22.216 -19.856 -25.902 1.00 15.99 N +ATOM 1960 CA AVAL A1072 -22.979 -20.718 -24.987 0.50 17.10 C +ATOM 1961 CA BVAL A1072 -22.957 -20.655 -25.004 0.50 17.28 C +ATOM 1962 C VAL A1072 -23.168 -22.159 -25.511 1.00 17.17 C +ATOM 1963 O VAL A1072 -23.005 -23.106 -24.742 1.00 17.55 O +ATOM 1964 CB AVAL A1072 -24.369 -20.090 -24.665 0.50 16.75 C +ATOM 1965 CB BVAL A1072 -24.200 -20.041 -24.323 0.50 16.90 C +ATOM 1966 CG1AVAL A1072 -25.384 -21.015 -23.958 0.50 17.08 C +ATOM 1967 CG1BVAL A1072 -23.803 -18.772 -23.576 0.50 16.42 C +ATOM 1968 CG2AVAL A1072 -24.187 -18.811 -23.834 0.50 16.27 C +ATOM 1969 CG2BVAL A1072 -25.338 -19.771 -25.300 0.50 17.29 C +ATOM 1970 H VAL A1072 -22.700 -19.037 -26.240 1.00 0.00 H +ATOM 1971 HA AVAL A1072 -22.408 -20.786 -24.058 0.50 0.00 H +ATOM 1972 HA BVAL A1072 -22.228 -20.802 -24.207 0.50 0.00 H +ATOM 1973 HB AVAL A1072 -24.829 -19.788 -25.607 0.50 0.00 H +ATOM 1974 HB BVAL A1072 -24.561 -20.759 -23.586 0.50 0.00 H +ATOM 1975 HG11AVAL A1072 -26.283 -20.468 -23.676 0.50 0.00 H +ATOM 1976 HG11BVAL A1072 -24.682 -18.342 -23.097 0.50 0.00 H +ATOM 1977 HG12AVAL A1072 -25.711 -21.836 -24.595 0.50 0.00 H +ATOM 1978 HG12BVAL A1072 -23.059 -19.014 -22.818 0.50 0.00 H +ATOM 1979 HG13AVAL A1072 -24.958 -21.438 -23.048 0.50 0.00 H +ATOM 1980 HG13BVAL A1072 -23.384 -18.052 -24.279 0.50 0.00 H +ATOM 1981 HG21AVAL A1072 -25.137 -18.307 -23.663 0.50 0.00 H +ATOM 1982 HG21BVAL A1072 -26.183 -19.340 -24.764 0.50 0.00 H +ATOM 1983 HG22AVAL A1072 -23.751 -19.043 -22.864 0.50 0.00 H +ATOM 1984 HG22BVAL A1072 -25.001 -19.074 -26.067 0.50 0.00 H +ATOM 1985 HG23AVAL A1072 -23.520 -18.105 -24.326 0.50 0.00 H +ATOM 1986 HG23BVAL A1072 -25.644 -20.706 -25.769 0.50 0.00 H +ATOM 1987 N TYR A1073 -23.454 -22.289 -26.816 1.00 17.26 N +ATOM 1988 CA TYR A1073 -23.626 -23.562 -27.515 1.00 19.39 C +ATOM 1989 C TYR A1073 -22.401 -23.923 -28.382 1.00 21.33 C +ATOM 1990 O TYR A1073 -22.543 -24.711 -29.316 1.00 23.44 O +ATOM 1991 CB TYR A1073 -24.943 -23.509 -28.322 1.00 18.91 C +ATOM 1992 CG TYR A1073 -26.210 -23.327 -27.500 1.00 19.51 C +ATOM 1993 CD1 TYR A1073 -26.486 -24.182 -26.411 1.00 20.12 C +ATOM 1994 CD2 TYR A1073 -27.134 -22.316 -27.835 1.00 18.45 C +ATOM 1995 CE1 TYR A1073 -27.666 -24.019 -25.661 1.00 18.52 C +ATOM 1996 CE2 TYR A1073 -28.319 -22.155 -27.091 1.00 19.12 C +ATOM 1997 CZ TYR A1073 -28.588 -23.012 -26.006 1.00 19.11 C +ATOM 1998 OH TYR A1073 -29.747 -22.884 -25.299 1.00 20.53 O +ATOM 1999 H TYR A1073 -23.578 -21.457 -27.379 1.00 0.00 H +ATOM 2000 HA TYR A1073 -23.707 -24.376 -26.795 1.00 0.00 H +ATOM 2001 HB3 TYR A1073 -25.070 -24.427 -28.893 1.00 0.00 H +ATOM 2002 HB2 TYR A1073 -24.882 -22.702 -29.052 1.00 0.00 H +ATOM 2003 HD1 TYR A1073 -25.800 -24.973 -26.146 1.00 0.00 H +ATOM 2004 HD2 TYR A1073 -26.943 -21.667 -28.675 1.00 0.00 H +ATOM 2005 HE1 TYR A1073 -27.867 -24.681 -24.832 1.00 0.00 H +ATOM 2006 HE2 TYR A1073 -29.025 -21.384 -27.363 1.00 0.00 H +ATOM 2007 HH TYR A1073 -29.853 -23.578 -24.637 1.00 0.00 H +ATOM 2008 N GLY A1074 -21.218 -23.382 -28.042 1.00 19.00 N +ATOM 2009 CA GLY A1074 -19.955 -23.645 -28.732 1.00 19.51 C +ATOM 2010 C GLY A1074 -19.613 -22.508 -29.703 1.00 17.76 C +ATOM 2011 O GLY A1074 -20.375 -21.556 -29.870 1.00 18.84 O +ATOM 2012 H GLY A1074 -21.182 -22.740 -27.262 1.00 0.00 H +ATOM 2013 HA3 GLY A1074 -19.979 -24.593 -29.272 1.00 0.00 H +ATOM 2014 HA2 GLY A1074 -19.160 -23.725 -27.992 1.00 0.00 H +ATOM 2015 N ILE A1075 -18.434 -22.625 -30.336 1.00 19.28 N +ATOM 2016 CA ILE A1075 -17.868 -21.668 -31.294 1.00 20.26 C +ATOM 2017 C ILE A1075 -18.749 -21.552 -32.556 1.00 20.64 C +ATOM 2018 O ILE A1075 -19.123 -22.572 -33.138 1.00 19.32 O +ATOM 2019 CB ILE A1075 -16.425 -22.079 -31.723 1.00 22.39 C +ATOM 2020 CG1 ILE A1075 -15.463 -22.153 -30.513 1.00 24.92 C +ATOM 2021 CG2 ILE A1075 -15.802 -21.174 -32.812 1.00 23.35 C +ATOM 2022 CD1 ILE A1075 -14.276 -23.102 -30.732 1.00 25.38 C +ATOM 2023 H ILE A1075 -17.862 -23.439 -30.150 1.00 0.00 H +ATOM 2024 HA ILE A1075 -17.823 -20.694 -30.802 1.00 0.00 H +ATOM 2025 HB ILE A1075 -16.492 -23.085 -32.143 1.00 0.00 H +ATOM 2026 HG13 ILE A1075 -15.984 -22.495 -29.619 1.00 0.00 H +ATOM 2027 HG12 ILE A1075 -15.101 -21.153 -30.272 1.00 0.00 H +ATOM 2028 HG21 ILE A1075 -14.784 -21.478 -33.049 1.00 0.00 H +ATOM 2029 HG22 ILE A1075 -16.353 -21.206 -33.751 1.00 0.00 H +ATOM 2030 HG23 ILE A1075 -15.765 -20.134 -32.484 1.00 0.00 H +ATOM 2031 HD11 ILE A1075 -13.648 -23.153 -29.843 1.00 0.00 H +ATOM 2032 HD12 ILE A1075 -14.616 -24.114 -30.951 1.00 0.00 H +ATOM 2033 HD13 ILE A1075 -13.645 -22.777 -31.558 1.00 0.00 H +ATOM 2034 N GLY A1076 -19.079 -20.306 -32.930 1.00 20.45 N +ATOM 2035 CA GLY A1076 -20.014 -19.974 -34.006 1.00 22.03 C +ATOM 2036 C GLY A1076 -21.482 -20.218 -33.606 1.00 21.44 C +ATOM 2037 O GLY A1076 -22.347 -20.197 -34.480 1.00 20.31 O +ATOM 2038 H GLY A1076 -18.738 -19.524 -32.385 1.00 0.00 H +ATOM 2039 HA3 GLY A1076 -19.779 -20.553 -34.900 1.00 0.00 H +ATOM 2040 HA2 GLY A1076 -19.889 -18.922 -34.263 1.00 0.00 H +ATOM 2041 N GLY A1077 -21.759 -20.482 -32.316 1.00 20.42 N +ATOM 2042 CA GLY A1077 -23.054 -20.921 -31.799 1.00 21.17 C +ATOM 2043 C GLY A1077 -23.246 -22.439 -31.929 1.00 21.18 C +ATOM 2044 O GLY A1077 -24.299 -22.934 -31.531 1.00 21.15 O +ATOM 2045 H GLY A1077 -21.004 -20.471 -31.644 1.00 0.00 H +ATOM 2046 HA3 GLY A1077 -23.866 -20.422 -32.324 1.00 0.00 H +ATOM 2047 HA2 GLY A1077 -23.133 -20.648 -30.747 1.00 0.00 H +ATOM 2048 N GLY A1078 -22.264 -23.173 -32.492 1.00 21.79 N +ATOM 2049 CA GLY A1078 -22.331 -24.604 -32.795 1.00 23.44 C +ATOM 2050 C GLY A1078 -23.510 -24.904 -33.730 1.00 22.96 C +ATOM 2051 O GLY A1078 -23.721 -24.198 -34.716 1.00 23.78 O +ATOM 2052 H GLY A1078 -21.417 -22.699 -32.775 1.00 0.00 H +ATOM 2053 HA3 GLY A1078 -22.408 -25.177 -31.871 1.00 0.00 H +ATOM 2054 HA2 GLY A1078 -21.404 -24.904 -33.283 1.00 0.00 H +ATOM 2055 N THR A1079 -24.280 -25.947 -33.392 1.00 25.32 N +ATOM 2056 CA THR A1079 -25.541 -26.310 -34.043 1.00 26.76 C +ATOM 2057 C THR A1079 -26.763 -25.850 -33.206 1.00 26.25 C +ATOM 2058 O THR A1079 -27.849 -26.400 -33.382 1.00 26.87 O +ATOM 2059 CB THR A1079 -25.614 -27.843 -34.300 1.00 26.77 C +ATOM 2060 CG2 THR A1079 -24.430 -28.380 -35.118 1.00 28.43 C +ATOM 2061 OG1 THR A1079 -25.720 -28.592 -33.104 1.00 27.86 O +ATOM 2062 H THR A1079 -24.050 -26.490 -32.570 1.00 0.00 H +ATOM 2063 HA THR A1079 -25.625 -25.811 -35.010 1.00 0.00 H +ATOM 2064 HB THR A1079 -26.515 -28.053 -34.877 1.00 0.00 H +ATOM 2065 HG21 THR A1079 -24.559 -29.440 -35.338 1.00 0.00 H +ATOM 2066 HG22 THR A1079 -24.342 -27.853 -36.068 1.00 0.00 H +ATOM 2067 HG23 THR A1079 -23.485 -28.268 -34.586 1.00 0.00 H +ATOM 2068 HG1 THR A1079 -26.537 -28.349 -32.660 1.00 0.00 H +ATOM 2069 N GLY A1080 -26.583 -24.839 -32.336 1.00 22.31 N +ATOM 2070 CA GLY A1080 -27.650 -24.251 -31.526 1.00 22.14 C +ATOM 2071 C GLY A1080 -27.953 -25.093 -30.288 1.00 20.14 C +ATOM 2072 O GLY A1080 -27.105 -25.851 -29.817 1.00 21.07 O +ATOM 2073 H GLY A1080 -25.662 -24.435 -32.229 1.00 0.00 H +ATOM 2074 HA3 GLY A1080 -28.546 -24.134 -32.133 1.00 0.00 H +ATOM 2075 HA2 GLY A1080 -27.347 -23.262 -31.188 1.00 0.00 H +ATOM 2076 N CYS A1081 -29.165 -24.913 -29.739 1.00 21.83 N +ATOM 2077 CA CYS A1081 -29.654 -25.597 -28.540 1.00 21.71 C +ATOM 2078 C CYS A1081 -29.762 -27.133 -28.734 1.00 23.62 C +ATOM 2079 O CYS A1081 -30.040 -27.567 -29.854 1.00 21.89 O +ATOM 2080 CB CYS A1081 -30.997 -24.995 -28.074 1.00 21.55 C +ATOM 2081 SG CYS A1081 -32.429 -25.226 -29.207 1.00 22.37 S1- +ATOM 2082 H CYS A1081 -29.817 -24.264 -30.160 1.00 0.00 H +ATOM 2083 HA CYS A1081 -28.912 -25.365 -27.782 1.00 0.00 H +ATOM 2084 HB3 CYS A1081 -30.853 -23.928 -27.896 1.00 0.00 H +ATOM 2085 HB2 CYS A1081 -31.240 -25.399 -27.089 1.00 0.00 H +ATOM 2086 N PRO A1082 -29.574 -27.936 -27.659 1.00 26.11 N +ATOM 2087 CA PRO A1082 -29.735 -29.404 -27.732 1.00 28.77 C +ATOM 2088 C PRO A1082 -31.118 -29.942 -28.151 1.00 27.89 C +ATOM 2089 O PRO A1082 -31.180 -31.084 -28.606 1.00 29.61 O +ATOM 2090 CB PRO A1082 -29.384 -29.891 -26.314 1.00 29.72 C +ATOM 2091 CG PRO A1082 -28.517 -28.797 -25.726 1.00 29.64 C +ATOM 2092 CD PRO A1082 -29.097 -27.529 -26.334 1.00 26.95 C +ATOM 2093 HA PRO A1082 -28.984 -29.777 -28.431 1.00 0.00 H +ATOM 2094 HB3 PRO A1082 -28.882 -30.860 -26.316 1.00 0.00 H +ATOM 2095 HB2 PRO A1082 -30.286 -29.991 -25.705 1.00 0.00 H +ATOM 2096 HG3 PRO A1082 -27.490 -28.925 -26.071 1.00 0.00 H +ATOM 2097 HG2 PRO A1082 -28.509 -28.791 -24.636 1.00 0.00 H +ATOM 2098 HD2 PRO A1082 -29.942 -27.162 -25.749 1.00 0.00 H +ATOM 2099 HD3 PRO A1082 -28.325 -26.763 -26.347 1.00 0.00 H +ATOM 2100 N VAL A1083 -32.188 -29.151 -27.964 1.00 27.21 N +ATOM 2101 CA VAL A1083 -33.570 -29.609 -28.127 1.00 28.20 C +ATOM 2102 C VAL A1083 -34.121 -29.339 -29.541 1.00 28.78 C +ATOM 2103 O VAL A1083 -34.744 -30.239 -30.104 1.00 31.08 O +ATOM 2104 CB VAL A1083 -34.513 -28.941 -27.083 1.00 28.73 C +ATOM 2105 CG1 VAL A1083 -36.000 -29.338 -27.212 1.00 30.59 C +ATOM 2106 CG2 VAL A1083 -34.043 -29.225 -25.644 1.00 28.36 C +ATOM 2107 H VAL A1083 -32.064 -28.218 -27.597 1.00 0.00 H +ATOM 2108 HA VAL A1083 -33.615 -30.688 -27.959 1.00 0.00 H +ATOM 2109 HB VAL A1083 -34.460 -27.862 -27.229 1.00 0.00 H +ATOM 2110 HG11 VAL A1083 -36.596 -28.876 -26.425 1.00 0.00 H +ATOM 2111 HG12 VAL A1083 -36.436 -29.022 -28.158 1.00 0.00 H +ATOM 2112 HG13 VAL A1083 -36.127 -30.417 -27.132 1.00 0.00 H +ATOM 2113 HG21 VAL A1083 -34.688 -28.733 -24.915 1.00 0.00 H +ATOM 2114 HG22 VAL A1083 -34.050 -30.294 -25.430 1.00 0.00 H +ATOM 2115 HG23 VAL A1083 -33.031 -28.859 -25.475 1.00 0.00 H +ATOM 2116 N HIS A1084 -33.900 -28.125 -30.080 1.00 25.21 N +ATOM 2117 CA HIS A1084 -34.493 -27.662 -31.344 1.00 24.24 C +ATOM 2118 C HIS A1084 -33.460 -27.430 -32.461 1.00 23.15 C +ATOM 2119 O HIS A1084 -33.878 -27.211 -33.597 1.00 23.54 O +ATOM 2120 CB HIS A1084 -35.314 -26.371 -31.113 1.00 24.10 C +ATOM 2121 CG HIS A1084 -36.295 -26.398 -29.965 1.00 25.66 C +ATOM 2122 CD2 HIS A1084 -37.595 -26.859 -29.950 1.00 24.12 C +ATOM 2123 ND1 HIS A1084 -35.986 -25.897 -28.699 1.00 23.24 N +ATOM 2124 CE1 HIS A1084 -37.083 -26.070 -27.976 1.00 25.08 C +ATOM 2125 NE2 HIS A1084 -38.072 -26.633 -28.670 1.00 24.90 N +ATOM 2126 H HIS A1084 -33.345 -27.445 -29.577 1.00 0.00 H +ATOM 2127 HA HIS A1084 -35.184 -28.417 -31.720 1.00 0.00 H +ATOM 2128 HB3 HIS A1084 -35.882 -26.137 -32.015 1.00 0.00 H +ATOM 2129 HB2 HIS A1084 -34.649 -25.521 -30.965 1.00 0.00 H +ATOM 2130 HD2 HIS A1084 -38.199 -27.306 -30.725 1.00 0.00 H +ATOM 2131 HE1 HIS A1084 -37.171 -25.780 -26.938 1.00 0.00 H +ATOM 2132 HE2 HIS A1084 -39.002 -26.842 -28.325 1.00 0.00 H +ATOM 2133 N LYS A1085 -32.153 -27.469 -32.136 1.00 24.53 N +ATOM 2134 CA LYS A1085 -31.020 -27.206 -33.039 1.00 26.18 C +ATOM 2135 C LYS A1085 -31.020 -25.761 -33.580 1.00 24.51 C +ATOM 2136 O LYS A1085 -30.721 -25.546 -34.755 1.00 24.73 O +ATOM 2137 CB LYS A1085 -30.932 -28.267 -34.173 1.00 29.30 C +ATOM 2138 CG LYS A1085 -30.862 -29.726 -33.691 1.00 33.14 C +ATOM 2139 CD LYS A1085 -29.547 -30.088 -32.978 1.00 36.06 C +ATOM 2140 CE LYS A1085 -29.778 -30.972 -31.747 1.00 39.74 C +ATOM 2141 NZ LYS A1085 -28.508 -31.345 -31.106 1.00 41.15 N1+ +ATOM 2142 H LYS A1085 -31.899 -27.646 -31.175 1.00 0.00 H +ATOM 2143 HA LYS A1085 -30.125 -27.282 -32.425 1.00 0.00 H +ATOM 2144 HB3 LYS A1085 -30.061 -28.068 -34.801 1.00 0.00 H +ATOM 2145 HB2 LYS A1085 -31.795 -28.167 -34.833 1.00 0.00 H +ATOM 2146 HG3 LYS A1085 -30.990 -30.387 -34.549 1.00 0.00 H +ATOM 2147 HG2 LYS A1085 -31.716 -29.934 -33.046 1.00 0.00 H +ATOM 2148 HD3 LYS A1085 -28.995 -29.193 -32.692 1.00 0.00 H +ATOM 2149 HD2 LYS A1085 -28.901 -30.615 -33.682 1.00 0.00 H +ATOM 2150 HE3 LYS A1085 -30.316 -31.880 -32.020 1.00 0.00 H +ATOM 2151 HE2 LYS A1085 -30.392 -30.434 -31.025 1.00 0.00 H +ATOM 2152 HZ1 LYS A1085 -28.693 -31.912 -30.286 1.00 0.00 H +ATOM 2153 HZ2 LYS A1085 -27.940 -31.871 -31.754 1.00 0.00 H +ATOM 2154 HZ3 LYS A1085 -28.012 -30.505 -30.830 1.00 0.00 H +ATOM 2155 N ASP A1086 -31.381 -24.803 -32.710 1.00 21.47 N +ATOM 2156 CA ASP A1086 -31.660 -23.421 -33.080 1.00 20.75 C +ATOM 2157 C ASP A1086 -30.776 -22.481 -32.240 1.00 20.90 C +ATOM 2158 O ASP A1086 -30.879 -22.471 -31.013 1.00 19.59 O +ATOM 2159 CB ASP A1086 -33.177 -23.144 -32.943 1.00 22.36 C +ATOM 2160 CG ASP A1086 -33.647 -21.745 -33.353 1.00 23.80 C +ATOM 2161 OD1 ASP A1086 -32.877 -21.028 -34.031 1.00 24.61 O +ATOM 2162 OD2 ASP A1086 -34.814 -21.434 -33.028 1.00 25.09 O1- +ATOM 2163 H ASP A1086 -31.598 -25.055 -31.754 1.00 0.00 H +ATOM 2164 HA ASP A1086 -31.401 -23.264 -34.128 1.00 0.00 H +ATOM 2165 HB3 ASP A1086 -33.479 -23.329 -31.914 1.00 0.00 H +ATOM 2166 HB2 ASP A1086 -33.717 -23.861 -33.562 1.00 0.00 H +ATOM 2167 N ARG A1087 -29.924 -21.705 -32.935 1.00 20.57 N +ATOM 2168 CA ARG A1087 -29.067 -20.662 -32.360 1.00 18.55 C +ATOM 2169 C ARG A1087 -29.842 -19.390 -31.959 1.00 19.58 C +ATOM 2170 O ARG A1087 -29.302 -18.603 -31.183 1.00 20.13 O +ATOM 2171 CB ARG A1087 -27.926 -20.318 -33.344 1.00 18.79 C +ATOM 2172 CG ARG A1087 -26.907 -21.453 -33.556 1.00 19.91 C +ATOM 2173 CD ARG A1087 -25.760 -21.092 -34.514 1.00 21.40 C +ATOM 2174 NE ARG A1087 -26.211 -20.965 -35.905 1.00 24.49 N +ATOM 2175 CZ ARG A1087 -26.321 -21.973 -36.785 1.00 26.16 C +ATOM 2176 NH1 ARG A1087 -25.952 -23.220 -36.463 1.00 27.83 N +ATOM 2177 NH2 ARG A1087 -26.806 -21.726 -38.006 1.00 29.54 N1+ +ATOM 2178 H ARG A1087 -29.905 -21.777 -33.944 1.00 0.00 H +ATOM 2179 HA ARG A1087 -28.620 -21.065 -31.450 1.00 0.00 H +ATOM 2180 HB3 ARG A1087 -27.384 -19.448 -32.971 1.00 0.00 H +ATOM 2181 HB2 ARG A1087 -28.346 -20.022 -34.305 1.00 0.00 H +ATOM 2182 HG3 ARG A1087 -27.452 -22.296 -33.983 1.00 0.00 H +ATOM 2183 HG2 ARG A1087 -26.488 -21.800 -32.615 1.00 0.00 H +ATOM 2184 HD3 ARG A1087 -24.874 -21.713 -34.388 1.00 0.00 H +ATOM 2185 HD2 ARG A1087 -25.440 -20.086 -34.253 1.00 0.00 H +ATOM 2186 HE ARG A1087 -26.523 -20.042 -36.179 1.00 0.00 H +ATOM 2187 HH12 ARG A1087 -26.068 -23.985 -37.119 1.00 0.00 H +ATOM 2188 HH11 ARG A1087 -25.519 -23.405 -35.568 1.00 0.00 H +ATOM 2189 HH22 ARG A1087 -26.871 -22.463 -38.698 1.00 0.00 H +ATOM 2190 HH21 ARG A1087 -27.095 -20.788 -38.254 1.00 0.00 H +ATOM 2191 N SER A1088 -31.083 -19.218 -32.450 1.00 18.26 N +ATOM 2192 CA SER A1088 -31.983 -18.122 -32.084 1.00 18.44 C +ATOM 2193 C SER A1088 -33.183 -18.626 -31.262 1.00 17.43 C +ATOM 2194 O SER A1088 -34.233 -17.984 -31.281 1.00 18.66 O +ATOM 2195 CB SER A1088 -32.403 -17.354 -33.356 1.00 19.34 C +ATOM 2196 OG SER A1088 -32.987 -16.103 -33.046 1.00 19.33 O +ATOM 2197 H SER A1088 -31.472 -19.912 -33.078 1.00 0.00 H +ATOM 2198 HA SER A1088 -31.465 -17.427 -31.427 1.00 0.00 H +ATOM 2199 HB3 SER A1088 -33.103 -17.942 -33.951 1.00 0.00 H +ATOM 2200 HB2 SER A1088 -31.543 -17.162 -33.990 1.00 0.00 H +ATOM 2201 HG SER A1088 -33.820 -16.267 -32.592 1.00 0.00 H +ATOM 2202 N CYS A1089 -33.018 -19.752 -30.541 1.00 18.78 N +ATOM 2203 CA CYS A1089 -34.044 -20.318 -29.665 1.00 18.54 C +ATOM 2204 C CYS A1089 -34.372 -19.359 -28.508 1.00 19.81 C +ATOM 2205 O CYS A1089 -33.461 -18.891 -27.825 1.00 18.38 O +ATOM 2206 CB CYS A1089 -33.658 -21.712 -29.131 1.00 19.35 C +ATOM 2207 SG CYS A1089 -34.976 -22.582 -28.187 1.00 21.02 S1- +ATOM 2208 H CYS A1089 -32.144 -20.256 -30.587 1.00 0.00 H +ATOM 2209 HA CYS A1089 -34.938 -20.443 -30.280 1.00 0.00 H +ATOM 2210 HB3 CYS A1089 -32.748 -21.639 -28.535 1.00 0.00 H +ATOM 2211 HB2 CYS A1089 -33.371 -22.335 -29.975 1.00 0.00 H +ATOM 2212 N TYR A1090 -35.675 -19.118 -28.325 1.00 19.15 N +ATOM 2213 CA TYR A1090 -36.247 -18.275 -27.279 1.00 20.77 C +ATOM 2214 C TYR A1090 -36.848 -19.115 -26.133 1.00 20.97 C +ATOM 2215 O TYR A1090 -37.205 -18.543 -25.104 1.00 20.44 O +ATOM 2216 CB TYR A1090 -37.324 -17.377 -27.929 1.00 20.89 C +ATOM 2217 CG TYR A1090 -36.828 -16.530 -29.092 1.00 20.15 C +ATOM 2218 CD1 TYR A1090 -35.925 -15.478 -28.856 1.00 20.53 C +ATOM 2219 CD2 TYR A1090 -37.247 -16.793 -30.412 1.00 20.46 C +ATOM 2220 CE1 TYR A1090 -35.437 -14.698 -29.917 1.00 20.60 C +ATOM 2221 CE2 TYR A1090 -36.779 -15.998 -31.478 1.00 21.34 C +ATOM 2222 CZ TYR A1090 -35.874 -14.947 -31.231 1.00 21.42 C +ATOM 2223 OH TYR A1090 -35.424 -14.167 -32.255 1.00 21.00 O +ATOM 2224 H TYR A1090 -36.344 -19.552 -28.949 1.00 0.00 H +ATOM 2225 HA TYR A1090 -35.479 -17.634 -26.844 1.00 0.00 H +ATOM 2226 HB3 TYR A1090 -37.746 -16.704 -27.184 1.00 0.00 H +ATOM 2227 HB2 TYR A1090 -38.155 -17.992 -28.276 1.00 0.00 H +ATOM 2228 HD1 TYR A1090 -35.602 -15.262 -27.856 1.00 0.00 H +ATOM 2229 HD2 TYR A1090 -37.922 -17.610 -30.610 1.00 0.00 H +ATOM 2230 HE1 TYR A1090 -34.748 -13.895 -29.706 1.00 0.00 H +ATOM 2231 HE2 TYR A1090 -37.109 -16.202 -32.486 1.00 0.00 H +ATOM 2232 HH TYR A1090 -34.793 -13.501 -31.959 1.00 0.00 H +ATOM 2233 N ILE A1091 -36.962 -20.442 -26.328 1.00 22.18 N +ATOM 2234 CA ILE A1091 -37.598 -21.384 -25.406 1.00 23.18 C +ATOM 2235 C ILE A1091 -36.589 -21.944 -24.385 1.00 22.45 C +ATOM 2236 O ILE A1091 -36.889 -21.952 -23.192 1.00 23.76 O +ATOM 2237 CB ILE A1091 -38.243 -22.582 -26.176 1.00 25.79 C +ATOM 2238 CG1 ILE A1091 -39.334 -22.109 -27.165 1.00 28.48 C +ATOM 2239 CG2 ILE A1091 -38.805 -23.703 -25.270 1.00 26.49 C +ATOM 2240 CD1 ILE A1091 -39.561 -23.080 -28.333 1.00 30.13 C +ATOM 2241 H ILE A1091 -36.612 -20.839 -27.190 1.00 0.00 H +ATOM 2242 HA ILE A1091 -38.387 -20.867 -24.856 1.00 0.00 H +ATOM 2243 HB ILE A1091 -37.456 -23.038 -26.776 1.00 0.00 H +ATOM 2244 HG13 ILE A1091 -39.076 -21.142 -27.597 1.00 0.00 H +ATOM 2245 HG12 ILE A1091 -40.272 -21.943 -26.633 1.00 0.00 H +ATOM 2246 HG21 ILE A1091 -39.285 -24.485 -25.858 1.00 0.00 H +ATOM 2247 HG22 ILE A1091 -38.028 -24.199 -24.688 1.00 0.00 H +ATOM 2248 HG23 ILE A1091 -39.548 -23.312 -24.575 1.00 0.00 H +ATOM 2249 HD11 ILE A1091 -40.238 -22.649 -29.069 1.00 0.00 H +ATOM 2250 HD12 ILE A1091 -38.626 -23.310 -28.844 1.00 0.00 H +ATOM 2251 HD13 ILE A1091 -39.996 -24.020 -27.997 1.00 0.00 H +ATOM 2252 N CYS A1092 -35.429 -22.420 -24.872 1.00 19.95 N +ATOM 2253 CA CYS A1092 -34.415 -23.099 -24.064 1.00 20.74 C +ATOM 2254 C CYS A1092 -33.652 -22.119 -23.160 1.00 20.72 C +ATOM 2255 O CYS A1092 -33.377 -20.988 -23.564 1.00 20.27 O +ATOM 2256 CB CYS A1092 -33.442 -23.929 -24.929 1.00 21.23 C +ATOM 2257 SG CYS A1092 -34.163 -25.442 -25.673 1.00 22.39 S1- +ATOM 2258 H CYS A1092 -35.248 -22.365 -25.866 1.00 0.00 H +ATOM 2259 HA CYS A1092 -34.944 -23.796 -23.409 1.00 0.00 H +ATOM 2260 HB3 CYS A1092 -32.586 -24.233 -24.328 1.00 0.00 H +ATOM 2261 HB2 CYS A1092 -33.021 -23.300 -25.713 1.00 0.00 H +ATOM 2262 N HIS A1093 -33.314 -22.603 -21.956 1.00 19.88 N +ATOM 2263 CA HIS A1093 -32.571 -21.859 -20.946 1.00 19.32 C +ATOM 2264 C HIS A1093 -31.072 -21.887 -21.265 1.00 18.16 C +ATOM 2265 O HIS A1093 -30.483 -22.964 -21.367 1.00 21.33 O +ATOM 2266 CB HIS A1093 -32.839 -22.447 -19.546 1.00 19.67 C +ATOM 2267 CG HIS A1093 -34.272 -22.391 -19.070 1.00 20.51 C +ATOM 2268 CD2 HIS A1093 -35.439 -21.970 -19.674 1.00 21.15 C +ATOM 2269 ND1 HIS A1093 -34.644 -22.803 -17.802 1.00 22.77 N +ATOM 2270 CE1 HIS A1093 -35.964 -22.628 -17.697 1.00 20.35 C +ATOM 2271 NE2 HIS A1093 -36.514 -22.129 -18.797 1.00 23.52 N +ATOM 2272 H HIS A1093 -33.556 -23.557 -21.716 1.00 0.00 H +ATOM 2273 HA HIS A1093 -32.920 -20.823 -20.946 1.00 0.00 H +ATOM 2274 HB3 HIS A1093 -32.232 -21.918 -18.810 1.00 0.00 H +ATOM 2275 HB2 HIS A1093 -32.520 -23.491 -19.512 1.00 0.00 H +ATOM 2276 HD2 HIS A1093 -35.591 -21.567 -20.664 1.00 0.00 H +ATOM 2277 HD1 HIS A1093 -34.033 -23.172 -17.088 1.00 0.00 H +ATOM 2278 HE1 HIS A1093 -36.528 -22.867 -16.808 1.00 0.00 H +ATOM 2279 N ARG A1094 -30.499 -20.687 -21.391 1.00 16.96 N +ATOM 2280 CA ARG A1094 -29.073 -20.426 -21.552 1.00 16.50 C +ATOM 2281 C ARG A1094 -28.479 -20.019 -20.202 1.00 16.14 C +ATOM 2282 O ARG A1094 -29.215 -19.564 -19.325 1.00 16.71 O +ATOM 2283 CB ARG A1094 -28.903 -19.269 -22.553 1.00 15.87 C +ATOM 2284 CG ARG A1094 -29.480 -19.587 -23.935 1.00 15.77 C +ATOM 2285 CD ARG A1094 -29.171 -18.505 -24.969 1.00 16.91 C +ATOM 2286 NE ARG A1094 -29.920 -18.755 -26.202 1.00 17.19 N +ATOM 2287 CZ ARG A1094 -29.621 -18.295 -27.423 1.00 18.68 C +ATOM 2288 NH1 ARG A1094 -28.550 -17.519 -27.628 1.00 18.96 N +ATOM 2289 NH2 ARG A1094 -30.414 -18.625 -28.448 1.00 19.05 N1+ +ATOM 2290 H ARG A1094 -31.069 -19.860 -21.258 1.00 0.00 H +ATOM 2291 HA ARG A1094 -28.554 -21.311 -21.924 1.00 0.00 H +ATOM 2292 HB3 ARG A1094 -27.846 -19.019 -22.653 1.00 0.00 H +ATOM 2293 HB2 ARG A1094 -29.395 -18.374 -22.167 1.00 0.00 H +ATOM 2294 HG3 ARG A1094 -30.546 -19.816 -23.910 1.00 0.00 H +ATOM 2295 HG2 ARG A1094 -28.977 -20.498 -24.260 1.00 0.00 H +ATOM 2296 HD3 ARG A1094 -28.127 -18.642 -25.254 1.00 0.00 H +ATOM 2297 HD2 ARG A1094 -29.260 -17.487 -24.590 1.00 0.00 H +ATOM 2298 HE ARG A1094 -30.746 -19.337 -26.105 1.00 0.00 H +ATOM 2299 HH12 ARG A1094 -28.362 -17.134 -28.544 1.00 0.00 H +ATOM 2300 HH11 ARG A1094 -27.954 -17.261 -26.852 1.00 0.00 H +ATOM 2301 HH22 ARG A1094 -30.187 -18.329 -29.388 1.00 0.00 H +ATOM 2302 HH21 ARG A1094 -31.254 -19.166 -28.284 1.00 0.00 H +ATOM 2303 N GLN A1095 -27.151 -20.149 -20.078 1.00 17.08 N +ATOM 2304 CA GLN A1095 -26.406 -19.648 -18.929 1.00 17.36 C +ATOM 2305 C GLN A1095 -25.158 -18.899 -19.405 1.00 17.81 C +ATOM 2306 O GLN A1095 -24.533 -19.307 -20.381 1.00 17.85 O +ATOM 2307 CB GLN A1095 -26.030 -20.785 -17.956 1.00 18.81 C +ATOM 2308 CG GLN A1095 -27.236 -21.593 -17.435 1.00 19.63 C +ATOM 2309 CD GLN A1095 -26.852 -22.558 -16.316 1.00 21.18 C +ATOM 2310 NE2 GLN A1095 -26.042 -23.570 -16.634 1.00 21.74 N +ATOM 2311 OE1 GLN A1095 -27.281 -22.391 -15.175 1.00 22.89 O +ATOM 2312 H GLN A1095 -26.598 -20.548 -20.824 1.00 0.00 H +ATOM 2313 HA GLN A1095 -27.029 -18.936 -18.400 1.00 0.00 H +ATOM 2314 HB3 GLN A1095 -25.517 -20.336 -17.105 1.00 0.00 H +ATOM 2315 HB2 GLN A1095 -25.306 -21.456 -18.417 1.00 0.00 H +ATOM 2316 HG3 GLN A1095 -27.694 -22.162 -18.244 1.00 0.00 H +ATOM 2317 HG2 GLN A1095 -28.000 -20.912 -17.062 1.00 0.00 H +ATOM 2318 HE22 GLN A1095 -25.757 -24.230 -15.926 1.00 0.00 H +ATOM 2319 HE21 GLN A1095 -25.707 -23.678 -17.581 1.00 0.00 H +ATOM 2320 N LEU A1096 -24.823 -17.825 -18.678 1.00 16.67 N +ATOM 2321 CA LEU A1096 -23.571 -17.083 -18.782 1.00 17.49 C +ATOM 2322 C LEU A1096 -22.976 -16.979 -17.380 1.00 16.35 C +ATOM 2323 O LEU A1096 -23.713 -16.897 -16.396 1.00 15.78 O +ATOM 2324 CB LEU A1096 -23.811 -15.649 -19.325 1.00 20.16 C +ATOM 2325 CG LEU A1096 -23.967 -15.529 -20.854 1.00 22.07 C +ATOM 2326 CD1 LEU A1096 -24.198 -14.064 -21.276 1.00 21.61 C +ATOM 2327 CD2 LEU A1096 -22.783 -16.129 -21.617 1.00 23.93 C +ATOM 2328 H LEU A1096 -25.415 -17.559 -17.900 1.00 0.00 H +ATOM 2329 HA LEU A1096 -22.854 -17.621 -19.403 1.00 0.00 H +ATOM 2330 HB3 LEU A1096 -22.969 -15.013 -19.045 1.00 0.00 H +ATOM 2331 HB2 LEU A1096 -24.681 -15.213 -18.830 1.00 0.00 H +ATOM 2332 HG LEU A1096 -24.840 -16.101 -21.147 1.00 0.00 H +ATOM 2333 HD11 LEU A1096 -25.094 -13.967 -21.890 1.00 0.00 H +ATOM 2334 HD12 LEU A1096 -24.314 -13.404 -20.416 1.00 0.00 H +ATOM 2335 HD13 LEU A1096 -23.362 -13.670 -21.853 1.00 0.00 H +ATOM 2336 HD21 LEU A1096 -22.704 -15.720 -22.621 1.00 0.00 H +ATOM 2337 HD22 LEU A1096 -21.847 -15.930 -21.101 1.00 0.00 H +ATOM 2338 HD23 LEU A1096 -22.893 -17.207 -21.721 1.00 0.00 H +ATOM 2339 N LEU A1097 -21.643 -16.908 -17.336 1.00 14.12 N +ATOM 2340 CA LEU A1097 -20.896 -16.530 -16.147 1.00 14.32 C +ATOM 2341 C LEU A1097 -20.588 -15.031 -16.214 1.00 15.20 C +ATOM 2342 O LEU A1097 -20.375 -14.502 -17.304 1.00 16.20 O +ATOM 2343 CB LEU A1097 -19.594 -17.351 -16.069 1.00 14.75 C +ATOM 2344 CG LEU A1097 -19.809 -18.873 -15.988 1.00 16.25 C +ATOM 2345 CD1 LEU A1097 -18.481 -19.644 -16.090 1.00 16.65 C +ATOM 2346 CD2 LEU A1097 -20.592 -19.261 -14.726 1.00 16.42 C +ATOM 2347 H LEU A1097 -21.106 -16.972 -18.192 1.00 0.00 H +ATOM 2348 HA LEU A1097 -21.495 -16.720 -15.261 1.00 0.00 H +ATOM 2349 HB3 LEU A1097 -19.027 -17.036 -15.193 1.00 0.00 H +ATOM 2350 HB2 LEU A1097 -18.977 -17.124 -16.937 1.00 0.00 H +ATOM 2351 HG LEU A1097 -20.405 -19.171 -16.850 1.00 0.00 H +ATOM 2352 HD11 LEU A1097 -18.319 -20.282 -15.223 1.00 0.00 H +ATOM 2353 HD12 LEU A1097 -18.470 -20.287 -16.971 1.00 0.00 H +ATOM 2354 HD13 LEU A1097 -17.622 -18.977 -16.167 1.00 0.00 H +ATOM 2355 HD21 LEU A1097 -20.566 -20.336 -14.560 1.00 0.00 H +ATOM 2356 HD22 LEU A1097 -20.201 -18.769 -13.835 1.00 0.00 H +ATOM 2357 HD23 LEU A1097 -21.638 -18.979 -14.825 1.00 0.00 H +ATOM 2358 N PHE A1098 -20.536 -14.395 -15.039 1.00 14.07 N +ATOM 2359 CA PHE A1098 -20.067 -13.026 -14.860 1.00 13.59 C +ATOM 2360 C PHE A1098 -18.916 -13.121 -13.853 1.00 14.40 C +ATOM 2361 O PHE A1098 -19.143 -13.313 -12.658 1.00 14.62 O +ATOM 2362 CB PHE A1098 -21.247 -12.132 -14.435 1.00 15.09 C +ATOM 2363 CG PHE A1098 -20.957 -10.652 -14.260 1.00 15.22 C +ATOM 2364 CD1 PHE A1098 -20.357 -9.907 -15.299 1.00 15.47 C +ATOM 2365 CD2 PHE A1098 -21.401 -9.981 -13.102 1.00 15.75 C +ATOM 2366 CE1 PHE A1098 -20.194 -8.536 -15.162 1.00 15.87 C +ATOM 2367 CE2 PHE A1098 -21.219 -8.611 -12.980 1.00 15.82 C +ATOM 2368 CZ PHE A1098 -20.620 -7.893 -14.006 1.00 16.30 C +ATOM 2369 H PHE A1098 -20.740 -14.906 -14.190 1.00 0.00 H +ATOM 2370 HA PHE A1098 -19.669 -12.635 -15.799 1.00 0.00 H +ATOM 2371 HB3 PHE A1098 -21.668 -12.511 -13.508 1.00 0.00 H +ATOM 2372 HB2 PHE A1098 -22.041 -12.217 -15.177 1.00 0.00 H +ATOM 2373 HD1 PHE A1098 -20.041 -10.389 -16.213 1.00 0.00 H +ATOM 2374 HD2 PHE A1098 -21.891 -10.526 -12.310 1.00 0.00 H +ATOM 2375 HE1 PHE A1098 -19.737 -7.966 -15.958 1.00 0.00 H +ATOM 2376 HE2 PHE A1098 -21.551 -8.100 -12.088 1.00 0.00 H +ATOM 2377 HZ PHE A1098 -20.474 -6.830 -13.895 1.00 0.00 H +ATOM 2378 N CYS A1099 -17.700 -13.103 -14.411 1.00 13.08 N +ATOM 2379 CA CYS A1099 -16.465 -13.554 -13.783 1.00 13.42 C +ATOM 2380 C CYS A1099 -15.658 -12.357 -13.282 1.00 13.27 C +ATOM 2381 O CYS A1099 -15.581 -11.348 -13.979 1.00 14.43 O +ATOM 2382 CB CYS A1099 -15.590 -14.318 -14.798 1.00 13.88 C +ATOM 2383 SG CYS A1099 -16.489 -15.727 -15.499 1.00 15.97 S +ATOM 2384 H CYS A1099 -17.617 -12.876 -15.395 1.00 0.00 H +ATOM 2385 HA CYS A1099 -16.701 -14.213 -12.946 1.00 0.00 H +ATOM 2386 HB3 CYS A1099 -14.679 -14.689 -14.325 1.00 0.00 H +ATOM 2387 HB2 CYS A1099 -15.282 -13.670 -15.620 1.00 0.00 H +ATOM 2388 HG CYS A1099 -17.372 -14.997 -16.186 1.00 0.00 H +ATOM 2389 N ARG A1100 -15.009 -12.530 -12.123 1.00 12.82 N +ATOM 2390 CA ARG A1100 -14.009 -11.608 -11.599 1.00 13.67 C +ATOM 2391 C ARG A1100 -12.641 -12.006 -12.178 1.00 13.50 C +ATOM 2392 O ARG A1100 -12.153 -13.089 -11.855 1.00 13.29 O +ATOM 2393 CB ARG A1100 -14.056 -11.672 -10.061 1.00 14.20 C +ATOM 2394 CG ARG A1100 -13.231 -10.570 -9.377 1.00 15.89 C +ATOM 2395 CD ARG A1100 -13.363 -10.581 -7.849 1.00 15.49 C +ATOM 2396 NE ARG A1100 -14.707 -10.196 -7.410 1.00 17.13 N +ATOM 2397 CZ ARG A1100 -15.175 -8.953 -7.222 1.00 18.15 C +ATOM 2398 NH1 ARG A1100 -14.384 -7.876 -7.337 1.00 17.86 N +ATOM 2399 NH2 ARG A1100 -16.467 -8.795 -6.913 1.00 19.22 N1+ +ATOM 2400 H ARG A1100 -15.096 -13.410 -11.633 1.00 0.00 H +ATOM 2401 HA ARG A1100 -14.244 -10.589 -11.909 1.00 0.00 H +ATOM 2402 HB3 ARG A1100 -13.726 -12.654 -9.717 1.00 0.00 H +ATOM 2403 HB2 ARG A1100 -15.094 -11.579 -9.739 1.00 0.00 H +ATOM 2404 HG3 ARG A1100 -13.635 -9.623 -9.737 1.00 0.00 H +ATOM 2405 HG2 ARG A1100 -12.187 -10.580 -9.674 1.00 0.00 H +ATOM 2406 HD3 ARG A1100 -12.553 -10.090 -7.312 1.00 0.00 H +ATOM 2407 HD2 ARG A1100 -13.308 -11.625 -7.555 1.00 0.00 H +ATOM 2408 HE ARG A1100 -15.364 -10.971 -7.323 1.00 0.00 H +ATOM 2409 HH12 ARG A1100 -14.759 -6.947 -7.213 1.00 0.00 H +ATOM 2410 HH11 ARG A1100 -13.399 -7.978 -7.563 1.00 0.00 H +ATOM 2411 HH22 ARG A1100 -16.860 -7.877 -6.772 1.00 0.00 H +ATOM 2412 HH21 ARG A1100 -17.079 -9.609 -6.881 1.00 0.00 H +ATOM 2413 N VAL A1101 -12.091 -11.159 -13.062 1.00 12.72 N +ATOM 2414 CA VAL A1101 -10.918 -11.461 -13.885 1.00 13.27 C +ATOM 2415 C VAL A1101 -9.804 -10.435 -13.615 1.00 13.24 C +ATOM 2416 O VAL A1101 -10.047 -9.233 -13.710 1.00 13.80 O +ATOM 2417 CB VAL A1101 -11.265 -11.394 -15.403 1.00 13.09 C +ATOM 2418 CG1 VAL A1101 -10.072 -11.706 -16.332 1.00 14.29 C +ATOM 2419 CG2 VAL A1101 -12.435 -12.322 -15.772 1.00 13.35 C +ATOM 2420 H VAL A1101 -12.553 -10.280 -13.266 1.00 0.00 H +ATOM 2421 HA VAL A1101 -10.542 -12.459 -13.660 1.00 0.00 H +ATOM 2422 HB VAL A1101 -11.592 -10.378 -15.628 1.00 0.00 H +ATOM 2423 HG11 VAL A1101 -10.369 -11.668 -17.381 1.00 0.00 H +ATOM 2424 HG12 VAL A1101 -9.253 -10.998 -16.211 1.00 0.00 H +ATOM 2425 HG13 VAL A1101 -9.677 -12.704 -16.140 1.00 0.00 H +ATOM 2426 HG21 VAL A1101 -12.642 -12.277 -16.840 1.00 0.00 H +ATOM 2427 HG22 VAL A1101 -12.221 -13.359 -15.515 1.00 0.00 H +ATOM 2428 HG23 VAL A1101 -13.352 -12.033 -15.264 1.00 0.00 H +ATOM 2429 N THR A1102 -8.596 -10.944 -13.336 1.00 13.50 N +ATOM 2430 CA THR A1102 -7.360 -10.181 -13.164 1.00 13.32 C +ATOM 2431 C THR A1102 -6.668 -10.036 -14.534 1.00 13.30 C +ATOM 2432 O THR A1102 -6.345 -11.053 -15.153 1.00 13.24 O +ATOM 2433 CB THR A1102 -6.419 -10.959 -12.200 1.00 13.69 C +ATOM 2434 CG2 THR A1102 -4.937 -10.548 -12.169 1.00 13.91 C +ATOM 2435 OG1 THR A1102 -6.914 -10.821 -10.882 1.00 14.32 O +ATOM 2436 H THR A1102 -8.487 -11.950 -13.329 1.00 0.00 H +ATOM 2437 HA THR A1102 -7.575 -9.193 -12.750 1.00 0.00 H +ATOM 2438 HB THR A1102 -6.462 -12.021 -12.447 1.00 0.00 H +ATOM 2439 HG21 THR A1102 -4.396 -11.104 -11.404 1.00 0.00 H +ATOM 2440 HG22 THR A1102 -4.440 -10.760 -13.115 1.00 0.00 H +ATOM 2441 HG23 THR A1102 -4.819 -9.489 -11.950 1.00 0.00 H +ATOM 2442 HG1 THR A1102 -7.842 -11.078 -10.871 1.00 0.00 H +ATOM 2443 N LEU A1103 -6.450 -8.784 -14.976 1.00 12.73 N +ATOM 2444 CA LEU A1103 -5.801 -8.476 -16.257 1.00 13.00 C +ATOM 2445 C LEU A1103 -4.308 -8.144 -16.110 1.00 13.34 C +ATOM 2446 O LEU A1103 -3.570 -8.373 -17.067 1.00 13.88 O +ATOM 2447 CB LEU A1103 -6.499 -7.277 -16.938 1.00 13.37 C +ATOM 2448 CG LEU A1103 -7.980 -7.480 -17.308 1.00 14.31 C +ATOM 2449 CD1 LEU A1103 -8.530 -6.190 -17.938 1.00 15.51 C +ATOM 2450 CD2 LEU A1103 -8.194 -8.679 -18.248 1.00 15.12 C +ATOM 2451 H LEU A1103 -6.758 -7.993 -14.427 1.00 0.00 H +ATOM 2452 HA LEU A1103 -5.870 -9.335 -16.926 1.00 0.00 H +ATOM 2453 HB3 LEU A1103 -5.955 -7.020 -17.848 1.00 0.00 H +ATOM 2454 HB2 LEU A1103 -6.417 -6.404 -16.293 1.00 0.00 H +ATOM 2455 HG LEU A1103 -8.550 -7.665 -16.396 1.00 0.00 H +ATOM 2456 HD11 LEU A1103 -9.531 -6.337 -18.344 1.00 0.00 H +ATOM 2457 HD12 LEU A1103 -8.581 -5.386 -17.204 1.00 0.00 H +ATOM 2458 HD13 LEU A1103 -7.892 -5.844 -18.752 1.00 0.00 H +ATOM 2459 HD21 LEU A1103 -9.141 -8.605 -18.781 1.00 0.00 H +ATOM 2460 HD22 LEU A1103 -7.400 -8.753 -18.991 1.00 0.00 H +ATOM 2461 HD23 LEU A1103 -8.211 -9.614 -17.691 1.00 0.00 H +ATOM 2462 N GLY A1104 -3.895 -7.578 -14.960 1.00 13.53 N +ATOM 2463 CA GLY A1104 -2.557 -7.026 -14.715 1.00 14.08 C +ATOM 2464 C GLY A1104 -2.195 -5.946 -15.743 1.00 13.93 C +ATOM 2465 O GLY A1104 -3.046 -5.152 -16.147 1.00 14.26 O +ATOM 2466 H GLY A1104 -4.567 -7.444 -14.216 1.00 0.00 H +ATOM 2467 HA3 GLY A1104 -1.826 -7.830 -14.748 1.00 0.00 H +ATOM 2468 HA2 GLY A1104 -2.523 -6.593 -13.715 1.00 0.00 H +ATOM 2469 N LYS A1105 -0.927 -5.938 -16.180 1.00 14.82 N +ATOM 2470 CA LYS A1105 -0.486 -5.212 -17.369 1.00 15.79 C +ATOM 2471 C LYS A1105 -0.981 -5.955 -18.621 1.00 14.43 C +ATOM 2472 O LYS A1105 -0.570 -7.092 -18.838 1.00 15.06 O +ATOM 2473 CB LYS A1105 1.047 -5.053 -17.328 1.00 17.62 C +ATOM 2474 CG LYS A1105 1.639 -4.373 -18.573 1.00 19.87 C +ATOM 2475 CD LYS A1105 3.068 -3.859 -18.348 1.00 21.40 C +ATOM 2476 CE LYS A1105 3.761 -3.388 -19.634 1.00 22.68 C +ATOM 2477 NZ LYS A1105 3.047 -2.275 -20.282 1.00 22.73 N1+ +ATOM 2478 H LYS A1105 -0.268 -6.610 -15.808 1.00 0.00 H +ATOM 2479 HA LYS A1105 -0.920 -4.211 -17.348 1.00 0.00 H +ATOM 2480 HB3 LYS A1105 1.530 -6.023 -17.190 1.00 0.00 H +ATOM 2481 HB2 LYS A1105 1.303 -4.465 -16.450 1.00 0.00 H +ATOM 2482 HG3 LYS A1105 0.995 -3.548 -18.881 1.00 0.00 H +ATOM 2483 HG2 LYS A1105 1.645 -5.089 -19.392 1.00 0.00 H +ATOM 2484 HD3 LYS A1105 3.667 -4.642 -17.885 1.00 0.00 H +ATOM 2485 HD2 LYS A1105 3.048 -3.040 -17.629 1.00 0.00 H +ATOM 2486 HE3 LYS A1105 3.856 -4.215 -20.337 1.00 0.00 H +ATOM 2487 HE2 LYS A1105 4.771 -3.051 -19.403 1.00 0.00 H +ATOM 2488 HZ1 LYS A1105 2.962 -1.504 -19.636 1.00 0.00 H +ATOM 2489 HZ2 LYS A1105 3.569 -1.977 -21.096 1.00 0.00 H +ATOM 2490 HZ3 LYS A1105 2.122 -2.570 -20.573 1.00 0.00 H +ATOM 2491 N SER A1106 -1.870 -5.318 -19.395 1.00 14.58 N +ATOM 2492 CA SER A1106 -2.531 -5.933 -20.544 1.00 14.41 C +ATOM 2493 C SER A1106 -1.971 -5.357 -21.852 1.00 14.97 C +ATOM 2494 O SER A1106 -1.818 -4.141 -21.960 1.00 16.19 O +ATOM 2495 CB SER A1106 -4.045 -5.695 -20.421 1.00 14.80 C +ATOM 2496 OG SER A1106 -4.738 -6.489 -21.359 1.00 15.97 O +ATOM 2497 H SER A1106 -2.147 -4.369 -19.171 1.00 0.00 H +ATOM 2498 HA SER A1106 -2.365 -7.011 -20.533 1.00 0.00 H +ATOM 2499 HB3 SER A1106 -4.300 -4.645 -20.572 1.00 0.00 H +ATOM 2500 HB2 SER A1106 -4.394 -5.966 -19.423 1.00 0.00 H +ATOM 2501 HG SER A1106 -4.784 -7.386 -21.009 1.00 0.00 H +ATOM 2502 N PHE A1107 -1.685 -6.242 -22.819 1.00 14.57 N +ATOM 2503 CA PHE A1107 -1.161 -5.899 -24.141 1.00 15.88 C +ATOM 2504 C PHE A1107 -2.309 -5.473 -25.074 1.00 16.50 C +ATOM 2505 O PHE A1107 -3.159 -6.301 -25.395 1.00 17.51 O +ATOM 2506 CB PHE A1107 -0.390 -7.122 -24.683 1.00 16.12 C +ATOM 2507 CG PHE A1107 0.293 -6.936 -26.028 1.00 19.22 C +ATOM 2508 CD1 PHE A1107 -0.404 -7.175 -27.232 1.00 19.92 C +ATOM 2509 CD2 PHE A1107 1.584 -6.372 -26.087 1.00 22.03 C +ATOM 2510 CE1 PHE A1107 0.207 -6.909 -28.450 1.00 21.55 C +ATOM 2511 CE2 PHE A1107 2.180 -6.121 -27.315 1.00 24.08 C +ATOM 2512 CZ PHE A1107 1.495 -6.392 -28.492 1.00 23.59 C +ATOM 2513 H PHE A1107 -1.843 -7.228 -22.650 1.00 0.00 H +ATOM 2514 HA PHE A1107 -0.454 -5.072 -24.040 1.00 0.00 H +ATOM 2515 HB3 PHE A1107 -1.062 -7.976 -24.747 1.00 0.00 H +ATOM 2516 HB2 PHE A1107 0.375 -7.416 -23.964 1.00 0.00 H +ATOM 2517 HD1 PHE A1107 -1.411 -7.565 -27.207 1.00 0.00 H +ATOM 2518 HD2 PHE A1107 2.118 -6.143 -25.179 1.00 0.00 H +ATOM 2519 HE1 PHE A1107 -0.320 -7.101 -29.371 1.00 0.00 H +ATOM 2520 HE2 PHE A1107 3.177 -5.707 -27.354 1.00 0.00 H +ATOM 2521 HZ PHE A1107 1.963 -6.193 -29.445 1.00 0.00 H +ATOM 2522 N LEU A1108 -2.318 -4.200 -25.496 1.00 17.64 N +ATOM 2523 CA ALEU A1108 -3.357 -3.639 -26.363 0.50 18.19 C +ATOM 2524 CA BLEU A1108 -3.311 -3.744 -26.313 0.50 17.31 C +ATOM 2525 C LEU A1108 -3.152 -4.062 -27.827 1.00 18.49 C +ATOM 2526 O LEU A1108 -2.175 -3.648 -28.451 1.00 19.56 O +ATOM 2527 CB ALEU A1108 -3.391 -2.098 -26.235 0.50 19.88 C +ATOM 2528 CB BLEU A1108 -3.385 -2.229 -26.124 0.50 17.79 C +ATOM 2529 CG ALEU A1108 -4.182 -1.556 -25.022 0.50 20.95 C +ATOM 2530 CG BLEU A1108 -4.601 -1.472 -26.698 0.50 17.45 C +ATOM 2531 CD1ALEU A1108 -3.605 -2.006 -23.667 0.50 21.82 C +ATOM 2532 CD1BLEU A1108 -5.908 -1.889 -26.050 0.50 17.55 C +ATOM 2533 CD2ALEU A1108 -4.308 -0.019 -25.103 0.50 21.34 C +ATOM 2534 CD2BLEU A1108 -4.414 0.023 -26.538 0.50 17.61 C +ATOM 2535 H LEU A1108 -1.589 -3.565 -25.197 1.00 0.00 H +ATOM 2536 HA ALEU A1108 -4.327 -4.019 -26.037 0.50 0.00 H +ATOM 2537 HA BLEU A1108 -4.256 -4.176 -25.983 0.50 0.00 H +ATOM 2538 HB3ALEU A1108 -3.875 -1.692 -27.126 0.50 0.00 H +ATOM 2539 HB3BLEU A1108 -2.470 -1.777 -26.508 0.50 0.00 H +ATOM 2540 HB2ALEU A1108 -2.379 -1.693 -26.242 0.50 0.00 H +ATOM 2541 HB2BLEU A1108 -3.289 -1.997 -25.063 0.50 0.00 H +ATOM 2542 HG ALEU A1108 -5.195 -1.956 -25.086 0.50 0.00 H +ATOM 2543 HG BLEU A1108 -4.666 -1.693 -27.763 0.50 0.00 H +ATOM 2544 HD11ALEU A1108 -3.825 -1.297 -22.868 0.50 0.00 H +ATOM 2545 HD11BLEU A1108 -6.729 -1.325 -26.492 0.50 0.00 H +ATOM 2546 HD12ALEU A1108 -4.026 -2.966 -23.366 0.50 0.00 H +ATOM 2547 HD12BLEU A1108 -6.071 -2.954 -26.212 0.50 0.00 H +ATOM 2548 HD13ALEU A1108 -2.522 -2.120 -23.707 0.50 0.00 H +ATOM 2549 HD13BLEU A1108 -5.864 -1.688 -24.980 0.50 0.00 H +ATOM 2550 HD21ALEU A1108 -5.355 0.284 -25.130 0.50 0.00 H +ATOM 2551 HD21BLEU A1108 -5.280 0.544 -26.947 0.50 0.00 H +ATOM 2552 HD22ALEU A1108 -3.846 0.485 -24.254 0.50 0.00 H +ATOM 2553 HD22BLEU A1108 -4.311 0.266 -25.480 0.50 0.00 H +ATOM 2554 HD23ALEU A1108 -3.837 0.384 -26.000 0.50 0.00 H +ATOM 2555 HD23BLEU A1108 -3.516 0.337 -27.071 0.50 0.00 H +ATOM 2556 N GLN A1109 -4.118 -4.834 -28.345 1.00 18.30 N +ATOM 2557 CA GLN A1109 -4.290 -5.159 -29.757 1.00 20.12 C +ATOM 2558 C GLN A1109 -5.418 -4.307 -30.350 1.00 21.10 C +ATOM 2559 O GLN A1109 -6.536 -4.330 -29.837 1.00 22.48 O +ATOM 2560 CB GLN A1109 -4.617 -6.662 -29.918 1.00 22.48 C +ATOM 2561 CG GLN A1109 -3.378 -7.577 -29.983 1.00 26.00 C +ATOM 2562 CD GLN A1109 -2.601 -7.558 -31.310 1.00 23.96 C +ATOM 2563 NE2 GLN A1109 -3.050 -6.806 -32.320 1.00 26.01 N +ATOM 2564 OE1 GLN A1109 -1.585 -8.238 -31.426 1.00 28.70 O +ATOM 2565 H GLN A1109 -4.871 -5.146 -27.743 1.00 0.00 H +ATOM 2566 HA GLN A1109 -3.369 -4.934 -30.297 1.00 0.00 H +ATOM 2567 HB3 GLN A1109 -5.231 -6.830 -30.805 1.00 0.00 H +ATOM 2568 HB2 GLN A1109 -5.246 -6.990 -29.090 1.00 0.00 H +ATOM 2569 HG3 GLN A1109 -3.689 -8.606 -29.808 1.00 0.00 H +ATOM 2570 HG2 GLN A1109 -2.698 -7.330 -29.170 1.00 0.00 H +ATOM 2571 HE22 GLN A1109 -2.545 -6.786 -33.194 1.00 0.00 H +ATOM 2572 HE21 GLN A1109 -3.883 -6.246 -32.218 1.00 0.00 H +ATOM 2573 N PHE A1110 -5.098 -3.611 -31.447 1.00 22.07 N +ATOM 2574 CA PHE A1110 -6.025 -2.839 -32.266 1.00 24.62 C +ATOM 2575 C PHE A1110 -6.366 -3.714 -33.483 1.00 30.41 C +ATOM 2576 O PHE A1110 -5.463 -4.030 -34.257 1.00 33.11 O +ATOM 2577 CB PHE A1110 -5.340 -1.516 -32.698 1.00 24.01 C +ATOM 2578 CG PHE A1110 -5.007 -0.526 -31.584 1.00 24.71 C +ATOM 2579 CD1 PHE A1110 -3.976 -0.796 -30.656 1.00 26.94 C +ATOM 2580 CD2 PHE A1110 -5.763 0.656 -31.430 1.00 29.44 C +ATOM 2581 CE1 PHE A1110 -3.715 0.093 -29.621 1.00 28.94 C +ATOM 2582 CE2 PHE A1110 -5.481 1.537 -30.393 1.00 27.35 C +ATOM 2583 CZ PHE A1110 -4.465 1.254 -29.490 1.00 28.50 C +ATOM 2584 H PHE A1110 -4.149 -3.653 -31.801 1.00 0.00 H +ATOM 2585 HA PHE A1110 -6.938 -2.602 -31.716 1.00 0.00 H +ATOM 2586 HB3 PHE A1110 -5.975 -1.008 -33.425 1.00 0.00 H +ATOM 2587 HB2 PHE A1110 -4.412 -1.733 -33.229 1.00 0.00 H +ATOM 2588 HD1 PHE A1110 -3.379 -1.692 -30.743 1.00 0.00 H +ATOM 2589 HD2 PHE A1110 -6.552 0.894 -32.126 1.00 0.00 H +ATOM 2590 HE1 PHE A1110 -2.924 -0.120 -28.916 1.00 0.00 H +ATOM 2591 HE2 PHE A1110 -6.058 2.444 -30.286 1.00 0.00 H +ATOM 2592 HZ PHE A1110 -4.255 1.940 -28.683 1.00 0.00 H +ATOM 2593 N SER A1111 -7.637 -4.130 -33.617 1.00 34.34 N +ATOM 2594 CA SER A1111 -8.093 -5.019 -34.693 1.00 39.66 C +ATOM 2595 C SER A1111 -9.619 -4.924 -34.861 1.00 43.16 C +ATOM 2596 O SER A1111 -10.319 -4.533 -33.929 1.00 42.82 O +ATOM 2597 CB SER A1111 -7.599 -6.468 -34.442 1.00 42.13 C +ATOM 2598 OG SER A1111 -7.954 -7.346 -35.492 1.00 46.45 O +ATOM 2599 H SER A1111 -8.339 -3.852 -32.946 1.00 0.00 H +ATOM 2600 HA SER A1111 -7.651 -4.660 -35.626 1.00 0.00 H +ATOM 2601 HB3 SER A1111 -8.010 -6.869 -33.518 1.00 0.00 H +ATOM 2602 HB2 SER A1111 -6.514 -6.499 -34.337 1.00 0.00 H +ATOM 2603 HG SER A1111 -7.563 -8.205 -35.314 1.00 0.00 H +ATOM 2604 N ALA A1112 -10.100 -5.260 -36.070 1.00 47.73 N +ATOM 2605 CA ALA A1112 -11.506 -5.196 -36.482 1.00 51.84 C +ATOM 2606 C ALA A1112 -12.448 -6.184 -35.765 1.00 50.87 C +ATOM 2607 O ALA A1112 -13.647 -5.910 -35.702 1.00 51.52 O +ATOM 2608 CB ALA A1112 -11.571 -5.424 -38.000 1.00 52.70 C +ATOM 2609 H ALA A1112 -9.453 -5.586 -36.775 1.00 0.00 H +ATOM 2610 HA ALA A1112 -11.868 -4.188 -36.271 1.00 0.00 H +ATOM 2611 HB1 ALA A1112 -12.591 -5.322 -38.373 1.00 0.00 H +ATOM 2612 HB2 ALA A1112 -10.953 -4.703 -38.533 1.00 0.00 H +ATOM 2613 HB3 ALA A1112 -11.218 -6.421 -38.268 1.00 0.00 H +ATOM 2614 N NME A1112A -11.897 -7.295 -35.248 1.00 0.00 N +ATOM 2615 CH3 NME A1112A -12.640 -8.345 -34.561 1.00 0.00 C +ATOM 2616 H NME A1112A -10.900 -7.429 -35.341 1.00 0.00 H +ATOM 2617 HH31 NME A1112A -13.711 -8.148 -34.498 1.00 0.00 H +ATOM 2618 HH32 NME A1112A -12.506 -9.293 -35.081 1.00 0.00 H +ATOM 2619 HH33 NME A1112A -12.258 -8.462 -33.546 1.00 0.00 H +TER 2620 NME A1112A +ATOM 2621 CH3 ACE C1114 -1.649 -25.907 -21.348 1.00 0.00 C +ATOM 2622 C ACE C1114 -1.905 -24.471 -21.792 1.00 0.00 C +ATOM 2623 O ACE C1114 -1.695 -23.548 -21.008 1.00 0.00 O +ATOM 2624 1H ACE C1114 -2.029 -26.066 -20.339 1.00 0.00 H +ATOM 2625 2H ACE C1114 -2.134 -26.623 -22.012 1.00 0.00 H +ATOM 2626 3H ACE C1114 -0.578 -26.112 -21.343 1.00 0.00 H +ATOM 2627 N MET C1115 -2.352 -24.307 -23.051 1.00 40.22 N +ATOM 2628 CA MET C1115 -2.631 -23.047 -23.758 1.00 38.68 C +ATOM 2629 C MET C1115 -1.356 -22.218 -24.042 1.00 36.45 C +ATOM 2630 O MET C1115 -0.267 -22.567 -23.583 1.00 38.15 O +ATOM 2631 CB MET C1115 -3.820 -22.299 -23.083 1.00 42.43 C +ATOM 2632 CG MET C1115 -3.522 -21.107 -22.149 1.00 39.35 C +ATOM 2633 SD MET C1115 -4.937 -20.660 -21.100 1.00 35.48 S +ATOM 2634 CE MET C1115 -4.638 -21.733 -19.672 1.00 37.35 C +ATOM 2635 H2 MET C1115 -2.511 -25.136 -23.608 1.00 0.00 H +ATOM 2636 HA MET C1115 -2.985 -23.378 -24.735 1.00 0.00 H +ATOM 2637 HB3 MET C1115 -4.459 -23.014 -22.563 1.00 0.00 H +ATOM 2638 HB2 MET C1115 -4.454 -21.915 -23.882 1.00 0.00 H +ATOM 2639 HG3 MET C1115 -3.264 -20.228 -22.738 1.00 0.00 H +ATOM 2640 HG2 MET C1115 -2.664 -21.295 -21.507 1.00 0.00 H +ATOM 2641 HE1 MET C1115 -5.469 -21.669 -18.969 1.00 0.00 H +ATOM 2642 HE2 MET C1115 -4.528 -22.768 -19.989 1.00 0.00 H +ATOM 2643 HE3 MET C1115 -3.727 -21.436 -19.153 1.00 0.00 H +ATOM 2644 N ALA C1116 -1.501 -21.148 -24.841 1.00 32.80 N +ATOM 2645 CA ALA C1116 -0.412 -20.234 -25.201 1.00 31.86 C +ATOM 2646 C ALA C1116 0.065 -19.397 -24.003 1.00 32.35 C +ATOM 2647 O ALA C1116 -0.617 -19.340 -22.979 1.00 31.62 O +ATOM 2648 CB ALA C1116 -0.877 -19.313 -26.342 1.00 31.85 C +ATOM 2649 H ALA C1116 -2.422 -20.887 -25.166 1.00 0.00 H +ATOM 2650 HA ALA C1116 0.426 -20.835 -25.560 1.00 0.00 H +ATOM 2651 HB1 ALA C1116 -0.041 -18.748 -26.756 1.00 0.00 H +ATOM 2652 HB2 ALA C1116 -1.314 -19.886 -27.158 1.00 0.00 H +ATOM 2653 HB3 ALA C1116 -1.620 -18.589 -26.007 1.00 0.00 H +ATOM 2654 N HIS C1117 1.225 -18.745 -24.166 1.00 33.87 N +ATOM 2655 CA HIS C1117 1.749 -17.784 -23.199 1.00 35.52 C +ATOM 2656 C HIS C1117 1.209 -16.375 -23.468 1.00 33.01 C +ATOM 2657 O HIS C1117 0.880 -16.035 -24.607 1.00 29.46 O +ATOM 2658 CB HIS C1117 3.289 -17.791 -23.238 1.00 40.69 C +ATOM 2659 CG HIS C1117 3.910 -19.046 -22.679 1.00 48.92 C +ATOM 2660 CD2 HIS C1117 4.718 -20.004 -23.253 1.00 51.39 C +ATOM 2661 ND1 HIS C1117 3.723 -19.453 -21.369 1.00 54.42 N +ATOM 2662 CE1 HIS C1117 4.394 -20.597 -21.212 1.00 54.38 C +ATOM 2663 NE2 HIS C1117 5.024 -20.990 -22.312 1.00 54.67 N +ATOM 2664 H HIS C1117 1.733 -18.827 -25.034 1.00 0.00 H +ATOM 2665 HA HIS C1117 1.431 -18.070 -22.197 1.00 0.00 H +ATOM 2666 HB3 HIS C1117 3.687 -16.953 -22.663 1.00 0.00 H +ATOM 2667 HB2 HIS C1117 3.643 -17.649 -24.260 1.00 0.00 H +ATOM 2668 HD2 HIS C1117 5.097 -20.062 -24.262 1.00 0.00 H +ATOM 2669 HD1 HIS C1117 3.177 -18.978 -20.664 1.00 0.00 H +ATOM 2670 HE1 HIS C1117 4.421 -21.149 -20.283 1.00 0.00 H +ATOM 2671 N SER C1118 1.187 -15.569 -22.398 1.00 30.95 N +ATOM 2672 CA SER C1118 0.964 -14.126 -22.444 1.00 29.17 C +ATOM 2673 C SER C1118 2.190 -13.424 -23.081 1.00 27.95 C +ATOM 2674 O SER C1118 3.300 -13.932 -22.900 1.00 25.91 O +ATOM 2675 CB SER C1118 0.741 -13.666 -20.989 1.00 31.93 C +ATOM 2676 OG SER C1118 0.307 -12.327 -20.928 1.00 34.39 O +ATOM 2677 H SER C1118 1.474 -15.938 -21.501 1.00 0.00 H +ATOM 2678 HA SER C1118 0.058 -13.960 -23.022 1.00 0.00 H +ATOM 2679 HB3 SER C1118 1.656 -13.766 -20.402 1.00 0.00 H +ATOM 2680 HB2 SER C1118 -0.017 -14.281 -20.503 1.00 0.00 H +ATOM 2681 HG SER C1118 0.912 -11.843 -20.358 1.00 0.00 H +ATOM 2682 N PRO C1119 2.000 -12.284 -23.795 1.00 25.74 N +ATOM 2683 CA PRO C1119 3.128 -11.473 -24.313 1.00 27.41 C +ATOM 2684 C PRO C1119 4.161 -11.097 -23.220 1.00 26.80 C +ATOM 2685 O PRO C1119 3.722 -10.730 -22.130 1.00 25.85 O +ATOM 2686 CB PRO C1119 2.431 -10.215 -24.867 1.00 27.34 C +ATOM 2687 CG PRO C1119 1.040 -10.682 -25.245 1.00 26.35 C +ATOM 2688 CD PRO C1119 0.711 -11.679 -24.145 1.00 25.81 C +ATOM 2689 HA PRO C1119 3.555 -12.035 -25.141 1.00 0.00 H +ATOM 2690 HB3 PRO C1119 2.963 -9.780 -25.714 1.00 0.00 H +ATOM 2691 HB2 PRO C1119 2.347 -9.439 -24.104 1.00 0.00 H +ATOM 2692 HG3 PRO C1119 1.074 -11.195 -26.207 1.00 0.00 H +ATOM 2693 HG2 PRO C1119 0.319 -9.871 -25.325 1.00 0.00 H +ATOM 2694 HD2 PRO C1119 0.308 -11.155 -23.278 1.00 0.00 H +ATOM 2695 HD3 PRO C1119 -0.032 -12.393 -24.496 1.00 0.00 H +ATOM 2696 N PRO C1120 5.485 -11.219 -23.492 1.00 26.66 N +ATOM 2697 CA PRO C1120 6.557 -10.880 -22.527 1.00 25.76 C +ATOM 2698 C PRO C1120 6.405 -9.527 -21.804 1.00 24.82 C +ATOM 2699 O PRO C1120 6.350 -8.487 -22.462 1.00 27.04 O +ATOM 2700 CB PRO C1120 7.836 -10.931 -23.378 1.00 27.97 C +ATOM 2701 CG PRO C1120 7.536 -11.984 -24.427 1.00 28.34 C +ATOM 2702 CD PRO C1120 6.058 -11.762 -24.727 1.00 27.73 C +ATOM 2703 HA PRO C1120 6.586 -11.689 -21.795 1.00 0.00 H +ATOM 2704 HB3 PRO C1120 8.723 -11.171 -22.791 1.00 0.00 H +ATOM 2705 HB2 PRO C1120 8.017 -9.975 -23.872 1.00 0.00 H +ATOM 2706 HG3 PRO C1120 7.675 -12.974 -23.990 1.00 0.00 H +ATOM 2707 HG2 PRO C1120 8.175 -11.912 -25.308 1.00 0.00 H +ATOM 2708 HD2 PRO C1120 5.933 -11.032 -25.527 1.00 0.00 H +ATOM 2709 HD3 PRO C1120 5.603 -12.703 -25.038 1.00 0.00 H +ATOM 2710 N GLY C1121 6.308 -9.587 -20.466 1.00 24.62 N +ATOM 2711 CA GLY C1121 6.133 -8.424 -19.596 1.00 23.66 C +ATOM 2712 C GLY C1121 4.655 -8.067 -19.359 1.00 21.74 C +ATOM 2713 O GLY C1121 4.394 -7.014 -18.779 1.00 21.71 O +ATOM 2714 H GLY C1121 6.365 -10.489 -20.008 1.00 0.00 H +ATOM 2715 HA3 GLY C1121 6.654 -7.557 -20.005 1.00 0.00 H +ATOM 2716 HA2 GLY C1121 6.595 -8.642 -18.633 1.00 0.00 H +ATOM 2717 N HIS C1122 3.703 -8.906 -19.803 1.00 19.88 N +ATOM 2718 CA HIS C1122 2.257 -8.699 -19.681 1.00 18.23 C +ATOM 2719 C HIS C1122 1.602 -9.931 -19.041 1.00 18.36 C +ATOM 2720 O HIS C1122 2.174 -11.023 -19.060 1.00 19.78 O +ATOM 2721 CB HIS C1122 1.635 -8.406 -21.068 1.00 18.20 C +ATOM 2722 CG HIS C1122 2.246 -7.234 -21.798 1.00 18.94 C +ATOM 2723 CD2 HIS C1122 1.817 -5.937 -21.965 1.00 18.90 C +ATOM 2724 ND1 HIS C1122 3.454 -7.311 -22.471 1.00 21.10 N +ATOM 2725 CE1 HIS C1122 3.717 -6.097 -22.955 1.00 19.24 C +ATOM 2726 NE2 HIS C1122 2.764 -5.212 -22.689 1.00 19.42 N +ATOM 2727 H HIS C1122 3.976 -9.755 -20.281 1.00 0.00 H +ATOM 2728 HA HIS C1122 2.057 -7.847 -19.028 1.00 0.00 H +ATOM 2729 HB3 HIS C1122 0.569 -8.204 -20.965 1.00 0.00 H +ATOM 2730 HB2 HIS C1122 1.694 -9.282 -21.712 1.00 0.00 H +ATOM 2731 HD2 HIS C1122 0.917 -5.464 -21.602 1.00 0.00 H +ATOM 2732 HD1 HIS C1122 4.052 -8.123 -22.544 1.00 0.00 H +ATOM 2733 HE1 HIS C1122 4.613 -5.859 -23.509 1.00 0.00 H +ATOM 2734 N HIS C1123 0.395 -9.720 -18.498 1.00 15.88 N +ATOM 2735 CA HIS C1123 -0.424 -10.718 -17.809 1.00 15.32 C +ATOM 2736 C HIS C1123 -1.719 -11.055 -18.575 1.00 15.55 C +ATOM 2737 O HIS C1123 -2.414 -11.981 -18.162 1.00 14.61 O +ATOM 2738 CB HIS C1123 -0.744 -10.210 -16.388 1.00 15.15 C +ATOM 2739 CG HIS C1123 0.444 -9.775 -15.569 1.00 16.07 C +ATOM 2740 CD2 HIS C1123 1.302 -10.554 -14.825 1.00 17.12 C +ATOM 2741 ND1 HIS C1123 0.834 -8.434 -15.449 1.00 16.91 N +ATOM 2742 CE1 HIS C1123 1.889 -8.456 -14.644 1.00 18.44 C +ATOM 2743 NE2 HIS C1123 2.208 -9.687 -14.246 1.00 17.87 N +ATOM 2744 H HIS C1123 0.006 -8.785 -18.528 1.00 0.00 H +ATOM 2745 HA HIS C1123 0.131 -11.651 -17.711 1.00 0.00 H +ATOM 2746 HB3 HIS C1123 -1.280 -10.974 -15.824 1.00 0.00 H +ATOM 2747 HB2 HIS C1123 -1.410 -9.355 -16.453 1.00 0.00 H +ATOM 2748 HD2 HIS C1123 1.337 -11.619 -14.659 1.00 0.00 H +ATOM 2749 HE1 HIS C1123 2.432 -7.572 -14.344 1.00 0.00 H +ATOM 2750 HE2 HIS C1123 2.968 -9.955 -13.628 1.00 0.00 H +ATOM 2751 N SER C1124 -2.019 -10.337 -19.671 1.00 14.48 N +ATOM 2752 CA SER C1124 -3.171 -10.574 -20.547 1.00 14.00 C +ATOM 2753 C SER C1124 -3.000 -9.831 -21.887 1.00 13.80 C +ATOM 2754 O SER C1124 -2.012 -9.119 -22.080 1.00 13.98 O +ATOM 2755 CB SER C1124 -4.493 -10.211 -19.818 1.00 14.85 C +ATOM 2756 OG SER C1124 -4.637 -8.820 -19.638 1.00 14.77 O +ATOM 2757 H SER C1124 -1.399 -9.596 -19.965 1.00 0.00 H +ATOM 2758 HA SER C1124 -3.187 -11.640 -20.782 1.00 0.00 H +ATOM 2759 HB3 SER C1124 -4.572 -10.701 -18.848 1.00 0.00 H +ATOM 2760 HB2 SER C1124 -5.356 -10.549 -20.389 1.00 0.00 H +ATOM 2761 HG SER C1124 -4.112 -8.566 -18.871 1.00 0.00 H +ATOM 2762 N VAL C1125 -3.993 -10.001 -22.774 1.00 14.02 N +ATOM 2763 CA VAL C1125 -4.185 -9.223 -23.999 1.00 14.37 C +ATOM 2764 C VAL C1125 -5.583 -8.576 -23.951 1.00 15.03 C +ATOM 2765 O VAL C1125 -6.530 -9.219 -23.502 1.00 14.46 O +ATOM 2766 CB VAL C1125 -4.077 -10.121 -25.273 1.00 15.38 C +ATOM 2767 CG1 VAL C1125 -4.623 -9.500 -26.580 1.00 15.82 C +ATOM 2768 CG2 VAL C1125 -2.625 -10.566 -25.512 1.00 15.26 C +ATOM 2769 H VAL C1125 -4.749 -10.634 -22.547 1.00 0.00 H +ATOM 2770 HA VAL C1125 -3.439 -8.431 -24.055 1.00 0.00 H +ATOM 2771 HB VAL C1125 -4.652 -11.030 -25.089 1.00 0.00 H +ATOM 2772 HG11 VAL C1125 -4.372 -10.115 -27.444 1.00 0.00 H +ATOM 2773 HG12 VAL C1125 -5.710 -9.410 -26.571 1.00 0.00 H +ATOM 2774 HG13 VAL C1125 -4.203 -8.511 -26.759 1.00 0.00 H +ATOM 2775 HG21 VAL C1125 -2.562 -11.288 -26.326 1.00 0.00 H +ATOM 2776 HG22 VAL C1125 -2.001 -9.718 -25.787 1.00 0.00 H +ATOM 2777 HG23 VAL C1125 -2.190 -11.031 -24.629 1.00 0.00 H +ATOM 2778 N THR C1126 -5.678 -7.331 -24.444 1.00 13.61 N +ATOM 2779 CA THR C1126 -6.927 -6.611 -24.687 1.00 13.63 C +ATOM 2780 C THR C1126 -7.149 -6.535 -26.205 1.00 15.16 C +ATOM 2781 O THR C1126 -6.286 -6.021 -26.912 1.00 15.52 O +ATOM 2782 CB THR C1126 -6.853 -5.145 -24.174 1.00 14.80 C +ATOM 2783 CG2 THR C1126 -8.063 -4.252 -24.525 1.00 15.58 C +ATOM 2784 OG1 THR C1126 -6.751 -5.152 -22.770 1.00 14.87 O +ATOM 2785 H THR C1126 -4.841 -6.878 -24.793 1.00 0.00 H +ATOM 2786 HA THR C1126 -7.770 -7.116 -24.212 1.00 0.00 H +ATOM 2787 HB THR C1126 -5.947 -4.667 -24.546 1.00 0.00 H +ATOM 2788 HG21 THR C1126 -7.999 -3.287 -24.022 1.00 0.00 H +ATOM 2789 HG22 THR C1126 -8.124 -4.043 -25.593 1.00 0.00 H +ATOM 2790 HG23 THR C1126 -9.000 -4.721 -24.223 1.00 0.00 H +ATOM 2791 HG1 THR C1126 -5.980 -5.673 -22.512 1.00 0.00 H +ATOM 2792 N GLY C1127 -8.322 -6.994 -26.661 1.00 15.22 N +ATOM 2793 CA GLY C1127 -8.792 -6.822 -28.028 1.00 16.26 C +ATOM 2794 C GLY C1127 -9.685 -5.579 -28.041 1.00 18.13 C +ATOM 2795 O GLY C1127 -10.851 -5.655 -27.653 1.00 16.71 O +ATOM 2796 H GLY C1127 -8.991 -7.375 -26.001 1.00 0.00 H +ATOM 2797 HA3 GLY C1127 -9.379 -7.693 -28.317 1.00 0.00 H +ATOM 2798 HA2 GLY C1127 -7.970 -6.734 -28.742 1.00 0.00 H +ATOM 2799 N ARG C1128 -9.131 -4.450 -28.510 1.00 18.97 N +ATOM 2800 CA AARG C1128 -9.835 -3.186 -28.713 0.70 22.39 C +ATOM 2801 CA BARG C1128 -9.713 -3.183 -28.732 0.30 21.41 C +ATOM 2802 C ARG C1128 -10.399 -3.151 -30.154 1.00 23.22 C +ATOM 2803 O ARG C1128 -9.599 -3.229 -31.090 1.00 28.53 O +ATOM 2804 CB AARG C1128 -8.829 -2.037 -28.478 0.70 23.39 C +ATOM 2805 CB BARG C1128 -8.699 -2.040 -28.684 0.30 20.63 C +ATOM 2806 CG AARG C1128 -9.418 -0.638 -28.743 0.70 26.70 C +ATOM 2807 CG BARG C1128 -9.243 -0.650 -28.986 0.30 20.90 C +ATOM 2808 CD AARG C1128 -8.424 0.499 -28.480 0.70 26.58 C +ATOM 2809 CD BARG C1128 -8.154 0.375 -28.736 0.30 19.81 C +ATOM 2810 NE AARG C1128 -8.871 1.744 -29.122 0.70 23.66 N +ATOM 2811 NE BARG C1128 -7.842 0.363 -27.330 0.30 18.88 N +ATOM 2812 CZ AARG C1128 -8.555 2.999 -28.762 0.70 25.46 C +ATOM 2813 CZ BARG C1128 -8.251 1.269 -26.454 0.30 17.34 C +ATOM 2814 NH1AARG C1128 -7.801 3.251 -27.682 0.70 25.25 N +ATOM 2815 NH1BARG C1128 -8.942 2.343 -26.834 0.30 17.08 N +ATOM 2816 NH2AARG C1128 -9.002 4.020 -29.503 0.70 23.60 N1+ +ATOM 2817 NH2BARG C1128 -7.941 1.098 -25.196 0.30 15.45 N1+ +ATOM 2818 H ARG C1128 -8.166 -4.468 -28.818 1.00 0.00 H +ATOM 2819 HA AARG C1128 -10.605 -3.103 -27.948 0.70 0.00 H +ATOM 2820 HA BARG C1128 -10.435 -3.060 -27.924 0.30 0.00 H +ATOM 2821 HB3AARG C1128 -7.961 -2.172 -29.125 0.70 0.00 H +ATOM 2822 HB3BARG C1128 -7.877 -2.260 -29.365 0.30 0.00 H +ATOM 2823 HB2AARG C1128 -8.450 -2.084 -27.456 0.70 0.00 H +ATOM 2824 HB2BARG C1128 -8.213 -2.032 -27.709 0.30 0.00 H +ATOM 2825 HG3AARG C1128 -10.253 -0.521 -28.053 0.70 0.00 H +ATOM 2826 HG3BARG C1128 -10.093 -0.443 -28.335 0.30 0.00 H +ATOM 2827 HG2AARG C1128 -9.858 -0.543 -29.732 0.70 0.00 H +ATOM 2828 HG2BARG C1128 -9.555 -0.601 -30.029 0.30 0.00 H +ATOM 2829 HD3AARG C1128 -7.386 0.240 -28.687 0.70 0.00 H +ATOM 2830 HD3BARG C1128 -8.514 1.364 -29.019 0.30 0.00 H +ATOM 2831 HD2AARG C1128 -8.482 0.707 -27.411 0.70 0.00 H +ATOM 2832 HD2BARG C1128 -7.265 0.107 -29.307 0.30 0.00 H +ATOM 2833 HE AARG C1128 -9.381 1.616 -29.986 0.70 0.00 H +ATOM 2834 HE BARG C1128 -7.266 -0.409 -27.026 0.30 0.00 H +ATOM 2835 HH12AARG C1128 -7.572 4.200 -27.421 0.70 0.00 H +ATOM 2836 HH12BARG C1128 -9.242 3.019 -26.147 0.30 0.00 H +ATOM 2837 HH11AARG C1128 -7.474 2.489 -27.105 0.70 0.00 H +ATOM 2838 HH11BARG C1128 -9.165 2.481 -27.809 0.30 0.00 H +ATOM 2839 HH22AARG C1128 -8.776 4.972 -29.254 0.70 0.00 H +ATOM 2840 HH22BARG C1128 -8.239 1.773 -24.506 0.30 0.00 H +ATOM 2841 HH21AARG C1128 -9.568 3.847 -30.322 0.70 0.00 H +ATOM 2842 HH21BARG C1128 -7.403 0.291 -24.914 0.30 0.00 H +ATOM 2843 N PRO C1129 -11.738 -3.022 -30.324 1.00 29.86 N +ATOM 2844 CA PRO C1129 -12.364 -2.946 -31.659 1.00 34.09 C +ATOM 2845 C PRO C1129 -12.011 -1.645 -32.411 1.00 35.18 C +ATOM 2846 O PRO C1129 -12.175 -0.559 -31.854 1.00 28.73 O +ATOM 2847 CB PRO C1129 -13.865 -3.074 -31.363 1.00 36.42 C +ATOM 2848 CG PRO C1129 -14.036 -2.533 -29.955 1.00 33.39 C +ATOM 2849 CD PRO C1129 -12.741 -2.926 -29.260 1.00 33.13 C +ATOM 2850 HA PRO C1129 -12.058 -3.803 -32.257 1.00 0.00 H +ATOM 2851 HB3 PRO C1129 -14.144 -4.128 -31.382 1.00 0.00 H +ATOM 2852 HB2 PRO C1129 -14.498 -2.560 -32.087 1.00 0.00 H +ATOM 2853 HG3 PRO C1129 -14.915 -2.928 -29.452 1.00 0.00 H +ATOM 2854 HG2 PRO C1129 -14.122 -1.446 -29.991 1.00 0.00 H +ATOM 2855 HD2 PRO C1129 -12.492 -2.188 -28.497 1.00 0.00 H +ATOM 2856 HD3 PRO C1129 -12.845 -3.902 -28.786 1.00 0.00 H +ATOM 2857 N SER C1130 -11.496 -1.794 -33.644 1.00 38.20 N +ATOM 2858 CA SER C1130 -11.019 -0.694 -34.492 1.00 38.34 C +ATOM 2859 C SER C1130 -11.995 -0.293 -35.614 1.00 40.40 C +ATOM 2860 O SER C1130 -11.799 0.778 -36.189 1.00 38.82 O +ATOM 2861 CB SER C1130 -9.616 -1.052 -35.040 1.00 40.76 C +ATOM 2862 OG SER C1130 -9.651 -1.941 -36.140 1.00 38.28 O +ATOM 2863 H SER C1130 -11.352 -2.728 -34.003 1.00 0.00 H +ATOM 2864 HA SER C1130 -10.899 0.198 -33.878 1.00 0.00 H +ATOM 2865 HB3 SER C1130 -8.989 -1.484 -34.260 1.00 0.00 H +ATOM 2866 HB2 SER C1130 -9.110 -0.145 -35.372 1.00 0.00 H +ATOM 2867 HG SER C1130 -9.888 -2.815 -35.822 1.00 0.00 H +ATOM 2868 N VAL C1131 -12.999 -1.135 -35.918 1.00 36.68 N +ATOM 2869 CA VAL C1131 -13.940 -0.919 -37.022 1.00 38.94 C +ATOM 2870 C VAL C1131 -15.361 -0.641 -36.502 1.00 39.45 C +ATOM 2871 O VAL C1131 -15.947 0.361 -36.912 1.00 36.86 O +ATOM 2872 CB VAL C1131 -13.946 -2.118 -38.016 1.00 39.28 C +ATOM 2873 CG1 VAL C1131 -15.098 -2.112 -39.045 1.00 39.37 C +ATOM 2874 CG2 VAL C1131 -12.605 -2.189 -38.768 1.00 40.05 C +ATOM 2875 H VAL C1131 -13.105 -1.991 -35.394 1.00 0.00 H +ATOM 2876 HA VAL C1131 -13.647 -0.037 -37.595 1.00 0.00 H +ATOM 2877 HB VAL C1131 -14.038 -3.041 -37.441 1.00 0.00 H +ATOM 2878 HG11 VAL C1131 -14.982 -2.919 -39.768 1.00 0.00 H +ATOM 2879 HG12 VAL C1131 -16.071 -2.252 -38.574 1.00 0.00 H +ATOM 2880 HG13 VAL C1131 -15.126 -1.175 -39.601 1.00 0.00 H +ATOM 2881 HG21 VAL C1131 -12.588 -3.022 -39.471 1.00 0.00 H +ATOM 2882 HG22 VAL C1131 -12.422 -1.277 -39.338 1.00 0.00 H +ATOM 2883 HG23 VAL C1131 -11.766 -2.323 -38.086 1.00 0.00 H +ATOM 2884 N ASN C1132 -15.885 -1.504 -35.612 1.00 37.60 N +ATOM 2885 CA ASN C1132 -17.192 -1.306 -34.982 1.00 35.16 C +ATOM 2886 C ASN C1132 -17.030 -0.369 -33.773 1.00 32.84 C +ATOM 2887 O ASN C1132 -16.434 -0.764 -32.771 1.00 24.47 O +ATOM 2888 CB ASN C1132 -17.808 -2.672 -34.587 1.00 35.41 C +ATOM 2889 CG ASN C1132 -19.289 -2.610 -34.176 1.00 36.82 C +ATOM 2890 ND2 ASN C1132 -19.861 -3.756 -33.806 1.00 34.85 N +ATOM 2891 OD1 ASN C1132 -19.918 -1.554 -34.186 1.00 34.73 O +ATOM 2892 H ASN C1132 -15.351 -2.302 -35.303 1.00 0.00 H +ATOM 2893 HA ASN C1132 -17.873 -0.824 -35.687 1.00 0.00 H +ATOM 2894 HB3 ASN C1132 -17.225 -3.144 -33.795 1.00 0.00 H +ATOM 2895 HB2 ASN C1132 -17.753 -3.342 -35.445 1.00 0.00 H +ATOM 2896 HD22 ASN C1132 -20.830 -3.755 -33.512 1.00 0.00 H +ATOM 2897 HD21 ASN C1132 -19.331 -4.618 -33.789 1.00 0.00 H +ATOM 2898 N GLY C1133 -17.581 0.848 -33.900 1.00 30.52 N +ATOM 2899 CA GLY C1133 -17.536 1.886 -32.871 1.00 31.15 C +ATOM 2900 C GLY C1133 -18.518 1.630 -31.714 1.00 25.61 C +ATOM 2901 O GLY C1133 -18.373 2.261 -30.668 1.00 30.57 O +ATOM 2902 H GLY C1133 -18.030 1.098 -34.773 1.00 0.00 H +ATOM 2903 HA3 GLY C1133 -17.788 2.838 -33.338 1.00 0.00 H +ATOM 2904 HA2 GLY C1133 -16.522 1.984 -32.478 1.00 0.00 H +ATOM 2905 N LEU C1134 -19.493 0.719 -31.888 1.00 23.76 N +ATOM 2906 CA LEU C1134 -20.470 0.327 -30.868 1.00 21.31 C +ATOM 2907 C LEU C1134 -20.058 -0.943 -30.099 1.00 18.30 C +ATOM 2908 O LEU C1134 -20.710 -1.262 -29.104 1.00 19.27 O +ATOM 2909 CB LEU C1134 -21.849 0.133 -31.536 1.00 23.26 C +ATOM 2910 CG LEU C1134 -22.472 1.427 -32.107 1.00 24.14 C +ATOM 2911 CD1 LEU C1134 -23.769 1.112 -32.878 1.00 27.32 C +ATOM 2912 CD2 LEU C1134 -22.688 2.507 -31.026 1.00 25.44 C +ATOM 2913 H LEU C1134 -19.564 0.238 -32.774 1.00 0.00 H +ATOM 2914 HA LEU C1134 -20.553 1.114 -30.117 1.00 0.00 H +ATOM 2915 HB3 LEU C1134 -22.553 -0.296 -30.820 1.00 0.00 H +ATOM 2916 HB2 LEU C1134 -21.750 -0.602 -32.334 1.00 0.00 H +ATOM 2917 HG LEU C1134 -21.773 1.834 -32.837 1.00 0.00 H +ATOM 2918 HD11 LEU C1134 -23.767 1.594 -33.856 1.00 0.00 H +ATOM 2919 HD12 LEU C1134 -23.892 0.042 -33.050 1.00 0.00 H +ATOM 2920 HD13 LEU C1134 -24.662 1.449 -32.351 1.00 0.00 H +ATOM 2921 HD21 LEU C1134 -23.630 3.041 -31.154 1.00 0.00 H +ATOM 2922 HD22 LEU C1134 -22.694 2.084 -30.022 1.00 0.00 H +ATOM 2923 HD23 LEU C1134 -21.892 3.250 -31.062 1.00 0.00 H +ATOM 2924 N ALA C1135 -18.993 -1.635 -30.541 1.00 15.94 N +ATOM 2925 CA ALA C1135 -18.418 -2.774 -29.831 1.00 17.04 C +ATOM 2926 C ALA C1135 -17.602 -2.328 -28.611 1.00 16.14 C +ATOM 2927 O ALA C1135 -16.880 -1.333 -28.689 1.00 16.04 O +ATOM 2928 CB ALA C1135 -17.565 -3.606 -30.797 1.00 17.91 C +ATOM 2929 H ALA C1135 -18.483 -1.305 -31.348 1.00 0.00 H +ATOM 2930 HA ALA C1135 -19.230 -3.405 -29.476 1.00 0.00 H +ATOM 2931 HB1 ALA C1135 -17.062 -4.425 -30.282 1.00 0.00 H +ATOM 2932 HB2 ALA C1135 -18.186 -4.047 -31.575 1.00 0.00 H +ATOM 2933 HB3 ALA C1135 -16.801 -2.999 -31.282 1.00 0.00 H +ATOM 2934 N LEU C1136 -17.715 -3.105 -27.524 1.00 14.83 N +ATOM 2935 CA LEU C1136 -16.914 -2.956 -26.310 1.00 15.11 C +ATOM 2936 C LEU C1136 -15.694 -3.895 -26.367 1.00 14.50 C +ATOM 2937 O LEU C1136 -15.616 -4.759 -27.245 1.00 14.69 O +ATOM 2938 CB LEU C1136 -17.797 -3.251 -25.077 1.00 15.26 C +ATOM 2939 CG LEU C1136 -19.041 -2.350 -24.906 1.00 17.21 C +ATOM 2940 CD1 LEU C1136 -19.879 -2.799 -23.689 1.00 17.41 C +ATOM 2941 CD2 LEU C1136 -18.680 -0.852 -24.829 1.00 17.83 C +ATOM 2942 H LEU C1136 -18.336 -3.902 -27.540 1.00 0.00 H +ATOM 2943 HA LEU C1136 -16.534 -1.936 -26.237 1.00 0.00 H +ATOM 2944 HB3 LEU C1136 -17.192 -3.129 -24.185 1.00 0.00 H +ATOM 2945 HB2 LEU C1136 -18.095 -4.298 -25.083 1.00 0.00 H +ATOM 2946 HG LEU C1136 -19.674 -2.488 -25.783 1.00 0.00 H +ATOM 2947 HD11 LEU C1136 -20.942 -2.812 -23.929 1.00 0.00 H +ATOM 2948 HD12 LEU C1136 -19.615 -3.804 -23.359 1.00 0.00 H +ATOM 2949 HD13 LEU C1136 -19.748 -2.141 -22.830 1.00 0.00 H +ATOM 2950 HD21 LEU C1136 -19.278 -0.321 -24.088 1.00 0.00 H +ATOM 2951 HD22 LEU C1136 -17.633 -0.697 -24.566 1.00 0.00 H +ATOM 2952 HD23 LEU C1136 -18.853 -0.365 -25.790 1.00 0.00 H +ATOM 2953 N ALA C1137 -14.747 -3.695 -25.435 1.00 14.21 N +ATOM 2954 CA ALA C1137 -13.483 -4.432 -25.384 1.00 13.93 C +ATOM 2955 C ALA C1137 -13.654 -5.906 -24.983 1.00 14.10 C +ATOM 2956 O ALA C1137 -14.542 -6.245 -24.200 1.00 13.78 O +ATOM 2957 CB ALA C1137 -12.525 -3.724 -24.419 1.00 14.87 C +ATOM 2958 H ALA C1137 -14.891 -3.004 -24.712 1.00 0.00 H +ATOM 2959 HA ALA C1137 -13.042 -4.391 -26.382 1.00 0.00 H +ATOM 2960 HB1 ALA C1137 -11.517 -4.136 -24.490 1.00 0.00 H +ATOM 2961 HB2 ALA C1137 -12.465 -2.659 -24.637 1.00 0.00 H +ATOM 2962 HB3 ALA C1137 -12.848 -3.831 -23.386 1.00 0.00 H +ATOM 2963 N GLU C1138 -12.763 -6.739 -25.532 1.00 13.59 N +ATOM 2964 CA GLU C1138 -12.624 -8.164 -25.241 1.00 14.16 C +ATOM 2965 C GLU C1138 -11.244 -8.387 -24.605 1.00 14.56 C +ATOM 2966 O GLU C1138 -10.345 -7.573 -24.812 1.00 14.37 O +ATOM 2967 CB GLU C1138 -12.776 -8.949 -26.560 1.00 15.53 C +ATOM 2968 CG GLU C1138 -14.175 -8.787 -27.194 1.00 15.95 C +ATOM 2969 CD GLU C1138 -14.297 -9.391 -28.593 1.00 18.74 C +ATOM 2970 OE1 GLU C1138 -13.515 -10.310 -28.917 1.00 17.57 O +ATOM 2971 OE2 GLU C1138 -15.188 -8.915 -29.331 1.00 19.61 O1- +ATOM 2972 H GLU C1138 -12.065 -6.362 -26.160 1.00 0.00 H +ATOM 2973 HA GLU C1138 -13.384 -8.491 -24.531 1.00 0.00 H +ATOM 2974 HB3 GLU C1138 -12.589 -10.008 -26.374 1.00 0.00 H +ATOM 2975 HB2 GLU C1138 -12.010 -8.626 -27.268 1.00 0.00 H +ATOM 2976 HG3 GLU C1138 -14.438 -7.732 -27.275 1.00 0.00 H +ATOM 2977 HG2 GLU C1138 -14.929 -9.244 -26.551 1.00 0.00 H +ATOM 2978 N TYR C1139 -11.102 -9.460 -23.813 1.00 14.08 N +ATOM 2979 CA TYR C1139 -9.880 -9.749 -23.054 1.00 13.69 C +ATOM 2980 C TYR C1139 -9.556 -11.241 -23.109 1.00 13.99 C +ATOM 2981 O TYR C1139 -10.469 -12.055 -23.226 1.00 14.05 O +ATOM 2982 CB TYR C1139 -10.032 -9.288 -21.590 1.00 13.97 C +ATOM 2983 CG TYR C1139 -10.327 -7.811 -21.423 1.00 14.16 C +ATOM 2984 CD1 TYR C1139 -9.276 -6.872 -21.367 1.00 13.85 C +ATOM 2985 CD2 TYR C1139 -11.663 -7.370 -21.349 1.00 14.36 C +ATOM 2986 CE1 TYR C1139 -9.564 -5.498 -21.241 1.00 13.82 C +ATOM 2987 CE2 TYR C1139 -11.943 -6.000 -21.225 1.00 15.00 C +ATOM 2988 CZ TYR C1139 -10.900 -5.061 -21.180 1.00 14.82 C +ATOM 2989 OH TYR C1139 -11.189 -3.732 -21.080 1.00 16.96 O +ATOM 2990 H TYR C1139 -11.872 -10.106 -23.690 1.00 0.00 H +ATOM 2991 HA TYR C1139 -9.040 -9.220 -23.502 1.00 0.00 H +ATOM 2992 HB3 TYR C1139 -9.119 -9.516 -21.038 1.00 0.00 H +ATOM 2993 HB2 TYR C1139 -10.825 -9.855 -21.099 1.00 0.00 H +ATOM 2994 HD1 TYR C1139 -8.249 -7.202 -21.424 1.00 0.00 H +ATOM 2995 HD2 TYR C1139 -12.477 -8.079 -21.397 1.00 0.00 H +ATOM 2996 HE1 TYR C1139 -8.762 -4.777 -21.190 1.00 0.00 H +ATOM 2997 HE2 TYR C1139 -12.962 -5.672 -21.162 1.00 0.00 H +ATOM 2998 HH TYR C1139 -12.142 -3.567 -21.059 1.00 0.00 H +ATOM 2999 N VAL C1140 -8.257 -11.566 -23.007 1.00 13.08 N +ATOM 3000 CA VAL C1140 -7.756 -12.936 -23.040 1.00 13.73 C +ATOM 3001 C VAL C1140 -6.670 -13.105 -21.969 1.00 13.05 C +ATOM 3002 O VAL C1140 -5.639 -12.436 -22.042 1.00 13.16 O +ATOM 3003 CB VAL C1140 -7.132 -13.306 -24.417 1.00 15.16 C +ATOM 3004 CG1 VAL C1140 -6.691 -14.781 -24.497 1.00 15.44 C +ATOM 3005 CG2 VAL C1140 -8.089 -13.002 -25.574 1.00 16.32 C +ATOM 3006 H VAL C1140 -7.560 -10.836 -22.935 1.00 0.00 H +ATOM 3007 HA VAL C1140 -8.565 -13.634 -22.827 1.00 0.00 H +ATOM 3008 HB VAL C1140 -6.241 -12.699 -24.584 1.00 0.00 H +ATOM 3009 HG11 VAL C1140 -6.292 -15.022 -25.483 1.00 0.00 H +ATOM 3010 HG12 VAL C1140 -5.909 -15.017 -23.775 1.00 0.00 H +ATOM 3011 HG13 VAL C1140 -7.532 -15.449 -24.308 1.00 0.00 H +ATOM 3012 HG21 VAL C1140 -7.706 -13.401 -26.508 1.00 0.00 H +ATOM 3013 HG22 VAL C1140 -9.066 -13.446 -25.391 1.00 0.00 H +ATOM 3014 HG23 VAL C1140 -8.228 -11.930 -25.714 1.00 0.00 H +ATOM 3015 N ILE C1141 -6.912 -14.026 -21.024 1.00 13.02 N +ATOM 3016 CA ILE C1141 -5.927 -14.481 -20.042 1.00 13.71 C +ATOM 3017 C ILE C1141 -5.362 -15.846 -20.475 1.00 14.46 C +ATOM 3018 O ILE C1141 -6.006 -16.583 -21.222 1.00 14.94 O +ATOM 3019 CB ILE C1141 -6.545 -14.619 -18.619 1.00 13.85 C +ATOM 3020 CG1 ILE C1141 -7.655 -15.693 -18.524 1.00 14.48 C +ATOM 3021 CG2 ILE C1141 -7.008 -13.240 -18.104 1.00 14.73 C +ATOM 3022 CD1 ILE C1141 -8.350 -15.778 -17.163 1.00 14.34 C +ATOM 3023 H ILE C1141 -7.781 -14.543 -21.049 1.00 0.00 H +ATOM 3024 HA ILE C1141 -5.095 -13.775 -19.987 1.00 0.00 H +ATOM 3025 HB ILE C1141 -5.744 -14.934 -17.947 1.00 0.00 H +ATOM 3026 HG13 ILE C1141 -7.258 -16.682 -18.753 1.00 0.00 H +ATOM 3027 HG12 ILE C1141 -8.401 -15.487 -19.288 1.00 0.00 H +ATOM 3028 HG21 ILE C1141 -7.281 -13.273 -17.049 1.00 0.00 H +ATOM 3029 HG22 ILE C1141 -6.216 -12.497 -18.199 1.00 0.00 H +ATOM 3030 HG23 ILE C1141 -7.874 -12.875 -18.657 1.00 0.00 H +ATOM 3031 HD11 ILE C1141 -8.901 -16.713 -17.064 1.00 0.00 H +ATOM 3032 HD12 ILE C1141 -7.631 -15.730 -16.349 1.00 0.00 H +ATOM 3033 HD13 ILE C1141 -9.055 -14.957 -17.037 1.00 0.00 H +ATOM 3034 N TYR C1142 -4.149 -16.138 -19.990 1.00 16.31 N +ATOM 3035 CA TYR C1142 -3.349 -17.312 -20.344 1.00 17.77 C +ATOM 3036 C TYR C1142 -3.034 -18.177 -19.107 1.00 20.33 C +ATOM 3037 O TYR C1142 -2.251 -19.120 -19.209 1.00 22.49 O +ATOM 3038 CB TYR C1142 -2.086 -16.826 -21.081 1.00 18.57 C +ATOM 3039 CG TYR C1142 -2.403 -16.015 -22.328 1.00 18.39 C +ATOM 3040 CD1 TYR C1142 -2.513 -14.610 -22.245 1.00 20.63 C +ATOM 3041 CD2 TYR C1142 -2.657 -16.661 -23.557 1.00 19.48 C +ATOM 3042 CE1 TYR C1142 -2.878 -13.859 -23.376 1.00 21.25 C +ATOM 3043 CE2 TYR C1142 -3.015 -15.909 -24.693 1.00 20.35 C +ATOM 3044 CZ TYR C1142 -3.131 -14.508 -24.599 1.00 20.90 C +ATOM 3045 OH TYR C1142 -3.500 -13.771 -25.685 1.00 19.63 O +ATOM 3046 H TYR C1142 -3.690 -15.479 -19.374 1.00 0.00 H +ATOM 3047 HA TYR C1142 -3.906 -17.951 -21.029 1.00 0.00 H +ATOM 3048 HB3 TYR C1142 -1.465 -17.673 -21.361 1.00 0.00 H +ATOM 3049 HB2 TYR C1142 -1.472 -16.222 -20.413 1.00 0.00 H +ATOM 3050 HD1 TYR C1142 -2.341 -14.106 -21.305 1.00 0.00 H +ATOM 3051 HD2 TYR C1142 -2.596 -17.736 -23.627 1.00 0.00 H +ATOM 3052 HE1 TYR C1142 -2.976 -12.788 -23.297 1.00 0.00 H +ATOM 3053 HE2 TYR C1142 -3.214 -16.413 -25.627 1.00 0.00 H +ATOM 3054 HH TYR C1142 -3.655 -14.296 -26.479 1.00 0.00 H +ATOM 3055 N ARG C1143 -3.684 -17.857 -17.978 1.00 19.21 N +ATOM 3056 CA ARG C1143 -3.725 -18.627 -16.743 1.00 21.80 C +ATOM 3057 C ARG C1143 -5.198 -18.748 -16.341 1.00 19.73 C +ATOM 3058 O ARG C1143 -5.905 -17.740 -16.333 1.00 19.82 O +ATOM 3059 CB ARG C1143 -2.935 -17.885 -15.638 1.00 24.97 C +ATOM 3060 CG ARG C1143 -1.412 -17.798 -15.858 1.00 27.64 C +ATOM 3061 CD ARG C1143 -0.658 -19.128 -15.677 1.00 31.42 C +ATOM 3062 NE ARG C1143 -0.697 -19.607 -14.288 1.00 32.88 N +ATOM 3063 CZ ARG C1143 0.113 -19.227 -13.286 1.00 35.11 C +ATOM 3064 NH1 ARG C1143 1.103 -18.344 -13.465 1.00 34.97 N +ATOM 3065 NH2 ARG C1143 -0.077 -19.750 -12.070 1.00 35.63 N1+ +ATOM 3066 H ARG C1143 -4.313 -17.066 -18.000 1.00 0.00 H +ATOM 3067 HA ARG C1143 -3.322 -19.629 -16.900 1.00 0.00 H +ATOM 3068 HB3 ARG C1143 -3.124 -18.352 -14.672 1.00 0.00 H +ATOM 3069 HB2 ARG C1143 -3.326 -16.871 -15.547 1.00 0.00 H +ATOM 3070 HG3 ARG C1143 -1.054 -17.127 -15.077 1.00 0.00 H +ATOM 3071 HG2 ARG C1143 -1.144 -17.314 -16.797 1.00 0.00 H +ATOM 3072 HD3 ARG C1143 0.338 -19.125 -16.119 1.00 0.00 H +ATOM 3073 HD2 ARG C1143 -1.209 -19.897 -16.215 1.00 0.00 H +ATOM 3074 HE ARG C1143 -1.468 -20.227 -14.059 1.00 0.00 H +ATOM 3075 HH12 ARG C1143 1.705 -18.107 -12.685 1.00 0.00 H +ATOM 3076 HH11 ARG C1143 1.283 -17.935 -14.375 1.00 0.00 H +ATOM 3077 HH22 ARG C1143 0.495 -19.462 -11.286 1.00 0.00 H +ATOM 3078 HH21 ARG C1143 -0.806 -20.447 -11.927 1.00 0.00 H +ATOM 3079 N GLY C1144 -5.624 -19.965 -15.968 1.00 19.08 N +ATOM 3080 CA GLY C1144 -6.966 -20.229 -15.447 1.00 18.36 C +ATOM 3081 C GLY C1144 -7.151 -19.668 -14.027 1.00 17.99 C +ATOM 3082 O GLY C1144 -8.273 -19.363 -13.628 1.00 17.17 O +ATOM 3083 H GLY C1144 -4.987 -20.750 -15.994 1.00 0.00 H +ATOM 3084 HA3 GLY C1144 -7.111 -21.306 -15.423 1.00 0.00 H +ATOM 3085 HA2 GLY C1144 -7.720 -19.811 -16.113 1.00 0.00 H +ATOM 3086 N GLU C1145 -6.046 -19.484 -13.287 1.00 18.36 N +ATOM 3087 CA GLU C1145 -5.990 -18.860 -11.969 1.00 19.62 C +ATOM 3088 C GLU C1145 -6.268 -17.341 -11.995 1.00 17.74 C +ATOM 3089 O GLU C1145 -6.550 -16.785 -10.937 1.00 17.12 O +ATOM 3090 CB GLU C1145 -4.624 -19.158 -11.306 1.00 21.54 C +ATOM 3091 CG GLU C1145 -4.199 -20.645 -11.285 1.00 26.71 C +ATOM 3092 CD GLU C1145 -3.236 -21.046 -12.410 1.00 29.48 C +ATOM 3093 OE1 GLU C1145 -3.509 -20.714 -13.585 1.00 25.72 O +ATOM 3094 OE2 GLU C1145 -2.205 -21.667 -12.074 1.00 37.28 O1- +ATOM 3095 H GLU C1145 -5.153 -19.798 -13.652 1.00 0.00 H +ATOM 3096 HA GLU C1145 -6.766 -19.322 -11.355 1.00 0.00 H +ATOM 3097 HB3 GLU C1145 -4.660 -18.805 -10.275 1.00 0.00 H +ATOM 3098 HB2 GLU C1145 -3.842 -18.570 -11.787 1.00 0.00 H +ATOM 3099 HG3 GLU C1145 -5.072 -21.295 -11.321 1.00 0.00 H +ATOM 3100 HG2 GLU C1145 -3.709 -20.855 -10.333 1.00 0.00 H +ATOM 3101 N GLN C1146 -6.207 -16.702 -13.180 1.00 16.17 N +ATOM 3102 CA GLN C1146 -6.536 -15.287 -13.392 1.00 16.26 C +ATOM 3103 C GLN C1146 -8.034 -14.987 -13.605 1.00 15.33 C +ATOM 3104 O GLN C1146 -8.361 -13.856 -13.961 1.00 14.70 O +ATOM 3105 CB GLN C1146 -5.616 -14.672 -14.475 1.00 16.17 C +ATOM 3106 CG GLN C1146 -4.215 -14.350 -13.924 1.00 17.01 C +ATOM 3107 CD GLN C1146 -3.294 -13.683 -14.943 1.00 17.11 C +ATOM 3108 NE2 GLN C1146 -3.732 -12.575 -15.544 1.00 17.26 N +ATOM 3109 OE1 GLN C1146 -2.186 -14.163 -15.177 1.00 17.82 O +ATOM 3110 H GLN C1146 -5.979 -17.231 -14.010 1.00 0.00 H +ATOM 3111 HA GLN C1146 -6.306 -14.759 -12.471 1.00 0.00 H +ATOM 3112 HB3 GLN C1146 -6.052 -13.754 -14.866 1.00 0.00 H +ATOM 3113 HB2 GLN C1146 -5.532 -15.345 -15.328 1.00 0.00 H +ATOM 3114 HG3 GLN C1146 -3.743 -15.272 -13.588 1.00 0.00 H +ATOM 3115 HG2 GLN C1146 -4.290 -13.695 -13.055 1.00 0.00 H +ATOM 3116 HE22 GLN C1146 -3.161 -12.114 -16.240 1.00 0.00 H +ATOM 3117 HE21 GLN C1146 -4.647 -12.196 -15.331 1.00 0.00 H +ATOM 3118 N ALA C1147 -8.921 -15.962 -13.339 1.00 14.39 N +ATOM 3119 CA ALA C1147 -10.370 -15.765 -13.328 1.00 14.31 C +ATOM 3120 C ALA C1147 -11.045 -16.647 -12.272 1.00 14.45 C +ATOM 3121 O ALA C1147 -10.578 -17.753 -11.995 1.00 16.25 O +ATOM 3122 CB ALA C1147 -10.954 -16.025 -14.724 1.00 14.11 C +ATOM 3123 H ALA C1147 -8.597 -16.875 -13.053 1.00 0.00 H +ATOM 3124 HA ALA C1147 -10.582 -14.731 -13.057 1.00 0.00 H +ATOM 3125 HB1 ALA C1147 -12.044 -16.000 -14.713 1.00 0.00 H +ATOM 3126 HB2 ALA C1147 -10.629 -15.258 -15.426 1.00 0.00 H +ATOM 3127 HB3 ALA C1147 -10.645 -16.994 -15.116 1.00 0.00 H +ATOM 3128 N TYR C1148 -12.157 -16.129 -11.732 1.00 14.59 N +ATOM 3129 CA TYR C1148 -13.067 -16.820 -10.824 1.00 15.51 C +ATOM 3130 C TYR C1148 -14.500 -16.560 -11.333 1.00 16.05 C +ATOM 3131 O TYR C1148 -14.870 -15.389 -11.429 1.00 15.44 O +ATOM 3132 CB TYR C1148 -12.871 -16.262 -9.398 1.00 16.12 C +ATOM 3133 CG TYR C1148 -13.769 -16.905 -8.354 1.00 16.26 C +ATOM 3134 CD1 TYR C1148 -13.459 -18.186 -7.856 1.00 17.42 C +ATOM 3135 CD2 TYR C1148 -14.922 -16.237 -7.890 1.00 17.00 C +ATOM 3136 CE1 TYR C1148 -14.298 -18.795 -6.903 1.00 16.92 C +ATOM 3137 CE2 TYR C1148 -15.764 -16.850 -6.941 1.00 18.40 C +ATOM 3138 CZ TYR C1148 -15.452 -18.132 -6.448 1.00 19.62 C +ATOM 3139 OH TYR C1148 -16.261 -18.736 -5.532 1.00 20.99 O +ATOM 3140 H TYR C1148 -12.442 -15.195 -11.997 1.00 0.00 H +ATOM 3141 HA TYR C1148 -12.821 -17.879 -10.806 1.00 0.00 H +ATOM 3142 HB3 TYR C1148 -13.018 -15.181 -9.383 1.00 0.00 H +ATOM 3143 HB2 TYR C1148 -11.840 -16.425 -9.089 1.00 0.00 H +ATOM 3144 HD1 TYR C1148 -12.579 -18.706 -8.206 1.00 0.00 H +ATOM 3145 HD2 TYR C1148 -15.158 -15.251 -8.259 1.00 0.00 H +ATOM 3146 HE1 TYR C1148 -14.058 -19.773 -6.517 1.00 0.00 H +ATOM 3147 HE2 TYR C1148 -16.644 -16.331 -6.590 1.00 0.00 H +ATOM 3148 HH TYR C1148 -17.082 -18.255 -5.391 1.00 0.00 H +ATOM 3149 N PRO C1149 -15.275 -17.620 -11.666 1.00 15.62 N +ATOM 3150 CA PRO C1149 -16.651 -17.472 -12.174 1.00 17.72 C +ATOM 3151 C PRO C1149 -17.641 -17.133 -11.046 1.00 19.44 C +ATOM 3152 O PRO C1149 -18.276 -18.038 -10.517 1.00 24.89 O +ATOM 3153 CB PRO C1149 -16.914 -18.836 -12.838 1.00 16.99 C +ATOM 3154 CG PRO C1149 -16.128 -19.824 -11.987 1.00 17.32 C +ATOM 3155 CD PRO C1149 -14.887 -19.033 -11.594 1.00 15.94 C +ATOM 3156 HA PRO C1149 -16.713 -16.684 -12.920 1.00 0.00 H +ATOM 3157 HB3 PRO C1149 -16.512 -18.825 -13.851 1.00 0.00 H +ATOM 3158 HB2 PRO C1149 -17.969 -19.097 -12.915 1.00 0.00 H +ATOM 3159 HG3 PRO C1149 -15.893 -20.755 -12.498 1.00 0.00 H +ATOM 3160 HG2 PRO C1149 -16.699 -20.078 -11.094 1.00 0.00 H +ATOM 3161 HD2 PRO C1149 -14.541 -19.327 -10.601 1.00 0.00 H +ATOM 3162 HD3 PRO C1149 -14.087 -19.218 -12.310 1.00 0.00 H +ATOM 3163 N GLU C1150 -17.706 -15.848 -10.659 1.00 18.31 N +ATOM 3164 CA GLU C1150 -18.335 -15.397 -9.416 1.00 19.29 C +ATOM 3165 C GLU C1150 -19.869 -15.506 -9.376 1.00 17.43 C +ATOM 3166 O GLU C1150 -20.411 -15.802 -8.311 1.00 17.24 O +ATOM 3167 CB GLU C1150 -17.820 -13.985 -9.079 1.00 23.43 C +ATOM 3168 CG GLU C1150 -18.273 -13.475 -7.696 1.00 26.81 C +ATOM 3169 CD GLU C1150 -17.434 -12.298 -7.215 1.00 30.63 C +ATOM 3170 OE1 GLU C1150 -16.220 -12.514 -7.010 1.00 32.67 O +ATOM 3171 OE2 GLU C1150 -18.006 -11.204 -7.022 1.00 31.68 O1- +ATOM 3172 H GLU C1150 -17.156 -15.159 -11.149 1.00 0.00 H +ATOM 3173 HA GLU C1150 -17.968 -16.063 -8.633 1.00 0.00 H +ATOM 3174 HB3 GLU C1150 -18.157 -13.285 -9.845 1.00 0.00 H +ATOM 3175 HB2 GLU C1150 -16.732 -13.979 -9.145 1.00 0.00 H +ATOM 3176 HG3 GLU C1150 -18.176 -14.272 -6.959 1.00 0.00 H +ATOM 3177 HG2 GLU C1150 -19.327 -13.194 -7.715 1.00 0.00 H +ATOM 3178 N TYR C1151 -20.527 -15.294 -10.526 1.00 15.91 N +ATOM 3179 CA TYR C1151 -21.970 -15.463 -10.678 1.00 15.98 C +ATOM 3180 C TYR C1151 -22.255 -16.397 -11.856 1.00 16.09 C +ATOM 3181 O TYR C1151 -21.529 -16.365 -12.849 1.00 15.19 O +ATOM 3182 CB TYR C1151 -22.668 -14.105 -10.910 1.00 15.56 C +ATOM 3183 CG TYR C1151 -22.404 -13.038 -9.863 1.00 16.50 C +ATOM 3184 CD1 TYR C1151 -23.220 -12.944 -8.717 1.00 17.26 C +ATOM 3185 CD2 TYR C1151 -21.336 -12.133 -10.036 1.00 16.85 C +ATOM 3186 CE1 TYR C1151 -22.964 -11.954 -7.748 1.00 16.97 C +ATOM 3187 CE2 TYR C1151 -21.078 -11.147 -9.067 1.00 16.74 C +ATOM 3188 CZ TYR C1151 -21.890 -11.058 -7.921 1.00 17.38 C +ATOM 3189 OH TYR C1151 -21.625 -10.103 -6.985 1.00 19.08 O +ATOM 3190 H TYR C1151 -20.013 -15.055 -11.363 1.00 0.00 H +ATOM 3191 HA TYR C1151 -22.382 -15.916 -9.778 1.00 0.00 H +ATOM 3192 HB3 TYR C1151 -23.747 -14.255 -10.975 1.00 0.00 H +ATOM 3193 HB2 TYR C1151 -22.373 -13.707 -11.878 1.00 0.00 H +ATOM 3194 HD1 TYR C1151 -24.040 -13.634 -8.579 1.00 0.00 H +ATOM 3195 HD2 TYR C1151 -20.703 -12.198 -10.908 1.00 0.00 H +ATOM 3196 HE1 TYR C1151 -23.592 -11.886 -6.871 1.00 0.00 H +ATOM 3197 HE2 TYR C1151 -20.251 -10.465 -9.196 1.00 0.00 H +ATOM 3198 HH TYR C1151 -22.158 -10.192 -6.183 1.00 0.00 H +ATOM 3199 N LEU C1152 -23.349 -17.159 -11.727 1.00 15.10 N +ATOM 3200 CA LEU C1152 -23.972 -17.951 -12.780 1.00 14.63 C +ATOM 3201 C LEU C1152 -25.362 -17.345 -13.011 1.00 14.87 C +ATOM 3202 O LEU C1152 -26.193 -17.387 -12.105 1.00 15.07 O +ATOM 3203 CB LEU C1152 -24.024 -19.431 -12.325 1.00 14.65 C +ATOM 3204 CG LEU C1152 -24.738 -20.416 -13.283 1.00 15.60 C +ATOM 3205 CD1 LEU C1152 -24.022 -20.531 -14.637 1.00 16.06 C +ATOM 3206 CD2 LEU C1152 -24.890 -21.805 -12.635 1.00 15.91 C +ATOM 3207 H LEU C1152 -23.876 -17.106 -10.864 1.00 0.00 H +ATOM 3208 HA LEU C1152 -23.395 -17.881 -13.703 1.00 0.00 H +ATOM 3209 HB3 LEU C1152 -24.518 -19.476 -11.353 1.00 0.00 H +ATOM 3210 HB2 LEU C1152 -23.006 -19.783 -12.150 1.00 0.00 H +ATOM 3211 HG LEU C1152 -25.747 -20.050 -13.476 1.00 0.00 H +ATOM 3212 HD11 LEU C1152 -24.455 -21.323 -15.246 1.00 0.00 H +ATOM 3213 HD12 LEU C1152 -24.087 -19.606 -15.209 1.00 0.00 H +ATOM 3214 HD13 LEU C1152 -22.972 -20.782 -14.500 1.00 0.00 H +ATOM 3215 HD21 LEU C1152 -24.452 -22.596 -13.245 1.00 0.00 H +ATOM 3216 HD22 LEU C1152 -24.407 -21.851 -11.660 1.00 0.00 H +ATOM 3217 HD23 LEU C1152 -25.941 -22.054 -12.492 1.00 0.00 H +ATOM 3218 N ILE C1153 -25.572 -16.774 -14.205 1.00 13.97 N +ATOM 3219 CA ILE C1153 -26.812 -16.119 -14.618 1.00 14.74 C +ATOM 3220 C ILE C1153 -27.527 -17.058 -15.602 1.00 15.34 C +ATOM 3221 O ILE C1153 -26.986 -17.302 -16.678 1.00 15.28 O +ATOM 3222 CB ILE C1153 -26.527 -14.772 -15.360 1.00 14.05 C +ATOM 3223 CG1 ILE C1153 -25.728 -13.780 -14.480 1.00 15.16 C +ATOM 3224 CG2 ILE C1153 -27.808 -14.094 -15.902 1.00 14.65 C +ATOM 3225 CD1 ILE C1153 -25.148 -12.592 -15.263 1.00 15.54 C +ATOM 3226 H ILE C1153 -24.836 -16.790 -14.901 1.00 0.00 H +ATOM 3227 HA ILE C1153 -27.457 -15.920 -13.761 1.00 0.00 H +ATOM 3228 HB ILE C1153 -25.895 -14.992 -16.223 1.00 0.00 H +ATOM 3229 HG13 ILE C1153 -24.897 -14.284 -13.987 1.00 0.00 H +ATOM 3230 HG12 ILE C1153 -26.362 -13.408 -13.678 1.00 0.00 H +ATOM 3231 HG21 ILE C1153 -27.585 -13.143 -16.384 1.00 0.00 H +ATOM 3232 HG22 ILE C1153 -28.321 -14.700 -16.649 1.00 0.00 H +ATOM 3233 HG23 ILE C1153 -28.517 -13.893 -15.099 1.00 0.00 H +ATOM 3234 HD11 ILE C1153 -24.324 -12.138 -14.715 1.00 0.00 H +ATOM 3235 HD12 ILE C1153 -24.766 -12.896 -16.238 1.00 0.00 H +ATOM 3236 HD13 ILE C1153 -25.896 -11.815 -15.421 1.00 0.00 H +ATOM 3237 N THR C1154 -28.726 -17.536 -15.235 1.00 14.78 N +ATOM 3238 CA THR C1154 -29.620 -18.285 -16.122 1.00 15.39 C +ATOM 3239 C THR C1154 -30.651 -17.320 -16.735 1.00 15.01 C +ATOM 3240 O THR C1154 -31.152 -16.440 -16.034 1.00 15.13 O +ATOM 3241 CB THR C1154 -30.399 -19.393 -15.366 1.00 16.05 C +ATOM 3242 CG2 THR C1154 -31.275 -20.289 -16.263 1.00 16.50 C +ATOM 3243 OG1 THR C1154 -29.486 -20.239 -14.693 1.00 17.73 O +ATOM 3244 H THR C1154 -29.114 -17.273 -14.337 1.00 0.00 H +ATOM 3245 HA THR C1154 -29.043 -18.749 -16.920 1.00 0.00 H +ATOM 3246 HB THR C1154 -31.035 -18.934 -14.610 1.00 0.00 H +ATOM 3247 HG21 THR C1154 -31.734 -21.092 -15.685 1.00 0.00 H +ATOM 3248 HG22 THR C1154 -32.087 -19.734 -16.731 1.00 0.00 H +ATOM 3249 HG23 THR C1154 -30.688 -20.749 -17.059 1.00 0.00 H +ATOM 3250 HG1 THR C1154 -29.001 -20.757 -15.341 1.00 0.00 H +ATOM 3251 N TYR C1155 -30.938 -17.491 -18.034 1.00 15.01 N +ATOM 3252 CA TYR C1155 -31.750 -16.559 -18.815 1.00 14.55 C +ATOM 3253 C TYR C1155 -32.263 -17.214 -20.107 1.00 14.37 C +ATOM 3254 O TYR C1155 -31.781 -18.270 -20.512 1.00 15.73 O +ATOM 3255 CB TYR C1155 -30.920 -15.285 -19.129 1.00 14.50 C +ATOM 3256 CG TYR C1155 -29.779 -15.488 -20.114 1.00 13.83 C +ATOM 3257 CD1 TYR C1155 -28.586 -16.103 -19.690 1.00 14.08 C +ATOM 3258 CD2 TYR C1155 -29.924 -15.111 -21.465 1.00 14.21 C +ATOM 3259 CE1 TYR C1155 -27.568 -16.369 -20.619 1.00 13.87 C +ATOM 3260 CE2 TYR C1155 -28.900 -15.373 -22.394 1.00 13.96 C +ATOM 3261 CZ TYR C1155 -27.721 -16.011 -21.970 1.00 13.87 C +ATOM 3262 OH TYR C1155 -26.731 -16.296 -22.860 1.00 14.77 O +ATOM 3263 H TYR C1155 -30.501 -18.241 -18.556 1.00 0.00 H +ATOM 3264 HA TYR C1155 -32.619 -16.281 -18.221 1.00 0.00 H +ATOM 3265 HB3 TYR C1155 -30.519 -14.850 -18.212 1.00 0.00 H +ATOM 3266 HB2 TYR C1155 -31.585 -14.525 -19.539 1.00 0.00 H +ATOM 3267 HD1 TYR C1155 -28.456 -16.396 -18.660 1.00 0.00 H +ATOM 3268 HD2 TYR C1155 -30.834 -14.637 -21.794 1.00 0.00 H +ATOM 3269 HE1 TYR C1155 -26.674 -16.861 -20.289 1.00 0.00 H +ATOM 3270 HE2 TYR C1155 -29.027 -15.094 -23.429 1.00 0.00 H +ATOM 3271 HH TYR C1155 -26.927 -16.016 -23.761 1.00 0.00 H +ATOM 3272 N GLN C1156 -33.199 -16.511 -20.755 1.00 14.87 N +ATOM 3273 CA GLN C1156 -33.580 -16.695 -22.152 1.00 15.98 C +ATOM 3274 C GLN C1156 -33.279 -15.389 -22.900 1.00 16.14 C +ATOM 3275 O GLN C1156 -33.443 -14.316 -22.320 1.00 15.70 O +ATOM 3276 CB GLN C1156 -35.094 -16.977 -22.236 1.00 17.89 C +ATOM 3277 CG GLN C1156 -35.531 -18.334 -21.649 1.00 18.70 C +ATOM 3278 CD GLN C1156 -37.045 -18.410 -21.428 1.00 19.71 C +ATOM 3279 NE2 GLN C1156 -37.643 -19.580 -21.651 1.00 22.03 N +ATOM 3280 OE1 GLN C1156 -37.675 -17.433 -21.028 1.00 21.61 O +ATOM 3281 H GLN C1156 -33.571 -15.676 -20.319 1.00 0.00 H +ATOM 3282 HA GLN C1156 -33.016 -17.511 -22.605 1.00 0.00 H +ATOM 3283 HB3 GLN C1156 -35.418 -16.940 -23.277 1.00 0.00 H +ATOM 3284 HB2 GLN C1156 -35.617 -16.161 -21.735 1.00 0.00 H +ATOM 3285 HG3 GLN C1156 -35.059 -18.496 -20.681 1.00 0.00 H +ATOM 3286 HG2 GLN C1156 -35.198 -19.146 -22.297 1.00 0.00 H +ATOM 3287 HE22 GLN C1156 -38.634 -19.678 -21.489 1.00 0.00 H +ATOM 3288 HE21 GLN C1156 -37.121 -20.377 -21.995 1.00 0.00 H +ATOM 3289 N ILE C1157 -32.917 -15.486 -24.190 1.00 16.14 N +ATOM 3290 CA ILE C1157 -33.001 -14.348 -25.112 1.00 17.10 C +ATOM 3291 C ILE C1157 -34.479 -14.088 -25.485 1.00 17.19 C +ATOM 3292 O ILE C1157 -35.272 -15.031 -25.474 1.00 17.32 O +ATOM 3293 CB ILE C1157 -32.163 -14.564 -26.406 1.00 17.35 C +ATOM 3294 CG1 ILE C1157 -32.516 -15.816 -27.243 1.00 16.72 C +ATOM 3295 CG2 ILE C1157 -30.654 -14.517 -26.112 1.00 17.28 C +ATOM 3296 CD1 ILE C1157 -32.115 -15.690 -28.722 1.00 17.18 C +ATOM 3297 H ILE C1157 -32.817 -16.400 -24.613 1.00 0.00 H +ATOM 3298 HA ILE C1157 -32.624 -13.454 -24.612 1.00 0.00 H +ATOM 3299 HB ILE C1157 -32.367 -13.702 -27.039 1.00 0.00 H +ATOM 3300 HG13 ILE C1157 -33.579 -16.036 -27.204 1.00 0.00 H +ATOM 3301 HG12 ILE C1157 -32.028 -16.689 -26.810 1.00 0.00 H +ATOM 3302 HG21 ILE C1157 -30.063 -14.592 -27.025 1.00 0.00 H +ATOM 3303 HG22 ILE C1157 -30.384 -13.577 -25.634 1.00 0.00 H +ATOM 3304 HG23 ILE C1157 -30.348 -15.332 -25.455 1.00 0.00 H +ATOM 3305 HD11 ILE C1157 -32.615 -16.451 -29.319 1.00 0.00 H +ATOM 3306 HD12 ILE C1157 -32.392 -14.720 -29.136 1.00 0.00 H +ATOM 3307 HD13 ILE C1157 -31.041 -15.815 -28.857 1.00 0.00 H +ATOM 3308 N MET C1158 -34.831 -12.823 -25.769 1.00 17.51 N +ATOM 3309 CA MET C1158 -36.202 -12.422 -26.105 1.00 19.83 C +ATOM 3310 C MET C1158 -36.313 -12.051 -27.586 1.00 21.02 C +ATOM 3311 O MET C1158 -35.430 -11.383 -28.120 1.00 21.65 O +ATOM 3312 CB MET C1158 -36.649 -11.236 -25.228 1.00 22.44 C +ATOM 3313 CG MET C1158 -36.723 -11.585 -23.735 1.00 25.74 C +ATOM 3314 SD MET C1158 -37.388 -10.271 -22.678 1.00 28.97 S +ATOM 3315 CE MET C1158 -39.144 -10.350 -23.117 1.00 31.09 C +ATOM 3316 H MET C1158 -34.143 -12.083 -25.742 1.00 0.00 H +ATOM 3317 HA MET C1158 -36.898 -13.242 -25.917 1.00 0.00 H +ATOM 3318 HB3 MET C1158 -37.627 -10.890 -25.562 1.00 0.00 H +ATOM 3319 HB2 MET C1158 -35.973 -10.391 -25.366 1.00 0.00 H +ATOM 3320 HG3 MET C1158 -35.725 -11.828 -23.375 1.00 0.00 H +ATOM 3321 HG2 MET C1158 -37.327 -12.481 -23.587 1.00 0.00 H +ATOM 3322 HE1 MET C1158 -39.717 -9.676 -22.481 1.00 0.00 H +ATOM 3323 HE2 MET C1158 -39.300 -10.055 -24.154 1.00 0.00 H +ATOM 3324 HE3 MET C1158 -39.527 -11.362 -22.978 1.00 0.00 H +ATOM 3325 N ARG C1159 -37.433 -12.463 -28.200 1.00 23.33 N +ATOM 3326 CA ARG C1159 -37.815 -12.154 -29.577 1.00 26.04 C +ATOM 3327 C ARG C1159 -38.238 -10.670 -29.677 1.00 26.29 C +ATOM 3328 O ARG C1159 -39.190 -10.300 -28.986 1.00 27.06 O +ATOM 3329 CB ARG C1159 -38.984 -13.096 -29.941 1.00 27.80 C +ATOM 3330 CG ARG C1159 -39.433 -13.011 -31.413 1.00 30.78 C +ATOM 3331 CD ARG C1159 -40.697 -13.834 -31.709 1.00 32.08 C +ATOM 3332 NE ARG C1159 -40.478 -15.285 -31.616 1.00 34.66 N +ATOM 3333 CZ ARG C1159 -40.043 -16.087 -32.604 1.00 35.96 C +ATOM 3334 NH1 ARG C1159 -39.735 -15.597 -33.814 1.00 38.78 N +ATOM 3335 NH2 ARG C1159 -39.919 -17.401 -32.378 1.00 37.75 N1+ +ATOM 3336 H ARG C1159 -38.109 -13.003 -27.675 1.00 0.00 H +ATOM 3337 HA ARG C1159 -36.983 -12.396 -30.234 1.00 0.00 H +ATOM 3338 HB3 ARG C1159 -39.832 -12.881 -29.289 1.00 0.00 H +ATOM 3339 HB2 ARG C1159 -38.700 -14.127 -29.725 1.00 0.00 H +ATOM 3340 HG3 ARG C1159 -38.607 -13.404 -32.008 1.00 0.00 H +ATOM 3341 HG2 ARG C1159 -39.588 -11.987 -31.754 1.00 0.00 H +ATOM 3342 HD3 ARG C1159 -41.220 -13.519 -32.612 1.00 0.00 H +ATOM 3343 HD2 ARG C1159 -41.395 -13.642 -30.893 1.00 0.00 H +ATOM 3344 HE ARG C1159 -40.622 -15.688 -30.697 1.00 0.00 H +ATOM 3345 HH12 ARG C1159 -39.402 -16.207 -34.547 1.00 0.00 H +ATOM 3346 HH11 ARG C1159 -39.829 -14.609 -33.994 1.00 0.00 H +ATOM 3347 HH22 ARG C1159 -39.569 -18.013 -33.101 1.00 0.00 H +ATOM 3348 HH21 ARG C1159 -40.156 -17.793 -31.475 1.00 0.00 H +ATOM 3349 N PRO C1160 -37.543 -9.842 -30.498 1.00 27.31 N +ATOM 3350 CA PRO C1160 -37.939 -8.439 -30.748 1.00 28.29 C +ATOM 3351 C PRO C1160 -39.386 -8.268 -31.246 1.00 32.65 C +ATOM 3352 O PRO C1160 -39.760 -8.849 -32.265 1.00 32.20 O +ATOM 3353 CB PRO C1160 -36.914 -7.938 -31.779 1.00 29.42 C +ATOM 3354 CG PRO C1160 -35.692 -8.799 -31.536 1.00 27.68 C +ATOM 3355 CD PRO C1160 -36.306 -10.156 -31.215 1.00 27.04 C +ATOM 3356 HA PRO C1160 -37.794 -7.896 -29.812 1.00 0.00 H +ATOM 3357 HB3 PRO C1160 -36.698 -6.874 -31.675 1.00 0.00 H +ATOM 3358 HB2 PRO C1160 -37.265 -8.102 -32.799 1.00 0.00 H +ATOM 3359 HG3 PRO C1160 -35.153 -8.422 -30.666 1.00 0.00 H +ATOM 3360 HG2 PRO C1160 -35.000 -8.812 -32.376 1.00 0.00 H +ATOM 3361 HD2 PRO C1160 -36.556 -10.694 -32.130 1.00 0.00 H +ATOM 3362 HD3 PRO C1160 -35.607 -10.762 -30.643 1.00 0.00 H +ATOM 3363 N GLU C1161 -40.161 -7.488 -30.480 1.00 39.78 N +ATOM 3364 CA GLU C1161 -41.565 -7.163 -30.728 1.00 46.53 C +ATOM 3365 C GLU C1161 -41.708 -5.902 -31.609 1.00 47.35 C +ATOM 3366 O GLU C1161 -40.713 -5.381 -32.116 1.00 47.13 O +ATOM 3367 CB GLU C1161 -42.255 -7.038 -29.349 1.00 51.83 C +ATOM 3368 CG GLU C1161 -41.794 -5.840 -28.490 1.00 56.20 C +ATOM 3369 CD GLU C1161 -42.369 -5.899 -27.077 1.00 62.95 C +ATOM 3370 OE1 GLU C1161 -41.890 -6.766 -26.311 1.00 64.49 O +ATOM 3371 OE2 GLU C1161 -43.262 -5.075 -26.785 1.00 68.43 O1- +ATOM 3372 H GLU C1161 -39.760 -7.057 -29.660 1.00 0.00 H +ATOM 3373 HA GLU C1161 -42.031 -7.991 -31.265 1.00 0.00 H +ATOM 3374 HB3 GLU C1161 -42.089 -7.965 -28.797 1.00 0.00 H +ATOM 3375 HB2 GLU C1161 -43.336 -6.983 -29.488 1.00 0.00 H +ATOM 3376 HG3 GLU C1161 -42.085 -4.897 -28.954 1.00 0.00 H +ATOM 3377 HG2 GLU C1161 -40.707 -5.820 -28.405 1.00 0.00 H +ATOM 3378 N NME C1161A -42.957 -5.442 -31.777 1.00 0.00 N +ATOM 3379 CH3 NME C1161A -43.273 -4.247 -32.546 1.00 0.00 C +ATOM 3380 H NME C1161A -43.726 -5.918 -31.327 1.00 0.00 H +ATOM 3381 HH31 NME C1161A -42.676 -4.182 -33.457 1.00 0.00 H +ATOM 3382 HH32 NME C1161A -44.325 -4.259 -32.831 1.00 0.00 H +ATOM 3383 HH33 NME C1161A -43.093 -3.352 -31.949 1.00 0.00 H +TER 3384 NME C1161A +HETATM 3385 ZN ZN A2113 -34.307 -24.797 -27.897 1.00 22.16 Zn2+ +HETATM 3386 O AHOH A3001 -17.099 -28.398 -7.119 0.70 26.57 O +HETATM 3387 O BHOH A3001 -16.600 -29.046 -7.091 0.30 18.64 O +HETATM 3388 H1 AHOH A3001 -16.349 -28.008 -7.657 0.70 0.00 H +HETATM 3389 H1 BHOH A3001 -15.965 -28.409 -6.458 0.30 0.00 H +HETATM 3390 H2 AHOH A3001 -17.943 -28.371 -7.657 0.70 0.00 H +HETATM 3391 H2 BHOH A3001 -17.233 -29.682 -6.454 0.30 0.00 H +HETATM 3392 O HOH A3002 -14.746 -31.525 -3.577 1.00 43.18 O +HETATM 3393 H1 HOH A3002 -15.540 -31.417 -2.978 1.00 0.00 H +HETATM 3394 H2 HOH A3002 -14.073 -32.118 -3.134 1.00 0.00 H +HETATM 3395 O HOH A3003 -15.412 -32.639 -6.367 1.00 45.84 O +HETATM 3396 H1 HOH A3003 -16.036 -33.410 -6.242 1.00 0.00 H +HETATM 3397 H2 HOH A3003 -15.158 -32.267 -5.472 1.00 0.00 H +HETATM 3398 O HOH A3005 -15.982 -24.532 -0.529 1.00 27.72 O +HETATM 3399 H1 HOH A3005 -16.450 -25.085 -1.221 1.00 0.00 H +HETATM 3400 H2 HOH A3005 -16.662 -24.000 -0.022 1.00 0.00 H +HETATM 3401 O HOH A3006 -18.742 -23.369 -0.385 1.00 39.62 O +HETATM 3402 H1 HOH A3006 -18.798 -23.171 -1.365 1.00 0.00 H +HETATM 3403 H2 HOH A3006 -19.585 -23.818 -0.088 1.00 0.00 H +HETATM 3404 O HOH A3007 -29.296 -23.038 -5.312 1.00 25.91 O +HETATM 3405 H1 HOH A3007 -28.415 -22.928 -4.849 1.00 0.00 H +HETATM 3406 H2 HOH A3007 -29.646 -22.136 -5.578 1.00 0.00 H +HETATM 3407 O HOH A3008 -30.304 -20.790 -2.780 1.00 23.18 O +HETATM 3408 H1 HOH A3008 -31.165 -20.404 -2.449 1.00 0.00 H +HETATM 3409 H2 HOH A3008 -30.455 -21.734 -3.076 1.00 0.00 H +HETATM 3410 O HOH A3009 -28.896 -14.873 -1.319 1.00 32.20 O +HETATM 3411 H1 HOH A3009 -29.214 -15.418 -2.098 1.00 0.00 H +HETATM 3412 H2 HOH A3009 -29.053 -15.381 -0.472 1.00 0.00 H +HETATM 3413 O HOH A3010 -31.660 -17.945 -1.538 1.00 37.21 O +HETATM 3414 H1 HOH A3010 -31.033 -17.493 -2.175 1.00 0.00 H +HETATM 3415 H2 HOH A3010 -31.162 -18.204 -0.709 1.00 0.00 H +HETATM 3416 O HOH A3011 -31.910 -23.107 -7.015 1.00 46.84 O +HETATM 3417 H1 HOH A3011 -32.005 -22.156 -6.711 1.00 0.00 H +HETATM 3418 H2 HOH A3011 -31.221 -23.565 -6.451 1.00 0.00 H +HETATM 3419 O HOH A3012 -34.102 -18.006 -7.634 1.00 29.14 O +HETATM 3420 H1 HOH A3012 -33.605 -18.819 -7.320 1.00 0.00 H +HETATM 3421 H2 HOH A3012 -34.661 -18.245 -8.432 1.00 0.00 H +HETATM 3422 O HOH A3013 -34.566 -19.892 -4.652 1.00 29.35 O +HETATM 3423 H1 HOH A3013 -33.850 -19.996 -5.346 1.00 0.00 H +HETATM 3424 H2 HOH A3013 -34.466 -19.003 -4.201 1.00 0.00 H +HETATM 3425 O HOH A3014 -32.365 -15.759 -8.593 1.00 17.76 O +HETATM 3426 H1 HOH A3014 -32.858 -16.543 -8.210 1.00 0.00 H +HETATM 3427 H2 HOH A3014 -32.163 -15.105 -7.861 1.00 0.00 H +HETATM 3428 O HOH A3015 -34.690 -15.946 -5.635 1.00 28.90 O +HETATM 3429 H1 HOH A3015 -34.553 -16.640 -6.345 1.00 0.00 H +HETATM 3430 H2 HOH A3015 -34.472 -16.340 -4.740 1.00 0.00 H +HETATM 3431 O HOH A3016 -30.408 -12.348 -1.876 1.00 31.80 O +HETATM 3432 H1 HOH A3016 -29.822 -13.130 -1.654 1.00 0.00 H +HETATM 3433 H2 HOH A3016 -29.835 -11.567 -2.139 1.00 0.00 H +HETATM 3434 O HOH A3017 -35.593 -7.519 -9.992 1.00 26.29 O +HETATM 3435 H1 HOH A3017 -34.848 -7.234 -10.598 1.00 0.00 H +HETATM 3436 H2 HOH A3017 -35.244 -7.618 -9.059 1.00 0.00 H +HETATM 3437 O HOH A3018 -32.767 -3.407 -3.050 1.00 60.72 O +HETATM 3438 H1 HOH A3018 -33.013 -4.366 -3.201 1.00 0.00 H +HETATM 3439 H2 HOH A3018 -31.867 -3.360 -2.616 1.00 0.00 H +HETATM 3440 O HOH A3019 -35.573 -3.578 -4.416 1.00 43.70 O +HETATM 3441 H1 HOH A3019 -34.750 -3.270 -3.935 1.00 0.00 H +HETATM 3442 H2 HOH A3019 -36.091 -4.197 -3.825 1.00 0.00 H +HETATM 3443 O HOH A3020 -30.289 -5.581 -1.045 1.00 32.25 O +HETATM 3444 H1 HOH A3020 -29.827 -6.449 -1.238 1.00 0.00 H +HETATM 3445 H2 HOH A3020 -31.051 -5.742 -0.418 1.00 0.00 H +HETATM 3446 O HOH A3021 -26.885 -7.661 -0.575 1.00 55.76 O +HETATM 3447 H1 HOH A3021 -27.589 -7.719 -1.289 1.00 0.00 H +HETATM 3448 H2 HOH A3021 -26.760 -8.564 -0.163 1.00 0.00 H +HETATM 3449 O HOH A3022 -26.377 -10.852 -1.385 1.00 38.38 O +HETATM 3450 H1 HOH A3022 -25.612 -10.488 -1.924 1.00 0.00 H +HETATM 3451 H2 HOH A3022 -27.241 -10.615 -1.837 1.00 0.00 H +HETATM 3452 O HOH A3023 -28.550 -2.269 -7.423 1.00 22.08 O +HETATM 3453 H1 HOH A3023 -28.275 -3.211 -7.221 1.00 0.00 H +HETATM 3454 H2 HOH A3023 -28.130 -1.650 -6.759 1.00 0.00 H +HETATM 3455 O HOH A3024 -23.032 -4.906 0.480 1.00 54.12 O +HETATM 3456 H1 HOH A3024 -23.175 -5.694 -0.121 1.00 0.00 H +HETATM 3457 H2 HOH A3024 -22.219 -5.060 1.042 1.00 0.00 H +HETATM 3458 O HOH A3025 -24.123 -7.210 -1.554 1.00 48.06 O +HETATM 3459 H1 HOH A3025 -23.970 -8.035 -2.103 1.00 0.00 H +HETATM 3460 H2 HOH A3025 -25.049 -7.237 -1.173 1.00 0.00 H +HETATM 3461 O HOH A3026 -28.834 -1.740 -10.366 1.00 25.62 O +HETATM 3462 H1 HOH A3026 -29.699 -1.700 -10.869 1.00 0.00 H +HETATM 3463 H2 HOH A3026 -29.018 -1.910 -9.395 1.00 0.00 H +HETATM 3464 O HOH A3027 -31.823 -4.322 -12.631 1.00 24.71 O +HETATM 3465 H1 HOH A3027 -30.901 -4.644 -12.404 1.00 0.00 H +HETATM 3466 H2 HOH A3027 -31.880 -3.338 -12.454 1.00 0.00 H +HETATM 3467 O HOH A3028 -24.431 -2.508 -12.818 1.00 19.64 O +HETATM 3468 H1 HOH A3028 -24.707 -3.467 -12.722 1.00 0.00 H +HETATM 3469 H2 HOH A3028 -24.952 -1.946 -12.172 1.00 0.00 H +HETATM 3470 O HOH A3029 -33.306 -6.732 -11.672 1.00 26.62 O +HETATM 3471 H1 HOH A3029 -32.902 -5.896 -12.050 1.00 0.00 H +HETATM 3472 H2 HOH A3029 -33.230 -7.471 -12.346 1.00 0.00 H +HETATM 3473 O HOH A3030 -35.617 -10.158 -13.298 1.00 37.31 O +HETATM 3474 H1 HOH A3030 -34.777 -9.629 -13.445 1.00 0.00 H +HETATM 3475 H2 HOH A3030 -35.419 -10.937 -12.703 1.00 0.00 H +HETATM 3476 O HOH A3031 -34.192 -5.600 -16.595 1.00 42.77 O +HETATM 3477 H1 HOH A3031 -34.060 -6.522 -16.221 1.00 0.00 H +HETATM 3478 H2 HOH A3031 -33.471 -4.996 -16.248 1.00 0.00 H +HETATM 3479 O HOH A3032 -35.332 -9.951 -17.078 1.00 25.14 O +HETATM 3480 H1 HOH A3032 -34.787 -9.333 -16.504 1.00 0.00 H +HETATM 3481 H2 HOH A3032 -36.183 -9.495 -17.341 1.00 0.00 H +HETATM 3482 O HOH A3033 -31.934 -3.945 -15.593 1.00 26.47 O +HETATM 3483 H1 HOH A3033 -31.460 -3.064 -15.675 1.00 0.00 H +HETATM 3484 H2 HOH A3033 -31.948 -4.223 -14.631 1.00 0.00 H +HETATM 3485 O HOH A3034 -24.439 -1.432 -15.567 1.00 27.21 O +HETATM 3486 H1 HOH A3034 -24.520 -1.715 -14.609 1.00 0.00 H +HETATM 3487 H2 HOH A3034 -23.696 -1.948 -16.002 1.00 0.00 H +HETATM 3488 O HOH A3035 -22.837 -1.160 -18.747 1.00 34.73 O +HETATM 3489 H1 HOH A3035 -22.481 -1.732 -18.004 1.00 0.00 H +HETATM 3490 H2 HOH A3035 -23.834 -1.252 -18.783 1.00 0.00 H +HETATM 3491 O HOH A3036 -20.554 -1.075 -15.108 1.00 35.90 O +HETATM 3492 H1 HOH A3036 -21.074 -1.762 -15.622 1.00 0.00 H +HETATM 3493 H2 HOH A3036 -21.143 -0.290 -14.918 1.00 0.00 H +HETATM 3494 O HOH A3037 -18.536 -5.325 -18.750 1.00 25.21 O +HETATM 3495 H1 HOH A3037 -18.877 -5.682 -19.621 1.00 0.00 H +HETATM 3496 H2 HOH A3037 -19.277 -4.836 -18.281 1.00 0.00 H +HETATM 3497 O HOH A3038 -19.799 -2.031 -19.499 1.00 48.75 O +HETATM 3498 H1 HOH A3038 -20.583 -1.411 -19.543 1.00 0.00 H +HETATM 3499 H2 HOH A3038 -19.983 -2.749 -18.824 1.00 0.00 H +HETATM 3500 O HOH A3039 -18.710 -4.915 -15.440 1.00 22.35 O +HETATM 3501 H1 HOH A3039 -18.232 -5.748 -15.727 1.00 0.00 H +HETATM 3502 H2 HOH A3039 -19.381 -4.659 -16.140 1.00 0.00 H +HETATM 3503 O HOH A3040 -31.181 -4.844 -23.143 1.00 24.98 O +HETATM 3504 H1 HOH A3040 -30.220 -4.779 -22.866 1.00 0.00 H +HETATM 3505 H2 HOH A3040 -31.233 -5.152 -24.094 1.00 0.00 H +HETATM 3506 O HOH A3041 -35.822 -7.295 -20.644 0.50 22.95 O +HETATM 3507 H1 HOH A3041 -35.336 -6.529 -20.218 1.00 0.00 H +HETATM 3508 H2 HOH A3041 -35.207 -8.084 -20.710 1.00 0.00 H +HETATM 3509 O HOH A3042 -28.282 -2.542 -24.553 1.00 35.67 O +HETATM 3510 H1 HOH A3042 -28.100 -1.622 -24.200 1.00 0.00 H +HETATM 3511 H2 HOH A3042 -27.504 -2.845 -25.107 1.00 0.00 H +HETATM 3512 O HOH A3043 -27.417 0.140 -23.407 1.00 44.03 O +HETATM 3513 H1 HOH A3043 -26.641 -0.382 -23.049 1.00 0.00 H +HETATM 3514 H2 HOH A3043 -27.385 1.073 -23.047 1.00 0.00 H +HETATM 3515 O HOH A3044 -27.906 -9.101 -30.055 1.00 23.41 O +HETATM 3516 H1 HOH A3044 -28.857 -8.968 -29.771 1.00 0.00 H +HETATM 3517 H2 HOH A3044 -27.398 -8.247 -29.926 1.00 0.00 H +HETATM 3518 O HOH A3045 -17.827 -6.123 -33.544 1.00 29.80 O +HETATM 3519 H1 HOH A3045 -17.572 -5.943 -32.594 1.00 0.00 H +HETATM 3520 H2 HOH A3045 -17.000 -6.272 -34.087 1.00 0.00 H +HETATM 3521 O HOH A3046 -17.074 -6.933 -28.621 1.00 19.19 O +HETATM 3522 H1 HOH A3046 -16.588 -6.116 -28.304 1.00 0.00 H +HETATM 3523 H2 HOH A3046 -16.408 -7.652 -28.836 1.00 0.00 H +HETATM 3524 O HOH A3047 -25.539 -2.090 -31.382 1.00 25.44 O +HETATM 3525 H1 HOH A3047 -25.860 -1.645 -32.222 1.00 0.00 H +HETATM 3526 H2 HOH A3047 -26.133 -1.825 -30.621 1.00 0.00 H +HETATM 3527 O HOH A3048 -28.680 -3.436 -29.442 1.00 34.68 O +HETATM 3528 H1 HOH A3048 -28.886 -4.345 -29.811 1.00 0.00 H +HETATM 3529 H2 HOH A3048 -29.128 -3.331 -28.551 1.00 0.00 H +HETATM 3530 O HOH A3049 -22.786 -3.103 -32.625 1.00 27.61 O +HETATM 3531 H1 HOH A3049 -23.253 -3.979 -32.759 1.00 0.00 H +HETATM 3532 H2 HOH A3049 -23.431 -2.441 -32.241 1.00 0.00 H +HETATM 3533 O HOH A3050 -26.546 -0.775 -33.820 1.00 37.63 O +HETATM 3534 H1 HOH A3050 -27.080 -1.518 -34.235 1.00 0.00 H +HETATM 3535 H2 HOH A3050 -26.863 0.102 -34.181 1.00 0.00 H +HETATM 3536 O HOH A3051 -26.442 -6.298 -37.468 1.00 53.98 O +HETATM 3537 H1 HOH A3051 -25.843 -6.929 -36.972 1.00 0.00 H +HETATM 3538 H2 HOH A3051 -26.915 -5.704 -36.816 1.00 0.00 H +HETATM 3539 O HOH A3052 -21.955 -6.637 -40.825 1.00 24.59 O +HETATM 3540 H1 HOH A3052 -22.157 -7.586 -40.576 1.00 0.00 H +HETATM 3541 H2 HOH A3052 -22.699 -6.274 -41.385 1.00 0.00 H +HETATM 3542 O HOH A3056 -20.379 -11.497 -35.092 0.50 16.76 O +HETATM 3543 H1 HOH A3056 -20.113 -11.010 -35.924 1.00 0.00 H +HETATM 3544 H2 HOH A3056 -20.272 -12.483 -35.237 1.00 0.00 H +HETATM 3545 O HOH A3057 -27.477 -14.231 -40.431 1.00 33.49 O +HETATM 3546 H1 HOH A3057 -26.729 -13.664 -40.083 1.00 0.00 H +HETATM 3547 H2 HOH A3057 -28.223 -14.246 -39.761 1.00 0.00 H +HETATM 3548 O HOH A3058 -24.866 -13.222 -32.972 1.00 16.74 O +HETATM 3549 H1 HOH A3058 -25.430 -12.482 -32.602 1.00 0.00 H +HETATM 3550 H2 HOH A3058 -24.576 -12.985 -33.902 1.00 0.00 H +HETATM 3551 O HOH A3059 -20.202 -14.492 -35.544 1.00 28.29 O +HETATM 3552 H1 HOH A3059 -19.817 -15.008 -34.776 1.00 0.00 H +HETATM 3553 H2 HOH A3059 -21.204 -14.508 -35.487 1.00 0.00 H +HETATM 3554 O HOH A3060 -29.497 -14.121 -38.279 1.00 30.78 O +HETATM 3555 H1 HOH A3060 -30.047 -14.671 -37.645 1.00 0.00 H +HETATM 3556 H2 HOH A3060 -29.430 -13.185 -37.931 1.00 0.00 H +HETATM 3557 O HOH A3061 -30.790 -10.057 -39.092 1.00 38.55 O +HETATM 3558 H1 HOH A3061 -30.189 -10.563 -38.471 1.00 0.00 H +HETATM 3559 H2 HOH A3061 -31.074 -9.202 -38.657 1.00 0.00 H +HETATM 3560 O HOH A3062 -29.313 -17.693 -35.141 1.00 25.35 O +HETATM 3561 H1 HOH A3062 -28.996 -18.304 -35.869 1.00 0.00 H +HETATM 3562 H2 HOH A3062 -28.605 -17.012 -34.948 1.00 0.00 H +HETATM 3563 O HOH A3063 -31.036 -15.603 -36.287 1.00 36.79 O +HETATM 3564 H1 HOH A3063 -31.976 -15.931 -36.413 1.00 0.00 H +HETATM 3565 H2 HOH A3063 -30.501 -16.305 -35.813 1.00 0.00 H +HETATM 3566 O HOH A3064 -28.831 -19.470 -37.460 1.00 38.94 O +HETATM 3567 H1 HOH A3064 -29.426 -19.071 -38.159 1.00 0.00 H +HETATM 3568 H2 HOH A3064 -29.298 -20.245 -37.028 1.00 0.00 H +HETATM 3569 O HOH A3067 -26.862 -19.405 -29.910 1.00 23.10 O +HETATM 3570 H1 HOH A3067 -26.214 -19.076 -30.601 1.00 0.00 H +HETATM 3571 H2 HOH A3067 -27.795 -19.196 -30.208 1.00 0.00 H +HETATM 3572 O HOH A3068 -26.728 -11.161 -31.755 1.00 15.72 O +HETATM 3573 H1 HOH A3068 -27.051 -10.375 -31.222 1.00 0.00 H +HETATM 3574 H2 HOH A3068 -27.501 -11.774 -31.935 1.00 0.00 H +HETATM 3575 O HOH A3069 -29.408 -6.115 -30.493 1.00 38.70 O +HETATM 3576 H1 HOH A3069 -29.926 -6.914 -30.180 1.00 0.00 H +HETATM 3577 H2 HOH A3069 -29.862 -5.720 -31.293 1.00 0.00 H +HETATM 3578 O HOH A3070 -32.174 -7.688 -32.530 1.00 40.22 O +HETATM 3579 H1 HOH A3070 -32.823 -7.496 -33.268 1.00 0.00 H +HETATM 3580 H2 HOH A3070 -32.184 -6.930 -31.875 1.00 0.00 H +HETATM 3581 O HOH A3071 -35.701 -8.506 -27.731 1.00 24.75 O +HETATM 3582 H1 HOH A3071 -36.637 -8.273 -27.465 1.00 0.00 H +HETATM 3583 H2 HOH A3071 -35.638 -9.493 -27.894 1.00 0.00 H +HETATM 3584 O HOH A3072 -30.034 -3.502 -26.783 1.00 28.47 O +HETATM 3585 H1 HOH A3072 -29.541 -3.117 -26.001 1.00 0.00 H +HETATM 3586 H2 HOH A3072 -30.638 -4.235 -26.465 1.00 0.00 H +HETATM 3587 O HOH A3073 -37.593 -9.370 -19.260 0.50 25.69 O +HETATM 3588 H1 HOH A3073 -37.026 -8.596 -19.548 1.00 0.00 H +HETATM 3589 H2 HOH A3073 -37.785 -9.951 -20.052 1.00 0.00 H +HETATM 3590 O HOH A3074 -39.322 -8.174 -26.877 1.00 48.21 O +HETATM 3591 H1 HOH A3074 -39.379 -8.959 -27.497 1.00 0.00 H +HETATM 3592 H2 HOH A3074 -40.234 -7.772 -26.768 1.00 0.00 H +HETATM 3593 O HOH A3075 -37.392 -11.706 -15.184 1.00 39.59 O +HETATM 3594 H1 HOH A3075 -37.125 -10.951 -14.582 1.00 0.00 H +HETATM 3595 H2 HOH A3075 -36.574 -12.219 -15.450 1.00 0.00 H +HETATM 3596 O HOH A3076 -39.226 -14.775 -22.093 1.00 30.82 O +HETATM 3597 H1 HOH A3076 -38.786 -15.165 -22.904 1.00 0.00 H +HETATM 3598 H2 HOH A3076 -38.893 -15.246 -21.274 1.00 0.00 H +HETATM 3599 O HOH A3077 -39.899 -17.858 -19.157 1.00 51.89 O +HETATM 3600 H1 HOH A3077 -39.172 -17.495 -19.742 1.00 0.00 H +HETATM 3601 H2 HOH A3077 -39.732 -18.831 -18.985 1.00 0.00 H +HETATM 3602 O HOH A3078 -40.400 -16.178 -16.727 1.00 37.09 O +HETATM 3603 H1 HOH A3078 -40.180 -16.655 -17.580 1.00 0.00 H +HETATM 3604 H2 HOH A3078 -39.587 -15.698 -16.393 1.00 0.00 H +HETATM 3605 O HOH A3079 -35.850 -13.199 -12.236 1.00 37.36 O +HETATM 3606 H1 HOH A3079 -35.431 -13.831 -11.581 1.00 0.00 H +HETATM 3607 H2 HOH A3079 -35.588 -13.461 -13.167 1.00 0.00 H +HETATM 3608 O HOH A3080 -38.284 -14.622 -15.251 1.00 34.36 O +HETATM 3609 H1 HOH A3080 -38.096 -13.652 -15.089 1.00 0.00 H +HETATM 3610 H2 HOH A3080 -38.188 -15.127 -14.390 1.00 0.00 H +HETATM 3611 O HOH A3081 -37.814 -16.058 -12.661 1.00 26.27 O +HETATM 3612 H1 HOH A3081 -36.855 -16.326 -12.554 1.00 0.00 H +HETATM 3613 H2 HOH A3081 -38.111 -15.554 -11.850 1.00 0.00 H +HETATM 3614 O HOH A3082 -35.597 -18.439 -10.145 1.00 31.90 O +HETATM 3615 H1 HOH A3082 -35.339 -17.864 -10.925 1.00 0.00 H +HETATM 3616 H2 HOH A3082 -36.511 -18.814 -10.298 1.00 0.00 H +HETATM 3617 O HOH A3083 -34.898 -14.929 -10.000 1.00 44.04 O +HETATM 3618 H1 HOH A3083 -35.597 -15.199 -9.337 1.00 0.00 H +HETATM 3619 H2 HOH A3083 -33.990 -15.075 -9.602 1.00 0.00 H +HETATM 3620 O HOH A3084 -28.678 -19.156 -12.106 1.00 15.51 O +HETATM 3621 H1 HOH A3084 -28.905 -19.543 -13.002 1.00 0.00 H +HETATM 3622 H2 HOH A3084 -28.051 -19.771 -11.627 1.00 0.00 H +HETATM 3623 O HOH A3085 -35.863 -22.256 -8.812 1.00 31.85 O +HETATM 3624 H1 HOH A3085 -35.932 -21.905 -7.878 1.00 0.00 H +HETATM 3625 H2 HOH A3085 -36.762 -22.575 -9.115 1.00 0.00 H +HETATM 3626 O HOH A3086 -28.600 -23.063 -12.465 1.00 29.79 O +HETATM 3627 H1 HOH A3086 -28.151 -22.530 -11.746 1.00 0.00 H +HETATM 3628 H2 HOH A3086 -28.199 -22.829 -13.352 1.00 0.00 H +HETATM 3629 O HOH A3087 -17.840 -14.040 -4.108 1.00 42.46 O +HETATM 3630 H1 HOH A3087 -17.238 -13.245 -4.016 1.00 0.00 H +HETATM 3631 H2 HOH A3087 -18.021 -14.208 -5.078 1.00 0.00 H +HETATM 3632 O HOH A3088 -16.022 -18.736 -1.992 1.00 45.87 O +HETATM 3633 H1 HOH A3088 -16.040 -17.784 -2.304 1.00 0.00 H +HETATM 3634 H2 HOH A3088 -15.250 -19.209 -2.419 1.00 0.00 H +HETATM 3635 O HOH A3089 -13.300 -25.516 -1.200 1.00 35.93 O +HETATM 3636 H1 HOH A3089 -14.206 -25.241 -0.871 1.00 0.00 H +HETATM 3637 H2 HOH A3089 -13.369 -26.400 -1.664 1.00 0.00 H +HETATM 3638 O HOH A3090 -13.692 -28.184 -5.147 0.50 31.00 O +HETATM 3639 H1 HOH A3090 -13.390 -28.142 -4.192 1.00 0.00 H +HETATM 3640 H2 HOH A3090 -14.039 -29.102 -5.343 1.00 0.00 H +HETATM 3641 O HOH A3091 -6.416 -22.887 -3.200 1.00 34.26 O +HETATM 3642 H1 HOH A3091 -7.253 -22.650 -3.697 1.00 0.00 H +HETATM 3643 H2 HOH A3091 -6.652 -23.156 -2.264 1.00 0.00 H +HETATM 3644 O HOH A3092 -9.434 -27.965 -9.519 1.00 40.90 O +HETATM 3645 H1 HOH A3092 -10.180 -27.432 -9.925 1.00 0.00 H +HETATM 3646 H2 HOH A3092 -9.230 -28.749 -10.106 1.00 0.00 H +HETATM 3647 O HOH A3093 -12.390 -27.126 -7.562 0.50 31.20 O +HETATM 3648 H1 HOH A3093 -13.104 -26.932 -8.236 1.00 0.00 H +HETATM 3649 H2 HOH A3093 -12.817 -27.456 -6.717 1.00 0.00 H +HETATM 3650 O HOH A3094 -9.248 -19.743 -9.672 1.00 33.03 O +HETATM 3651 H1 HOH A3094 -9.563 -19.613 -8.730 1.00 0.00 H +HETATM 3652 H2 HOH A3094 -9.277 -18.868 -10.157 1.00 0.00 H +HETATM 3653 O HOH A3095 -10.528 -12.559 -0.031 1.00 41.03 O +HETATM 3654 H1 HOH A3095 -10.604 -11.759 -0.630 1.00 0.00 H +HETATM 3655 H2 HOH A3095 -10.809 -12.306 0.896 1.00 0.00 H +HETATM 3656 O HOH A3096 -4.122 -20.970 -3.054 1.00 31.62 O +HETATM 3657 H1 HOH A3096 -4.825 -21.683 -3.039 1.00 0.00 H +HETATM 3658 H2 HOH A3096 -4.561 -20.071 -3.074 1.00 0.00 H +HETATM 3659 O HOH A3097 -4.738 -17.004 -1.178 1.00 38.48 O +HETATM 3660 H1 HOH A3097 -5.147 -17.319 -2.036 1.00 0.00 H +HETATM 3661 H2 HOH A3097 -5.188 -17.459 -0.409 1.00 0.00 H +HETATM 3662 O HOH A3098 -7.376 -23.509 -0.460 1.00 47.63 O +HETATM 3663 H1 HOH A3098 -7.678 -22.674 0.010 1.00 0.00 H +HETATM 3664 H2 HOH A3098 -7.007 -24.150 0.213 1.00 0.00 H +HETATM 3665 O HOH A3099 -2.921 -19.649 -7.849 1.00 21.09 O +HETATM 3666 H1 HOH A3099 -3.754 -19.120 -7.679 1.00 0.00 H +HETATM 3667 H2 HOH A3099 -2.766 -20.280 -7.086 1.00 0.00 H +HETATM 3668 O HOH A3100 -8.872 -26.094 -12.789 1.00 43.67 O +HETATM 3669 H1 HOH A3100 -8.853 -26.402 -13.744 1.00 0.00 H +HETATM 3670 H2 HOH A3100 -9.824 -25.992 -12.494 1.00 0.00 H +HETATM 3671 O HOH A3101 -8.961 -22.258 -11.645 1.00 38.02 O +HETATM 3672 H1 HOH A3101 -8.834 -21.276 -11.502 1.00 0.00 H +HETATM 3673 H2 HOH A3101 -8.869 -22.467 -12.621 1.00 0.00 H +HETATM 3674 O HOH A3102 -5.830 -13.643 -10.276 1.00 17.85 O +HETATM 3675 H1 HOH A3102 -6.187 -12.708 -10.254 1.00 0.00 H +HETATM 3676 H2 HOH A3102 -6.083 -14.117 -9.431 1.00 0.00 H +HETATM 3677 O HOH A3103 -5.111 -10.768 -3.852 1.00 23.03 O +HETATM 3678 H1 HOH A3103 -5.391 -10.743 -2.891 1.00 0.00 H +HETATM 3679 H2 HOH A3103 -4.694 -11.657 -4.052 1.00 0.00 H +HETATM 3680 O HOH A3104 -3.587 -14.232 -1.421 1.00 48.93 O +HETATM 3681 H1 HOH A3104 -4.079 -15.091 -1.264 1.00 0.00 H +HETATM 3682 H2 HOH A3104 -3.814 -13.883 -2.331 1.00 0.00 H +HETATM 3683 O HOH A3105 -8.591 -14.962 -0.059 1.00 37.29 O +HETATM 3684 H1 HOH A3105 -9.226 -14.189 -0.003 1.00 0.00 H +HETATM 3685 H2 HOH A3105 -8.735 -15.568 0.724 1.00 0.00 H +HETATM 3686 O HOH A3106 0.456 -14.965 -3.555 1.00 35.14 O +HETATM 3687 H1 HOH A3106 -0.029 -15.264 -2.731 1.00 0.00 H +HETATM 3688 H2 HOH A3106 -0.139 -15.078 -4.353 1.00 0.00 H +HETATM 3689 O HOH A3107 -0.418 -18.632 -9.096 1.00 35.68 O +HETATM 3690 H1 HOH A3107 -1.158 -18.900 -8.475 1.00 0.00 H +HETATM 3691 H2 HOH A3107 0.173 -17.962 -8.643 1.00 0.00 H +HETATM 3692 O HOH A3108 4.270 -14.726 -11.339 1.00 32.25 O +HETATM 3693 H1 HOH A3108 4.726 -13.833 -11.382 1.00 0.00 H +HETATM 3694 H2 HOH A3108 4.557 -15.204 -10.509 1.00 0.00 H +HETATM 3695 O HOH A3109 3.469 -13.515 -14.223 1.00 25.87 O +HETATM 3696 H1 HOH A3109 4.135 -14.203 -13.931 1.00 0.00 H +HETATM 3697 H2 HOH A3109 3.614 -12.673 -13.694 1.00 0.00 H +HETATM 3698 O HOH A3110 2.072 -16.887 -15.894 1.00 42.81 O +HETATM 3699 H1 HOH A3110 1.534 -16.377 -16.568 1.00 0.00 H +HETATM 3700 H2 HOH A3110 3.032 -16.899 -16.177 1.00 0.00 H +HETATM 3701 O HOH A3111 -10.720 -6.467 -5.352 1.00 33.88 O +HETATM 3702 H1 HOH A3111 -10.948 -6.844 -6.254 1.00 0.00 H +HETATM 3703 H2 HOH A3111 -10.555 -5.484 -5.436 1.00 0.00 H +HETATM 3704 O HOH A3112 -12.417 -9.029 -4.191 1.00 29.28 O +HETATM 3705 H1 HOH A3112 -13.378 -9.226 -4.392 1.00 0.00 H +HETATM 3706 H2 HOH A3112 -12.211 -8.083 -4.446 1.00 0.00 H +HETATM 3707 O HOH A3113 -6.607 -10.942 -1.263 1.00 40.29 O +HETATM 3708 H1 HOH A3113 -6.734 -11.818 -0.796 1.00 0.00 H +HETATM 3709 H2 HOH A3113 -6.471 -10.221 -0.582 1.00 0.00 H +HETATM 3710 O HOH A3114 -10.938 -9.889 -1.650 1.00 37.55 O +HETATM 3711 H1 HOH A3114 -11.613 -9.651 -2.352 1.00 0.00 H +HETATM 3712 H2 HOH A3114 -10.974 -9.212 -0.914 1.00 0.00 H +HETATM 3713 O HOH A3115 5.185 -11.986 -8.117 1.00 30.50 O +HETATM 3714 H1 HOH A3115 4.908 -12.079 -7.157 1.00 0.00 H +HETATM 3715 H2 HOH A3115 4.385 -11.759 -8.673 1.00 0.00 H +HETATM 3716 O HOH A3116 2.469 -18.416 -10.733 1.00 43.95 O +HETATM 3717 H1 HOH A3116 3.201 -18.927 -10.282 1.00 0.00 H +HETATM 3718 H2 HOH A3116 2.126 -17.709 -10.108 1.00 0.00 H +HETATM 3719 O HOH A3117 3.513 -16.736 -4.645 1.00 45.06 O +HETATM 3720 H1 HOH A3117 3.143 -16.876 -5.567 1.00 0.00 H +HETATM 3721 H2 HOH A3117 3.464 -15.763 -4.412 1.00 0.00 H +HETATM 3722 O HOH A3118 0.128 -5.835 -4.203 1.00 29.35 O +HETATM 3723 H1 HOH A3118 -0.554 -5.990 -4.920 1.00 0.00 H +HETATM 3724 H2 HOH A3118 0.023 -6.529 -3.487 1.00 0.00 H +HETATM 3725 O HOH A3119 -3.863 -8.237 -4.892 1.00 37.25 O +HETATM 3726 H1 HOH A3119 -4.232 -9.068 -4.473 1.00 0.00 H +HETATM 3727 H2 HOH A3119 -3.316 -8.483 -5.693 1.00 0.00 H +HETATM 3728 O HOH A3120 6.720 -9.378 -7.623 1.00 45.69 O +HETATM 3729 H1 HOH A3120 6.249 -8.642 -8.111 1.00 0.00 H +HETATM 3730 H2 HOH A3120 6.328 -10.260 -7.892 1.00 0.00 H +HETATM 3731 O HOH A3121 4.616 -3.754 -6.760 1.00 44.22 O +HETATM 3732 H1 HOH A3121 4.885 -4.596 -7.231 1.00 0.00 H +HETATM 3733 H2 HOH A3121 5.405 -3.377 -6.275 1.00 0.00 H +HETATM 3734 O HOH A3122 7.007 -9.305 -4.565 1.00 49.22 O +HETATM 3735 H1 HOH A3122 6.085 -9.476 -4.208 1.00 0.00 H +HETATM 3736 H2 HOH A3122 6.988 -9.342 -5.566 1.00 0.00 H +HETATM 3737 O HOH A3123 4.427 -12.102 -5.349 1.00 43.87 O +HETATM 3738 H1 HOH A3123 4.427 -11.250 -4.817 1.00 0.00 H +HETATM 3739 H2 HOH A3123 4.017 -12.833 -4.800 1.00 0.00 H +HETATM 3740 O HOH A3124 3.092 -13.842 -3.464 1.00 45.81 O +HETATM 3741 H1 HOH A3124 2.153 -14.195 -3.473 1.00 0.00 H +HETATM 3742 H2 HOH A3124 3.248 -13.333 -2.617 1.00 0.00 H +HETATM 3743 O HOH A3125 0.369 -7.579 -1.755 1.00 37.52 O +HETATM 3744 H1 HOH A3125 0.680 -6.954 -1.040 1.00 0.00 H +HETATM 3745 H2 HOH A3125 1.136 -8.158 -2.047 1.00 0.00 H +HETATM 3746 O HOH A3126 3.888 -4.673 -15.042 1.00 23.01 O +HETATM 3747 H1 HOH A3126 4.184 -5.160 -14.218 1.00 0.00 H +HETATM 3748 H2 HOH A3126 3.063 -4.144 -14.836 1.00 0.00 H +HETATM 3749 O HOH A3127 7.393 -5.315 -11.819 1.00 27.12 O +HETATM 3750 H1 HOH A3127 6.547 -5.533 -12.308 1.00 0.00 H +HETATM 3751 H2 HOH A3127 7.853 -6.167 -11.559 1.00 0.00 H +HETATM 3752 O HOH A3128 0.844 -1.465 -16.548 1.00 23.04 O +HETATM 3753 H1 HOH A3128 1.042 -2.111 -15.808 1.00 0.00 H +HETATM 3754 H2 HOH A3128 0.236 -0.747 -16.207 1.00 0.00 H +HETATM 3755 O HOH A3129 -2.608 -2.267 -15.427 1.00 18.59 O +HETATM 3756 H1 HOH A3129 -2.771 -3.168 -15.834 1.00 0.00 H +HETATM 3757 H2 HOH A3129 -3.169 -2.168 -14.604 1.00 0.00 H +HETATM 3758 O HOH A3130 5.954 -3.256 -10.195 1.00 17.49 O +HETATM 3759 H1 HOH A3130 6.439 -3.970 -10.704 1.00 0.00 H +HETATM 3760 H2 HOH A3130 6.618 -2.615 -9.809 1.00 0.00 H +HETATM 3761 O HOH A3131 1.826 1.314 -5.491 1.00 36.55 O +HETATM 3762 H1 HOH A3131 2.156 0.553 -4.930 1.00 0.00 H +HETATM 3763 H2 HOH A3131 1.464 0.957 -6.353 1.00 0.00 H +HETATM 3764 O HOH A3132 -1.133 0.297 -15.012 1.00 20.79 O +HETATM 3765 H1 HOH A3132 -1.744 -0.493 -15.093 1.00 0.00 H +HETATM 3766 H2 HOH A3132 -0.879 0.424 -14.051 1.00 0.00 H +HETATM 3767 O HOH A3133 -5.266 -4.425 -6.887 1.00 21.26 O +HETATM 3768 H1 HOH A3133 -4.811 -3.945 -6.134 1.00 0.00 H +HETATM 3769 H2 HOH A3133 -5.791 -5.193 -6.520 1.00 0.00 H +HETATM 3770 O HOH A3134 -3.897 -3.233 -4.508 1.00 40.81 O +HETATM 3771 H1 HOH A3134 -3.242 -2.718 -5.064 1.00 0.00 H +HETATM 3772 H2 HOH A3134 -3.559 -3.295 -3.569 1.00 0.00 H +HETATM 3773 O HOH A3135 5.296 -1.674 -3.331 1.00 47.38 O +HETATM 3774 H1 HOH A3135 4.358 -1.538 -3.656 1.00 0.00 H +HETATM 3775 H2 HOH A3135 5.842 -0.864 -3.545 1.00 0.00 H +HETATM 3776 O HOH A3136 -7.716 -3.526 -9.584 1.00 21.18 O +HETATM 3777 H1 HOH A3136 -8.214 -2.665 -9.687 1.00 0.00 H +HETATM 3778 H2 HOH A3136 -7.573 -3.713 -8.611 1.00 0.00 H +HETATM 3779 O HOH A3137 -5.508 -2.105 -19.020 1.00 25.19 O +HETATM 3780 H1 HOH A3137 -5.734 -2.260 -19.985 1.00 0.00 H +HETATM 3781 H2 HOH A3137 -5.768 -1.170 -18.765 1.00 0.00 H +HETATM 3782 O HOH A3138 -9.533 -2.277 -12.831 0.50 20.72 O +HETATM 3783 H1 HOH A3138 -10.000 -3.090 -12.480 1.00 0.00 H +HETATM 3784 H2 HOH A3138 -10.057 -1.461 -12.586 1.00 0.00 H +HETATM 3785 O HOH A3139 -12.745 -5.036 -8.737 1.00 17.08 O +HETATM 3786 H1 HOH A3139 -12.293 -5.872 -8.417 1.00 0.00 H +HETATM 3787 H2 HOH A3139 -12.408 -4.806 -9.650 1.00 0.00 H +HETATM 3788 O HOH A3140 -8.616 -1.333 -20.156 1.00 25.42 O +HETATM 3789 H1 HOH A3140 -9.292 -1.090 -20.855 1.00 0.00 H +HETATM 3790 H2 HOH A3140 -7.816 -1.742 -20.600 1.00 0.00 H +HETATM 3791 O HOH A3141 -13.274 -3.980 -18.430 1.00 21.60 O +HETATM 3792 H1 HOH A3141 -14.108 -4.239 -17.936 1.00 0.00 H +HETATM 3793 H2 HOH A3141 -13.517 -3.712 -19.366 1.00 0.00 H +HETATM 3794 O HOH A3142 -6.302 0.583 -18.082 1.00 51.81 O +HETATM 3795 H1 HOH A3142 -7.028 1.116 -18.517 1.00 0.00 H +HETATM 3796 H2 HOH A3142 -5.716 1.193 -17.549 1.00 0.00 H +HETATM 3797 O HOH A3143 -15.172 -3.814 -14.309 1.00 22.03 O +HETATM 3798 H1 HOH A3143 -14.423 -3.257 -13.949 1.00 0.00 H +HETATM 3799 H2 HOH A3143 -16.008 -3.262 -14.340 1.00 0.00 H +HETATM 3800 O HOH A3144 -15.810 -4.628 -17.215 1.00 34.22 O +HETATM 3801 H1 HOH A3144 -16.703 -4.944 -17.541 1.00 0.00 H +HETATM 3802 H2 HOH A3144 -15.846 -4.496 -16.223 1.00 0.00 H +HETATM 3803 O HOH A3145 -14.508 -22.068 -21.772 1.00 15.08 O +HETATM 3804 H1 HOH A3145 -13.537 -21.969 -22.000 1.00 0.00 H +HETATM 3805 H2 HOH A3145 -14.813 -21.262 -21.261 1.00 0.00 H +HETATM 3806 O HOH A3146 -22.151 -20.611 -20.892 1.00 22.22 O +HETATM 3807 H1 HOH A3146 -23.036 -20.176 -20.708 1.00 0.00 H +HETATM 3808 H2 HOH A3146 -22.275 -21.601 -20.956 1.00 0.00 H +HETATM 3809 O HOH A3147 -23.418 -24.086 -22.014 1.00 26.93 O +HETATM 3810 H1 HOH A3147 -23.690 -24.013 -22.975 1.00 0.00 H +HETATM 3811 H2 HOH A3147 -22.459 -23.812 -21.922 1.00 0.00 H +HETATM 3812 O HOH A3148 -21.878 -28.853 -23.912 1.00 57.85 O +HETATM 3813 H1 HOH A3148 -21.309 -28.375 -23.240 1.00 0.00 H +HETATM 3814 H2 HOH A3148 -21.538 -29.785 -24.034 1.00 0.00 H +HETATM 3815 O HOH A3149 -21.394 -27.374 -19.361 1.00 27.47 O +HETATM 3816 H1 HOH A3149 -22.333 -27.472 -19.023 1.00 0.00 H +HETATM 3817 H2 HOH A3149 -21.407 -27.266 -20.356 1.00 0.00 H +HETATM 3818 O HOH A3150 -19.158 -29.141 -18.620 1.00 28.84 O +HETATM 3819 H1 HOH A3150 -19.925 -28.548 -18.876 1.00 0.00 H +HETATM 3820 H2 HOH A3150 -19.313 -30.059 -18.984 1.00 0.00 H +HETATM 3821 O AHOH A3151 -11.634 -20.453 -11.551 0.50 16.42 O +HETATM 3822 O BHOH A3151 -10.226 -20.702 -12.235 0.50 20.59 O +HETATM 3823 H1 AHOH A3151 -11.300 -19.538 -11.783 0.50 0.00 H +HETATM 3824 H1 BHOH A3151 -9.592 -20.066 -11.600 0.50 0.00 H +HETATM 3825 H2 AHOH A3151 -11.079 -20.829 -10.808 0.50 0.00 H +HETATM 3826 H2 BHOH A3151 -10.860 -21.338 -11.600 0.50 0.00 H +HETATM 3827 O HOH A3152 -6.103 -23.327 -13.235 1.00 44.06 O +HETATM 3828 H1 HOH A3152 -6.998 -23.474 -13.659 1.00 0.00 H +HETATM 3829 H2 HOH A3152 -5.419 -23.170 -13.949 1.00 0.00 H +HETATM 3830 O HOH A3153 -11.054 -26.028 -25.390 1.00 39.39 O +HETATM 3831 H1 HOH A3153 -10.560 -25.156 -25.420 1.00 0.00 H +HETATM 3832 H2 HOH A3153 -11.220 -26.281 -24.435 1.00 0.00 H +HETATM 3833 O HOH A3154 -12.415 -29.216 -23.349 1.00 51.65 O +HETATM 3834 H1 HOH A3154 -12.115 -28.291 -23.110 1.00 0.00 H +HETATM 3835 H2 HOH A3154 -13.333 -29.175 -23.744 1.00 0.00 H +HETATM 3836 O HOH A3155 -13.611 -29.418 -18.877 1.00 37.52 O +HETATM 3837 H1 HOH A3155 -13.280 -28.945 -19.695 1.00 0.00 H +HETATM 3838 H2 HOH A3155 -14.346 -30.047 -19.133 1.00 0.00 H +HETATM 3839 O HOH A3156 -12.358 -19.304 -24.053 1.00 15.26 O +HETATM 3840 H1 HOH A3156 -12.129 -20.108 -23.502 1.00 0.00 H +HETATM 3841 H2 HOH A3156 -13.053 -19.551 -24.729 1.00 0.00 H +HETATM 3842 O HOH A3157 -11.413 -24.316 -28.358 1.00 27.60 O +HETATM 3843 H1 HOH A3157 -12.037 -25.099 -28.313 1.00 0.00 H +HETATM 3844 H2 HOH A3157 -11.120 -24.075 -27.432 1.00 0.00 H +HETATM 3845 O HOH A3158 -12.673 -20.737 -34.853 1.00 25.13 O +HETATM 3846 H1 HOH A3158 -12.419 -20.650 -35.816 1.00 0.00 H +HETATM 3847 H2 HOH A3158 -12.537 -21.685 -34.558 1.00 0.00 H +HETATM 3848 O HOH A3159 -15.506 -17.039 -33.090 1.00 26.85 O +HETATM 3849 H1 HOH A3159 -14.685 -17.612 -33.055 1.00 0.00 H +HETATM 3850 H2 HOH A3159 -15.581 -16.619 -33.994 1.00 0.00 H +HETATM 3851 O HOH A3160 -5.005 -19.356 -32.415 1.00 28.54 O +HETATM 3852 H1 HOH A3160 -5.606 -18.555 -32.397 1.00 0.00 H +HETATM 3853 H2 HOH A3160 -5.417 -20.093 -31.876 1.00 0.00 H +HETATM 3854 O HOH A3161 -3.408 -22.469 -30.980 1.00 41.28 O +HETATM 3855 H1 HOH A3161 -4.369 -22.190 -30.989 1.00 0.00 H +HETATM 3856 H2 HOH A3161 -2.850 -21.725 -30.608 1.00 0.00 H +HETATM 3857 O HOH A3162 -10.762 -23.679 -31.255 1.00 22.93 O +HETATM 3858 H1 HOH A3162 -11.469 -23.749 -31.960 1.00 0.00 H +HETATM 3859 H2 HOH A3162 -11.126 -24.008 -30.382 1.00 0.00 H +HETATM 3860 O HOH A3165 -11.534 -15.512 -32.606 1.00 34.27 O +HETATM 3861 H1 HOH A3165 -12.285 -14.870 -32.773 1.00 0.00 H +HETATM 3862 H2 HOH A3165 -11.825 -16.436 -32.859 1.00 0.00 H +HETATM 3863 O HOH A3167 -13.746 -13.561 -33.185 1.00 37.08 O +HETATM 3864 H1 HOH A3167 -13.551 -12.756 -32.620 1.00 0.00 H +HETATM 3865 H2 HOH A3167 -13.610 -13.329 -34.149 1.00 0.00 H +HETATM 3866 O HOH A3168 -26.094 -13.799 -0.896 1.00 47.64 O +HETATM 3867 H1 HOH A3168 -27.007 -14.165 -1.083 1.00 0.00 H +HETATM 3868 H2 HOH A3168 -26.107 -12.803 -1.005 1.00 0.00 H +HETATM 3869 O HOH A3169 -34.123 -17.331 -3.059 1.00 36.91 O +HETATM 3870 H1 HOH A3169 -33.290 -17.545 -2.542 1.00 0.00 H +HETATM 3871 H2 HOH A3169 -34.821 -16.986 -2.431 1.00 0.00 H +HETATM 3872 O HOH A3170 -33.921 -22.247 -2.941 1.00 29.94 O +HETATM 3873 H1 HOH A3170 -34.169 -21.483 -3.540 1.00 0.00 H +HETATM 3874 H2 HOH A3170 -34.752 -22.662 -2.571 1.00 0.00 H +HETATM 3875 O HOH A3171 -32.678 -12.270 0.084 1.00 40.80 O +HETATM 3876 H1 HOH A3171 -31.924 -12.251 -0.575 1.00 0.00 H +HETATM 3877 H2 HOH A3171 -32.328 -12.536 0.983 1.00 0.00 H +HETATM 3878 O HOH A3172 -1.745 -20.216 -29.856 1.00 33.92 O +HETATM 3879 H1 HOH A3172 -1.529 -19.678 -30.671 1.00 0.00 H +HETATM 3880 H2 HOH A3172 -0.906 -20.625 -29.495 1.00 0.00 H +HETATM 3881 O HOH A3173 -26.119 -0.882 -11.029 1.00 22.21 O +HETATM 3882 H1 HOH A3173 -27.046 -1.189 -10.796 1.00 0.00 H +HETATM 3883 H2 HOH A3173 -26.144 0.086 -11.279 1.00 0.00 H +HETATM 3884 O HOH A3174 -31.146 -1.372 -12.345 1.00 39.24 O +HETATM 3885 H1 HOH A3174 -31.722 -0.564 -12.224 1.00 0.00 H +HETATM 3886 H2 HOH A3174 -30.850 -1.427 -13.303 1.00 0.00 H +HETATM 3887 O HOH A3175 -34.651 -4.892 -19.383 1.00 32.57 O +HETATM 3888 H1 HOH A3175 -35.115 -4.007 -19.326 1.00 0.00 H +HETATM 3889 H2 HOH A3175 -34.430 -5.209 -18.457 1.00 0.00 H +HETATM 3890 O HOH A3176 -22.870 -0.673 -21.739 1.00 54.49 O +HETATM 3891 H1 HOH A3176 -22.779 -0.749 -20.744 1.00 0.00 H +HETATM 3892 H2 HOH A3176 -23.759 -1.038 -22.020 1.00 0.00 H +HETATM 3893 O HOH A3177 -17.732 -2.272 -14.677 1.00 40.07 O +HETATM 3894 H1 HOH A3177 -18.089 -3.181 -14.902 1.00 0.00 H +HETATM 3895 H2 HOH A3177 -18.469 -1.599 -14.762 1.00 0.00 H +HETATM 3896 O HOH A3178 -16.999 -7.210 -25.589 1.00 13.17 O +HETATM 3897 H1 HOH A3178 -17.231 -7.085 -26.554 1.00 0.00 H +HETATM 3898 H2 HOH A3178 -16.123 -6.764 -25.397 1.00 0.00 H +HETATM 3899 O HOH A3179 -17.467 -0.822 -21.266 1.00 43.88 O +HETATM 3900 H1 HOH A3179 -18.149 -1.290 -20.702 1.00 0.00 H +HETATM 3901 H2 HOH A3179 -16.859 -1.501 -21.686 1.00 0.00 H +HETATM 3902 O HOH A3180 -13.786 -0.384 -20.925 1.00 45.74 O +HETATM 3903 H1 HOH A3180 -13.841 -1.380 -21.023 1.00 0.00 H +HETATM 3904 H2 HOH A3180 -14.704 0.006 -21.007 1.00 0.00 H +HETATM 3905 O HOH A3181 -33.705 -3.871 -22.018 1.00 32.69 O +HETATM 3906 H1 HOH A3181 -32.808 -4.157 -22.363 1.00 0.00 H +HETATM 3907 H2 HOH A3181 -33.870 -4.296 -21.126 1.00 0.00 H +HETATM 3908 O HOH A3182 -33.730 -16.710 -36.592 1.00 37.58 O +HETATM 3909 H1 HOH A3182 -34.426 -16.239 -36.045 1.00 0.00 H +HETATM 3910 H2 HOH A3182 -33.859 -17.701 -36.513 1.00 0.00 H +HETATM 3911 O HOH A3183 -25.463 -12.606 -29.509 1.00 14.75 O +HETATM 3912 H1 HOH A3183 -24.615 -12.246 -29.115 1.00 0.00 H +HETATM 3913 H2 HOH A3183 -25.751 -12.021 -30.270 1.00 0.00 H +HETATM 3914 O HOH A3184 -16.030 -9.179 -32.016 1.00 40.38 O +HETATM 3915 H1 HOH A3184 -15.759 -9.091 -31.054 1.00 0.00 H +HETATM 3916 H2 HOH A3184 -15.698 -8.386 -32.527 1.00 0.00 H +HETATM 3917 O HOH A3185 -34.237 -6.847 -34.527 1.00 44.80 O +HETATM 3918 H1 HOH A3185 -33.943 -5.948 -34.854 1.00 0.00 H +HETATM 3919 H2 HOH A3185 -34.760 -7.307 -35.244 1.00 0.00 H +HETATM 3920 O HOH A3186 -24.463 -19.854 -28.341 1.00 18.48 O +HETATM 3921 H1 HOH A3186 -24.386 -18.946 -27.926 1.00 0.00 H +HETATM 3922 H2 HOH A3186 -25.318 -19.907 -28.862 1.00 0.00 H +HETATM 3923 O HOH A3187 -38.254 -12.204 -10.831 1.00 53.76 O +HETATM 3924 H1 HOH A3187 -37.451 -12.509 -11.347 1.00 0.00 H +HETATM 3925 H2 HOH A3187 -38.281 -11.204 -10.819 1.00 0.00 H +HETATM 3926 O HOH A3188 -19.402 -17.931 -31.247 1.00 29.47 O +HETATM 3927 H1 HOH A3188 -20.264 -18.228 -30.831 1.00 0.00 H +HETATM 3928 H2 HOH A3188 -18.742 -17.716 -30.525 1.00 0.00 H +HETATM 3929 O HOH A3189 -19.101 -15.721 -33.118 1.00 28.05 O +HETATM 3930 H1 HOH A3189 -19.099 -16.584 -32.608 1.00 0.00 H +HETATM 3931 H2 HOH A3189 -19.375 -14.977 -32.506 1.00 0.00 H +HETATM 3932 O HOH A3190 -15.830 -16.046 -3.125 1.00 47.48 O +HETATM 3933 H1 HOH A3190 -14.962 -15.556 -3.212 1.00 0.00 H +HETATM 3934 H2 HOH A3190 -16.584 -15.432 -3.368 1.00 0.00 H +HETATM 3935 O HOH A3191 -12.788 -28.299 -2.309 1.00 45.69 O +HETATM 3936 H1 HOH A3191 -11.912 -28.102 -1.865 1.00 0.00 H +HETATM 3937 H2 HOH A3191 -13.221 -29.078 -1.855 1.00 0.00 H +HETATM 3938 O HOH A3192 -23.724 -26.302 -24.672 1.00 35.03 O +HETATM 3939 H1 HOH A3192 -23.143 -25.499 -24.811 1.00 0.00 H +HETATM 3940 H2 HOH A3192 -23.150 -27.110 -24.529 1.00 0.00 H +HETATM 3941 O HOH A3193 -24.404 -26.790 -30.357 1.00 27.31 O +HETATM 3942 H1 HOH A3193 -23.680 -26.216 -29.970 1.00 0.00 H +HETATM 3943 H2 HOH A3193 -25.297 -26.399 -30.124 1.00 0.00 H +HETATM 3944 O HOH A3194 -31.803 -20.995 -26.125 1.00 25.37 O +HETATM 3945 H1 HOH A3194 -32.521 -21.086 -25.434 1.00 0.00 H +HETATM 3946 H2 HOH A3194 -31.107 -21.701 -25.975 1.00 0.00 H +HETATM 3947 O HOH A3195 -30.251 -25.057 -23.450 1.00 30.66 O +HETATM 3948 H1 HOH A3195 -30.682 -25.962 -23.443 1.00 0.00 H +HETATM 3949 H2 HOH A3195 -30.582 -24.526 -22.669 1.00 0.00 H +HETATM 3950 O HOH A3196 -2.615 -21.464 -5.550 1.00 48.07 O +HETATM 3951 H1 HOH A3196 -3.076 -21.328 -4.670 1.00 0.00 H +HETATM 3952 H2 HOH A3196 -1.645 -21.648 -5.391 1.00 0.00 H +HETATM 3953 O HOH A3197 -0.897 -15.418 -0.873 1.00 46.42 O +HETATM 3954 H1 HOH A3197 -1.786 -14.971 -0.995 1.00 0.00 H +HETATM 3955 H2 HOH A3197 -0.972 -16.112 -0.157 1.00 0.00 H +HETATM 3956 O HOH A3198 -17.144 -25.382 -29.827 1.00 31.39 O +HETATM 3957 H1 HOH A3198 -17.586 -25.552 -30.711 1.00 0.00 H +HETATM 3958 H2 HOH A3198 -16.676 -26.212 -29.525 1.00 0.00 H +HETATM 3959 O HOH A3199 -17.516 -22.926 -35.673 1.00 51.31 O +HETATM 3960 H1 HOH A3199 -18.162 -22.936 -34.909 1.00 0.00 H +HETATM 3961 H2 HOH A3199 -17.361 -21.980 -35.963 1.00 0.00 H +HETATM 3962 O HOH A3200 -18.555 -25.410 -32.499 1.00 44.93 O +HETATM 3963 H1 HOH A3200 -18.795 -24.461 -32.712 1.00 0.00 H +HETATM 3964 H2 HOH A3200 -18.424 -25.918 -33.351 1.00 0.00 H +HETATM 3965 O HOH A3201 -21.683 -18.201 -36.662 1.00 37.35 O +HETATM 3966 H1 HOH A3201 -21.834 -18.823 -35.892 1.00 0.00 H +HETATM 3967 H2 HOH A3201 -20.960 -17.551 -36.430 1.00 0.00 H +HETATM 3968 O HOH A3202 -22.090 -22.415 -36.405 1.00 37.27 O +HETATM 3969 H1 HOH A3202 -22.211 -21.571 -35.880 1.00 0.00 H +HETATM 3970 H2 HOH A3202 -22.587 -23.159 -35.956 1.00 0.00 H +HETATM 3971 O HOH A3203 -27.219 -28.759 -30.484 1.00 34.92 O +HETATM 3972 H1 HOH A3203 -27.796 -27.954 -30.338 1.00 0.00 H +HETATM 3973 H2 HOH A3203 -26.260 -28.510 -30.338 1.00 0.00 H +HETATM 3974 O HOH A3204 8.372 -8.043 -11.062 1.00 35.44 O +HETATM 3975 H1 HOH A3204 8.755 -8.278 -10.168 1.00 0.00 H +HETATM 3976 H2 HOH A3204 8.159 -8.882 -11.563 1.00 0.00 H +HETATM 3977 O HOH A3205 -29.076 -33.152 -28.759 1.00 38.77 O +HETATM 3978 H1 HOH A3205 -29.918 -32.692 -28.468 1.00 0.00 H +HETATM 3979 H2 HOH A3205 -28.953 -33.988 -28.224 1.00 0.00 H +HETATM 3980 O HOH A3206 -36.426 -22.893 -31.114 1.00 32.51 O +HETATM 3981 H1 HOH A3206 -35.921 -22.803 -30.253 1.00 0.00 H +HETATM 3982 H2 HOH A3206 -35.899 -22.466 -31.853 1.00 0.00 H +HETATM 3983 O HOH A3207 -40.781 -26.854 -27.175 1.00 30.14 O +HETATM 3984 H1 HOH A3207 -40.766 -26.439 -26.264 1.00 0.00 H +HETATM 3985 H2 HOH A3207 -41.177 -27.771 -27.115 1.00 0.00 H +HETATM 3986 O HOH A3208 -34.078 -19.616 -36.158 1.00 32.33 O +HETATM 3987 H1 HOH A3208 -33.646 -20.081 -35.380 1.00 0.00 H +HETATM 3988 H2 HOH A3208 -34.940 -20.074 -36.378 1.00 0.00 H +HETATM 3989 O HOH A3209 -36.437 -19.091 -32.984 1.00 27.56 O +HETATM 3990 H1 HOH A3209 -35.960 -19.964 -33.118 1.00 0.00 H +HETATM 3991 H2 HOH A3209 -35.912 -18.525 -32.347 1.00 0.00 H +HETATM 3992 O HOH A3210 -30.215 -21.764 -36.057 1.00 28.84 O +HETATM 3993 H1 HOH A3210 -30.195 -22.730 -36.317 1.00 0.00 H +HETATM 3994 H2 HOH A3210 -31.149 -21.509 -35.801 1.00 0.00 H +HETATM 3995 O HOH A3211 -26.453 -25.649 -38.085 1.00 50.18 O +HETATM 3996 H1 HOH A3211 -26.599 -25.216 -38.977 1.00 0.00 H +HETATM 3997 H2 HOH A3211 -26.822 -26.579 -38.104 1.00 0.00 H +HETATM 3998 O HOH A3212 -26.850 -23.639 -40.354 1.00 51.11 O +HETATM 3999 H1 HOH A3212 -26.048 -23.463 -40.928 1.00 0.00 H +HETATM 4000 H2 HOH A3212 -27.670 -23.657 -40.928 1.00 0.00 H +HETATM 4001 O HOH A3213 -35.726 -15.168 -35.017 1.00 47.63 O +HETATM 4002 H1 HOH A3213 -35.570 -14.905 -34.063 1.00 0.00 H +HETATM 4003 H2 HOH A3213 -36.128 -14.398 -35.513 1.00 0.00 H +HETATM 4004 O HOH A3214 -13.014 -26.715 -27.520 1.00 38.43 O +HETATM 4005 H1 HOH A3214 -12.377 -26.612 -26.753 1.00 0.00 H +HETATM 4006 H2 HOH A3214 -13.050 -27.677 -27.795 1.00 0.00 H +HETATM 4007 O HOH A3215 -33.374 -18.438 -25.016 1.00 18.38 O +HETATM 4008 H1 HOH A3215 -33.422 -18.661 -25.992 1.00 0.00 H +HETATM 4009 H2 HOH A3215 -33.497 -19.273 -24.477 1.00 0.00 H +HETATM 4010 O HOH A3216 -12.299 -23.597 -33.991 1.00 33.74 O +HETATM 4011 H1 HOH A3216 -11.547 -24.073 -34.449 1.00 0.00 H +HETATM 4012 H2 HOH A3216 -13.152 -24.097 -34.146 1.00 0.00 H +HETATM 4013 O HOH A3219 -37.791 -20.423 -30.064 1.00 23.12 O +HETATM 4014 H1 HOH A3219 -37.450 -21.251 -30.513 1.00 0.00 H +HETATM 4015 H2 HOH A3219 -38.691 -20.191 -30.436 1.00 0.00 H +HETATM 4016 O HOH A3220 -37.878 -15.773 -24.515 1.00 22.04 O +HETATM 4017 H1 HOH A3220 -37.864 -16.775 -24.513 1.00 0.00 H +HETATM 4018 H2 HOH A3220 -36.968 -15.431 -24.758 1.00 0.00 H +HETATM 4019 O HOH A3221 -33.619 -25.643 -21.683 1.00 26.38 O +HETATM 4020 H1 HOH A3221 -32.917 -26.265 -22.035 1.00 0.00 H +HETATM 4021 H2 HOH A3221 -34.476 -25.801 -22.173 1.00 0.00 H +HETATM 4022 O HOH A3222 -27.798 -24.129 -21.811 1.00 45.88 O +HETATM 4023 H1 HOH A3222 -27.769 -25.008 -22.291 1.00 0.00 H +HETATM 4024 H2 HOH A3222 -28.751 -23.842 -21.699 1.00 0.00 H +HETATM 4025 O HOH A3223 -39.232 -20.725 -18.785 1.00 27.97 O +HETATM 4026 H1 HOH A3223 -38.314 -21.122 -18.848 1.00 0.00 H +HETATM 4027 H2 HOH A3223 -39.884 -21.438 -18.524 1.00 0.00 H +HETATM 4028 O HOH A3224 -25.571 -22.746 -20.695 1.00 25.01 O +HETATM 4029 H1 HOH A3224 -24.768 -23.210 -21.076 1.00 0.00 H +HETATM 4030 H2 HOH A3224 -26.402 -23.196 -21.031 1.00 0.00 H +HETATM 4031 O HOH A3225 -27.245 -26.802 -23.062 1.00 52.11 O +HETATM 4032 H1 HOH A3225 -26.313 -26.816 -23.427 1.00 0.00 H +HETATM 4033 H2 HOH A3225 -27.414 -27.645 -22.551 1.00 0.00 H +HETATM 4034 O HOH A3226 -31.906 -27.469 -23.428 1.00 53.58 O +HETATM 4035 H1 HOH A3226 -32.545 -27.230 -24.162 1.00 0.00 H +HETATM 4036 H2 HOH A3226 -31.866 -28.464 -23.334 1.00 0.00 H +HETATM 4037 O HOH A3227 -17.274 -19.947 -36.219 1.00 32.25 O +HETATM 4038 H1 HOH A3227 -16.573 -19.320 -35.878 1.00 0.00 H +HETATM 4039 H2 HOH A3227 -17.620 -19.614 -37.097 1.00 0.00 H +HETATM 4040 O HOH A3228 -42.655 -24.850 -28.645 1.00 44.13 O +HETATM 4041 H1 HOH A3228 -42.005 -25.496 -28.242 1.00 0.00 H +HETATM 4042 H2 HOH A3228 -43.410 -25.355 -29.064 1.00 0.00 H +HETATM 4043 O HOH A3229 -2.549 -2.439 -18.672 1.00 20.55 O +HETATM 4044 H1 HOH A3229 -3.525 -2.270 -18.826 1.00 0.00 H +HETATM 4045 H2 HOH A3229 -2.235 -1.887 -17.898 1.00 0.00 H +HETATM 4046 O HOH A3230 5.139 -1.665 -22.411 1.00 34.30 O +HETATM 4047 H1 HOH A3230 5.615 -2.538 -22.289 1.00 0.00 H +HETATM 4048 H2 HOH A3230 5.813 -0.932 -22.513 1.00 0.00 H +HETATM 4049 O HOH A3231 0.383 -2.311 -21.652 1.00 29.95 O +HETATM 4050 H1 HOH A3231 -0.421 -2.895 -21.521 1.00 0.00 H +HETATM 4051 H2 HOH A3231 0.348 -1.905 -22.566 1.00 0.00 H +HETATM 4052 O HOH A3232 0.004 -2.211 -24.827 1.00 26.92 O +HETATM 4053 H1 HOH A3232 -0.100 -1.897 -25.773 1.00 0.00 H +HETATM 4054 H2 HOH A3232 0.953 -2.500 -24.679 1.00 0.00 H +HETATM 4055 O HOH A3233 -0.233 -3.878 -30.627 1.00 33.68 O +HETATM 4056 H1 HOH A3233 -0.885 -3.903 -29.867 1.00 0.00 H +HETATM 4057 H2 HOH A3233 0.566 -4.434 -30.397 1.00 0.00 H +HETATM 4058 O HOH A3234 0.059 -1.833 -27.792 1.00 44.53 O +HETATM 4059 H1 HOH A3234 -0.708 -2.418 -28.065 1.00 0.00 H +HETATM 4060 H2 HOH A3234 0.614 -1.619 -28.596 1.00 0.00 H +HETATM 4061 O HOH A3235 4.394 -0.325 -25.206 1.00 47.06 O +HETATM 4062 H1 HOH A3235 4.324 -0.804 -24.330 1.00 0.00 H +HETATM 4063 H2 HOH A3235 3.477 -0.110 -25.542 1.00 0.00 H +HETATM 4064 O HOH A3236 6.492 -4.253 -21.670 1.00 51.78 O +HETATM 4065 H1 HOH A3236 6.596 -4.481 -20.700 1.00 0.00 H +HETATM 4066 H2 HOH A3236 7.071 -4.858 -22.216 1.00 0.00 H +HETATM 4067 O HOH A3237 -9.010 -6.135 -31.297 1.00 40.66 O +HETATM 4068 H1 HOH A3237 -8.916 -5.146 -31.173 1.00 0.00 H +HETATM 4069 H2 HOH A3237 -9.980 -6.383 -31.259 1.00 0.00 H +HETATM 4070 O HOH A3238 -2.327 -3.555 -32.708 1.00 21.08 O +HETATM 4071 H1 HOH A3238 -1.531 -3.654 -32.107 1.00 0.00 H +HETATM 4072 H2 HOH A3238 -2.055 -3.078 -33.544 1.00 0.00 H +HETATM 4073 O HOH A3239 -4.575 -1.430 -36.243 1.00 36.45 O +HETATM 4074 H1 HOH A3239 -4.506 -2.388 -36.525 1.00 0.00 H +HETATM 4075 H2 HOH A3239 -4.533 -0.842 -37.051 1.00 0.00 H +HETATM 4076 O HOH A3240 -4.437 -4.409 -36.915 1.00 44.22 O +HETATM 4077 H1 HOH A3240 -4.755 -4.431 -35.965 1.00 0.00 H +HETATM 4078 H2 HOH A3240 -4.234 -5.340 -37.220 1.00 0.00 H +HETATM 4079 O HOH C3001 2.603 -13.313 -27.441 1.00 48.95 O +HETATM 4080 H1 HOH C3001 1.686 -13.619 -27.176 1.00 0.00 H +HETATM 4081 H2 HOH C3001 2.532 -12.689 -28.219 1.00 0.00 H +HETATM 4082 O HOH C3002 -3.610 -26.538 -24.752 1.00 54.04 O +HETATM 4083 H1 HOH C3002 -4.588 -26.678 -24.596 1.00 0.00 H +HETATM 4084 H2 HOH C3002 -3.238 -27.319 -25.254 1.00 0.00 H +HETATM 4085 O HOH C3003 0.448 -19.767 -20.131 1.00 45.15 O +HETATM 4086 H1 HOH C3003 -0.459 -19.744 -19.707 1.00 0.00 H +HETATM 4087 H2 HOH C3003 0.360 -20.073 -21.080 1.00 0.00 H +HETATM 4088 O HOH C3004 -0.192 -14.160 -26.615 1.00 53.39 O +HETATM 4089 H1 HOH C3004 0.127 -14.867 -25.980 1.00 0.00 H +HETATM 4090 H2 HOH C3004 -1.155 -13.960 -26.433 1.00 0.00 H +HETATM 4091 O HOH C3005 1.837 -17.167 -19.716 1.00 36.75 O +HETATM 4092 H1 HOH C3005 1.406 -16.541 -19.063 1.00 0.00 H +HETATM 4093 H2 HOH C3005 1.315 -18.022 -19.751 1.00 0.00 H +HETATM 4094 O HOH C3006 0.489 -15.314 -17.881 1.00 32.52 O +HETATM 4095 H1 HOH C3006 1.003 -14.484 -17.648 1.00 0.00 H +HETATM 4096 H2 HOH C3006 -0.475 -15.079 -18.024 1.00 0.00 H +HETATM 4097 O HOH C3007 -2.407 -14.785 -18.043 1.00 20.66 O +HETATM 4098 H1 HOH C3007 -2.469 -13.806 -18.252 1.00 0.00 H +HETATM 4099 H2 HOH C3007 -2.454 -14.913 -17.051 1.00 0.00 H +HETATM 4100 O HOH C3008 -21.273 3.147 -35.277 1.00 51.33 O +HETATM 4101 H1 HOH C3008 -21.479 2.167 -35.317 1.00 0.00 H +HETATM 4102 H2 HOH C3008 -22.000 3.657 -35.738 1.00 0.00 H +HETATM 4103 O HOH C3009 -20.098 4.761 -33.030 1.00 39.01 O +HETATM 4104 H1 HOH C3009 -20.432 4.205 -33.794 1.00 0.00 H +HETATM 4105 H2 HOH C3009 -20.870 5.225 -32.596 1.00 0.00 H +HETATM 4106 O HOH C3010 5.478 -8.124 -25.285 1.00 39.15 O +HETATM 4107 H1 HOH C3010 5.914 -8.223 -24.389 1.00 0.00 H +HETATM 4108 H2 HOH C3010 6.173 -8.172 -26.001 1.00 0.00 H +HETATM 4109 O HOH C3011 6.703 -12.207 -18.918 1.00 44.50 O +HETATM 4110 H1 HOH C3011 7.336 -12.935 -19.184 1.00 0.00 H +HETATM 4111 H2 HOH C3011 6.381 -12.371 -17.985 1.00 0.00 H +HETATM 4112 O HOH C3012 6.620 -4.995 -18.733 1.00 29.79 O +HETATM 4113 H1 HOH C3012 7.086 -4.811 -17.867 1.00 0.00 H +HETATM 4114 H2 HOH C3012 5.854 -5.621 -18.572 1.00 0.00 H +HETATM 4115 O HOH C3013 2.285 -13.187 -16.980 1.00 44.03 O +HETATM 4116 H1 HOH C3013 2.870 -13.187 -16.166 1.00 0.00 H +HETATM 4117 H2 HOH C3013 2.528 -12.410 -17.564 1.00 0.00 H +HETATM 4118 O HOH C3014 2.785 -2.912 -24.573 1.00 32.67 O +HETATM 4119 H1 HOH C3014 3.613 -2.886 -25.135 1.00 0.00 H +HETATM 4120 H2 HOH C3014 2.833 -3.692 -23.946 1.00 0.00 H +HETATM 4121 O HOH C3015 -6.388 -2.442 -21.766 1.00 20.17 O +HETATM 4122 H1 HOH C3015 -6.544 -1.772 -22.495 1.00 0.00 H +HETATM 4123 H2 HOH C3015 -6.513 -3.367 -22.133 1.00 0.00 H +HETATM 4124 O HOH C3016 -11.917 -6.581 -30.913 1.00 39.39 O +HETATM 4125 H1 HOH C3016 -12.688 -6.526 -31.548 1.00 0.00 H +HETATM 4126 H2 HOH C3016 -12.236 -6.933 -30.032 1.00 0.00 H +HETATM 4127 O HOH C3017 -9.001 0.096 -32.004 1.00 28.70 O +HETATM 4128 H1 HOH C3017 -8.564 -0.788 -31.834 1.00 0.00 H +HETATM 4129 H2 HOH C3017 -9.990 -0.034 -32.092 1.00 0.00 H +HETATM 4130 O HOH C3018 -10.372 -1.168 -25.498 1.00 39.90 O +HETATM 4131 H1 HOH C3018 -10.233 -2.062 -25.925 1.00 0.00 H +HETATM 4132 H2 HOH C3018 -11.156 -0.715 -25.923 1.00 0.00 H +HETATM 4133 O HOH C3019 -8.690 2.440 -24.096 1.00 25.21 O +HETATM 4134 H1 HOH C3019 -8.392 3.177 -23.488 1.00 0.00 H +HETATM 4135 H2 HOH C3019 -9.673 2.293 -23.983 1.00 0.00 H +HETATM 4136 O HOH C3020 -7.590 -0.404 -23.587 1.00 40.21 O +HETATM 4137 H1 HOH C3020 -8.478 -0.783 -23.319 1.00 0.00 H +HETATM 4138 H2 HOH C3020 -7.708 0.553 -23.859 1.00 0.00 H +HETATM 4139 O HOH C3021 -14.849 2.638 -38.414 1.00 37.70 O +HETATM 4140 H1 HOH C3021 -15.314 1.902 -37.920 1.00 0.00 H +HETATM 4141 H2 HOH C3021 -13.973 2.833 -37.971 1.00 0.00 H +HETATM 4142 O HOH C3022 -18.633 2.190 -36.438 1.00 34.64 O +HETATM 4143 H1 HOH C3022 -19.459 2.683 -36.159 1.00 0.00 H +HETATM 4144 H2 HOH C3022 -18.126 2.739 -37.103 1.00 0.00 H +HETATM 4145 O HOH C3023 -21.803 0.218 -35.571 1.00 46.23 O +HETATM 4146 H1 HOH C3023 -21.159 -0.389 -35.101 1.00 0.00 H +HETATM 4147 H2 HOH C3023 -22.613 -0.303 -35.840 1.00 0.00 H +HETATM 4148 O HOH C3024 -17.402 5.094 -31.697 1.00 41.95 O +HETATM 4149 H1 HOH C3024 -17.453 4.373 -31.005 1.00 0.00 H +HETATM 4150 H2 HOH C3024 -18.258 5.114 -32.217 1.00 0.00 H +HETATM 4151 O HOH C3025 -13.522 -11.076 -31.636 1.00 36.16 O +HETATM 4152 H1 HOH C3025 -13.371 -10.882 -30.663 1.00 0.00 H +HETATM 4153 H2 HOH C3025 -14.127 -10.377 -32.020 1.00 0.00 H +HETATM 4154 O HOH C3026 -10.266 -1.383 -22.599 1.00 33.83 O +HETATM 4155 H1 HOH C3026 -10.508 -1.309 -23.569 1.00 0.00 H +HETATM 4156 H2 HOH C3026 -10.672 -2.215 -22.218 1.00 0.00 H +HETATM 4157 O HOH C3027 -4.361 -22.799 -15.957 1.00 30.13 O +HETATM 4158 H1 HOH C3027 -3.646 -22.503 -15.321 1.00 0.00 H +HETATM 4159 H2 HOH C3027 -4.092 -23.666 -16.379 1.00 0.00 H +HETATM 4160 O HOH C3028 -15.931 -11.632 -4.255 1.00 47.28 O +HETATM 4161 H1 HOH C3028 -16.433 -10.768 -4.215 1.00 0.00 H +HETATM 4162 H2 HOH C3028 -15.883 -11.944 -5.207 1.00 0.00 H +HETATM 4163 O HOH C3029 -39.369 -14.346 -26.732 1.00 22.92 O +HETATM 4164 H1 HOH C3029 -39.046 -14.815 -25.908 1.00 0.00 H +HETATM 4165 H2 HOH C3029 -39.785 -15.012 -27.353 1.00 0.00 H +HETATM 4166 O HOH C3030 -40.763 -16.294 -28.738 1.00 31.71 O +HETATM 4167 H1 HOH C3030 -41.653 -16.160 -28.300 1.00 0.00 H +HETATM 4168 H2 HOH C3030 -40.597 -17.274 -28.858 1.00 0.00 H +HETATM 4169 O HOH C3031 -40.679 -19.232 -29.888 1.00 37.58 O +HETATM 4170 H1 HOH C3031 -40.462 -19.750 -29.059 1.00 0.00 H +HETATM 4171 H2 HOH C3031 -41.472 -19.646 -30.338 1.00 0.00 H +CONECT 1 4 5 6 +CONECT 4 1 +CONECT 5 1 +CONECT 6 1 +CONECT 2621 2624 2625 2626 +CONECT 2624 2621 +CONECT 2625 2621 +CONECT 2626 2621 +CONECT 3386 3388 3390 +CONECT 3388 3386 +CONECT 3390 3386 +CONECT 3392 3393 3394 +CONECT 3393 3392 +CONECT 3394 3392 +CONECT 3395 3396 3397 +CONECT 3396 3395 +CONECT 3397 3395 +CONECT 3398 3399 3400 +CONECT 3399 3398 +CONECT 3400 3398 +CONECT 3401 3402 3403 +CONECT 3402 3401 +CONECT 3403 3401 +CONECT 3404 3405 3406 +CONECT 3405 3404 +CONECT 3406 3404 +CONECT 3407 3408 3409 +CONECT 3408 3407 +CONECT 3409 3407 +CONECT 3410 3411 3412 +CONECT 3411 3410 +CONECT 3412 3410 +CONECT 3413 3414 3415 +CONECT 3414 3413 +CONECT 3415 3413 +CONECT 3416 3417 3418 +CONECT 3417 3416 +CONECT 3418 3416 +CONECT 3419 3420 3421 +CONECT 3420 3419 +CONECT 3421 3419 +CONECT 3422 3423 3424 +CONECT 3423 3422 +CONECT 3424 3422 +CONECT 3425 3426 3427 +CONECT 3426 3425 +CONECT 3427 3425 +CONECT 3428 3429 3430 +CONECT 3429 3428 +CONECT 3430 3428 +CONECT 3431 3432 3433 +CONECT 3432 3431 +CONECT 3433 3431 +CONECT 3434 3435 3436 +CONECT 3435 3434 +CONECT 3436 3434 +CONECT 3437 3438 3439 +CONECT 3438 3437 +CONECT 3439 3437 +CONECT 3440 3441 3442 +CONECT 3441 3440 +CONECT 3442 3440 +CONECT 3443 3444 3445 +CONECT 3444 3443 +CONECT 3445 3443 +CONECT 3446 3447 3448 +CONECT 3447 3446 +CONECT 3448 3446 +CONECT 3449 3450 3451 +CONECT 3450 3449 +CONECT 3451 3449 +CONECT 3452 3453 3454 +CONECT 3453 3452 +CONECT 3454 3452 +CONECT 3455 3456 3457 +CONECT 3456 3455 +CONECT 3457 3455 +CONECT 3458 3459 3460 +CONECT 3459 3458 +CONECT 3460 3458 +CONECT 3461 3462 3463 +CONECT 3462 3461 +CONECT 3463 3461 +CONECT 3464 3465 3466 +CONECT 3465 3464 +CONECT 3466 3464 +CONECT 3467 3468 3469 +CONECT 3468 3467 +CONECT 3469 3467 +CONECT 3470 3471 3472 +CONECT 3471 3470 +CONECT 3472 3470 +CONECT 3473 3474 3475 +CONECT 3474 3473 +CONECT 3475 3473 +CONECT 3476 3477 3478 +CONECT 3477 3476 +CONECT 3478 3476 +CONECT 3479 3480 3481 +CONECT 3480 3479 +CONECT 3481 3479 +CONECT 3482 3483 3484 +CONECT 3483 3482 +CONECT 3484 3482 +CONECT 3485 3486 3487 +CONECT 3486 3485 +CONECT 3487 3485 +CONECT 3488 3489 3490 +CONECT 3489 3488 +CONECT 3490 3488 +CONECT 3491 3492 3493 +CONECT 3492 3491 +CONECT 3493 3491 +CONECT 3494 3495 3496 +CONECT 3495 3494 +CONECT 3496 3494 +CONECT 3497 3498 3499 +CONECT 3498 3497 +CONECT 3499 3497 +CONECT 3500 3501 3502 +CONECT 3501 3500 +CONECT 3502 3500 +CONECT 3503 3504 3505 +CONECT 3504 3503 +CONECT 3505 3503 +CONECT 3506 3507 3508 +CONECT 3507 3506 +CONECT 3508 3506 +CONECT 3509 3510 3511 +CONECT 3510 3509 +CONECT 3511 3509 +CONECT 3512 3513 3514 +CONECT 3513 3512 +CONECT 3514 3512 +CONECT 3515 3516 3517 +CONECT 3516 3515 +CONECT 3517 3515 +CONECT 3518 3519 3520 +CONECT 3519 3518 +CONECT 3520 3518 +CONECT 3521 3522 3523 +CONECT 3522 3521 +CONECT 3523 3521 +CONECT 3524 3525 3526 +CONECT 3525 3524 +CONECT 3526 3524 +CONECT 3527 3528 3529 +CONECT 3528 3527 +CONECT 3529 3527 +CONECT 3530 3531 3532 +CONECT 3531 3530 +CONECT 3532 3530 +CONECT 3533 3534 3535 +CONECT 3534 3533 +CONECT 3535 3533 +CONECT 3536 3537 3538 +CONECT 3537 3536 +CONECT 3538 3536 +CONECT 3539 3540 3541 +CONECT 3540 3539 +CONECT 3541 3539 +CONECT 3542 3543 3544 +CONECT 3543 3542 +CONECT 3544 3542 +CONECT 3545 3546 3547 +CONECT 3546 3545 +CONECT 3547 3545 +CONECT 3548 3549 3550 +CONECT 3549 3548 +CONECT 3550 3548 +CONECT 3551 3552 3553 +CONECT 3552 3551 +CONECT 3553 3551 +CONECT 3554 3555 3556 +CONECT 3555 3554 +CONECT 3556 3554 +CONECT 3557 3558 3559 +CONECT 3558 3557 +CONECT 3559 3557 +CONECT 3560 3561 3562 +CONECT 3561 3560 +CONECT 3562 3560 +CONECT 3563 3564 3565 +CONECT 3564 3563 +CONECT 3565 3563 +CONECT 3566 3567 3568 +CONECT 3567 3566 +CONECT 3568 3566 +CONECT 3569 3570 3571 +CONECT 3570 3569 +CONECT 3571 3569 +CONECT 3572 3573 3574 +CONECT 3573 3572 +CONECT 3574 3572 +CONECT 3575 3576 3577 +CONECT 3576 3575 +CONECT 3577 3575 +CONECT 3578 3579 3580 +CONECT 3579 3578 +CONECT 3580 3578 +CONECT 3581 3582 3583 +CONECT 3582 3581 +CONECT 3583 3581 +CONECT 3584 3585 3586 +CONECT 3585 3584 +CONECT 3586 3584 +CONECT 3587 3588 3589 +CONECT 3588 3587 +CONECT 3589 3587 +CONECT 3590 3591 3592 +CONECT 3591 3590 +CONECT 3592 3590 +CONECT 3593 3594 3595 +CONECT 3594 3593 +CONECT 3595 3593 +CONECT 3596 3597 3598 +CONECT 3597 3596 +CONECT 3598 3596 +CONECT 3599 3600 3601 +CONECT 3600 3599 +CONECT 3601 3599 +CONECT 3602 3603 3604 +CONECT 3603 3602 +CONECT 3604 3602 +CONECT 3605 3606 3607 +CONECT 3606 3605 +CONECT 3607 3605 +CONECT 3608 3609 3610 +CONECT 3609 3608 +CONECT 3610 3608 +CONECT 3611 3612 3613 +CONECT 3612 3611 +CONECT 3613 3611 +CONECT 3614 3615 3616 +CONECT 3615 3614 +CONECT 3616 3614 +CONECT 3617 3618 3619 +CONECT 3618 3617 +CONECT 3619 3617 +CONECT 3620 3621 3622 +CONECT 3621 3620 +CONECT 3622 3620 +CONECT 3623 3624 3625 +CONECT 3624 3623 +CONECT 3625 3623 +CONECT 3626 3627 3628 +CONECT 3627 3626 +CONECT 3628 3626 +CONECT 3629 3630 3631 +CONECT 3630 3629 +CONECT 3631 3629 +CONECT 3632 3633 3634 +CONECT 3633 3632 +CONECT 3634 3632 +CONECT 3635 3636 3637 +CONECT 3636 3635 +CONECT 3637 3635 +CONECT 3638 3639 3640 +CONECT 3639 3638 +CONECT 3640 3638 +CONECT 3641 3642 3643 +CONECT 3642 3641 +CONECT 3643 3641 +CONECT 3644 3645 3646 +CONECT 3645 3644 +CONECT 3646 3644 +CONECT 3647 3648 3649 +CONECT 3648 3647 +CONECT 3649 3647 +CONECT 3650 3651 3652 +CONECT 3651 3650 +CONECT 3652 3650 +CONECT 3653 3654 3655 +CONECT 3654 3653 +CONECT 3655 3653 +CONECT 3656 3657 3658 +CONECT 3657 3656 +CONECT 3658 3656 +CONECT 3659 3660 3661 +CONECT 3660 3659 +CONECT 3661 3659 +CONECT 3662 3663 3664 +CONECT 3663 3662 +CONECT 3664 3662 +CONECT 3665 3666 3667 +CONECT 3666 3665 +CONECT 3667 3665 +CONECT 3668 3669 3670 +CONECT 3669 3668 +CONECT 3670 3668 +CONECT 3671 3672 3673 +CONECT 3672 3671 +CONECT 3673 3671 +CONECT 3674 3675 3676 +CONECT 3675 3674 +CONECT 3676 3674 +CONECT 3677 3678 3679 +CONECT 3678 3677 +CONECT 3679 3677 +CONECT 3680 3681 3682 +CONECT 3681 3680 +CONECT 3682 3680 +CONECT 3683 3684 3685 +CONECT 3684 3683 +CONECT 3685 3683 +CONECT 3686 3687 3688 +CONECT 3687 3686 +CONECT 3688 3686 +CONECT 3689 3690 3691 +CONECT 3690 3689 +CONECT 3691 3689 +CONECT 3692 3693 3694 +CONECT 3693 3692 +CONECT 3694 3692 +CONECT 3695 3696 3697 +CONECT 3696 3695 +CONECT 3697 3695 +CONECT 3698 3699 3700 +CONECT 3699 3698 +CONECT 3700 3698 +CONECT 3701 3702 3703 +CONECT 3702 3701 +CONECT 3703 3701 +CONECT 3704 3705 3706 +CONECT 3705 3704 +CONECT 3706 3704 +CONECT 3707 3708 3709 +CONECT 3708 3707 +CONECT 3709 3707 +CONECT 3710 3711 3712 +CONECT 3711 3710 +CONECT 3712 3710 +CONECT 3713 3714 3715 +CONECT 3714 3713 +CONECT 3715 3713 +CONECT 3716 3717 3718 +CONECT 3717 3716 +CONECT 3718 3716 +CONECT 3719 3720 3721 +CONECT 3720 3719 +CONECT 3721 3719 +CONECT 3722 3723 3724 +CONECT 3723 3722 +CONECT 3724 3722 +CONECT 3725 3726 3727 +CONECT 3726 3725 +CONECT 3727 3725 +CONECT 3728 3729 3730 +CONECT 3729 3728 +CONECT 3730 3728 +CONECT 3731 3732 3733 +CONECT 3732 3731 +CONECT 3733 3731 +CONECT 3734 3735 3736 +CONECT 3735 3734 +CONECT 3736 3734 +CONECT 3737 3738 3739 +CONECT 3738 3737 +CONECT 3739 3737 +CONECT 3740 3741 3742 +CONECT 3741 3740 +CONECT 3742 3740 +CONECT 3743 3744 3745 +CONECT 3744 3743 +CONECT 3745 3743 +CONECT 3746 3747 3748 +CONECT 3747 3746 +CONECT 3748 3746 +CONECT 3749 3750 3751 +CONECT 3750 3749 +CONECT 3751 3749 +CONECT 3752 3753 3754 +CONECT 3753 3752 +CONECT 3754 3752 +CONECT 3755 3756 3757 +CONECT 3756 3755 +CONECT 3757 3755 +CONECT 3758 3759 3760 +CONECT 3759 3758 +CONECT 3760 3758 +CONECT 3761 3762 3763 +CONECT 3762 3761 +CONECT 3763 3761 +CONECT 3764 3765 3766 +CONECT 3765 3764 +CONECT 3766 3764 +CONECT 3767 3768 3769 +CONECT 3768 3767 +CONECT 3769 3767 +CONECT 3770 3771 3772 +CONECT 3771 3770 +CONECT 3772 3770 +CONECT 3773 3774 3775 +CONECT 3774 3773 +CONECT 3775 3773 +CONECT 3776 3777 3778 +CONECT 3777 3776 +CONECT 3778 3776 +CONECT 3779 3780 3781 +CONECT 3780 3779 +CONECT 3781 3779 +CONECT 3782 3783 3784 +CONECT 3783 3782 +CONECT 3784 3782 +CONECT 3785 3786 3787 +CONECT 3786 3785 +CONECT 3787 3785 +CONECT 3788 3789 3790 +CONECT 3789 3788 +CONECT 3790 3788 +CONECT 3791 3792 3793 +CONECT 3792 3791 +CONECT 3793 3791 +CONECT 3794 3795 3796 +CONECT 3795 3794 +CONECT 3796 3794 +CONECT 3797 3798 3799 +CONECT 3798 3797 +CONECT 3799 3797 +CONECT 3800 3801 3802 +CONECT 3801 3800 +CONECT 3802 3800 +CONECT 3803 3804 3805 +CONECT 3804 3803 +CONECT 3805 3803 +CONECT 3806 3807 3808 +CONECT 3807 3806 +CONECT 3808 3806 +CONECT 3809 3810 3811 +CONECT 3810 3809 +CONECT 3811 3809 +CONECT 3812 3813 3814 +CONECT 3813 3812 +CONECT 3814 3812 +CONECT 3815 3816 3817 +CONECT 3816 3815 +CONECT 3817 3815 +CONECT 3818 3819 3820 +CONECT 3819 3818 +CONECT 3820 3818 +CONECT 3821 3823 3825 +CONECT 3823 3821 +CONECT 3825 3821 +CONECT 3827 3828 3829 +CONECT 3828 3827 +CONECT 3829 3827 +CONECT 3830 3831 3832 +CONECT 3831 3830 +CONECT 3832 3830 +CONECT 3833 3834 3835 +CONECT 3834 3833 +CONECT 3835 3833 +CONECT 3836 3837 3838 +CONECT 3837 3836 +CONECT 3838 3836 +CONECT 3839 3840 3841 +CONECT 3840 3839 +CONECT 3841 3839 +CONECT 3842 3843 3844 +CONECT 3843 3842 +CONECT 3844 3842 +CONECT 3845 3846 3847 +CONECT 3846 3845 +CONECT 3847 3845 +CONECT 3848 3849 3850 +CONECT 3849 3848 +CONECT 3850 3848 +CONECT 3851 3852 3853 +CONECT 3852 3851 +CONECT 3853 3851 +CONECT 3854 3855 3856 +CONECT 3855 3854 +CONECT 3856 3854 +CONECT 3857 3858 3859 +CONECT 3858 3857 +CONECT 3859 3857 +CONECT 3860 3861 3862 +CONECT 3861 3860 +CONECT 3862 3860 +CONECT 3863 3864 3865 +CONECT 3864 3863 +CONECT 3865 3863 +CONECT 3866 3867 3868 +CONECT 3867 3866 +CONECT 3868 3866 +CONECT 3869 3870 3871 +CONECT 3870 3869 +CONECT 3871 3869 +CONECT 3872 3873 3874 +CONECT 3873 3872 +CONECT 3874 3872 +CONECT 3875 3876 3877 +CONECT 3876 3875 +CONECT 3877 3875 +CONECT 3878 3879 3880 +CONECT 3879 3878 +CONECT 3880 3878 +CONECT 3881 3882 3883 +CONECT 3882 3881 +CONECT 3883 3881 +CONECT 3884 3885 3886 +CONECT 3885 3884 +CONECT 3886 3884 +CONECT 3887 3888 3889 +CONECT 3888 3887 +CONECT 3889 3887 +CONECT 3890 3891 3892 +CONECT 3891 3890 +CONECT 3892 3890 +CONECT 3893 3894 3895 +CONECT 3894 3893 +CONECT 3895 3893 +CONECT 3896 3897 3898 +CONECT 3897 3896 +CONECT 3898 3896 +CONECT 3899 3900 3901 +CONECT 3900 3899 +CONECT 3901 3899 +CONECT 3902 3903 3904 +CONECT 3903 3902 +CONECT 3904 3902 +CONECT 3905 3906 3907 +CONECT 3906 3905 +CONECT 3907 3905 +CONECT 3908 3909 3910 +CONECT 3909 3908 +CONECT 3910 3908 +CONECT 3911 3912 3913 +CONECT 3912 3911 +CONECT 3913 3911 +CONECT 3914 3915 3916 +CONECT 3915 3914 +CONECT 3916 3914 +CONECT 3917 3918 3919 +CONECT 3918 3917 +CONECT 3919 3917 +CONECT 3920 3921 3922 +CONECT 3921 3920 +CONECT 3922 3920 +CONECT 3923 3924 3925 +CONECT 3924 3923 +CONECT 3925 3923 +CONECT 3926 3927 3928 +CONECT 3927 3926 +CONECT 3928 3926 +CONECT 3929 3930 3931 +CONECT 3930 3929 +CONECT 3931 3929 +CONECT 3932 3933 3934 +CONECT 3933 3932 +CONECT 3934 3932 +CONECT 3935 3936 3937 +CONECT 3936 3935 +CONECT 3937 3935 +CONECT 3938 3939 3940 +CONECT 3939 3938 +CONECT 3940 3938 +CONECT 3941 3942 3943 +CONECT 3942 3941 +CONECT 3943 3941 +CONECT 3944 3945 3946 +CONECT 3945 3944 +CONECT 3946 3944 +CONECT 3947 3948 3949 +CONECT 3948 3947 +CONECT 3949 3947 +CONECT 3950 3951 3952 +CONECT 3951 3950 +CONECT 3952 3950 +CONECT 3953 3954 3955 +CONECT 3954 3953 +CONECT 3955 3953 +CONECT 3956 3957 3958 +CONECT 3957 3956 +CONECT 3958 3956 +CONECT 3959 3960 3961 +CONECT 3960 3959 +CONECT 3961 3959 +CONECT 3962 3963 3964 +CONECT 3963 3962 +CONECT 3964 3962 +CONECT 3965 3966 3967 +CONECT 3966 3965 +CONECT 3967 3965 +CONECT 3968 3969 3970 +CONECT 3969 3968 +CONECT 3970 3968 +CONECT 3971 3972 3973 +CONECT 3972 3971 +CONECT 3973 3971 +CONECT 3974 3975 3976 +CONECT 3975 3974 +CONECT 3976 3974 +CONECT 3977 3978 3979 +CONECT 3978 3977 +CONECT 3979 3977 +CONECT 3980 3981 3982 +CONECT 3981 3980 +CONECT 3982 3980 +CONECT 3983 3984 3985 +CONECT 3984 3983 +CONECT 3985 3983 +CONECT 3986 3987 3988 +CONECT 3987 3986 +CONECT 3988 3986 +CONECT 3989 3990 3991 +CONECT 3990 3989 +CONECT 3991 3989 +CONECT 3992 3993 3994 +CONECT 3993 3992 +CONECT 3994 3992 +CONECT 3995 3996 3997 +CONECT 3996 3995 +CONECT 3997 3995 +CONECT 3998 3999 4000 +CONECT 3999 3998 +CONECT 4000 3998 +CONECT 4001 4002 4003 +CONECT 4002 4001 +CONECT 4003 4001 +CONECT 4004 4005 4006 +CONECT 4005 4004 +CONECT 4006 4004 +CONECT 4007 4008 4009 +CONECT 4008 4007 +CONECT 4009 4007 +CONECT 4010 4011 4012 +CONECT 4011 4010 +CONECT 4012 4010 +CONECT 4013 4014 4015 +CONECT 4014 4013 +CONECT 4015 4013 +CONECT 4016 4017 4018 +CONECT 4017 4016 +CONECT 4018 4016 +CONECT 4019 4020 4021 +CONECT 4020 4019 +CONECT 4021 4019 +CONECT 4022 4023 4024 +CONECT 4023 4022 +CONECT 4024 4022 +CONECT 4025 4026 4027 +CONECT 4026 4025 +CONECT 4027 4025 +CONECT 4028 4029 4030 +CONECT 4029 4028 +CONECT 4030 4028 +CONECT 4031 4032 4033 +CONECT 4032 4031 +CONECT 4033 4031 +CONECT 4034 4035 4036 +CONECT 4035 4034 +CONECT 4036 4034 +CONECT 4037 4038 4039 +CONECT 4038 4037 +CONECT 4039 4037 +CONECT 4040 4041 4042 +CONECT 4041 4040 +CONECT 4042 4040 +CONECT 4043 4044 4045 +CONECT 4044 4043 +CONECT 4045 4043 +CONECT 4046 4047 4048 +CONECT 4047 4046 +CONECT 4048 4046 +CONECT 4049 4050 4051 +CONECT 4050 4049 +CONECT 4051 4049 +CONECT 4052 4053 4054 +CONECT 4053 4052 +CONECT 4054 4052 +CONECT 4055 4056 4057 +CONECT 4056 4055 +CONECT 4057 4055 +CONECT 4058 4059 4060 +CONECT 4059 4058 +CONECT 4060 4058 +CONECT 4061 4062 4063 +CONECT 4062 4061 +CONECT 4063 4061 +CONECT 4064 4065 4066 +CONECT 4065 4064 +CONECT 4066 4064 +CONECT 4067 4068 4069 +CONECT 4068 4067 +CONECT 4069 4067 +CONECT 4070 4071 4072 +CONECT 4071 4070 +CONECT 4072 4070 +CONECT 4073 4074 4075 +CONECT 4074 4073 +CONECT 4075 4073 +CONECT 4076 4077 4078 +CONECT 4077 4076 +CONECT 4078 4076 +CONECT 4079 4080 4081 +CONECT 4080 4079 +CONECT 4081 4079 +CONECT 4082 4083 4084 +CONECT 4083 4082 +CONECT 4084 4082 +CONECT 4085 4086 4087 +CONECT 4086 4085 +CONECT 4087 4085 +CONECT 4088 4089 4090 +CONECT 4089 4088 +CONECT 4090 4088 +CONECT 4091 4092 4093 +CONECT 4092 4091 +CONECT 4093 4091 +CONECT 4094 4095 4096 +CONECT 4095 4094 +CONECT 4096 4094 +CONECT 4097 4098 4099 +CONECT 4098 4097 +CONECT 4099 4097 +CONECT 4100 4101 4102 +CONECT 4101 4100 +CONECT 4102 4100 +CONECT 4103 4104 4105 +CONECT 4104 4103 +CONECT 4105 4103 +CONECT 4106 4107 4108 +CONECT 4107 4106 +CONECT 4108 4106 +CONECT 4109 4110 4111 +CONECT 4110 4109 +CONECT 4111 4109 +CONECT 4112 4113 4114 +CONECT 4113 4112 +CONECT 4114 4112 +CONECT 4115 4116 4117 +CONECT 4116 4115 +CONECT 4117 4115 +CONECT 4118 4119 4120 +CONECT 4119 4118 +CONECT 4120 4118 +CONECT 4121 4122 4123 +CONECT 4122 4121 +CONECT 4123 4121 +CONECT 4124 4125 4126 +CONECT 4125 4124 +CONECT 4126 4124 +CONECT 4127 4128 4129 +CONECT 4128 4127 +CONECT 4129 4127 +CONECT 4130 4131 4132 +CONECT 4131 4130 +CONECT 4132 4130 +CONECT 4133 4134 4135 +CONECT 4134 4133 +CONECT 4135 4133 +CONECT 4136 4137 4138 +CONECT 4137 4136 +CONECT 4138 4136 +CONECT 4139 4140 4141 +CONECT 4140 4139 +CONECT 4141 4139 +CONECT 4142 4143 4144 +CONECT 4143 4142 +CONECT 4144 4142 +CONECT 4145 4146 4147 +CONECT 4146 4145 +CONECT 4147 4145 +CONECT 4148 4149 4150 +CONECT 4149 4148 +CONECT 4150 4148 +CONECT 4151 4152 4153 +CONECT 4152 4151 +CONECT 4153 4151 +CONECT 4154 4155 4156 +CONECT 4155 4154 +CONECT 4156 4154 +CONECT 4157 4158 4159 +CONECT 4158 4157 +CONECT 4159 4157 +CONECT 4160 4161 4162 +CONECT 4161 4160 +CONECT 4162 4160 +CONECT 4163 4164 4165 +CONECT 4164 4163 +CONECT 4165 4163 +CONECT 4166 4167 4168 +CONECT 4167 4166 +CONECT 4168 4166 +CONECT 4169 4170 4171 +CONECT 4170 4169 +CONECT 4171 4169 +ENDMDL +END diff --git a/unidock_tools/tests/ut/1bcu_ligand.sdf b/unidock_tools/tests/ut/1bcu_ligand.sdf deleted file mode 100644 index 00815bb4..00000000 --- a/unidock_tools/tests/ut/1bcu_ligand.sdf +++ /dev/null @@ -1,39 +0,0 @@ - - RDKit 3D - - 16 18 0 0 0 0 0 0 0 0999 V2000 - 11.0131 19.6522 48.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8487 18.9152 48.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6352 19.5634 47.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6111 20.9263 47.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9249 25.1664 48.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0882 25.9161 49.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2868 25.2853 50.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2973 23.9172 50.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1202 21.7762 49.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7379 23.0208 47.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7622 21.6883 47.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1301 23.1426 49.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9745 21.0368 48.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9302 23.7746 48.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4942 18.7812 46.4473 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0512 27.3320 49.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15 3 1 0 - 3 2 1 0 - 2 1 2 0 - 1 13 1 0 - 13 9 2 0 - 9 12 1 0 - 12 8 2 0 - 8 7 1 0 - 7 6 2 0 - 6 16 1 0 - 6 5 1 0 - 5 14 2 0 - 14 10 1 0 - 10 11 2 0 - 11 4 1 0 - 4 3 2 0 - 11 13 1 0 - 14 12 1 0 -M END diff --git a/unidock_tools/tests/ut/1bcu_protein.pdb b/unidock_tools/tests/ut/1bcu_protein.pdb deleted file mode 100644 index 8825abf5..00000000 --- a/unidock_tools/tests/ut/1bcu_protein.pdb +++ /dev/null @@ -1,4467 +0,0 @@ -ATOM 697 N ILE H 28 17.234 24.617 53.218 1.00 0.00 N -ATOM 698 CA ILE H 28 17.922 24.933 51.975 1.00 0.00 C -ATOM 699 C ILE H 28 19.006 23.886 51.706 1.00 0.00 C -ATOM 700 O ILE H 28 19.824 23.584 52.582 1.00 0.00 O -ATOM 701 CB ILE H 28 18.562 26.349 52.028 1.00 0.00 C -ATOM 702 CG1 ILE H 28 17.502 27.415 52.354 1.00 0.00 C -ATOM 703 CG2 ILE H 28 19.287 26.658 50.716 1.00 0.00 C -ATOM 704 CD1 ILE H 28 16.402 27.573 51.304 1.00 0.00 C -ATOM 705 H ILE H 28 16.505 25.284 53.388 1.00 0.00 H -ATOM 706 HA ILE H 28 17.248 24.836 51.243 1.00 0.00 H -ATOM 707 HB ILE H 28 19.234 26.349 52.759 1.00 0.00 H -ATOM 708 HG12 ILE H 28 17.077 27.180 53.229 1.00 0.00 H -ATOM 709 HG13 ILE H 28 17.967 28.296 52.458 1.00 0.00 H -ATOM 710 HG21 ILE H 28 19.741 27.543 50.791 1.00 0.00 H -ATOM 711 HG22 ILE H 28 19.964 25.948 50.539 1.00 0.00 H -ATOM 712 HG23 ILE H 28 18.624 26.683 49.971 1.00 0.00 H -ATOM 713 HD11 ILE H 28 15.922 26.706 51.206 1.00 0.00 H -ATOM 714 HD12 ILE H 28 15.769 28.281 51.603 1.00 0.00 H -ATOM 715 HD13 ILE H 28 16.818 27.832 50.436 1.00 0.00 H -ATOM 716 H2 ILE H 28 16.829 23.701 53.164 1.00 0.00 H -ATOM 717 H3 ILE H 28 17.880 24.641 53.985 1.00 0.00 H -ATOM 718 N VAL H 29 18.988 23.323 50.501 1.00 0.00 N -ATOM 719 CA VAL H 29 19.963 22.319 50.075 1.00 0.00 C -ATOM 720 C VAL H 29 20.996 22.978 49.170 1.00 0.00 C -ATOM 721 O VAL H 29 20.630 23.637 48.188 1.00 0.00 O -ATOM 722 CB VAL H 29 19.277 21.167 49.288 1.00 0.00 C -ATOM 723 CG1 VAL H 29 20.312 20.169 48.796 1.00 0.00 C -ATOM 724 CG2 VAL H 29 18.246 20.476 50.160 1.00 0.00 C -ATOM 725 H VAL H 29 18.214 23.660 49.881 1.00 0.00 H -ATOM 726 HA VAL H 29 20.434 21.978 50.888 1.00 0.00 H -ATOM 727 HB VAL H 29 18.850 21.570 48.486 1.00 0.00 H -ATOM 728 HG11 VAL H 29 20.964 19.973 49.529 1.00 0.00 H -ATOM 729 HG12 VAL H 29 19.857 19.322 48.522 1.00 0.00 H -ATOM 730 HG13 VAL H 29 20.801 20.552 48.012 1.00 0.00 H -ATOM 731 HG21 VAL H 29 17.345 20.551 49.732 1.00 0.00 H -ATOM 732 HG22 VAL H 29 18.489 19.511 50.261 1.00 0.00 H -ATOM 733 HG23 VAL H 29 18.226 20.912 51.061 1.00 0.00 H -ATOM 734 N GLU H 30 22.276 22.794 49.496 1.00 0.00 N -ATOM 735 CA GLU H 30 23.382 23.346 48.713 1.00 0.00 C -ATOM 736 C GLU H 30 23.479 24.870 48.754 1.00 0.00 C -ATOM 737 O GLU H 30 23.925 25.502 47.789 1.00 0.00 O -ATOM 738 CB GLU H 30 23.322 22.857 47.262 1.00 0.00 C -ATOM 739 CG GLU H 30 23.667 21.386 47.095 1.00 0.00 C -ATOM 740 CD GLU H 30 25.126 21.098 47.388 1.00 0.00 C -ATOM 741 OE1 GLU H 30 25.970 21.319 46.492 1.00 0.00 O -ATOM 742 OE2 GLU H 30 25.434 20.658 48.515 1.00 0.00 O -ATOM 743 H GLU H 30 22.421 22.222 50.359 1.00 0.00 H -ATOM 744 HA GLU H 30 24.260 22.946 49.045 1.00 0.00 H -ATOM 745 HB2 GLU H 30 22.402 22.987 46.942 1.00 0.00 H -ATOM 746 HB3 GLU H 30 23.974 23.378 46.744 1.00 0.00 H -ATOM 747 HG2 GLU H 30 23.128 20.869 47.731 1.00 0.00 H -ATOM 748 HG3 GLU H 30 23.495 21.132 46.163 1.00 0.00 H -ATOM 749 N GLY H 31 23.046 25.457 49.864 1.00 0.00 N -ATOM 750 CA GLY H 31 23.178 26.889 50.046 1.00 0.00 C -ATOM 751 C GLY H 31 24.343 27.173 50.978 1.00 0.00 C -ATOM 752 O GLY H 31 25.128 26.267 51.284 1.00 0.00 O -ATOM 753 H GLY H 31 22.622 24.821 50.560 1.00 0.00 H -ATOM 754 HA2 GLY H 31 23.345 27.330 49.162 1.00 0.00 H -ATOM 755 HA3 GLY H 31 22.336 27.260 50.443 1.00 0.00 H -ATOM 756 N SER H 32 24.456 28.411 51.445 1.00 0.00 N -ATOM 757 CA SER H 32 25.520 28.786 52.368 1.00 0.00 C -ATOM 758 C SER H 32 24.936 29.605 53.501 1.00 0.00 C -ATOM 759 O SER H 32 23.750 29.961 53.465 1.00 0.00 O -ATOM 760 CB SER H 32 26.598 29.589 51.645 1.00 0.00 C -ATOM 761 OG SER H 32 26.058 30.767 51.076 1.00 0.00 O -ATOM 762 H SER H 32 23.735 29.075 51.102 1.00 0.00 H -ATOM 763 HA SER H 32 25.906 27.947 52.756 1.00 0.00 H -ATOM 764 HB2 SER H 32 27.306 29.839 52.299 1.00 0.00 H -ATOM 765 HB3 SER H 32 26.985 29.027 50.920 1.00 0.00 H -ATOM 766 HG SER H 32 25.887 31.438 51.797 1.00 0.00 H -ATOM 767 N ASP H 33 25.753 29.871 54.518 1.00 0.00 N -ATOM 768 CA ASP H 33 25.335 30.672 55.664 1.00 0.00 C -ATOM 769 C ASP H 33 25.047 32.088 55.207 1.00 0.00 C -ATOM 770 O ASP H 33 25.835 32.684 54.474 1.00 0.00 O -ATOM 771 CB ASP H 33 26.442 30.730 56.722 1.00 0.00 C -ATOM 772 CG ASP H 33 26.628 29.414 57.469 1.00 0.00 C -ATOM 773 OD1 ASP H 33 25.945 28.414 57.150 1.00 0.00 O -ATOM 774 OD2 ASP H 33 27.472 29.388 58.395 1.00 0.00 O -ATOM 775 H ASP H 33 26.707 29.462 54.425 1.00 0.00 H -ATOM 776 HA ASP H 33 24.473 30.285 55.997 1.00 0.00 H -ATOM 777 HB2 ASP H 33 27.295 30.957 56.263 1.00 0.00 H -ATOM 778 HB3 ASP H 33 26.204 31.437 57.379 1.00 0.00 H -ATOM 779 N ALA H 34 23.926 32.636 55.650 1.00 0.00 N -ATOM 780 CA ALA H 34 23.586 34.008 55.324 1.00 0.00 C -ATOM 781 C ALA H 34 24.484 34.937 56.128 1.00 0.00 C -ATOM 782 O ALA H 34 24.987 34.559 57.190 1.00 0.00 O -ATOM 783 CB ALA H 34 22.140 34.276 55.662 1.00 0.00 C -ATOM 784 H ALA H 34 23.333 32.017 56.231 1.00 0.00 H -ATOM 785 HA ALA H 34 23.753 34.165 54.351 1.00 0.00 H -ATOM 786 HB1 ALA H 34 21.675 33.415 55.878 1.00 0.00 H -ATOM 787 HB2 ALA H 34 22.083 34.886 56.455 1.00 0.00 H -ATOM 788 HB3 ALA H 34 21.682 34.708 54.883 1.00 0.00 H -ATOM 789 N GLU H 35 24.736 36.127 55.594 1.00 0.00 N -ATOM 790 CA GLU H 35 25.466 37.139 56.337 1.00 0.00 C -ATOM 791 C GLU H 35 24.483 37.805 57.268 1.00 0.00 C -ATOM 792 O GLU H 35 23.276 37.794 57.019 1.00 0.00 O -ATOM 793 CB GLU H 35 26.043 38.191 55.397 1.00 0.00 C -ATOM 794 CG GLU H 35 27.188 37.694 54.566 1.00 0.00 C -ATOM 795 CD GLU H 35 27.617 38.709 53.546 1.00 0.00 C -ATOM 796 OE1 GLU H 35 28.355 39.653 53.906 1.00 0.00 O -ATOM 797 OE2 GLU H 35 27.200 38.569 52.384 1.00 0.00 O -ATOM 798 H GLU H 35 24.377 36.262 54.633 1.00 0.00 H -ATOM 799 HA GLU H 35 26.196 36.714 56.861 1.00 0.00 H -ATOM 800 HB2 GLU H 35 25.321 38.472 54.787 1.00 0.00 H -ATOM 801 HB3 GLU H 35 26.368 38.938 55.951 1.00 0.00 H -ATOM 802 HG2 GLU H 35 27.953 37.522 55.157 1.00 0.00 H -ATOM 803 HG3 GLU H 35 26.901 36.888 54.083 1.00 0.00 H -ATOM 804 N ILE H 36 24.999 38.408 58.327 1.00 0.00 N -ATOM 805 CA ILE H 36 24.147 39.122 59.260 1.00 0.00 C -ATOM 806 C ILE H 36 23.484 40.305 58.538 1.00 0.00 C -ATOM 807 O ILE H 36 24.144 41.047 57.785 1.00 0.00 O -ATOM 808 CB ILE H 36 24.961 39.604 60.480 1.00 0.00 C -ATOM 809 CG1 ILE H 36 25.450 38.393 61.266 1.00 0.00 C -ATOM 810 CG2 ILE H 36 24.120 40.502 61.379 1.00 0.00 C -ATOM 811 CD1 ILE H 36 26.437 38.748 62.345 1.00 0.00 C -ATOM 812 H ILE H 36 26.024 38.328 58.426 1.00 0.00 H -ATOM 813 HA ILE H 36 23.408 38.499 59.510 1.00 0.00 H -ATOM 814 HB ILE H 36 25.750 40.096 60.143 1.00 0.00 H -ATOM 815 HG12 ILE H 36 24.661 37.944 61.679 1.00 0.00 H -ATOM 816 HG13 ILE H 36 25.883 37.760 60.627 1.00 0.00 H -ATOM 817 HG21 ILE H 36 24.673 40.812 62.150 1.00 0.00 H -ATOM 818 HG22 ILE H 36 23.804 41.292 60.858 1.00 0.00 H -ATOM 819 HG23 ILE H 36 23.333 39.990 61.718 1.00 0.00 H -ATOM 820 HD11 ILE H 36 26.011 39.378 62.995 1.00 0.00 H -ATOM 821 HD12 ILE H 36 26.722 37.918 62.825 1.00 0.00 H -ATOM 822 HD13 ILE H 36 27.238 39.186 61.936 1.00 0.00 H -ATOM 823 N GLY H 37 22.176 40.439 58.734 1.00 0.00 N -ATOM 824 CA GLY H 37 21.412 41.512 58.120 1.00 0.00 C -ATOM 825 C GLY H 37 21.173 41.352 56.626 1.00 0.00 C -ATOM 826 O GLY H 37 20.645 42.265 55.987 1.00 0.00 O -ATOM 827 H GLY H 37 21.755 39.718 59.357 1.00 0.00 H -ATOM 828 HA2 GLY H 37 20.507 41.593 58.593 1.00 0.00 H -ATOM 829 HA3 GLY H 37 21.891 42.402 58.285 1.00 0.00 H -ATOM 830 N MET H 38 21.525 40.192 56.075 1.00 0.00 N -ATOM 831 CA MET H 38 21.404 39.949 54.645 1.00 0.00 C -ATOM 832 C MET H 38 19.962 39.841 54.175 1.00 0.00 C -ATOM 833 O MET H 38 19.642 40.194 53.049 1.00 0.00 O -ATOM 834 CB MET H 38 22.154 38.682 54.264 1.00 0.00 C -ATOM 835 CG MET H 38 22.322 38.491 52.775 1.00 0.00 C -ATOM 836 SD MET H 38 23.145 36.946 52.417 1.00 0.00 S -ATOM 837 CE MET H 38 21.779 35.904 52.581 1.00 0.00 C -ATOM 838 H MET H 38 21.889 39.486 56.748 1.00 0.00 H -ATOM 839 HA MET H 38 21.834 40.729 54.156 1.00 0.00 H -ATOM 840 HB2 MET H 38 23.070 38.702 54.690 1.00 0.00 H -ATOM 841 HB3 MET H 38 21.658 37.883 54.636 1.00 0.00 H -ATOM 842 HG2 MET H 38 21.402 38.526 52.335 1.00 0.00 H -ATOM 843 HG3 MET H 38 22.848 39.281 52.400 1.00 0.00 H -ATOM 844 HE1 MET H 38 21.055 36.137 51.912 1.00 0.00 H -ATOM 845 HE2 MET H 38 22.034 34.936 52.430 1.00 0.00 H -ATOM 846 HE3 MET H 38 21.373 35.972 53.506 1.00 0.00 H -ATOM 847 N SER H 39 19.088 39.374 55.046 1.00 0.00 N -ATOM 848 CA SER H 39 17.694 39.168 54.690 1.00 0.00 C -ATOM 849 C SER H 39 16.853 39.635 55.879 1.00 0.00 C -ATOM 850 O SER H 39 16.167 38.845 56.528 1.00 0.00 O -ATOM 851 CB SER H 39 17.496 37.671 54.394 1.00 0.00 C -ATOM 852 OG SER H 39 16.188 37.372 53.937 1.00 0.00 O -ATOM 853 H SER H 39 19.474 39.170 55.990 1.00 0.00 H -ATOM 854 HA SER H 39 17.476 39.750 53.917 1.00 0.00 H -ATOM 855 HB2 SER H 39 18.157 37.396 53.694 1.00 0.00 H -ATOM 856 HB3 SER H 39 17.673 37.156 55.235 1.00 0.00 H -ATOM 857 HG SER H 39 15.530 37.555 54.666 1.00 0.00 H -ATOM 858 N PRO H 40 16.841 40.954 56.134 1.00 0.00 N -ATOM 859 CA PRO H 40 16.122 41.516 57.285 1.00 0.00 C -ATOM 860 C PRO H 40 14.610 41.372 57.277 1.00 0.00 C -ATOM 861 O PRO H 40 13.958 41.645 58.285 1.00 0.00 O -ATOM 862 CB PRO H 40 16.568 42.983 57.288 1.00 0.00 C -ATOM 863 CG PRO H 40 16.769 43.271 55.813 1.00 0.00 C -ATOM 864 CD PRO H 40 17.459 42.019 55.319 1.00 0.00 C -ATOM 865 HA PRO H 40 16.513 41.133 58.161 1.00 0.00 H -ATOM 866 HB2 PRO H 40 15.861 43.570 57.664 1.00 0.00 H -ATOM 867 HB3 PRO H 40 17.419 43.096 57.785 1.00 0.00 H -ATOM 868 HG2 PRO H 40 15.894 43.398 55.366 1.00 0.00 H -ATOM 869 HG3 PRO H 40 17.346 44.068 55.695 1.00 0.00 H -ATOM 870 HD2 PRO H 40 17.283 41.866 54.349 1.00 0.00 H -ATOM 871 HD3 PRO H 40 18.444 42.059 55.481 1.00 0.00 H -ATOM 872 N TRP H 41 14.053 40.925 56.156 1.00 0.00 N -ATOM 873 CA TRP H 41 12.617 40.662 56.059 1.00 0.00 C -ATOM 874 C TRP H 41 12.280 39.200 56.387 1.00 0.00 C -ATOM 875 O TRP H 41 11.110 38.830 56.441 1.00 0.00 O -ATOM 876 CB TRP H 41 12.117 40.997 54.651 1.00 0.00 C -ATOM 877 CG TRP H 41 13.109 40.639 53.578 1.00 0.00 C -ATOM 878 CD1 TRP H 41 13.371 39.393 53.076 1.00 0.00 C -ATOM 879 CD2 TRP H 41 14.028 41.532 52.934 1.00 0.00 C -ATOM 880 NE1 TRP H 41 14.403 39.461 52.174 1.00 0.00 N -ATOM 881 CE2 TRP H 41 14.825 40.759 52.067 1.00 0.00 C -ATOM 882 CE3 TRP H 41 14.260 42.915 53.016 1.00 0.00 C -ATOM 883 CZ2 TRP H 41 15.839 41.315 51.285 1.00 0.00 C -ATOM 884 CZ3 TRP H 41 15.271 43.474 52.237 1.00 0.00 C -ATOM 885 CH2 TRP H 41 16.049 42.669 51.384 1.00 0.00 C -ATOM 886 H TRP H 41 14.713 40.781 55.367 1.00 0.00 H -ATOM 887 HA TRP H 41 12.152 41.237 56.744 1.00 0.00 H -ATOM 888 HB2 TRP H 41 11.292 40.483 54.471 1.00 0.00 H -ATOM 889 HB3 TRP H 41 11.956 41.971 54.589 1.00 0.00 H -ATOM 890 HD1 TRP H 41 12.885 38.560 53.328 1.00 0.00 H -ATOM 891 HE1 TRP H 41 14.788 38.684 51.672 1.00 0.00 H -ATOM 892 HE3 TRP H 41 13.715 43.491 53.617 1.00 0.00 H -ATOM 893 HZ2 TRP H 41 16.387 40.733 50.677 1.00 0.00 H -ATOM 894 HZ3 TRP H 41 15.440 44.448 52.288 1.00 0.00 H -ATOM 895 HH2 TRP H 41 16.768 43.103 50.842 1.00 0.00 H -ATOM 896 N GLN H 42 13.298 38.369 56.588 1.00 0.00 N -ATOM 897 CA GLN H 42 13.073 36.954 56.871 1.00 0.00 C -ATOM 898 C GLN H 42 12.365 36.790 58.204 1.00 0.00 C -ATOM 899 O GLN H 42 12.800 37.346 59.221 1.00 0.00 O -ATOM 900 CB GLN H 42 14.398 36.186 56.889 1.00 0.00 C -ATOM 901 CG GLN H 42 14.270 34.692 57.198 1.00 0.00 C -ATOM 902 CD GLN H 42 13.638 33.909 56.072 1.00 0.00 C -ATOM 903 OE1 GLN H 42 12.828 33.023 56.305 1.00 0.00 O -ATOM 904 NE2 GLN H 42 13.995 34.242 54.844 1.00 0.00 N -ATOM 905 H GLN H 42 14.236 38.800 56.528 1.00 0.00 H -ATOM 906 HA GLN H 42 12.473 36.587 56.154 1.00 0.00 H -ATOM 907 HB2 GLN H 42 14.836 36.277 55.991 1.00 0.00 H -ATOM 908 HB3 GLN H 42 14.998 36.593 57.585 1.00 0.00 H -ATOM 909 HG2 GLN H 42 15.186 34.327 57.372 1.00 0.00 H -ATOM 910 HG3 GLN H 42 13.710 34.588 58.021 1.00 0.00 H -ATOM 911 HE21 GLN H 42 13.622 33.750 54.033 1.00 0.00 H -ATOM 912 HE22 GLN H 42 14.657 35.009 54.712 1.00 0.00 H -ATOM 913 N VAL H 43 11.269 36.042 58.198 1.00 0.00 N -ATOM 914 CA VAL H 43 10.496 35.808 59.407 1.00 0.00 C -ATOM 915 C VAL H 43 10.445 34.303 59.678 1.00 0.00 C -ATOM 916 O VAL H 43 10.459 33.495 58.741 1.00 0.00 O -ATOM 917 CB VAL H 43 9.054 36.370 59.259 1.00 0.00 C -ATOM 918 CG1 VAL H 43 8.178 35.979 60.461 1.00 0.00 C -ATOM 919 CG2 VAL H 43 9.099 37.892 59.103 1.00 0.00 C -ATOM 920 H VAL H 43 11.017 35.646 57.270 1.00 0.00 H -ATOM 921 HA VAL H 43 10.967 36.241 60.174 1.00 0.00 H -ATOM 922 HB VAL H 43 8.647 35.946 58.456 1.00 0.00 H -ATOM 923 HG11 VAL H 43 7.235 36.249 60.279 1.00 0.00 H -ATOM 924 HG12 VAL H 43 8.228 34.992 60.594 1.00 0.00 H -ATOM 925 HG13 VAL H 43 8.513 36.448 61.275 1.00 0.00 H -ATOM 926 HG21 VAL H 43 9.590 38.119 58.264 1.00 0.00 H -ATOM 927 HG22 VAL H 43 8.165 38.242 59.056 1.00 0.00 H -ATOM 928 HG23 VAL H 43 9.570 38.286 59.890 1.00 0.00 H -ATOM 929 N MET H 44 10.464 33.928 60.953 1.00 0.00 N -ATOM 930 CA MET H 44 10.331 32.529 61.346 1.00 0.00 C -ATOM 931 C MET H 44 8.951 32.300 61.940 1.00 0.00 C -ATOM 932 O MET H 44 8.515 33.057 62.812 1.00 0.00 O -ATOM 933 CB MET H 44 11.395 32.147 62.376 1.00 0.00 C -ATOM 934 CG MET H 44 11.301 30.696 62.830 1.00 0.00 C -ATOM 935 SD MET H 44 12.476 30.268 64.132 1.00 0.00 S -ATOM 936 CE MET H 44 14.023 30.196 63.245 1.00 0.00 C -ATOM 937 H MET H 44 10.580 34.705 61.634 1.00 0.00 H -ATOM 938 HA MET H 44 10.415 31.964 60.524 1.00 0.00 H -ATOM 939 HB2 MET H 44 12.306 32.296 61.977 1.00 0.00 H -ATOM 940 HB3 MET H 44 11.297 32.739 63.183 1.00 0.00 H -ATOM 941 HG2 MET H 44 10.335 30.516 63.138 1.00 0.00 H -ATOM 942 HG3 MET H 44 11.433 30.090 62.008 1.00 0.00 H -ATOM 943 HE1 MET H 44 13.928 29.599 62.445 1.00 0.00 H -ATOM 944 HE2 MET H 44 14.283 31.115 62.941 1.00 0.00 H -ATOM 945 HE3 MET H 44 14.740 29.833 63.843 1.00 0.00 H -ATOM 946 N LEU H 45 8.236 31.314 61.403 1.00 0.00 N -ATOM 947 CA LEU H 45 6.932 30.921 61.933 1.00 0.00 C -ATOM 948 C LEU H 45 7.232 29.862 62.988 1.00 0.00 C -ATOM 949 O LEU H 45 7.839 28.822 62.693 1.00 0.00 O -ATOM 950 CB LEU H 45 6.038 30.346 60.829 1.00 0.00 C -ATOM 951 CG LEU H 45 4.757 31.131 60.543 1.00 0.00 C -ATOM 952 CD1 LEU H 45 5.094 32.597 60.279 1.00 0.00 C -ATOM 953 CD2 LEU H 45 4.023 30.521 59.354 1.00 0.00 C -ATOM 954 H LEU H 45 8.681 30.853 60.583 1.00 0.00 H -ATOM 955 HA LEU H 45 6.519 31.698 62.375 1.00 0.00 H -ATOM 956 HB2 LEU H 45 6.568 30.324 59.989 1.00 0.00 H -ATOM 957 HB3 LEU H 45 5.772 29.429 61.099 1.00 0.00 H -ATOM 958 HG LEU H 45 4.153 31.069 61.333 1.00 0.00 H -ATOM 959 HD11 LEU H 45 5.704 32.660 59.489 1.00 0.00 H -ATOM 960 HD12 LEU H 45 4.252 33.103 60.093 1.00 0.00 H -ATOM 961 HD13 LEU H 45 5.546 32.983 61.082 1.00 0.00 H -ATOM 962 HD21 LEU H 45 3.787 29.571 59.560 1.00 0.00 H -ATOM 963 HD22 LEU H 45 3.188 31.041 59.176 1.00 0.00 H -ATOM 964 HD23 LEU H 45 4.613 30.551 58.547 1.00 0.00 H -ATOM 965 N PHE H 46 6.819 30.135 64.213 1.00 0.00 N -ATOM 966 CA PHE H 46 7.220 29.304 65.335 1.00 0.00 C -ATOM 967 C PHE H 46 6.007 28.787 66.089 1.00 0.00 C -ATOM 968 O PHE H 46 5.129 29.559 66.488 1.00 0.00 O -ATOM 969 CB PHE H 46 8.122 30.140 66.256 1.00 0.00 C -ATOM 970 CG PHE H 46 8.930 29.331 67.229 1.00 0.00 C -ATOM 971 CD1 PHE H 46 9.927 28.477 66.781 1.00 0.00 C -ATOM 972 CD2 PHE H 46 8.710 29.447 68.601 1.00 0.00 C -ATOM 973 CE1 PHE H 46 10.699 27.747 67.680 1.00 0.00 C -ATOM 974 CE2 PHE H 46 9.476 28.724 69.512 1.00 0.00 C -ATOM 975 CZ PHE H 46 10.475 27.871 69.048 1.00 0.00 C -ATOM 976 H PHE H 46 6.206 30.964 64.300 1.00 0.00 H -ATOM 977 HA PHE H 46 7.690 28.499 64.953 1.00 0.00 H -ATOM 978 HB2 PHE H 46 8.749 30.647 65.681 1.00 0.00 H -ATOM 979 HB3 PHE H 46 7.538 30.751 66.773 1.00 0.00 H -ATOM 980 HD1 PHE H 46 10.099 28.381 65.804 1.00 0.00 H -ATOM 981 HD2 PHE H 46 7.993 30.058 68.935 1.00 0.00 H -ATOM 982 HE1 PHE H 46 11.415 27.132 67.335 1.00 0.00 H -ATOM 983 HE2 PHE H 46 9.303 28.820 70.501 1.00 0.00 H -ATOM 984 HZ PHE H 46 11.030 27.350 69.692 1.00 0.00 H -ATOM 985 N ARG H 47 5.928 27.471 66.237 1.00 0.00 N -ATOM 986 CA ARG H 47 4.836 26.879 66.997 1.00 0.00 C -ATOM 987 C ARG H 47 5.112 27.020 68.503 1.00 0.00 C -ATOM 988 O ARG H 47 6.250 26.835 68.955 1.00 0.00 O -ATOM 989 CB ARG H 47 4.648 25.412 66.608 1.00 0.00 C -ATOM 990 CG ARG H 47 3.728 24.672 67.556 1.00 0.00 C -ATOM 991 CD ARG H 47 2.601 23.980 66.855 1.00 0.00 C -ATOM 992 NE ARG H 47 2.996 22.684 66.317 1.00 0.00 N -ATOM 993 CZ ARG H 47 2.317 21.563 66.530 1.00 0.00 C -ATOM 994 NH1 ARG H 47 1.243 21.576 67.314 1.00 0.00 N -ATOM 995 NH2 ARG H 47 2.692 20.444 65.930 1.00 0.00 N -ATOM 996 H ARG H 47 6.678 26.928 65.785 1.00 0.00 H -ATOM 997 HA ARG H 47 3.986 27.365 66.786 1.00 0.00 H -ATOM 998 HB2 ARG H 47 4.253 25.380 65.701 1.00 0.00 H -ATOM 999 HB3 ARG H 47 5.534 24.970 66.625 1.00 0.00 H -ATOM 1000 HG2 ARG H 47 4.260 23.985 68.062 1.00 0.00 H -ATOM 1001 HG3 ARG H 47 3.340 25.325 68.215 1.00 0.00 H -ATOM 1002 HD2 ARG H 47 1.853 23.847 67.506 1.00 0.00 H -ATOM 1003 HD3 ARG H 47 2.288 24.562 66.103 1.00 0.00 H -ATOM 1004 HE ARG H 47 3.826 22.637 65.756 1.00 0.00 H -ATOM 1005 HH11 ARG H 47 0.920 22.418 67.734 1.00 0.00 H -ATOM 1006 HH12 ARG H 47 0.745 20.716 67.485 1.00 0.00 H -ATOM 1007 HH21 ARG H 47 3.474 20.450 65.302 1.00 0.00 H -ATOM 1008 HH22 ARG H 47 2.198 19.591 66.099 1.00 0.00 H -ATOM 1009 N LYS H 48 4.077 27.366 69.266 1.00 0.00 N -ATOM 1010 CA LYS H 48 4.216 27.553 70.708 1.00 0.00 C -ATOM 1011 C LYS H 48 4.367 26.251 71.488 1.00 0.00 C -ATOM 1012 O LYS H 48 5.239 26.158 72.349 1.00 0.00 O -ATOM 1013 CB LYS H 48 3.058 28.382 71.258 1.00 0.00 C -ATOM 1014 CG LYS H 48 2.973 29.725 70.586 1.00 0.00 C -ATOM 1015 CD LYS H 48 2.336 30.783 71.450 1.00 0.00 C -ATOM 1016 CE LYS H 48 0.882 30.511 71.695 1.00 0.00 C -ATOM 1017 NZ LYS H 48 0.182 31.761 72.104 1.00 0.00 N -ATOM 1018 H LYS H 48 3.181 27.489 68.757 1.00 0.00 H -ATOM 1019 HA LYS H 48 5.037 28.131 70.883 1.00 0.00 H -ATOM 1020 HB2 LYS H 48 2.217 27.887 71.093 1.00 0.00 H -ATOM 1021 HB3 LYS H 48 3.208 28.517 72.227 1.00 0.00 H -ATOM 1022 HG2 LYS H 48 3.904 30.028 70.335 1.00 0.00 H -ATOM 1023 HG3 LYS H 48 2.438 29.635 69.734 1.00 0.00 H -ATOM 1024 HD2 LYS H 48 2.813 30.811 72.330 1.00 0.00 H -ATOM 1025 HD3 LYS H 48 2.427 31.670 70.995 1.00 0.00 H -ATOM 1026 HE2 LYS H 48 0.461 30.163 70.858 1.00 0.00 H -ATOM 1027 HE3 LYS H 48 0.786 29.833 72.423 1.00 0.00 H -ATOM 1028 HZ1 LYS H 48 -0.276 31.612 72.980 1.00 0.00 H -ATOM 1029 HZ2 LYS H 48 0.849 32.499 72.196 1.00 0.00 H -ATOM 1030 HZ3 LYS H 48 -0.494 32.004 71.409 1.00 0.00 H -ATOM 1031 N SER H 49 3.549 25.245 71.181 1.00 0.00 N -ATOM 1032 CA SER H 49 3.622 23.949 71.866 1.00 0.00 C -ATOM 1033 C SER H 49 3.297 22.778 70.953 1.00 0.00 C -ATOM 1034 O SER H 49 2.154 22.615 70.530 1.00 0.00 O -ATOM 1035 CB SER H 49 2.680 23.913 73.075 1.00 0.00 C -ATOM 1036 OG SER H 49 3.239 24.596 74.187 1.00 0.00 O -ATOM 1037 H SER H 49 2.866 25.452 70.428 1.00 0.00 H -ATOM 1038 HA SER H 49 4.572 23.831 72.201 1.00 0.00 H -ATOM 1039 HB2 SER H 49 1.821 24.350 72.825 1.00 0.00 H -ATOM 1040 HB3 SER H 49 2.519 22.962 73.327 1.00 0.00 H -ATOM 1041 HG SER H 49 3.942 25.229 73.868 1.00 0.00 H -ATOM 1042 N PRO H 50 4.294 21.928 70.651 1.00 0.00 N -ATOM 1043 CA PRO H 50 5.677 22.038 71.119 1.00 0.00 C -ATOM 1044 C PRO H 50 6.449 23.101 70.343 1.00 0.00 C -ATOM 1045 O PRO H 50 6.105 23.424 69.205 1.00 0.00 O -ATOM 1046 CB PRO H 50 6.235 20.642 70.850 1.00 0.00 C -ATOM 1047 CG PRO H 50 5.538 20.252 69.595 1.00 0.00 C -ATOM 1048 CD PRO H 50 4.109 20.687 69.871 1.00 0.00 C -ATOM 1049 HA PRO H 50 5.705 22.230 72.110 1.00 0.00 H -ATOM 1050 HB2 PRO H 50 7.222 20.676 70.719 1.00 0.00 H -ATOM 1051 HB3 PRO H 50 6.010 20.022 71.596 1.00 0.00 H -ATOM 1052 HG2 PRO H 50 5.906 20.740 68.814 1.00 0.00 H -ATOM 1053 HG3 PRO H 50 5.583 19.272 69.451 1.00 0.00 H -ATOM 1054 HD2 PRO H 50 3.620 20.873 69.025 1.00 0.00 H -ATOM 1055 HD3 PRO H 50 3.621 20.003 70.407 1.00 0.00 H -ATOM 1056 N GLN H 51 7.492 23.643 70.961 1.00 0.00 N -ATOM 1057 CA GLN H 51 8.316 24.655 70.322 1.00 0.00 C -ATOM 1058 C GLN H 51 8.994 24.061 69.101 1.00 0.00 C -ATOM 1059 O GLN H 51 9.884 23.213 69.229 1.00 0.00 O -ATOM 1060 CB GLN H 51 9.387 25.177 71.289 1.00 0.00 C -ATOM 1061 CG GLN H 51 8.976 26.378 72.141 1.00 0.00 C -ATOM 1062 CD GLN H 51 8.109 26.018 73.332 1.00 0.00 C -ATOM 1063 H GLN H 51 7.662 23.286 71.922 1.00 0.00 H -ATOM 1064 HA GLN H 51 7.716 25.396 70.012 1.00 0.00 H -ATOM 1065 HB2 GLN H 51 9.647 24.431 71.913 1.00 0.00 H -ATOM 1066 HB3 GLN H 51 10.200 25.441 70.755 1.00 0.00 H -ATOM 1067 HG2 GLN H 51 9.809 26.829 72.476 1.00 0.00 H -ATOM 1068 HG3 GLN H 51 8.471 27.021 71.559 1.00 0.00 H -ATOM 1069 OE1 GLN H 51 8.115 24.876 73.804 1.00 0.00 O -ATOM 1070 NE2 GLN H 51 7.389 27.003 73.853 1.00 0.00 N -ATOM 1071 HE21 GLN H 51 6.772 26.836 74.646 1.00 0.00 H -ATOM 1072 HE22 GLN H 51 7.462 27.935 73.448 1.00 0.00 H -ATOM 1073 N GLU H 52 8.580 24.502 67.919 1.00 0.00 N -ATOM 1074 CA GLU H 52 9.198 24.028 66.690 1.00 0.00 C -ATOM 1075 C GLU H 52 9.053 25.019 65.532 1.00 0.00 C -ATOM 1076 O GLU H 52 8.131 25.842 65.513 1.00 0.00 O -ATOM 1077 CB GLU H 52 8.637 22.653 66.299 1.00 0.00 C -ATOM 1078 CG GLU H 52 7.123 22.609 66.120 1.00 0.00 C -ATOM 1079 CD GLU H 52 6.612 21.260 65.623 1.00 0.00 C -ATOM 1080 OE1 GLU H 52 7.376 20.267 65.650 1.00 0.00 O -ATOM 1081 OE2 GLU H 52 5.434 21.197 65.202 1.00 0.00 O -ATOM 1082 H GLU H 52 7.808 25.187 67.950 1.00 0.00 H -ATOM 1083 HA GLU H 52 10.184 23.849 66.851 1.00 0.00 H -ATOM 1084 HB2 GLU H 52 9.046 22.398 65.439 1.00 0.00 H -ATOM 1085 HB3 GLU H 52 8.870 22.020 67.017 1.00 0.00 H -ATOM 1086 HG2 GLU H 52 6.704 22.779 66.994 1.00 0.00 H -ATOM 1087 HG3 GLU H 52 6.870 23.284 65.450 1.00 0.00 H -ATOM 1088 N LEU H 53 10.005 24.966 64.603 1.00 0.00 N -ATOM 1089 CA LEU H 53 9.975 25.783 63.397 1.00 0.00 C -ATOM 1090 C LEU H 53 8.907 25.192 62.499 1.00 0.00 C -ATOM 1091 O LEU H 53 8.943 23.994 62.200 1.00 0.00 O -ATOM 1092 CB LEU H 53 11.321 25.709 62.669 1.00 0.00 C -ATOM 1093 CG LEU H 53 11.372 26.173 61.205 1.00 0.00 C -ATOM 1094 CD1 LEU H 53 11.330 27.682 61.122 1.00 0.00 C -ATOM 1095 CD2 LEU H 53 12.634 25.648 60.536 1.00 0.00 C -ATOM 1096 H LEU H 53 10.773 24.289 64.814 1.00 0.00 H -ATOM 1097 HA LEU H 53 9.711 26.706 63.642 1.00 0.00 H -ATOM 1098 HB2 LEU H 53 11.976 26.273 63.179 1.00 0.00 H -ATOM 1099 HB3 LEU H 53 11.626 24.755 62.686 1.00 0.00 H -ATOM 1100 HG LEU H 53 10.588 25.786 60.720 1.00 0.00 H -ATOM 1101 HD11 LEU H 53 12.114 28.071 61.610 1.00 0.00 H -ATOM 1102 HD12 LEU H 53 11.364 27.970 60.163 1.00 0.00 H -ATOM 1103 HD13 LEU H 53 10.484 28.021 61.537 1.00 0.00 H -ATOM 1104 HD21 LEU H 53 12.636 24.648 60.564 1.00 0.00 H -ATOM 1105 HD22 LEU H 53 12.660 25.954 59.584 1.00 0.00 H -ATOM 1106 HD23 LEU H 53 13.438 25.996 61.019 1.00 0.00 H -ATOM 1107 N LEU H 54 7.943 26.015 62.099 1.00 0.00 N -ATOM 1108 CA LEU H 54 6.903 25.572 61.180 1.00 0.00 C -ATOM 1109 C LEU H 54 7.255 25.890 59.733 1.00 0.00 C -ATOM 1110 O LEU H 54 7.234 25.013 58.872 1.00 0.00 O -ATOM 1111 CB LEU H 54 5.571 26.234 61.517 1.00 0.00 C -ATOM 1112 CG LEU H 54 4.943 25.868 62.851 1.00 0.00 C -ATOM 1113 CD1 LEU H 54 3.577 26.497 62.897 1.00 0.00 C -ATOM 1114 CD2 LEU H 54 4.842 24.345 63.010 1.00 0.00 C -ATOM 1115 H LEU H 54 7.996 26.974 62.488 1.00 0.00 H -ATOM 1116 HA LEU H 54 6.800 24.571 61.269 1.00 0.00 H -ATOM 1117 HB2 LEU H 54 5.714 27.225 61.514 1.00 0.00 H -ATOM 1118 HB3 LEU H 54 4.919 25.989 60.800 1.00 0.00 H -ATOM 1119 HG LEU H 54 5.504 26.227 63.584 1.00 0.00 H -ATOM 1120 HD11 LEU H 54 3.014 26.150 62.143 1.00 0.00 H -ATOM 1121 HD12 LEU H 54 3.127 26.278 63.767 1.00 0.00 H -ATOM 1122 HD13 LEU H 54 3.655 27.494 62.813 1.00 0.00 H -ATOM 1123 HD21 LEU H 54 5.757 23.949 62.964 1.00 0.00 H -ATOM 1124 HD22 LEU H 54 4.427 24.134 63.893 1.00 0.00 H -ATOM 1125 HD23 LEU H 54 4.277 23.975 62.274 1.00 0.00 H -ATOM 1126 N CYS H 55 7.639 27.139 59.487 1.00 0.00 N -ATOM 1127 CA CYS H 55 7.832 27.636 58.131 1.00 0.00 C -ATOM 1128 C CYS H 55 8.585 28.949 58.160 1.00 0.00 C -ATOM 1129 O CYS H 55 8.820 29.519 59.232 1.00 0.00 O -ATOM 1130 CB CYS H 55 6.465 27.943 57.529 1.00 0.00 C -ATOM 1131 SG CYS H 55 5.625 26.597 56.648 1.00 0.00 S -ATOM 1132 H CYS H 55 7.788 27.722 60.337 1.00 0.00 H -ATOM 1133 HA CYS H 55 8.384 26.966 57.626 1.00 0.00 H -ATOM 1134 HB2 CYS H 55 5.858 28.253 58.276 1.00 0.00 H -ATOM 1135 HB3 CYS H 55 6.576 28.716 56.885 1.00 0.00 H -ATOM 1136 N GLY H 56 8.914 29.440 56.970 1.00 0.00 N -ATOM 1137 CA GLY H 56 9.478 30.770 56.824 1.00 0.00 C -ATOM 1138 C GLY H 56 8.337 31.728 56.520 1.00 0.00 C -ATOM 1139 O GLY H 56 7.166 31.323 56.380 1.00 0.00 O -ATOM 1140 H GLY H 56 8.735 28.800 56.171 1.00 0.00 H -ATOM 1141 HA2 GLY H 56 9.924 31.044 57.670 1.00 0.00 H -ATOM 1142 HA3 GLY H 56 10.130 30.781 56.072 1.00 0.00 H -ATOM 1143 N ALA H 57 8.666 33.006 56.421 1.00 0.00 N -ATOM 1144 CA ALA H 57 7.682 34.038 56.123 1.00 0.00 C -ATOM 1145 C ALA H 57 8.492 35.300 55.850 1.00 0.00 C -ATOM 1146 O ALA H 57 9.718 35.268 55.953 1.00 0.00 O -ATOM 1147 CB ALA H 57 6.734 34.237 57.311 1.00 0.00 C -ATOM 1148 H ALA H 57 9.677 33.209 56.573 1.00 0.00 H -ATOM 1149 HA ALA H 57 7.191 33.792 55.305 1.00 0.00 H -ATOM 1150 HB1 ALA H 57 5.861 34.590 56.980 1.00 0.00 H -ATOM 1151 HB2 ALA H 57 6.591 33.361 57.768 1.00 0.00 H -ATOM 1152 HB3 ALA H 57 7.139 34.888 57.950 1.00 0.00 H -ATOM 1153 N SER H 58 7.830 36.391 55.477 1.00 0.00 N -ATOM 1154 CA SER H 58 8.537 37.630 55.175 1.00 0.00 C -ATOM 1155 C SER H 58 7.785 38.822 55.751 1.00 0.00 C -ATOM 1156 O SER H 58 6.559 38.803 55.862 1.00 0.00 O -ATOM 1157 CB SER H 58 8.681 37.814 53.662 1.00 0.00 C -ATOM 1158 OG SER H 58 7.399 37.962 53.077 1.00 0.00 O -ATOM 1159 H SER H 58 6.804 36.286 55.422 1.00 0.00 H -ATOM 1160 HA SER H 58 9.439 37.591 55.616 1.00 0.00 H -ATOM 1161 HB2 SER H 58 9.214 38.629 53.488 1.00 0.00 H -ATOM 1162 HB3 SER H 58 9.120 37.012 53.283 1.00 0.00 H -ATOM 1163 HG SER H 58 6.774 37.288 53.468 1.00 0.00 H -ATOM 1164 N LEU H 59 8.529 39.871 56.084 1.00 0.00 N -ATOM 1165 CA LEU H 59 7.964 41.094 56.644 1.00 0.00 C -ATOM 1166 C LEU H 59 7.729 42.045 55.467 1.00 0.00 C -ATOM 1167 O LEU H 59 8.673 42.361 54.740 1.00 0.00 O -ATOM 1168 CB LEU H 59 8.991 41.713 57.603 1.00 0.00 C -ATOM 1169 CG LEU H 59 8.618 42.344 58.949 1.00 0.00 C -ATOM 1170 CD1 LEU H 59 9.293 43.705 59.072 1.00 0.00 C -ATOM 1171 CD2 LEU H 59 7.124 42.446 59.136 1.00 0.00 C -ATOM 1172 H LEU H 59 9.553 39.745 55.911 1.00 0.00 H -ATOM 1173 HA LEU H 59 7.090 40.886 57.057 1.00 0.00 H -ATOM 1174 HB2 LEU H 59 9.689 40.984 57.805 1.00 0.00 H -ATOM 1175 HB3 LEU H 59 9.500 42.432 57.074 1.00 0.00 H -ATOM 1176 HG LEU H 59 8.931 41.751 59.683 1.00 0.00 H -ATOM 1177 HD11 LEU H 59 8.986 44.298 58.328 1.00 0.00 H -ATOM 1178 HD12 LEU H 59 9.051 44.119 59.950 1.00 0.00 H -ATOM 1179 HD13 LEU H 59 10.285 43.591 59.019 1.00 0.00 H -ATOM 1180 HD21 LEU H 59 6.713 41.532 59.100 1.00 0.00 H -ATOM 1181 HD22 LEU H 59 6.919 42.862 60.025 1.00 0.00 H -ATOM 1182 HD23 LEU H 59 6.727 43.013 58.410 1.00 0.00 H -ATOM 1183 N ILE H 60 6.491 42.483 55.256 1.00 0.00 N -ATOM 1184 CA ILE H 60 6.210 43.406 54.155 1.00 0.00 C -ATOM 1185 C ILE H 60 5.840 44.831 54.619 1.00 0.00 C -ATOM 1186 O ILE H 60 5.806 45.760 53.812 1.00 0.00 O -ATOM 1187 CB ILE H 60 5.151 42.846 53.155 1.00 0.00 C -ATOM 1188 CG1 ILE H 60 3.812 42.589 53.852 1.00 0.00 C -ATOM 1189 CG2 ILE H 60 5.676 41.565 52.513 1.00 0.00 C -ATOM 1190 CD1 ILE H 60 2.668 42.221 52.905 1.00 0.00 C -ATOM 1191 H ILE H 60 5.777 42.131 55.907 1.00 0.00 H -ATOM 1192 HA ILE H 60 7.072 43.496 53.631 1.00 0.00 H -ATOM 1193 HB ILE H 60 5.010 43.536 52.452 1.00 0.00 H -ATOM 1194 HG12 ILE H 60 3.932 41.846 54.509 1.00 0.00 H -ATOM 1195 HG13 ILE H 60 3.552 43.416 54.351 1.00 0.00 H -ATOM 1196 HG21 ILE H 60 5.017 41.238 51.839 1.00 0.00 H -ATOM 1197 HG22 ILE H 60 6.548 41.752 52.065 1.00 0.00 H -ATOM 1198 HG23 ILE H 60 5.805 40.870 53.217 1.00 0.00 H -ATOM 1199 HD11 ILE H 60 2.911 41.389 52.414 1.00 0.00 H -ATOM 1200 HD12 ILE H 60 1.841 42.072 53.440 1.00 0.00 H -ATOM 1201 HD13 ILE H 60 2.528 42.969 52.262 1.00 0.00 H -ATOM 1202 N SER H 61 5.597 45.000 55.917 1.00 0.00 N -ATOM 1203 CA SER H 61 5.381 46.320 56.526 1.00 0.00 C -ATOM 1204 C SER H 61 5.629 46.137 58.025 1.00 0.00 C -ATOM 1205 O SER H 61 6.024 45.048 58.448 1.00 0.00 O -ATOM 1206 CB SER H 61 3.958 46.832 56.278 1.00 0.00 C -ATOM 1207 OG SER H 61 3.021 46.190 57.118 1.00 0.00 O -ATOM 1208 H SER H 61 5.572 44.113 56.470 1.00 0.00 H -ATOM 1209 HA SER H 61 6.066 46.937 56.176 1.00 0.00 H -ATOM 1210 HB2 SER H 61 3.937 47.814 56.455 1.00 0.00 H -ATOM 1211 HB3 SER H 61 3.718 46.655 55.326 1.00 0.00 H -ATOM 1212 HG SER H 61 2.940 45.228 56.857 1.00 0.00 H -ATOM 1213 N ASP H 62 5.393 47.169 58.834 1.00 0.00 N -ATOM 1214 CA ASP H 62 5.617 47.043 60.277 1.00 0.00 C -ATOM 1215 C ASP H 62 4.571 46.169 60.975 1.00 0.00 C -ATOM 1216 O ASP H 62 4.772 45.734 62.106 1.00 0.00 O -ATOM 1217 CB ASP H 62 5.700 48.426 60.943 1.00 0.00 C -ATOM 1218 CG ASP H 62 4.378 49.170 60.942 1.00 0.00 C -ATOM 1219 OD1 ASP H 62 3.497 48.884 60.104 1.00 0.00 O -ATOM 1220 OD2 ASP H 62 4.226 50.068 61.790 1.00 0.00 O -ATOM 1221 H ASP H 62 5.055 48.024 58.377 1.00 0.00 H -ATOM 1222 HA ASP H 62 6.513 46.584 60.400 1.00 0.00 H -ATOM 1223 HB2 ASP H 62 5.993 48.293 61.884 1.00 0.00 H -ATOM 1224 HB3 ASP H 62 6.372 48.963 60.445 1.00 0.00 H -ATOM 1225 N ARG H 63 3.490 45.865 60.262 1.00 0.00 N -ATOM 1226 CA ARG H 63 2.356 45.130 60.816 1.00 0.00 C -ATOM 1227 C ARG H 63 1.976 43.851 60.069 1.00 0.00 C -ATOM 1228 O ARG H 63 1.118 43.104 60.536 1.00 0.00 O -ATOM 1229 CB ARG H 63 1.132 46.043 60.798 1.00 0.00 C -ATOM 1230 CG ARG H 63 0.549 46.376 62.139 1.00 0.00 C -ATOM 1231 CD ARG H 63 -0.330 47.604 61.997 1.00 0.00 C -ATOM 1232 NE ARG H 63 0.452 48.735 61.499 1.00 0.00 N -ATOM 1233 CZ ARG H 63 0.395 49.966 61.998 1.00 0.00 C -ATOM 1234 NH1 ARG H 63 -0.446 50.247 62.985 1.00 0.00 N -ATOM 1235 NH2 ARG H 63 1.214 50.903 61.542 1.00 0.00 N -ATOM 1236 H ARG H 63 3.522 46.197 59.270 1.00 0.00 H -ATOM 1237 HA ARG H 63 2.575 44.880 61.786 1.00 0.00 H -ATOM 1238 HB2 ARG H 63 1.395 46.901 60.345 1.00 0.00 H -ATOM 1239 HB3 ARG H 63 0.422 45.594 60.246 1.00 0.00 H -ATOM 1240 HG2 ARG H 63 -0.014 45.630 62.461 1.00 0.00 H -ATOM 1241 HG3 ARG H 63 1.270 46.587 62.780 1.00 0.00 H -ATOM 1242 HD2 ARG H 63 -1.053 47.397 61.354 1.00 0.00 H -ATOM 1243 HD3 ARG H 63 -0.698 47.827 62.889 1.00 0.00 H -ATOM 1244 HE ARG H 63 1.076 48.569 60.725 1.00 0.00 H -ATOM 1245 HH11 ARG H 63 -1.030 49.544 63.381 1.00 0.00 H -ATOM 1246 HH12 ARG H 63 -0.495 51.188 63.343 1.00 0.00 H -ATOM 1247 HH21 ARG H 63 1.888 50.674 60.835 1.00 0.00 H -ATOM 1248 HH22 ARG H 63 1.164 51.834 61.899 1.00 0.00 H -ATOM 1249 N TRP H 64 2.555 43.624 58.894 1.00 0.00 N -ATOM 1250 CA TRP H 64 2.129 42.506 58.056 1.00 0.00 C -ATOM 1251 C TRP H 64 3.208 41.519 57.663 1.00 0.00 C -ATOM 1252 O TRP H 64 4.323 41.898 57.297 1.00 0.00 O -ATOM 1253 CB TRP H 64 1.440 43.031 56.800 1.00 0.00 C -ATOM 1254 CG TRP H 64 0.140 43.711 57.073 1.00 0.00 C -ATOM 1255 CD1 TRP H 64 -0.064 45.053 57.228 1.00 0.00 C -ATOM 1256 CD2 TRP H 64 -1.152 43.092 57.178 1.00 0.00 C -ATOM 1257 NE1 TRP H 64 -1.400 45.309 57.413 1.00 0.00 N -ATOM 1258 CE2 TRP H 64 -2.093 44.125 57.384 1.00 0.00 C -ATOM 1259 CE3 TRP H 64 -1.605 41.768 57.111 1.00 0.00 C -ATOM 1260 CZ2 TRP H 64 -3.468 43.876 57.519 1.00 0.00 C -ATOM 1261 CZ3 TRP H 64 -2.970 41.520 57.247 1.00 0.00 C -ATOM 1262 CH2 TRP H 64 -3.885 42.571 57.448 1.00 0.00 C -ATOM 1263 H TRP H 64 3.305 44.283 58.636 1.00 0.00 H -ATOM 1264 HA TRP H 64 1.414 41.989 58.583 1.00 0.00 H -ATOM 1265 HB2 TRP H 64 2.035 43.693 56.359 1.00 0.00 H -ATOM 1266 HB3 TRP H 64 1.255 42.268 56.191 1.00 0.00 H -ATOM 1267 HD1 TRP H 64 0.653 45.748 57.210 1.00 0.00 H -ATOM 1268 HE1 TRP H 64 -1.807 46.213 57.548 1.00 0.00 H -ATOM 1269 HE3 TRP H 64 -0.972 41.014 56.968 1.00 0.00 H -ATOM 1270 HZ2 TRP H 64 -4.105 44.636 57.662 1.00 0.00 H -ATOM 1271 HZ3 TRP H 64 -3.298 40.583 57.201 1.00 0.00 H -ATOM 1272 HH2 TRP H 64 -4.855 42.350 57.539 1.00 0.00 H -ATOM 1273 N VAL H 65 2.844 40.243 57.706 1.00 0.00 N -ATOM 1274 CA VAL H 65 3.753 39.162 57.355 1.00 0.00 C -ATOM 1275 C VAL H 65 3.108 38.323 56.252 1.00 0.00 C -ATOM 1276 O VAL H 65 1.914 38.045 56.295 1.00 0.00 O -ATOM 1277 CB VAL H 65 4.079 38.293 58.607 1.00 0.00 C -ATOM 1278 CG1 VAL H 65 4.895 37.066 58.230 1.00 0.00 C -ATOM 1279 CG2 VAL H 65 4.859 39.128 59.614 1.00 0.00 C -ATOM 1280 H VAL H 65 1.858 40.084 58.011 1.00 0.00 H -ATOM 1281 HA VAL H 65 4.591 39.560 56.987 1.00 0.00 H -ATOM 1282 HB VAL H 65 3.212 37.970 58.976 1.00 0.00 H -ATOM 1283 HG11 VAL H 65 4.362 36.240 58.414 1.00 0.00 H -ATOM 1284 HG12 VAL H 65 5.125 37.103 57.257 1.00 0.00 H -ATOM 1285 HG13 VAL H 65 5.736 37.045 58.770 1.00 0.00 H -ATOM 1286 HG21 VAL H 65 5.401 39.812 59.126 1.00 0.00 H -ATOM 1287 HG22 VAL H 65 4.218 39.584 60.231 1.00 0.00 H -ATOM 1288 HG23 VAL H 65 5.465 38.530 60.139 1.00 0.00 H -ATOM 1289 N LEU H 66 3.905 37.950 55.260 1.00 0.00 N -ATOM 1290 CA LEU H 66 3.432 37.163 54.122 1.00 0.00 C -ATOM 1291 C LEU H 66 4.035 35.757 54.184 1.00 0.00 C -ATOM 1292 O LEU H 66 5.250 35.601 54.387 1.00 0.00 O -ATOM 1293 CB LEU H 66 3.860 37.851 52.821 1.00 0.00 C -ATOM 1294 CG LEU H 66 3.380 37.304 51.478 1.00 0.00 C -ATOM 1295 CD1 LEU H 66 1.872 37.448 51.368 1.00 0.00 C -ATOM 1296 CD2 LEU H 66 4.072 38.069 50.359 1.00 0.00 C -ATOM 1297 H LEU H 66 4.897 38.264 55.359 1.00 0.00 H -ATOM 1298 HA LEU H 66 2.437 37.082 54.179 1.00 0.00 H -ATOM 1299 HB2 LEU H 66 3.555 38.815 52.875 1.00 0.00 H -ATOM 1300 HB3 LEU H 66 4.871 37.852 52.798 1.00 0.00 H -ATOM 1301 HG LEU H 66 3.628 36.340 51.412 1.00 0.00 H -ATOM 1302 HD11 LEU H 66 1.621 38.414 51.437 1.00 0.00 H -ATOM 1303 HD12 LEU H 66 1.564 37.088 50.486 1.00 0.00 H -ATOM 1304 HD13 LEU H 66 1.431 36.937 52.107 1.00 0.00 H -ATOM 1305 HD21 LEU H 66 5.063 37.952 50.437 1.00 0.00 H -ATOM 1306 HD22 LEU H 66 3.764 37.718 49.474 1.00 0.00 H -ATOM 1307 HD23 LEU H 66 3.845 39.041 50.428 1.00 0.00 H -ATOM 1308 N THR H 67 3.199 34.740 53.980 1.00 0.00 N -ATOM 1309 CA THR H 67 3.667 33.353 54.005 1.00 0.00 C -ATOM 1310 C THR H 67 2.797 32.482 53.076 1.00 0.00 C -ATOM 1311 O THR H 67 1.955 32.999 52.339 1.00 0.00 O -ATOM 1312 CB THR H 67 3.692 32.794 55.480 1.00 0.00 C -ATOM 1313 OG1 THR H 67 4.424 31.567 55.528 1.00 0.00 O -ATOM 1314 CG2 THR H 67 2.287 32.580 56.023 1.00 0.00 C -ATOM 1315 H THR H 67 2.215 35.009 53.807 1.00 0.00 H -ATOM 1316 HA THR H 67 4.608 33.324 53.664 1.00 0.00 H -ATOM 1317 HB THR H 67 4.164 33.481 56.066 1.00 0.00 H -ATOM 1318 HG21 THR H 67 2.332 32.105 56.905 1.00 0.00 H -ATOM 1319 HG22 THR H 67 1.833 33.465 56.150 1.00 0.00 H -ATOM 1320 HG23 THR H 67 1.754 32.027 55.379 1.00 0.00 H -ATOM 1321 HG1 THR H 67 5.348 31.723 55.894 1.00 0.00 H -ATOM 1322 N ALA H 68 3.044 31.178 53.071 1.00 0.00 N -ATOM 1323 CA ALA H 68 2.272 30.240 52.263 1.00 0.00 C -ATOM 1324 C ALA H 68 1.081 29.771 53.070 1.00 0.00 C -ATOM 1325 O ALA H 68 1.221 29.449 54.251 1.00 0.00 O -ATOM 1326 CB ALA H 68 3.127 29.052 51.893 1.00 0.00 C -ATOM 1327 H ALA H 68 3.831 30.883 53.689 1.00 0.00 H -ATOM 1328 HA ALA H 68 1.945 30.712 51.445 1.00 0.00 H -ATOM 1329 HB1 ALA H 68 3.015 28.327 52.575 1.00 0.00 H -ATOM 1330 HB2 ALA H 68 2.853 28.702 50.995 1.00 0.00 H -ATOM 1331 HB3 ALA H 68 4.091 29.324 51.859 1.00 0.00 H -ATOM 1332 N ALA H 69 -0.082 29.684 52.432 1.00 0.00 N -ATOM 1333 CA ALA H 69 -1.289 29.199 53.108 1.00 0.00 C -ATOM 1334 C ALA H 69 -1.139 27.777 53.657 1.00 0.00 C -ATOM 1335 O ALA H 69 -1.671 27.466 54.719 1.00 0.00 O -ATOM 1336 CB ALA H 69 -2.490 29.269 52.171 1.00 0.00 C -ATOM 1337 H ALA H 69 -0.064 29.981 51.441 1.00 0.00 H -ATOM 1338 HA ALA H 69 -1.496 29.820 53.883 1.00 0.00 H -ATOM 1339 HB1 ALA H 69 -3.154 28.567 52.428 1.00 0.00 H -ATOM 1340 HB2 ALA H 69 -2.914 30.171 52.241 1.00 0.00 H -ATOM 1341 HB3 ALA H 69 -2.188 29.114 51.231 1.00 0.00 H -ATOM 1342 N HIS H 70 -0.393 26.920 52.964 1.00 0.00 N -ATOM 1343 CA HIS H 70 -0.264 25.539 53.410 1.00 0.00 C -ATOM 1344 C HIS H 70 0.541 25.401 54.701 1.00 0.00 C -ATOM 1345 O HIS H 70 0.550 24.338 55.310 1.00 0.00 O -ATOM 1346 CB HIS H 70 0.318 24.643 52.317 1.00 0.00 C -ATOM 1347 CG HIS H 70 1.810 24.635 52.265 1.00 0.00 C -ATOM 1348 H HIS H 70 0.061 27.303 52.126 1.00 0.00 H -ATOM 1349 HA HIS H 70 -1.194 25.169 53.579 1.00 0.00 H -ATOM 1350 HB2 HIS H 70 0.000 23.698 52.466 1.00 0.00 H -ATOM 1351 HB3 HIS H 70 -0.029 24.953 51.422 1.00 0.00 H -ATOM 1352 ND1 HIS H 70 2.526 25.437 51.405 1.00 0.00 N -ATOM 1353 CD2 HIS H 70 2.727 23.905 52.946 1.00 0.00 C -ATOM 1354 CE1 HIS H 70 3.817 25.202 51.552 1.00 0.00 C -ATOM 1355 NE2 HIS H 70 3.965 24.277 52.481 1.00 0.00 N -ATOM 1356 HD1 HIS H 70 2.126 26.098 50.767 1.00 0.00 H -ATOM 1357 HD2 HIS H 70 2.540 23.227 53.650 1.00 0.00 H -ATOM 1358 HE1 HIS H 70 4.552 25.645 51.048 1.00 0.00 H -ATOM 1359 N CYS H 71 1.238 26.463 55.095 1.00 0.00 N -ATOM 1360 CA CYS H 71 1.950 26.477 56.370 1.00 0.00 C -ATOM 1361 C CYS H 71 0.965 26.487 57.529 1.00 0.00 C -ATOM 1362 O CYS H 71 1.290 26.060 58.639 1.00 0.00 O -ATOM 1363 CB CYS H 71 2.822 27.720 56.478 1.00 0.00 C -ATOM 1364 SG CYS H 71 4.313 27.611 55.473 1.00 0.00 S -ATOM 1365 H CYS H 71 1.232 27.261 54.434 1.00 0.00 H -ATOM 1366 HA CYS H 71 2.500 25.639 56.432 1.00 0.00 H -ATOM 1367 HB2 CYS H 71 2.293 28.501 56.170 1.00 0.00 H -ATOM 1368 HB3 CYS H 71 3.092 27.831 57.427 1.00 0.00 H -ATOM 1369 N LEU H 72 -0.236 26.990 57.262 1.00 0.00 N -ATOM 1370 CA LEU H 72 -1.257 27.165 58.279 1.00 0.00 C -ATOM 1371 C LEU H 72 -2.410 26.199 58.114 1.00 0.00 C -ATOM 1372 O LEU H 72 -2.907 25.650 59.097 1.00 0.00 O -ATOM 1373 CB LEU H 72 -1.800 28.596 58.219 1.00 0.00 C -ATOM 1374 CG LEU H 72 -0.727 29.685 58.289 1.00 0.00 C -ATOM 1375 CD1 LEU H 72 -1.331 31.031 57.975 1.00 0.00 C -ATOM 1376 CD2 LEU H 72 -0.072 29.679 59.661 1.00 0.00 C -ATOM 1377 H LEU H 72 -0.379 27.247 56.257 1.00 0.00 H -ATOM 1378 HA LEU H 72 -0.835 27.008 59.188 1.00 0.00 H -ATOM 1379 HB2 LEU H 72 -2.278 28.705 57.360 1.00 0.00 H -ATOM 1380 HB3 LEU H 72 -2.406 28.725 58.988 1.00 0.00 H -ATOM 1381 HG LEU H 72 -0.010 29.473 57.626 1.00 0.00 H -ATOM 1382 HD11 LEU H 72 -2.053 31.244 58.637 1.00 0.00 H -ATOM 1383 HD12 LEU H 72 -0.625 31.741 58.022 1.00 0.00 H -ATOM 1384 HD13 LEU H 72 -1.725 31.021 57.053 1.00 0.00 H -ATOM 1385 HD21 LEU H 72 0.352 28.788 59.826 1.00 0.00 H -ATOM 1386 HD22 LEU H 72 0.629 30.393 59.701 1.00 0.00 H -ATOM 1387 HD23 LEU H 72 -0.764 29.853 60.364 1.00 0.00 H -ATOM 1388 N LEU H 73 -2.814 25.979 56.868 1.00 0.00 N -ATOM 1389 CA LEU H 73 -3.997 25.191 56.574 1.00 0.00 C -ATOM 1390 C LEU H 73 -3.698 24.120 55.540 1.00 0.00 C -ATOM 1391 O LEU H 73 -3.330 24.420 54.398 1.00 0.00 O -ATOM 1392 CB LEU H 73 -5.108 26.126 56.095 1.00 0.00 C -ATOM 1393 CG LEU H 73 -6.580 25.713 56.020 1.00 0.00 C -ATOM 1394 CD1 LEU H 73 -6.953 25.398 54.610 1.00 0.00 C -ATOM 1395 CD2 LEU H 73 -6.882 24.551 56.947 1.00 0.00 C -ATOM 1396 H LEU H 73 -2.217 26.415 56.135 1.00 0.00 H -ATOM 1397 HA LEU H 73 -4.303 24.738 57.422 1.00 0.00 H -ATOM 1398 HB2 LEU H 73 -5.071 26.967 56.687 1.00 0.00 H -ATOM 1399 HB3 LEU H 73 -4.847 26.448 55.155 1.00 0.00 H -ATOM 1400 HG LEU H 73 -7.139 26.468 56.365 1.00 0.00 H -ATOM 1401 HD11 LEU H 73 -6.388 24.644 54.259 1.00 0.00 H -ATOM 1402 HD12 LEU H 73 -7.920 25.126 54.557 1.00 0.00 H -ATOM 1403 HD13 LEU H 73 -6.813 26.203 54.024 1.00 0.00 H -ATOM 1404 HD21 LEU H 73 -6.676 24.811 57.892 1.00 0.00 H -ATOM 1405 HD22 LEU H 73 -7.850 24.305 56.875 1.00 0.00 H -ATOM 1406 HD23 LEU H 73 -6.321 23.762 56.692 1.00 0.00 H -ATOM 1407 N TYR H 74 -3.799 22.867 55.969 1.00 0.00 N -ATOM 1408 CA TYR H 74 -3.624 21.732 55.082 1.00 0.00 C -ATOM 1409 C TYR H 74 -4.356 20.506 55.626 1.00 0.00 C -ATOM 1410 O TYR H 74 -3.746 19.611 56.220 1.00 0.00 O -ATOM 1411 CB TYR H 74 -2.150 21.424 54.876 1.00 0.00 C -ATOM 1412 CG TYR H 74 -1.915 20.519 53.701 1.00 0.00 C -ATOM 1413 CD1 TYR H 74 -2.318 20.898 52.418 1.00 0.00 C -ATOM 1414 CD2 TYR H 74 -1.315 19.272 53.865 1.00 0.00 C -ATOM 1415 CE1 TYR H 74 -2.133 20.052 51.324 1.00 0.00 C -ATOM 1416 CE2 TYR H 74 -1.124 18.415 52.778 1.00 0.00 C -ATOM 1417 CZ TYR H 74 -1.539 18.813 51.512 1.00 0.00 C -ATOM 1418 OH TYR H 74 -1.388 17.961 50.445 1.00 0.00 O -ATOM 1419 H TYR H 74 -4.012 22.774 56.986 1.00 0.00 H -ATOM 1420 HA TYR H 74 -4.024 21.959 54.187 1.00 0.00 H -ATOM 1421 HB2 TYR H 74 -1.670 22.278 54.717 1.00 0.00 H -ATOM 1422 HB3 TYR H 74 -1.806 20.975 55.692 1.00 0.00 H -ATOM 1423 HD1 TYR H 74 -2.747 21.790 52.279 1.00 0.00 H -ATOM 1424 HD2 TYR H 74 -1.015 18.984 54.771 1.00 0.00 H -ATOM 1425 HE1 TYR H 74 -2.426 20.340 50.413 1.00 0.00 H -ATOM 1426 HE2 TYR H 74 -0.694 17.526 52.910 1.00 0.00 H -ATOM 1427 HH TYR H 74 -1.947 18.286 49.683 1.00 0.00 H -ATOM 1428 N PRO H 75 -5.676 20.425 55.376 1.00 0.00 N -ATOM 1429 CA PRO H 75 -6.557 19.335 55.820 1.00 0.00 C -ATOM 1430 C PRO H 75 -6.069 17.893 55.621 1.00 0.00 C -ATOM 1431 O PRO H 75 -6.282 17.055 56.496 1.00 0.00 O -ATOM 1432 CB PRO H 75 -7.852 19.617 55.060 1.00 0.00 C -ATOM 1433 CG PRO H 75 -7.868 21.114 55.014 1.00 0.00 C -ATOM 1434 CD PRO H 75 -6.441 21.435 54.623 1.00 0.00 C -ATOM 1435 HA PRO H 75 -6.822 19.481 56.812 1.00 0.00 H -ATOM 1436 HB2 PRO H 75 -7.817 19.233 54.145 1.00 0.00 H -ATOM 1437 HB3 PRO H 75 -8.638 19.267 55.555 1.00 0.00 H -ATOM 1438 HG2 PRO H 75 -8.504 21.438 54.327 1.00 0.00 H -ATOM 1439 HG3 PRO H 75 -8.084 21.491 55.904 1.00 0.00 H -ATOM 1440 HD2 PRO H 75 -6.301 21.326 53.645 1.00 0.00 H -ATOM 1441 HD3 PRO H 75 -6.186 22.355 54.907 1.00 0.00 H -ATOM 1442 N PRO H 76 -5.404 17.579 54.488 1.00 0.00 N -ATOM 1443 CA PRO H 76 -4.934 16.200 54.309 1.00 0.00 C -ATOM 1444 C PRO H 76 -4.067 15.662 55.456 1.00 0.00 C -ATOM 1445 O PRO H 76 -3.951 14.446 55.624 1.00 0.00 O -ATOM 1446 CB PRO H 76 -4.133 16.282 53.009 1.00 0.00 C -ATOM 1447 CG PRO H 76 -4.881 17.295 52.236 1.00 0.00 C -ATOM 1448 CD PRO H 76 -5.134 18.367 53.268 1.00 0.00 C -ATOM 1449 HA PRO H 76 -5.725 15.574 54.143 1.00 0.00 H -ATOM 1450 HB2 PRO H 76 -3.198 16.578 53.192 1.00 0.00 H -ATOM 1451 HB3 PRO H 76 -4.125 15.400 52.546 1.00 0.00 H -ATOM 1452 HG2 PRO H 76 -4.335 17.652 51.485 1.00 0.00 H -ATOM 1453 HG3 PRO H 76 -5.739 16.926 51.895 1.00 0.00 H -ATOM 1454 HD2 PRO H 76 -4.334 18.946 53.395 1.00 0.00 H -ATOM 1455 HD3 PRO H 76 -5.925 18.924 53.029 1.00 0.00 H -ATOM 1456 N TRP H 77 -3.432 16.564 56.204 1.00 0.00 N -ATOM 1457 CA TRP H 77 -2.553 16.188 57.311 1.00 0.00 C -ATOM 1458 C TRP H 77 -3.069 16.735 58.634 1.00 0.00 C -ATOM 1459 O TRP H 77 -2.309 16.849 59.600 1.00 0.00 O -ATOM 1460 CB TRP H 77 -1.143 16.738 57.091 1.00 0.00 C -ATOM 1461 CG TRP H 77 -0.422 16.179 55.915 1.00 0.00 C -ATOM 1462 CD1 TRP H 77 -0.784 15.099 55.158 1.00 0.00 C -ATOM 1463 CD2 TRP H 77 0.799 16.674 55.351 1.00 0.00 C -ATOM 1464 NE1 TRP H 77 0.137 14.893 54.156 1.00 0.00 N -ATOM 1465 CE2 TRP H 77 1.118 15.845 54.249 1.00 0.00 C -ATOM 1466 CE3 TRP H 77 1.654 17.741 55.669 1.00 0.00 C -ATOM 1467 CZ2 TRP H 77 2.258 16.051 53.460 1.00 0.00 C -ATOM 1468 CZ3 TRP H 77 2.790 17.947 54.884 1.00 0.00 C -ATOM 1469 CH2 TRP H 77 3.079 17.104 53.792 1.00 0.00 C -ATOM 1470 H TRP H 77 -3.615 17.555 55.934 1.00 0.00 H -ATOM 1471 HA TRP H 77 -2.556 15.183 57.374 1.00 0.00 H -ATOM 1472 HB2 TRP H 77 -1.203 17.728 56.963 1.00 0.00 H -ATOM 1473 HB3 TRP H 77 -0.592 16.540 57.902 1.00 0.00 H -ATOM 1474 HD1 TRP H 77 -1.597 14.540 55.308 1.00 0.00 H -ATOM 1475 HE1 TRP H 77 0.097 14.167 53.471 1.00 0.00 H -ATOM 1476 HE3 TRP H 77 1.461 18.343 56.436 1.00 0.00 H -ATOM 1477 HZ2 TRP H 77 2.454 15.444 52.687 1.00 0.00 H -ATOM 1478 HZ3 TRP H 77 3.399 18.698 55.103 1.00 0.00 H -ATOM 1479 HH2 TRP H 77 3.901 17.284 53.253 1.00 0.00 H -ATOM 1480 N ASP H 78 -4.346 17.099 58.663 1.00 0.00 N -ATOM 1481 CA ASP H 78 -4.967 17.705 59.840 1.00 0.00 C -ATOM 1482 C ASP H 78 -4.201 18.902 60.397 1.00 0.00 C -ATOM 1483 O ASP H 78 -4.039 19.039 61.607 1.00 0.00 O -ATOM 1484 CB ASP H 78 -5.198 16.667 60.934 1.00 0.00 C -ATOM 1485 CG ASP H 78 -6.224 15.639 60.538 1.00 0.00 C -ATOM 1486 OD1 ASP H 78 -7.433 15.958 60.568 1.00 0.00 O -ATOM 1487 OD2 ASP H 78 -5.812 14.519 60.178 1.00 0.00 O -ATOM 1488 H ASP H 78 -4.868 16.917 57.777 1.00 0.00 H -ATOM 1489 HA ASP H 78 -5.881 18.047 59.551 1.00 0.00 H -ATOM 1490 HB2 ASP H 78 -4.334 16.210 61.110 1.00 0.00 H -ATOM 1491 HB3 ASP H 78 -5.513 17.143 61.746 1.00 0.00 H -ATOM 1492 N LYS H 79 -3.716 19.753 59.500 1.00 0.00 N -ATOM 1493 CA LYS H 79 -3.032 20.977 59.888 1.00 0.00 C -ATOM 1494 C LYS H 79 -4.013 22.133 59.726 1.00 0.00 C -ATOM 1495 O LYS H 79 -4.526 22.371 58.628 1.00 0.00 O -ATOM 1496 CB LYS H 79 -1.804 21.197 59.008 1.00 0.00 C -ATOM 1497 CG LYS H 79 -1.040 22.470 59.325 1.00 0.00 C -ATOM 1498 CD LYS H 79 -0.011 22.811 58.244 1.00 0.00 C -ATOM 1499 CE LYS H 79 1.183 21.870 58.244 1.00 0.00 C -ATOM 1500 NZ LYS H 79 2.176 22.274 57.212 1.00 0.00 N -ATOM 1501 H LYS H 79 -3.867 19.471 58.508 1.00 0.00 H -ATOM 1502 HA LYS H 79 -2.765 20.915 60.845 1.00 0.00 H -ATOM 1503 HB2 LYS H 79 -1.188 20.422 59.132 1.00 0.00 H -ATOM 1504 HB3 LYS H 79 -2.105 21.239 58.057 1.00 0.00 H -ATOM 1505 HG2 LYS H 79 -1.686 23.233 59.400 1.00 0.00 H -ATOM 1506 HG3 LYS H 79 -0.560 22.359 60.198 1.00 0.00 H -ATOM 1507 HD2 LYS H 79 -0.459 22.759 57.352 1.00 0.00 H -ATOM 1508 HD3 LYS H 79 0.316 23.743 58.399 1.00 0.00 H -ATOM 1509 HE2 LYS H 79 1.616 21.894 59.145 1.00 0.00 H -ATOM 1510 HE3 LYS H 79 0.866 20.942 58.051 1.00 0.00 H -ATOM 1511 HZ1 LYS H 79 1.708 22.757 56.473 1.00 0.00 H -ATOM 1512 HZ2 LYS H 79 2.859 22.876 57.626 1.00 0.00 H -ATOM 1513 HZ3 LYS H 79 2.625 21.459 56.847 1.00 0.00 H -ATOM 1514 N ASN H 80 -4.320 22.811 60.828 1.00 0.00 N -ATOM 1515 CA ASN H 80 -5.214 23.971 60.805 1.00 0.00 C -ATOM 1516 C ASN H 80 -4.853 24.888 61.971 1.00 0.00 C -ATOM 1517 O ASN H 80 -5.535 24.910 63.000 1.00 0.00 O -ATOM 1518 CB ASN H 80 -6.691 23.540 60.895 1.00 0.00 C -ATOM 1519 CG ASN H 80 -7.661 24.701 60.696 1.00 0.00 C -ATOM 1520 H ASN H 80 -3.877 22.452 61.698 1.00 0.00 H -ATOM 1521 HA ASN H 80 -5.023 24.475 59.966 1.00 0.00 H -ATOM 1522 HB2 ASN H 80 -6.861 22.861 60.188 1.00 0.00 H -ATOM 1523 HB3 ASN H 80 -6.847 23.148 61.796 1.00 0.00 H -ATOM 1524 OD1 ASN H 80 -7.247 25.843 60.528 1.00 0.00 O -ATOM 1525 ND2 ASN H 80 -8.956 24.407 60.701 1.00 0.00 N -ATOM 1526 HD21 ASN H 80 -9.246 23.456 60.838 1.00 0.00 H -ATOM 1527 HD22 ASN H 80 -9.636 25.123 60.570 1.00 0.00 H -ATOM 1528 N PHE H 81 -3.762 25.631 61.809 1.00 0.00 N -ATOM 1529 CA PHE H 81 -3.298 26.546 62.844 1.00 0.00 C -ATOM 1530 C PHE H 81 -4.077 27.843 62.867 1.00 0.00 C -ATOM 1531 O PHE H 81 -4.399 28.407 61.820 1.00 0.00 O -ATOM 1532 CB PHE H 81 -1.823 26.859 62.655 1.00 0.00 C -ATOM 1533 CG PHE H 81 -0.933 25.681 62.854 1.00 0.00 C -ATOM 1534 CD1 PHE H 81 -0.853 25.058 64.093 1.00 0.00 C -ATOM 1535 CD2 PHE H 81 -0.164 25.194 61.806 1.00 0.00 C -ATOM 1536 CE1 PHE H 81 -0.022 23.967 64.287 1.00 0.00 C -ATOM 1537 CE2 PHE H 81 0.671 24.103 61.988 1.00 0.00 C -ATOM 1538 CZ PHE H 81 0.744 23.488 63.235 1.00 0.00 C -ATOM 1539 H PHE H 81 -3.280 25.504 60.898 1.00 0.00 H -ATOM 1540 HA PHE H 81 -3.461 26.088 63.733 1.00 0.00 H -ATOM 1541 HB2 PHE H 81 -1.698 27.188 61.730 1.00 0.00 H -ATOM 1542 HB3 PHE H 81 -1.572 27.552 63.317 1.00 0.00 H -ATOM 1543 HD1 PHE H 81 -1.401 25.398 64.854 1.00 0.00 H -ATOM 1544 HD2 PHE H 81 -0.214 25.636 60.909 1.00 0.00 H -ATOM 1545 HE1 PHE H 81 0.022 23.528 65.192 1.00 0.00 H -ATOM 1546 HE2 PHE H 81 1.226 23.758 61.216 1.00 0.00 H -ATOM 1547 HZ PHE H 81 1.346 22.703 63.373 1.00 0.00 H -ATOM 1548 N THR H 82 -4.389 28.297 64.075 1.00 0.00 N -ATOM 1549 CA THR H 82 -5.057 29.567 64.291 1.00 0.00 C -ATOM 1550 C THR H 82 -4.025 30.559 64.857 1.00 0.00 C -ATOM 1551 O THR H 82 -2.890 30.181 65.170 1.00 0.00 O -ATOM 1552 CB THR H 82 -6.235 29.388 65.271 1.00 0.00 C -ATOM 1553 OG1 THR H 82 -5.795 28.629 66.405 1.00 0.00 O -ATOM 1554 CG2 THR H 82 -7.376 28.645 64.596 1.00 0.00 C -ATOM 1555 H THR H 82 -4.110 27.657 64.858 1.00 0.00 H -ATOM 1556 HA THR H 82 -5.376 29.921 63.418 1.00 0.00 H -ATOM 1557 HB THR H 82 -6.532 30.306 65.598 1.00 0.00 H -ATOM 1558 HG21 THR H 82 -7.014 28.038 63.885 1.00 0.00 H -ATOM 1559 HG22 THR H 82 -7.874 28.097 65.273 1.00 0.00 H -ATOM 1560 HG23 THR H 82 -8.009 29.300 64.176 1.00 0.00 H -ATOM 1561 HG1 THR H 82 -5.066 27.991 66.137 1.00 0.00 H -ATOM 1562 N GLU H 83 -4.421 31.820 64.992 1.00 0.00 N -ATOM 1563 CA GLU H 83 -3.520 32.870 65.471 1.00 0.00 C -ATOM 1564 C GLU H 83 -2.832 32.527 66.789 1.00 0.00 C -ATOM 1565 O GLU H 83 -1.625 32.737 66.949 1.00 0.00 O -ATOM 1566 CB GLU H 83 -4.274 34.190 65.630 1.00 0.00 C -ATOM 1567 CG GLU H 83 -4.890 34.732 64.347 1.00 0.00 C -ATOM 1568 CD GLU H 83 -6.225 34.090 63.995 1.00 0.00 C -ATOM 1569 OE1 GLU H 83 -6.795 33.375 64.848 1.00 0.00 O -ATOM 1570 OE2 GLU H 83 -6.713 34.314 62.865 1.00 0.00 O -ATOM 1571 H GLU H 83 -5.412 31.996 64.732 1.00 0.00 H -ATOM 1572 HA GLU H 83 -2.814 33.055 64.762 1.00 0.00 H -ATOM 1573 HB2 GLU H 83 -5.009 34.041 66.272 1.00 0.00 H -ATOM 1574 HB3 GLU H 83 -3.634 34.865 65.960 1.00 0.00 H -ATOM 1575 HG2 GLU H 83 -5.048 35.697 64.464 1.00 0.00 H -ATOM 1576 HG3 GLU H 83 -4.270 34.549 63.604 1.00 0.00 H -ATOM 1577 N ASN H 84 -3.595 31.961 67.712 1.00 0.00 N -ATOM 1578 CA ASN H 84 -3.092 31.650 69.038 1.00 0.00 C -ATOM 1579 C ASN H 84 -2.136 30.478 69.097 1.00 0.00 C -ATOM 1580 O ASN H 84 -1.515 30.241 70.123 1.00 0.00 O -ATOM 1581 CB ASN H 84 -4.260 31.421 69.992 1.00 0.00 C -ATOM 1582 CG ASN H 84 -5.222 32.591 70.005 1.00 0.00 C -ATOM 1583 H ASN H 84 -4.571 31.762 67.408 1.00 0.00 H -ATOM 1584 HA ASN H 84 -2.576 32.472 69.362 1.00 0.00 H -ATOM 1585 HB2 ASN H 84 -4.752 30.608 69.700 1.00 0.00 H -ATOM 1586 HB3 ASN H 84 -3.898 31.296 70.910 1.00 0.00 H -ATOM 1587 OD1 ASN H 84 -6.188 32.618 69.233 1.00 0.00 O -ATOM 1588 ND2 ASN H 84 -4.944 33.586 70.839 1.00 0.00 N -ATOM 1589 HD21 ASN H 84 -4.124 33.535 71.414 1.00 0.00 H -ATOM 1590 HD22 ASN H 84 -5.545 34.380 70.894 1.00 0.00 H -ATOM 1591 N ASP H 85 -1.991 29.743 68.002 1.00 0.00 N -ATOM 1592 CA ASP H 85 -1.078 28.604 67.995 1.00 0.00 C -ATOM 1593 C ASP H 85 0.348 29.011 67.652 1.00 0.00 C -ATOM 1594 O ASP H 85 1.287 28.235 67.861 1.00 0.00 O -ATOM 1595 CB ASP H 85 -1.541 27.544 66.986 1.00 0.00 C -ATOM 1596 CG ASP H 85 -2.888 26.924 67.345 1.00 0.00 C -ATOM 1597 OD1 ASP H 85 -3.212 26.804 68.546 1.00 0.00 O -ATOM 1598 OD2 ASP H 85 -3.627 26.543 66.415 1.00 0.00 O -ATOM 1599 H ASP H 85 -2.555 30.034 67.192 1.00 0.00 H -ATOM 1600 HA ASP H 85 -1.062 28.230 68.935 1.00 0.00 H -ATOM 1601 HB2 ASP H 85 -1.620 27.980 66.097 1.00 0.00 H -ATOM 1602 HB3 ASP H 85 -0.857 26.824 66.961 1.00 0.00 H -ATOM 1603 N LEU H 86 0.518 30.242 67.182 1.00 0.00 N -ATOM 1604 CA LEU H 86 1.784 30.640 66.581 1.00 0.00 C -ATOM 1605 C LEU H 86 2.445 31.894 67.128 1.00 0.00 C -ATOM 1606 O LEU H 86 1.792 32.797 67.657 1.00 0.00 O -ATOM 1607 CB LEU H 86 1.572 30.858 65.076 1.00 0.00 C -ATOM 1608 CG LEU H 86 0.641 29.879 64.367 1.00 0.00 C -ATOM 1609 CD1 LEU H 86 -0.106 30.568 63.259 1.00 0.00 C -ATOM 1610 CD2 LEU H 86 1.429 28.706 63.858 1.00 0.00 C -ATOM 1611 H LEU H 86 -0.297 30.868 67.277 1.00 0.00 H -ATOM 1612 HA LEU H 86 2.448 29.857 66.691 1.00 0.00 H -ATOM 1613 HB2 LEU H 86 1.193 31.774 64.954 1.00 0.00 H -ATOM 1614 HB3 LEU H 86 2.464 30.799 64.634 1.00 0.00 H -ATOM 1615 HG LEU H 86 -0.008 29.510 65.036 1.00 0.00 H -ATOM 1616 HD11 LEU H 86 0.541 30.939 62.587 1.00 0.00 H -ATOM 1617 HD12 LEU H 86 -0.715 29.917 62.799 1.00 0.00 H -ATOM 1618 HD13 LEU H 86 -0.656 31.321 63.631 1.00 0.00 H -ATOM 1619 HD21 LEU H 86 1.878 28.235 64.622 1.00 0.00 H -ATOM 1620 HD22 LEU H 86 0.820 28.059 63.390 1.00 0.00 H -ATOM 1621 HD23 LEU H 86 2.131 29.017 63.211 1.00 0.00 H -ATOM 1622 N LEU H 87 3.749 31.961 66.904 1.00 0.00 N -ATOM 1623 CA LEU H 87 4.533 33.147 67.180 1.00 0.00 C -ATOM 1624 C LEU H 87 5.330 33.467 65.921 1.00 0.00 C -ATOM 1625 O LEU H 87 5.712 32.572 65.162 1.00 0.00 O -ATOM 1626 CB LEU H 87 5.490 32.922 68.355 1.00 0.00 C -ATOM 1627 CG LEU H 87 4.866 32.959 69.748 1.00 0.00 C -ATOM 1628 CD1 LEU H 87 5.944 32.725 70.770 1.00 0.00 C -ATOM 1629 CD2 LEU H 87 4.194 34.297 70.002 1.00 0.00 C -ATOM 1630 H LEU H 87 4.162 31.081 66.510 1.00 0.00 H -ATOM 1631 HA LEU H 87 3.920 33.907 67.365 1.00 0.00 H -ATOM 1632 HB2 LEU H 87 5.908 32.025 68.239 1.00 0.00 H -ATOM 1633 HB3 LEU H 87 6.187 33.632 68.320 1.00 0.00 H -ATOM 1634 HG LEU H 87 4.177 32.244 69.811 1.00 0.00 H -ATOM 1635 HD11 LEU H 87 6.646 33.438 70.698 1.00 0.00 H -ATOM 1636 HD12 LEU H 87 5.552 32.746 71.693 1.00 0.00 H -ATOM 1637 HD13 LEU H 87 6.373 31.830 70.618 1.00 0.00 H -ATOM 1638 HD21 LEU H 87 3.474 34.446 69.323 1.00 0.00 H -ATOM 1639 HD22 LEU H 87 3.791 34.302 70.919 1.00 0.00 H -ATOM 1640 HD23 LEU H 87 4.871 35.032 69.933 1.00 0.00 H -ATOM 1641 N VAL H 88 5.539 34.753 65.688 1.00 0.00 N -ATOM 1642 CA VAL H 88 6.339 35.222 64.573 1.00 0.00 C -ATOM 1643 C VAL H 88 7.639 35.762 65.180 1.00 0.00 C -ATOM 1644 O VAL H 88 7.594 36.564 66.111 1.00 0.00 O -ATOM 1645 CB VAL H 88 5.555 36.318 63.811 1.00 0.00 C -ATOM 1646 CG1 VAL H 88 6.483 37.306 63.164 1.00 0.00 C -ATOM 1647 CG2 VAL H 88 4.667 35.671 62.761 1.00 0.00 C -ATOM 1648 H VAL H 88 5.080 35.397 66.373 1.00 0.00 H -ATOM 1649 HA VAL H 88 6.571 34.451 64.000 1.00 0.00 H -ATOM 1650 HB VAL H 88 5.009 36.813 64.486 1.00 0.00 H -ATOM 1651 HG11 VAL H 88 7.267 36.828 62.760 1.00 0.00 H -ATOM 1652 HG12 VAL H 88 6.001 37.808 62.441 1.00 0.00 H -ATOM 1653 HG13 VAL H 88 6.818 37.961 63.846 1.00 0.00 H -ATOM 1654 HG21 VAL H 88 4.978 34.735 62.595 1.00 0.00 H -ATOM 1655 HG22 VAL H 88 3.722 35.658 63.089 1.00 0.00 H -ATOM 1656 HG23 VAL H 88 4.720 36.198 61.912 1.00 0.00 H -ATOM 1657 N ARG H 89 8.781 35.261 64.721 1.00 0.00 N -ATOM 1658 CA ARG H 89 10.076 35.717 65.219 1.00 0.00 C -ATOM 1659 C ARG H 89 10.829 36.410 64.091 1.00 0.00 C -ATOM 1660 O ARG H 89 11.074 35.818 63.035 1.00 0.00 O -ATOM 1661 CB ARG H 89 10.867 34.537 65.780 1.00 0.00 C -ATOM 1662 CG ARG H 89 10.086 33.776 66.857 1.00 0.00 C -ATOM 1663 CD ARG H 89 10.802 32.531 67.311 1.00 0.00 C -ATOM 1664 NE ARG H 89 12.096 32.829 67.903 1.00 0.00 N -ATOM 1665 CZ ARG H 89 12.801 31.969 68.625 1.00 0.00 C -ATOM 1666 NH1 ARG H 89 12.330 30.751 68.862 1.00 0.00 N -ATOM 1667 NH2 ARG H 89 13.988 32.322 69.095 1.00 0.00 N -ATOM 1668 H ARG H 89 8.675 34.530 63.990 1.00 0.00 H -ATOM 1669 HA ARG H 89 9.926 36.374 65.958 1.00 0.00 H -ATOM 1670 HB2 ARG H 89 11.060 33.908 65.044 1.00 0.00 H -ATOM 1671 HB3 ARG H 89 11.695 34.879 66.192 1.00 0.00 H -ATOM 1672 HG2 ARG H 89 9.955 34.376 67.646 1.00 0.00 H -ATOM 1673 HG3 ARG H 89 9.195 33.515 66.486 1.00 0.00 H -ATOM 1674 HD2 ARG H 89 10.230 32.068 67.987 1.00 0.00 H -ATOM 1675 HD3 ARG H 89 10.932 31.937 66.518 1.00 0.00 H -ATOM 1676 HE ARG H 89 12.483 33.748 67.756 1.00 0.00 H -ATOM 1677 HH11 ARG H 89 11.455 30.455 68.489 1.00 0.00 H -ATOM 1678 HH12 ARG H 89 12.866 30.113 69.428 1.00 0.00 H -ATOM 1679 HH21 ARG H 89 14.358 33.231 68.887 1.00 0.00 H -ATOM 1680 HH22 ARG H 89 14.518 31.686 69.655 1.00 0.00 H -ATOM 1681 N ILE H 90 11.176 37.670 64.327 1.00 0.00 N -ATOM 1682 CA ILE H 90 11.761 38.543 63.313 1.00 0.00 C -ATOM 1683 C ILE H 90 13.162 39.007 63.719 1.00 0.00 C -ATOM 1684 O ILE H 90 13.416 39.283 64.892 1.00 0.00 O -ATOM 1685 CB ILE H 90 10.860 39.795 63.114 1.00 0.00 C -ATOM 1686 CG1 ILE H 90 9.388 39.381 63.083 1.00 0.00 C -ATOM 1687 CG2 ILE H 90 11.223 40.533 61.827 1.00 0.00 C -ATOM 1688 CD1 ILE H 90 8.408 40.533 62.957 1.00 0.00 C -ATOM 1689 H ILE H 90 10.993 37.988 65.310 1.00 0.00 H -ATOM 1690 HA ILE H 90 11.875 37.981 62.487 1.00 0.00 H -ATOM 1691 HB ILE H 90 11.000 40.392 63.893 1.00 0.00 H -ATOM 1692 HG12 ILE H 90 9.251 38.755 62.312 1.00 0.00 H -ATOM 1693 HG13 ILE H 90 9.185 38.882 63.929 1.00 0.00 H -ATOM 1694 HG21 ILE H 90 10.654 41.348 61.741 1.00 0.00 H -ATOM 1695 HG22 ILE H 90 12.184 40.798 61.858 1.00 0.00 H -ATOM 1696 HG23 ILE H 90 11.067 39.932 61.046 1.00 0.00 H -ATOM 1697 HD11 ILE H 90 8.589 41.027 62.109 1.00 0.00 H -ATOM 1698 HD12 ILE H 90 7.477 40.173 62.945 1.00 0.00 H -ATOM 1699 HD13 ILE H 90 8.521 41.148 63.736 1.00 0.00 H -ATOM 1700 N GLY H 91 14.060 39.102 62.743 1.00 0.00 N -ATOM 1701 CA GLY H 91 15.408 39.578 63.001 1.00 0.00 C -ATOM 1702 C GLY H 91 16.387 38.480 63.352 1.00 0.00 C -ATOM 1703 O GLY H 91 17.526 38.765 63.746 1.00 0.00 O -ATOM 1704 H GLY H 91 13.719 38.813 61.807 1.00 0.00 H -ATOM 1705 HA2 GLY H 91 15.748 40.081 62.180 1.00 0.00 H -ATOM 1706 HA3 GLY H 91 15.382 40.260 63.760 1.00 0.00 H -ATOM 1707 N LYS H 92 15.974 37.230 63.149 1.00 0.00 N -ATOM 1708 CA LYS H 92 16.781 36.078 63.524 1.00 0.00 C -ATOM 1709 C LYS H 92 17.887 35.728 62.549 1.00 0.00 C -ATOM 1710 O LYS H 92 17.835 36.077 61.367 1.00 0.00 O -ATOM 1711 CB LYS H 92 15.901 34.842 63.753 1.00 0.00 C -ATOM 1712 CG LYS H 92 14.946 34.960 64.920 1.00 0.00 C -ATOM 1713 CD LYS H 92 14.351 33.606 65.299 1.00 0.00 C -ATOM 1714 CE LYS H 92 15.445 32.578 65.601 1.00 0.00 C -ATOM 1715 NZ LYS H 92 16.399 33.012 66.679 1.00 0.00 N -ATOM 1716 H LYS H 92 15.035 37.152 62.704 1.00 0.00 H -ATOM 1717 HA LYS H 92 17.202 36.262 64.441 1.00 0.00 H -ATOM 1718 HB2 LYS H 92 15.369 34.685 62.921 1.00 0.00 H -ATOM 1719 HB3 LYS H 92 16.505 34.060 63.913 1.00 0.00 H -ATOM 1720 HG2 LYS H 92 15.435 35.326 65.713 1.00 0.00 H -ATOM 1721 HG3 LYS H 92 14.199 35.580 64.677 1.00 0.00 H -ATOM 1722 HD2 LYS H 92 13.791 33.717 66.112 1.00 0.00 H -ATOM 1723 HD3 LYS H 92 13.805 33.270 64.541 1.00 0.00 H -ATOM 1724 HE2 LYS H 92 15.008 31.714 65.883 1.00 0.00 H -ATOM 1725 HE3 LYS H 92 15.968 32.403 64.756 1.00 0.00 H -ATOM 1726 HZ1 LYS H 92 16.602 33.981 66.561 1.00 0.00 H -ATOM 1727 HZ2 LYS H 92 15.975 32.859 67.568 1.00 0.00 H -ATOM 1728 HZ3 LYS H 92 17.237 32.477 66.605 1.00 0.00 H -ATOM 1729 N HIS H 93 18.868 34.989 63.056 1.00 0.00 N -ATOM 1730 CA HIS H 93 19.989 34.512 62.270 1.00 0.00 C -ATOM 1731 C HIS H 93 20.207 33.055 62.666 1.00 0.00 C -ATOM 1732 O HIS H 93 20.233 32.163 61.823 1.00 0.00 O -ATOM 1733 CB HIS H 93 21.236 35.338 62.572 1.00 0.00 C -ATOM 1734 CG HIS H 93 22.439 34.899 61.805 1.00 0.00 C -ATOM 1735 ND1 HIS H 93 23.565 34.393 62.416 1.00 0.00 N -ATOM 1736 CD2 HIS H 93 22.696 34.891 60.475 1.00 0.00 C -ATOM 1737 CE1 HIS H 93 24.466 34.092 61.499 1.00 0.00 C -ATOM 1738 NE2 HIS H 93 23.963 34.384 60.312 1.00 0.00 N -ATOM 1739 H HIS H 93 18.758 34.781 64.080 1.00 0.00 H -ATOM 1740 HA HIS H 93 19.746 34.540 61.310 1.00 0.00 H -ATOM 1741 HB2 HIS H 93 21.053 36.302 62.350 1.00 0.00 H -ATOM 1742 HB3 HIS H 93 21.444 35.270 63.554 1.00 0.00 H -ATOM 1743 HD2 HIS H 93 22.084 35.195 59.751 1.00 0.00 H -ATOM 1744 HE1 HIS H 93 25.369 33.711 61.670 1.00 0.00 H -ATOM 1745 HE2 HIS H 93 24.430 34.256 59.435 1.00 0.00 H -ATOM 1746 N SER H 94 20.381 32.827 63.961 1.00 0.00 N -ATOM 1747 CA SER H 94 20.497 31.479 64.506 1.00 0.00 C -ATOM 1748 C SER H 94 19.111 30.838 64.463 1.00 0.00 C -ATOM 1749 O SER H 94 18.124 31.492 64.783 1.00 0.00 O -ATOM 1750 CB SER H 94 20.961 31.548 65.963 1.00 0.00 C -ATOM 1751 OG SER H 94 21.010 30.260 66.560 1.00 0.00 O -ATOM 1752 H SER H 94 20.427 33.686 64.551 1.00 0.00 H -ATOM 1753 HA SER H 94 21.096 30.952 63.913 1.00 0.00 H -ATOM 1754 HB2 SER H 94 21.873 31.952 65.991 1.00 0.00 H -ATOM 1755 HB3 SER H 94 20.322 32.117 66.476 1.00 0.00 H -ATOM 1756 HG SER H 94 21.214 29.578 65.860 1.00 0.00 H -ATOM 1757 N ARG H 95 19.052 29.569 64.066 1.00 0.00 N -ATOM 1758 CA ARG H 95 17.795 28.831 64.034 1.00 0.00 C -ATOM 1759 C ARG H 95 17.228 28.561 65.431 1.00 0.00 C -ATOM 1760 O ARG H 95 16.065 28.853 65.702 1.00 0.00 O -ATOM 1761 CB ARG H 95 17.973 27.498 63.304 1.00 0.00 C -ATOM 1762 CG ARG H 95 16.721 26.617 63.324 1.00 0.00 C -ATOM 1763 CD ARG H 95 16.868 25.381 62.458 1.00 0.00 C -ATOM 1764 NE ARG H 95 17.939 24.496 62.919 1.00 0.00 N -ATOM 1765 CZ ARG H 95 17.801 23.542 63.838 1.00 0.00 C -ATOM 1766 NH1 ARG H 95 16.621 23.306 64.396 1.00 0.00 N -ATOM 1767 NH2 ARG H 95 18.856 22.841 64.221 1.00 0.00 N -ATOM 1768 H ARG H 95 19.965 29.158 63.786 1.00 0.00 H -ATOM 1769 HA ARG H 95 17.113 29.371 63.513 1.00 0.00 H -ATOM 1770 HB2 ARG H 95 18.197 27.687 62.356 1.00 0.00 H -ATOM 1771 HB3 ARG H 95 18.706 26.994 63.744 1.00 0.00 H -ATOM 1772 HG2 ARG H 95 16.542 26.325 64.263 1.00 0.00 H -ATOM 1773 HG3 ARG H 95 15.943 27.147 62.986 1.00 0.00 H -ATOM 1774 HD2 ARG H 95 16.002 24.883 62.475 1.00 0.00 H -ATOM 1775 HD3 ARG H 95 17.067 25.677 61.525 1.00 0.00 H -ATOM 1776 HE ARG H 95 18.855 24.619 62.508 1.00 0.00 H -ATOM 1777 HH11 ARG H 95 15.814 23.825 64.123 1.00 0.00 H -ATOM 1778 HH12 ARG H 95 16.537 22.595 65.102 1.00 0.00 H -ATOM 1779 HH21 ARG H 95 19.752 23.017 63.804 1.00 0.00 H -ATOM 1780 HH22 ARG H 95 18.765 22.136 64.923 1.00 0.00 H -ATOM 1781 N THR H 96 18.048 27.996 66.313 1.00 0.00 N -ATOM 1782 CA THR H 96 17.580 27.562 67.633 1.00 0.00 C -ATOM 1783 C THR H 96 17.739 28.539 68.805 1.00 0.00 C -ATOM 1784 O THR H 96 16.966 28.483 69.765 1.00 0.00 O -ATOM 1785 CB THR H 96 18.245 26.246 68.021 1.00 0.00 C -ATOM 1786 OG1 THR H 96 19.666 26.430 68.059 1.00 0.00 O -ATOM 1787 CG2 THR H 96 17.902 25.168 67.006 1.00 0.00 C -ATOM 1788 H THR H 96 19.029 27.890 65.994 1.00 0.00 H -ATOM 1789 HA THR H 96 16.575 27.332 67.552 1.00 0.00 H -ATOM 1790 HB THR H 96 17.937 25.977 68.956 1.00 0.00 H -ATOM 1791 HG21 THR H 96 16.940 25.250 66.733 1.00 0.00 H -ATOM 1792 HG22 THR H 96 18.482 25.267 66.194 1.00 0.00 H -ATOM 1793 HG23 THR H 96 18.053 24.261 67.407 1.00 0.00 H -ATOM 1794 HG1 THR H 96 19.998 26.767 67.172 1.00 0.00 H -ATOM 1795 N ARG H 97 18.759 29.388 68.746 1.00 0.00 N -ATOM 1796 CA ARG H 97 19.065 30.333 69.817 1.00 0.00 C -ATOM 1797 C ARG H 97 18.051 31.468 69.975 1.00 0.00 C -ATOM 1798 O ARG H 97 17.495 31.952 68.991 1.00 0.00 O -ATOM 1799 CB ARG H 97 20.460 30.921 69.568 1.00 0.00 C -ATOM 1800 CG ARG H 97 20.833 32.093 70.452 1.00 0.00 C -ATOM 1801 CD ARG H 97 21.481 33.245 69.662 1.00 0.00 C -ATOM 1802 NE ARG H 97 22.808 32.967 69.100 1.00 0.00 N -ATOM 1803 CZ ARG H 97 23.444 33.774 68.249 1.00 0.00 C -ATOM 1804 NH1 ARG H 97 22.869 34.891 67.809 1.00 0.00 N -ATOM 1805 NH2 ARG H 97 24.691 33.505 67.891 1.00 0.00 N -ATOM 1806 H ARG H 97 19.324 29.323 67.868 1.00 0.00 H -ATOM 1807 HA ARG H 97 19.110 29.820 70.699 1.00 0.00 H -ATOM 1808 HB2 ARG H 97 21.131 30.193 69.714 1.00 0.00 H -ATOM 1809 HB3 ARG H 97 20.501 31.223 68.615 1.00 0.00 H -ATOM 1810 HG2 ARG H 97 20.016 32.457 70.898 1.00 0.00 H -ATOM 1811 HG3 ARG H 97 21.489 31.799 71.146 1.00 0.00 H -ATOM 1812 HD2 ARG H 97 20.850 33.489 68.912 1.00 0.00 H -ATOM 1813 HD3 ARG H 97 21.546 34.038 70.285 1.00 0.00 H -ATOM 1814 HE ARG H 97 23.265 32.116 69.374 1.00 0.00 H -ATOM 1815 HH11 ARG H 97 21.960 35.150 68.127 1.00 0.00 H -ATOM 1816 HH12 ARG H 97 23.354 35.476 67.155 1.00 0.00 H -ATOM 1817 HH21 ARG H 97 25.158 32.706 68.277 1.00 0.00 H -ATOM 1818 HH22 ARG H 97 25.167 34.094 67.241 1.00 0.00 H -ATOM 1819 N TYR H 98 17.770 31.856 71.217 1.00 0.00 N -ATOM 1820 CA TYR H 98 16.942 33.037 71.471 1.00 0.00 C -ATOM 1821 C TYR H 98 17.905 34.228 71.463 1.00 0.00 C -ATOM 1822 O TYR H 98 18.675 34.440 72.412 1.00 0.00 O -ATOM 1823 CB TYR H 98 16.211 32.952 72.813 1.00 0.00 C -ATOM 1824 CG TYR H 98 15.522 34.246 73.173 1.00 0.00 C -ATOM 1825 CD1 TYR H 98 14.513 34.766 72.364 1.00 0.00 C -ATOM 1826 CD2 TYR H 98 15.940 34.996 74.272 1.00 0.00 C -ATOM 1827 CE1 TYR H 98 13.939 36.005 72.628 1.00 0.00 C -ATOM 1828 CE2 TYR H 98 15.375 36.238 74.549 1.00 0.00 C -ATOM 1829 CZ TYR H 98 14.374 36.738 73.722 1.00 0.00 C -ATOM 1830 OH TYR H 98 13.809 37.956 74.015 1.00 0.00 O -ATOM 1831 H TYR H 98 18.175 31.269 71.964 1.00 0.00 H -ATOM 1832 HA TYR H 98 16.311 33.146 70.722 1.00 0.00 H -ATOM 1833 HB2 TYR H 98 15.527 32.239 72.750 1.00 0.00 H -ATOM 1834 HB3 TYR H 98 16.876 32.746 73.517 1.00 0.00 H -ATOM 1835 HD1 TYR H 98 14.193 34.237 71.574 1.00 0.00 H -ATOM 1836 HD2 TYR H 98 16.653 34.638 74.869 1.00 0.00 H -ATOM 1837 HE1 TYR H 98 13.219 36.363 72.035 1.00 0.00 H -ATOM 1838 HE2 TYR H 98 15.686 36.768 75.335 1.00 0.00 H -ATOM 1839 HH TYR H 98 14.449 38.682 73.770 1.00 0.00 H -ATOM 1840 N GLU H 99 17.884 34.974 70.361 1.00 0.00 N -ATOM 1841 CA GLU H 99 18.810 36.080 70.133 1.00 0.00 C -ATOM 1842 C GLU H 99 18.360 37.329 70.879 1.00 0.00 C -ATOM 1843 O GLU H 99 17.752 38.244 70.311 1.00 0.00 O -ATOM 1844 CB GLU H 99 18.977 36.265 68.625 1.00 0.00 C -ATOM 1845 CG GLU H 99 19.410 34.934 68.014 1.00 0.00 C -ATOM 1846 CD GLU H 99 19.479 34.897 66.511 1.00 0.00 C -ATOM 1847 OE1 GLU H 99 18.434 34.669 65.872 1.00 0.00 O -ATOM 1848 OE2 GLU H 99 20.591 35.023 65.970 1.00 0.00 O -ATOM 1849 H GLU H 99 17.146 34.700 69.671 1.00 0.00 H -ATOM 1850 HA GLU H 99 19.732 35.818 70.442 1.00 0.00 H -ATOM 1851 HB2 GLU H 99 18.119 36.493 68.254 1.00 0.00 H -ATOM 1852 HB3 GLU H 99 19.684 36.900 68.477 1.00 0.00 H -ATOM 1853 HG2 GLU H 99 20.317 34.721 68.365 1.00 0.00 H -ATOM 1854 HG3 GLU H 99 18.758 34.240 68.305 1.00 0.00 H -ATOM 1855 N ARG H 100 18.712 37.330 72.167 1.00 0.00 N -ATOM 1856 CA ARG H 100 18.250 38.280 73.179 1.00 0.00 C -ATOM 1857 C ARG H 100 17.885 39.732 72.842 1.00 0.00 C -ATOM 1858 O ARG H 100 16.724 40.103 72.999 1.00 0.00 O -ATOM 1859 CB ARG H 100 19.144 38.202 74.425 1.00 0.00 C -ATOM 1860 CG ARG H 100 18.626 39.007 75.626 1.00 0.00 C -ATOM 1861 CD ARG H 100 18.892 38.302 76.972 1.00 0.00 C -ATOM 1862 NE ARG H 100 20.238 37.733 77.062 1.00 0.00 N -ATOM 1863 CZ ARG H 100 21.294 38.339 77.602 1.00 0.00 C -ATOM 1864 NH1 ARG H 100 21.188 39.551 78.141 1.00 0.00 N -ATOM 1865 NH2 ARG H 100 22.470 37.731 77.582 1.00 0.00 N -ATOM 1866 H ARG H 100 19.390 36.544 72.409 1.00 0.00 H -ATOM 1867 HA ARG H 100 17.412 37.850 73.657 1.00 0.00 H -ATOM 1868 HB2 ARG H 100 19.210 37.250 74.704 1.00 0.00 H -ATOM 1869 HB3 ARG H 100 20.043 38.555 74.188 1.00 0.00 H -ATOM 1870 HG2 ARG H 100 19.081 39.894 75.651 1.00 0.00 H -ATOM 1871 HG3 ARG H 100 17.641 39.134 75.539 1.00 0.00 H -ATOM 1872 HD2 ARG H 100 18.767 38.978 77.695 1.00 0.00 H -ATOM 1873 HD3 ARG H 100 18.215 37.574 77.068 1.00 0.00 H -ATOM 1874 HE ARG H 100 20.378 36.804 76.683 1.00 0.00 H -ATOM 1875 HH11 ARG H 100 20.305 40.016 78.165 1.00 0.00 H -ATOM 1876 HH12 ARG H 100 21.998 39.998 78.525 1.00 0.00 H -ATOM 1877 HH21 ARG H 100 22.559 36.817 77.183 1.00 0.00 H -ATOM 1878 HH22 ARG H 100 23.276 38.184 77.968 1.00 0.00 H -ATOM 1879 N ASN H 101 18.837 40.572 72.452 1.00 0.00 N -ATOM 1880 CA ASN H 101 18.486 41.961 72.130 1.00 0.00 C -ATOM 1881 C ASN H 101 18.477 42.211 70.617 1.00 0.00 C -ATOM 1882 O ASN H 101 18.649 43.347 70.150 1.00 0.00 O -ATOM 1883 CB ASN H 101 19.452 42.940 72.806 1.00 0.00 C -ATOM 1884 CG ASN H 101 19.464 42.810 74.319 1.00 0.00 C -ATOM 1885 H ASN H 101 19.783 40.191 72.398 1.00 0.00 H -ATOM 1886 HA ASN H 101 17.545 42.112 72.457 1.00 0.00 H -ATOM 1887 HB2 ASN H 101 20.371 42.760 72.464 1.00 0.00 H -ATOM 1888 HB3 ASN H 101 19.175 43.868 72.569 1.00 0.00 H -ATOM 1889 OD1 ASN H 101 20.519 42.895 74.939 1.00 0.00 O -ATOM 1890 ND2 ASN H 101 18.302 42.591 74.918 1.00 0.00 N -ATOM 1891 HD21 ASN H 101 17.469 42.514 74.361 1.00 0.00 H -ATOM 1892 HD22 ASN H 101 18.251 42.503 75.908 1.00 0.00 H -ATOM 1893 N ILE H 102 18.273 41.144 69.854 1.00 0.00 N -ATOM 1894 CA ILE H 102 18.315 41.215 68.405 1.00 0.00 C -ATOM 1895 C ILE H 102 16.954 40.878 67.800 1.00 0.00 C -ATOM 1896 O ILE H 102 16.328 41.735 67.169 1.00 0.00 O -ATOM 1897 CB ILE H 102 19.413 40.289 67.854 1.00 0.00 C -ATOM 1898 CG1 ILE H 102 20.773 40.750 68.377 1.00 0.00 C -ATOM 1899 CG2 ILE H 102 19.427 40.311 66.334 1.00 0.00 C -ATOM 1900 CD1 ILE H 102 21.908 39.810 68.066 1.00 0.00 C -ATOM 1901 H ILE H 102 18.083 40.265 70.381 1.00 0.00 H -ATOM 1902 HA ILE H 102 18.500 42.175 68.170 1.00 0.00 H -ATOM 1903 HB ILE H 102 19.244 39.376 68.197 1.00 0.00 H -ATOM 1904 HG12 ILE H 102 20.974 41.648 67.982 1.00 0.00 H -ATOM 1905 HG13 ILE H 102 20.704 40.856 69.372 1.00 0.00 H -ATOM 1906 HG21 ILE H 102 20.140 39.698 65.997 1.00 0.00 H -ATOM 1907 HG22 ILE H 102 18.540 40.010 65.987 1.00 0.00 H -ATOM 1908 HG23 ILE H 102 19.611 41.239 66.015 1.00 0.00 H -ATOM 1909 HD11 ILE H 102 21.996 39.708 67.075 1.00 0.00 H -ATOM 1910 HD12 ILE H 102 22.760 40.179 68.439 1.00 0.00 H -ATOM 1911 HD13 ILE H 102 21.725 38.917 68.477 1.00 0.00 H -ATOM 1912 N GLU H 103 16.468 39.662 68.028 1.00 0.00 N -ATOM 1913 CA GLU H 103 15.196 39.253 67.450 1.00 0.00 C -ATOM 1914 C GLU H 103 14.019 39.853 68.203 1.00 0.00 C -ATOM 1915 O GLU H 103 14.177 40.334 69.327 1.00 0.00 O -ATOM 1916 CB GLU H 103 15.074 37.725 67.389 1.00 0.00 C -ATOM 1917 CG GLU H 103 14.966 37.015 68.733 1.00 0.00 C -ATOM 1918 CD GLU H 103 14.608 35.547 68.590 1.00 0.00 C -ATOM 1919 OE1 GLU H 103 13.415 35.261 68.365 1.00 0.00 O -ATOM 1920 OE2 GLU H 103 15.507 34.686 68.698 1.00 0.00 O -ATOM 1921 H GLU H 103 17.051 39.059 68.628 1.00 0.00 H -ATOM 1922 HA GLU H 103 15.156 39.539 66.481 1.00 0.00 H -ATOM 1923 HB2 GLU H 103 14.256 37.512 66.873 1.00 0.00 H -ATOM 1924 HB3 GLU H 103 15.882 37.379 66.933 1.00 0.00 H -ATOM 1925 HG2 GLU H 103 15.839 37.067 69.178 1.00 0.00 H -ATOM 1926 HG3 GLU H 103 14.253 37.446 69.253 1.00 0.00 H -ATOM 1927 N LYS H 104 12.872 39.910 67.535 1.00 0.00 N -ATOM 1928 CA LYS H 104 11.633 40.386 68.130 1.00 0.00 C -ATOM 1929 C LYS H 104 10.576 39.321 67.866 1.00 0.00 C -ATOM 1930 O LYS H 104 10.480 38.783 66.755 1.00 0.00 O -ATOM 1931 CB LYS H 104 11.205 41.721 67.515 1.00 0.00 C -ATOM 1932 CG LYS H 104 12.056 42.910 67.953 1.00 0.00 C -ATOM 1933 CD LYS H 104 11.893 43.180 69.447 1.00 0.00 C -ATOM 1934 CE LYS H 104 12.810 44.300 69.925 1.00 0.00 C -ATOM 1935 NZ LYS H 104 14.260 43.969 69.772 1.00 0.00 N -ATOM 1936 H LYS H 104 12.938 39.582 66.542 1.00 0.00 H -ATOM 1937 HA LYS H 104 11.755 40.481 69.110 1.00 0.00 H -ATOM 1938 HB2 LYS H 104 11.267 41.642 66.523 1.00 0.00 H -ATOM 1939 HB3 LYS H 104 10.260 41.899 67.781 1.00 0.00 H -ATOM 1940 HG2 LYS H 104 13.015 42.711 67.765 1.00 0.00 H -ATOM 1941 HG3 LYS H 104 11.771 43.720 67.446 1.00 0.00 H -ATOM 1942 HD2 LYS H 104 10.950 43.445 69.623 1.00 0.00 H -ATOM 1943 HD3 LYS H 104 12.117 42.351 69.949 1.00 0.00 H -ATOM 1944 HE2 LYS H 104 12.607 45.133 69.397 1.00 0.00 H -ATOM 1945 HE3 LYS H 104 12.618 44.486 70.896 1.00 0.00 H -ATOM 1946 HZ1 LYS H 104 14.522 43.309 70.474 1.00 0.00 H -ATOM 1947 HZ2 LYS H 104 14.413 43.577 68.867 1.00 0.00 H -ATOM 1948 HZ3 LYS H 104 14.800 44.803 69.874 1.00 0.00 H -ATOM 1949 N ILE H 105 9.828 38.975 68.902 1.00 0.00 N -ATOM 1950 CA ILE H 105 8.805 37.953 68.804 1.00 0.00 C -ATOM 1951 C ILE H 105 7.461 38.653 68.890 1.00 0.00 C -ATOM 1952 O ILE H 105 7.256 39.517 69.742 1.00 0.00 O -ATOM 1953 CB ILE H 105 8.983 36.904 69.927 1.00 0.00 C -ATOM 1954 CG1 ILE H 105 10.402 36.323 69.842 1.00 0.00 C -ATOM 1955 CG2 ILE H 105 7.921 35.806 69.821 1.00 0.00 C -ATOM 1956 CD1 ILE H 105 10.712 35.224 70.824 1.00 0.00 C -ATOM 1957 H ILE H 105 10.037 39.495 69.782 1.00 0.00 H -ATOM 1958 HA ILE H 105 8.870 37.573 67.889 1.00 0.00 H -ATOM 1959 HB ILE H 105 8.893 37.367 70.793 1.00 0.00 H -ATOM 1960 HG12 ILE H 105 10.541 35.978 68.907 1.00 0.00 H -ATOM 1961 HG13 ILE H 105 11.052 37.079 69.984 1.00 0.00 H -ATOM 1962 HG21 ILE H 105 8.044 35.157 70.568 1.00 0.00 H -ATOM 1963 HG22 ILE H 105 7.015 36.218 69.880 1.00 0.00 H -ATOM 1964 HG23 ILE H 105 8.020 35.336 68.947 1.00 0.00 H -ATOM 1965 HD11 ILE H 105 10.085 34.458 70.678 1.00 0.00 H -ATOM 1966 HD12 ILE H 105 11.653 34.912 70.692 1.00 0.00 H -ATOM 1967 HD13 ILE H 105 10.604 35.568 71.757 1.00 0.00 H -ATOM 1968 N SER H 106 6.570 38.327 67.964 1.00 0.00 N -ATOM 1969 CA SER H 106 5.271 38.974 67.887 1.00 0.00 C -ATOM 1970 C SER H 106 4.153 37.952 67.910 1.00 0.00 C -ATOM 1971 O SER H 106 4.326 36.813 67.471 1.00 0.00 O -ATOM 1972 CB SER H 106 5.151 39.785 66.596 1.00 0.00 C -ATOM 1973 OG SER H 106 6.039 40.890 66.577 1.00 0.00 O -ATOM 1974 H SER H 106 6.878 37.579 67.308 1.00 0.00 H -ATOM 1975 HA SER H 106 5.168 39.567 68.696 1.00 0.00 H -ATOM 1976 HB2 SER H 106 5.359 39.189 65.821 1.00 0.00 H -ATOM 1977 HB3 SER H 106 4.213 40.122 66.515 1.00 0.00 H -ATOM 1978 HG SER H 106 6.956 40.576 66.337 1.00 0.00 H -ATOM 1979 N MET H 107 3.012 38.367 68.439 1.00 0.00 N -ATOM 1980 CA MET H 107 1.830 37.534 68.451 1.00 0.00 C -ATOM 1981 C MET H 107 1.030 37.975 67.246 1.00 0.00 C -ATOM 1982 O MET H 107 1.216 39.086 66.737 1.00 0.00 O -ATOM 1983 CB MET H 107 1.011 37.768 69.721 1.00 0.00 C -ATOM 1984 CG MET H 107 1.760 37.516 71.012 1.00 0.00 C -ATOM 1985 SD MET H 107 0.692 37.751 72.449 1.00 0.00 S -ATOM 1986 CE MET H 107 1.283 36.405 73.509 1.00 0.00 C -ATOM 1987 H MET H 107 3.043 39.329 68.838 1.00 0.00 H -ATOM 1988 HA MET H 107 2.103 36.595 68.316 1.00 0.00 H -ATOM 1989 HB2 MET H 107 0.680 38.725 69.723 1.00 0.00 H -ATOM 1990 HB3 MET H 107 0.198 37.165 69.699 1.00 0.00 H -ATOM 1991 HG2 MET H 107 2.136 36.568 70.996 1.00 0.00 H -ATOM 1992 HG3 MET H 107 2.564 38.143 71.056 1.00 0.00 H -ATOM 1993 HE1 MET H 107 2.187 36.120 73.199 1.00 0.00 H -ATOM 1994 HE2 MET H 107 1.334 36.731 74.450 1.00 0.00 H -ATOM 1995 HE3 MET H 107 0.646 35.640 73.448 1.00 0.00 H -ATOM 1996 N LEU H 108 0.118 37.119 66.810 1.00 0.00 N -ATOM 1997 CA LEU H 108 -0.710 37.395 65.649 1.00 0.00 C -ATOM 1998 C LEU H 108 -2.076 37.873 66.077 1.00 0.00 C -ATOM 1999 O LEU H 108 -2.621 37.411 67.083 1.00 0.00 O -ATOM 2000 CB LEU H 108 -0.859 36.130 64.810 1.00 0.00 C -ATOM 2001 CG LEU H 108 0.482 35.575 64.360 1.00 0.00 C -ATOM 2002 CD1 LEU H 108 0.291 34.214 63.747 1.00 0.00 C -ATOM 2003 CD2 LEU H 108 1.119 36.552 63.388 1.00 0.00 C -ATOM 2004 H LEU H 108 0.047 36.239 67.367 1.00 0.00 H -ATOM 2005 HA LEU H 108 -0.270 38.120 65.106 1.00 0.00 H -ATOM 2006 HB2 LEU H 108 -1.297 35.447 65.363 1.00 0.00 H -ATOM 2007 HB3 LEU H 108 -1.377 36.355 64.008 1.00 0.00 H -ATOM 2008 HG LEU H 108 1.088 35.506 65.152 1.00 0.00 H -ATOM 2009 HD11 LEU H 108 -0.320 34.278 62.954 1.00 0.00 H -ATOM 2010 HD12 LEU H 108 1.175 33.845 63.449 1.00 0.00 H -ATOM 2011 HD13 LEU H 108 -0.113 33.589 64.419 1.00 0.00 H -ATOM 2012 HD21 LEU H 108 1.255 37.435 63.839 1.00 0.00 H -ATOM 2013 HD22 LEU H 108 2.004 36.196 63.085 1.00 0.00 H -ATOM 2014 HD23 LEU H 108 0.522 36.674 62.594 1.00 0.00 H -ATOM 2015 N GLU H 109 -2.632 38.795 65.306 1.00 0.00 N -ATOM 2016 CA GLU H 109 -3.974 39.291 65.561 1.00 0.00 C -ATOM 2017 C GLU H 109 -4.963 38.560 64.661 1.00 0.00 C -ATOM 2018 O GLU H 109 -6.000 38.081 65.119 1.00 0.00 O -ATOM 2019 CB GLU H 109 -4.048 40.793 65.313 1.00 0.00 C -ATOM 2020 CG GLU H 109 -5.396 41.390 65.656 1.00 0.00 C -ATOM 2021 CD GLU H 109 -5.428 42.883 65.466 1.00 0.00 C -ATOM 2022 OE1 GLU H 109 -4.874 43.602 66.329 1.00 0.00 O -ATOM 2023 OE2 GLU H 109 -6.002 43.341 64.454 1.00 0.00 O -ATOM 2024 H GLU H 109 -2.038 39.125 64.520 1.00 0.00 H -ATOM 2025 HA GLU H 109 -4.219 39.138 66.520 1.00 0.00 H -ATOM 2026 HB2 GLU H 109 -3.375 41.225 65.883 1.00 0.00 H -ATOM 2027 HB3 GLU H 109 -3.885 40.948 64.357 1.00 0.00 H -ATOM 2028 HG2 GLU H 109 -6.069 40.996 65.057 1.00 0.00 H -ATOM 2029 HG3 GLU H 109 -5.586 41.204 66.603 1.00 0.00 H -ATOM 2030 N LYS H 110 -4.624 38.442 63.383 1.00 0.00 N -ATOM 2031 CA LYS H 110 -5.513 37.798 62.433 1.00 0.00 C -ATOM 2032 C LYS H 110 -4.731 37.164 61.297 1.00 0.00 C -ATOM 2033 O LYS H 110 -3.693 37.677 60.882 1.00 0.00 O -ATOM 2034 CB LYS H 110 -6.519 38.809 61.882 1.00 0.00 C -ATOM 2035 CG LYS H 110 -7.968 38.450 62.141 1.00 0.00 C -ATOM 2036 CD LYS H 110 -8.345 37.166 61.423 1.00 0.00 C -ATOM 2037 CE LYS H 110 -9.801 36.800 61.650 1.00 0.00 C -ATOM 2038 NZ LYS H 110 -10.186 35.641 60.794 1.00 0.00 N -ATOM 2039 H LYS H 110 -3.701 38.837 63.135 1.00 0.00 H -ATOM 2040 HA LYS H 110 -6.035 37.077 62.909 1.00 0.00 H -ATOM 2041 HB2 LYS H 110 -6.332 39.695 62.305 1.00 0.00 H -ATOM 2042 HB3 LYS H 110 -6.381 38.877 60.894 1.00 0.00 H -ATOM 2043 HG2 LYS H 110 -8.105 38.323 63.122 1.00 0.00 H -ATOM 2044 HG3 LYS H 110 -8.554 39.188 61.812 1.00 0.00 H -ATOM 2045 HD2 LYS H 110 -8.197 37.288 60.445 1.00 0.00 H -ATOM 2046 HD3 LYS H 110 -7.774 36.425 61.765 1.00 0.00 H -ATOM 2047 HE2 LYS H 110 -9.931 36.557 62.609 1.00 0.00 H -ATOM 2048 HE3 LYS H 110 -10.375 37.583 61.419 1.00 0.00 H -ATOM 2049 HZ1 LYS H 110 -10.799 35.955 60.070 1.00 0.00 H -ATOM 2050 HZ2 LYS H 110 -9.364 35.242 60.390 1.00 0.00 H -ATOM 2051 HZ3 LYS H 110 -10.651 34.957 61.354 1.00 0.00 H -ATOM 2052 N ILE H 111 -5.213 36.010 60.849 1.00 0.00 N -ATOM 2053 CA ILE H 111 -4.639 35.285 59.722 1.00 0.00 C -ATOM 2054 C ILE H 111 -5.680 35.332 58.603 1.00 0.00 C -ATOM 2055 O ILE H 111 -6.875 35.136 58.853 1.00 0.00 O -ATOM 2056 CB ILE H 111 -4.349 33.799 60.084 1.00 0.00 C -ATOM 2057 CG1 ILE H 111 -3.202 33.703 61.089 1.00 0.00 C -ATOM 2058 CG2 ILE H 111 -4.024 32.986 58.830 1.00 0.00 C -ATOM 2059 CD1 ILE H 111 -2.876 32.278 61.490 1.00 0.00 C -ATOM 2060 H ILE H 111 -6.050 35.662 61.380 1.00 0.00 H -ATOM 2061 HA ILE H 111 -3.866 35.816 59.409 1.00 0.00 H -ATOM 2062 HB ILE H 111 -5.168 33.429 60.507 1.00 0.00 H -ATOM 2063 HG12 ILE H 111 -2.392 34.119 60.686 1.00 0.00 H -ATOM 2064 HG13 ILE H 111 -3.457 34.214 61.906 1.00 0.00 H -ATOM 2065 HG21 ILE H 111 -3.889 32.031 59.082 1.00 0.00 H -ATOM 2066 HG22 ILE H 111 -4.781 33.058 58.185 1.00 0.00 H -ATOM 2067 HG23 ILE H 111 -3.192 33.343 58.412 1.00 0.00 H -ATOM 2068 HD11 ILE H 111 -2.612 31.759 60.679 1.00 0.00 H -ATOM 2069 HD12 ILE H 111 -2.122 32.284 62.145 1.00 0.00 H -ATOM 2070 HD13 ILE H 111 -3.681 31.861 61.908 1.00 0.00 H -ATOM 2071 N TYR H 112 -5.223 35.633 57.392 1.00 0.00 N -ATOM 2072 CA TYR H 112 -6.082 35.692 56.217 1.00 0.00 C -ATOM 2073 C TYR H 112 -5.516 34.744 55.185 1.00 0.00 C -ATOM 2074 O TYR H 112 -4.376 34.902 54.754 1.00 0.00 O -ATOM 2075 CB TYR H 112 -6.100 37.104 55.629 1.00 0.00 C -ATOM 2076 CG TYR H 112 -6.638 38.141 56.576 1.00 0.00 C -ATOM 2077 CD1 TYR H 112 -8.012 38.307 56.751 1.00 0.00 C -ATOM 2078 CD2 TYR H 112 -5.773 38.936 57.330 1.00 0.00 C -ATOM 2079 CE1 TYR H 112 -8.515 39.234 57.658 1.00 0.00 C -ATOM 2080 CE2 TYR H 112 -6.265 39.871 58.241 1.00 0.00 C -ATOM 2081 CZ TYR H 112 -7.635 40.013 58.401 1.00 0.00 C -ATOM 2082 OH TYR H 112 -8.123 40.913 59.322 1.00 0.00 O -ATOM 2083 H TYR H 112 -4.194 35.824 57.356 1.00 0.00 H -ATOM 2084 HA TYR H 112 -6.990 35.374 56.475 1.00 0.00 H -ATOM 2085 HB2 TYR H 112 -5.166 37.351 55.387 1.00 0.00 H -ATOM 2086 HB3 TYR H 112 -6.674 37.094 54.814 1.00 0.00 H -ATOM 2087 HD1 TYR H 112 -8.648 37.751 56.215 1.00 0.00 H -ATOM 2088 HD2 TYR H 112 -4.788 38.834 57.217 1.00 0.00 H -ATOM 2089 HE1 TYR H 112 -9.502 39.339 57.776 1.00 0.00 H -ATOM 2090 HE2 TYR H 112 -5.634 40.432 58.772 1.00 0.00 H -ATOM 2091 HH TYR H 112 -7.799 41.828 59.089 1.00 0.00 H -ATOM 2092 N ILE H 113 -6.309 33.763 54.787 1.00 0.00 N -ATOM 2093 CA ILE H 113 -5.892 32.807 53.774 1.00 0.00 C -ATOM 2094 C ILE H 113 -6.665 33.113 52.493 1.00 0.00 C -ATOM 2095 O ILE H 113 -7.838 33.486 52.550 1.00 0.00 O -ATOM 2096 CB ILE H 113 -6.137 31.360 54.263 1.00 0.00 C -ATOM 2097 CG1 ILE H 113 -5.209 31.079 55.455 1.00 0.00 C -ATOM 2098 CG2 ILE H 113 -5.916 30.363 53.131 1.00 0.00 C -ATOM 2099 CD1 ILE H 113 -5.389 29.747 56.102 1.00 0.00 C -ATOM 2100 H ILE H 113 -7.239 33.735 55.252 1.00 0.00 H -ATOM 2101 HA ILE H 113 -4.936 32.998 53.579 1.00 0.00 H -ATOM 2102 HB ILE H 113 -7.069 31.299 54.579 1.00 0.00 H -ATOM 2103 HG12 ILE H 113 -4.260 31.170 55.133 1.00 0.00 H -ATOM 2104 HG13 ILE H 113 -5.365 31.803 56.138 1.00 0.00 H -ATOM 2105 HG21 ILE H 113 -6.099 29.439 53.462 1.00 0.00 H -ATOM 2106 HG22 ILE H 113 -6.534 30.575 52.376 1.00 0.00 H -ATOM 2107 HG23 ILE H 113 -4.971 30.423 52.815 1.00 0.00 H -ATOM 2108 HD11 ILE H 113 -5.218 29.017 55.436 1.00 0.00 H -ATOM 2109 HD12 ILE H 113 -4.747 29.648 56.866 1.00 0.00 H -ATOM 2110 HD13 ILE H 113 -6.325 29.659 56.449 1.00 0.00 H -ATOM 2111 N HIS H 114 -6.003 33.015 51.343 1.00 0.00 N -ATOM 2112 CA HIS H 114 -6.679 33.294 50.077 1.00 0.00 C -ATOM 2113 C HIS H 114 -7.936 32.425 50.001 1.00 0.00 C -ATOM 2114 O HIS H 114 -7.866 31.205 50.157 1.00 0.00 O -ATOM 2115 CB HIS H 114 -5.765 32.998 48.878 1.00 0.00 C -ATOM 2116 CG HIS H 114 -6.203 33.670 47.611 1.00 0.00 C -ATOM 2117 H HIS H 114 -5.016 32.738 51.420 1.00 0.00 H -ATOM 2118 HA HIS H 114 -6.959 34.249 50.069 1.00 0.00 H -ATOM 2119 HB2 HIS H 114 -4.834 33.307 49.095 1.00 0.00 H -ATOM 2120 HB3 HIS H 114 -5.748 32.006 48.721 1.00 0.00 H -ATOM 2121 ND1 HIS H 114 -7.358 33.323 46.943 1.00 0.00 N -ATOM 2122 CD2 HIS H 114 -5.670 34.707 46.924 1.00 0.00 C -ATOM 2123 CE1 HIS H 114 -7.526 34.126 45.907 1.00 0.00 C -ATOM 2124 NE2 HIS H 114 -6.513 34.971 45.872 1.00 0.00 N -ATOM 2125 HD1 HIS H 114 -7.973 32.578 47.205 1.00 0.00 H -ATOM 2126 HD2 HIS H 114 -4.825 35.189 47.138 1.00 0.00 H -ATOM 2127 HE1 HIS H 114 -8.284 34.098 45.264 1.00 0.00 H -ATOM 2128 N PRO H 115 -9.101 33.042 49.752 1.00 0.00 N -ATOM 2129 CA PRO H 115 -10.357 32.291 49.679 1.00 0.00 C -ATOM 2130 C PRO H 115 -10.347 31.167 48.641 1.00 0.00 C -ATOM 2131 O PRO H 115 -11.058 30.178 48.785 1.00 0.00 O -ATOM 2132 CB PRO H 115 -11.392 33.378 49.352 1.00 0.00 C -ATOM 2133 CG PRO H 115 -10.591 34.430 48.654 1.00 0.00 C -ATOM 2134 CD PRO H 115 -9.329 34.470 49.470 1.00 0.00 C -ATOM 2135 HA PRO H 115 -10.605 31.923 50.597 1.00 0.00 H -ATOM 2136 HB2 PRO H 115 -12.106 33.015 48.755 1.00 0.00 H -ATOM 2137 HB3 PRO H 115 -11.803 33.735 50.189 1.00 0.00 H -ATOM 2138 HG2 PRO H 115 -10.402 34.163 47.716 1.00 0.00 H -ATOM 2139 HG3 PRO H 115 -11.062 35.304 48.680 1.00 0.00 H -ATOM 2140 HD2 PRO H 115 -8.570 34.850 48.952 1.00 0.00 H -ATOM 2141 HD3 PRO H 115 -9.456 34.979 50.317 1.00 0.00 H -ATOM 2142 N ARG H 116 -9.486 31.283 47.637 1.00 0.00 N -ATOM 2143 CA ARG H 116 -9.427 30.277 46.581 1.00 0.00 C -ATOM 2144 C ARG H 116 -8.181 29.398 46.602 1.00 0.00 C -ATOM 2145 O ARG H 116 -7.886 28.712 45.622 1.00 0.00 O -ATOM 2146 CB ARG H 116 -9.620 30.935 45.214 1.00 0.00 C -ATOM 2147 CG ARG H 116 -10.882 31.783 45.164 1.00 0.00 C -ATOM 2148 CD ARG H 116 -11.176 32.281 43.777 1.00 0.00 C -ATOM 2149 NE ARG H 116 -11.490 31.177 42.882 1.00 0.00 N -ATOM 2150 CZ ARG H 116 -11.423 31.253 41.559 1.00 0.00 C -ATOM 2151 NH1 ARG H 116 -11.066 32.389 40.975 1.00 0.00 N -ATOM 2152 NH2 ARG H 116 -11.704 30.189 40.820 1.00 0.00 N -ATOM 2153 H ARG H 116 -8.881 32.120 47.668 1.00 0.00 H -ATOM 2154 HA ARG H 116 -10.248 29.672 46.665 1.00 0.00 H -ATOM 2155 HB2 ARG H 116 -8.846 31.522 45.038 1.00 0.00 H -ATOM 2156 HB3 ARG H 116 -9.699 30.224 44.534 1.00 0.00 H -ATOM 2157 HG2 ARG H 116 -11.658 31.234 45.477 1.00 0.00 H -ATOM 2158 HG3 ARG H 116 -10.770 32.573 45.769 1.00 0.00 H -ATOM 2159 HD2 ARG H 116 -11.954 32.899 43.821 1.00 0.00 H -ATOM 2160 HD3 ARG H 116 -10.373 32.760 43.437 1.00 0.00 H -ATOM 2161 HE ARG H 116 -11.775 30.303 43.291 1.00 0.00 H -ATOM 2162 HH11 ARG H 116 -10.824 33.193 41.511 1.00 0.00 H -ATOM 2163 HH12 ARG H 116 -11.037 32.442 39.968 1.00 0.00 H -ATOM 2164 HH21 ARG H 116 -11.947 29.324 41.266 1.00 0.00 H -ATOM 2165 HH22 ARG H 116 -11.673 30.245 39.824 1.00 0.00 H -ATOM 2166 N TYR H 117 -7.476 29.401 47.730 1.00 0.00 N -ATOM 2167 CA TYR H 117 -6.331 28.522 47.945 1.00 0.00 C -ATOM 2168 C TYR H 117 -6.813 27.088 47.693 1.00 0.00 C -ATOM 2169 O TYR H 117 -7.797 26.648 48.301 1.00 0.00 O -ATOM 2170 CB TYR H 117 -5.853 28.700 49.393 1.00 0.00 C -ATOM 2171 CG TYR H 117 -5.056 27.562 49.992 1.00 0.00 C -ATOM 2172 CD1 TYR H 117 -3.957 27.008 49.322 1.00 0.00 C -ATOM 2173 CD2 TYR H 117 -5.382 27.061 51.256 1.00 0.00 C -ATOM 2174 CE1 TYR H 117 -3.205 25.983 49.904 1.00 0.00 C -ATOM 2175 CE2 TYR H 117 -4.639 26.044 51.843 1.00 0.00 C -ATOM 2176 CZ TYR H 117 -3.559 25.514 51.168 1.00 0.00 C -ATOM 2177 OH TYR H 117 -2.821 24.521 51.759 1.00 0.00 O -ATOM 2178 H TYR H 117 -7.811 30.084 48.446 1.00 0.00 H -ATOM 2179 HA TYR H 117 -5.636 28.735 47.272 1.00 0.00 H -ATOM 2180 HB2 TYR H 117 -5.286 29.533 49.432 1.00 0.00 H -ATOM 2181 HB3 TYR H 117 -6.666 28.849 49.971 1.00 0.00 H -ATOM 2182 HD1 TYR H 117 -3.707 27.347 48.419 1.00 0.00 H -ATOM 2183 HD2 TYR H 117 -6.164 27.444 51.745 1.00 0.00 H -ATOM 2184 HE1 TYR H 117 -2.426 25.595 49.422 1.00 0.00 H -ATOM 2185 HE2 TYR H 117 -4.888 25.700 52.748 1.00 0.00 H -ATOM 2186 HH TYR H 117 -3.009 24.509 52.740 1.00 0.00 H -ATOM 2187 N ASN H 118 -6.145 26.378 46.786 1.00 0.00 N -ATOM 2188 CA ASN H 118 -6.572 25.031 46.396 1.00 0.00 C -ATOM 2189 C ASN H 118 -5.709 23.930 47.001 1.00 0.00 C -ATOM 2190 O ASN H 118 -4.780 23.420 46.362 1.00 0.00 O -ATOM 2191 CB ASN H 118 -6.601 24.900 44.865 1.00 0.00 C -ATOM 2192 CG ASN H 118 -7.311 23.632 44.390 1.00 0.00 C -ATOM 2193 H ASN H 118 -5.313 26.850 46.387 1.00 0.00 H -ATOM 2194 HA ASN H 118 -7.511 24.904 46.756 1.00 0.00 H -ATOM 2195 HB2 ASN H 118 -7.081 25.688 44.491 1.00 0.00 H -ATOM 2196 HB3 ASN H 118 -5.663 24.878 44.534 1.00 0.00 H -ATOM 2197 OD1 ASN H 118 -7.686 22.773 45.193 1.00 0.00 O -ATOM 2198 ND2 ASN H 118 -7.486 23.509 43.081 1.00 0.00 N -ATOM 2199 HD21 ASN H 118 -7.153 24.224 42.463 1.00 0.00 H -ATOM 2200 HD22 ASN H 118 -7.948 22.705 42.708 1.00 0.00 H -ATOM 2201 N TRP H 119 -6.048 23.538 48.223 1.00 0.00 N -ATOM 2202 CA TRP H 119 -5.299 22.500 48.916 1.00 0.00 C -ATOM 2203 C TRP H 119 -5.704 21.109 48.439 1.00 0.00 C -ATOM 2204 O TRP H 119 -4.933 20.154 48.584 1.00 0.00 O -ATOM 2205 CB TRP H 119 -5.473 22.621 50.436 1.00 0.00 C -ATOM 2206 CG TRP H 119 -6.892 22.676 50.892 1.00 0.00 C -ATOM 2207 CD1 TRP H 119 -7.623 23.800 51.153 1.00 0.00 C -ATOM 2208 CD2 TRP H 119 -7.755 21.559 51.172 1.00 0.00 C -ATOM 2209 NE1 TRP H 119 -8.884 23.457 51.583 1.00 0.00 N -ATOM 2210 CE2 TRP H 119 -8.994 22.089 51.605 1.00 0.00 C -ATOM 2211 CE3 TRP H 119 -7.599 20.163 51.100 1.00 0.00 C -ATOM 2212 CZ2 TRP H 119 -10.079 21.268 51.971 1.00 0.00 C -ATOM 2213 CZ3 TRP H 119 -8.678 19.348 51.463 1.00 0.00 C -ATOM 2214 CH2 TRP H 119 -9.900 19.906 51.892 1.00 0.00 C -ATOM 2215 H TRP H 119 -6.869 24.022 48.628 1.00 0.00 H -ATOM 2216 HA TRP H 119 -4.323 22.623 48.694 1.00 0.00 H -ATOM 2217 HB2 TRP H 119 -5.050 21.830 50.869 1.00 0.00 H -ATOM 2218 HB3 TRP H 119 -5.027 23.458 50.742 1.00 0.00 H -ATOM 2219 HD1 TRP H 119 -7.293 24.737 51.048 1.00 0.00 H -ATOM 2220 HE1 TRP H 119 -9.606 24.099 51.839 1.00 0.00 H -ATOM 2221 HE3 TRP H 119 -6.746 19.756 50.798 1.00 0.00 H -ATOM 2222 HZ2 TRP H 119 -10.939 21.679 52.275 1.00 0.00 H -ATOM 2223 HZ3 TRP H 119 -8.574 18.363 51.416 1.00 0.00 H -ATOM 2224 HH2 TRP H 119 -10.645 19.290 52.141 1.00 0.00 H -ATOM 2225 N ARG H 120 -6.892 21.002 47.846 1.00 0.00 N -ATOM 2226 CA ARG H 120 -7.388 19.717 47.361 1.00 0.00 C -ATOM 2227 C ARG H 120 -6.568 19.153 46.226 1.00 0.00 C -ATOM 2228 O ARG H 120 -6.309 17.949 46.190 1.00 0.00 O -ATOM 2229 CB ARG H 120 -8.845 19.812 46.925 1.00 0.00 C -ATOM 2230 CG ARG H 120 -9.793 19.983 48.074 1.00 0.00 C -ATOM 2231 CD ARG H 120 -11.224 20.047 47.612 1.00 0.00 C -ATOM 2232 NE ARG H 120 -12.139 20.106 48.749 1.00 0.00 N -ATOM 2233 CZ ARG H 120 -12.433 19.065 49.524 1.00 0.00 C -ATOM 2234 NH1 ARG H 120 -11.892 17.876 49.281 1.00 0.00 N -ATOM 2235 NH2 ARG H 120 -13.259 19.215 50.550 1.00 0.00 N -ATOM 2236 H ARG H 120 -7.420 21.889 47.762 1.00 0.00 H -ATOM 2237 HA ARG H 120 -7.376 19.056 48.135 1.00 0.00 H -ATOM 2238 HB2 ARG H 120 -8.936 20.596 46.319 1.00 0.00 H -ATOM 2239 HB3 ARG H 120 -9.079 18.974 46.443 1.00 0.00 H -ATOM 2240 HG2 ARG H 120 -9.702 19.211 48.705 1.00 0.00 H -ATOM 2241 HG3 ARG H 120 -9.584 20.833 48.561 1.00 0.00 H -ATOM 2242 HD2 ARG H 120 -11.341 20.863 47.057 1.00 0.00 H -ATOM 2243 HD3 ARG H 120 -11.420 19.232 47.078 1.00 0.00 H -ATOM 2244 HE ARG H 120 -12.574 20.988 48.959 1.00 0.00 H -ATOM 2245 HH11 ARG H 120 -11.247 17.748 48.533 1.00 0.00 H -ATOM 2246 HH12 ARG H 120 -12.137 17.091 49.863 1.00 0.00 H -ATOM 2247 HH21 ARG H 120 -13.644 20.120 50.749 1.00 0.00 H -ATOM 2248 HH22 ARG H 120 -13.498 18.434 51.124 1.00 0.00 H -ATOM 2249 N GLU H 121 -6.117 20.020 45.327 1.00 0.00 N -ATOM 2250 CA GLU H 121 -5.402 19.560 44.151 1.00 0.00 C -ATOM 2251 C GLU H 121 -3.904 19.877 44.067 1.00 0.00 C -ATOM 2252 O GLU H 121 -3.066 18.972 44.198 1.00 0.00 O -ATOM 2253 CB GLU H 121 -6.108 20.052 42.892 1.00 0.00 C -ATOM 2254 CG GLU H 121 -5.587 19.406 41.625 1.00 0.00 C -ATOM 2255 CD GLU H 121 -6.064 20.089 40.358 1.00 0.00 C -ATOM 2256 OE1 GLU H 121 -6.891 21.027 40.440 1.00 0.00 O -ATOM 2257 OE2 GLU H 121 -5.594 19.686 39.272 1.00 0.00 O -ATOM 2258 H GLU H 121 -6.314 21.012 45.534 1.00 0.00 H -ATOM 2259 HA GLU H 121 -5.525 18.536 44.058 1.00 0.00 H -ATOM 2260 HB2 GLU H 121 -7.060 19.826 42.974 1.00 0.00 H -ATOM 2261 HB3 GLU H 121 -5.956 21.019 42.820 1.00 0.00 H -ATOM 2262 HG2 GLU H 121 -4.602 19.454 41.634 1.00 0.00 H -ATOM 2263 HG3 GLU H 121 -5.906 18.473 41.596 1.00 0.00 H -ATOM 2264 N ASN H 122 -3.557 21.143 43.846 1.00 0.00 N -ATOM 2265 CA ASN H 122 -2.168 21.496 43.537 1.00 0.00 C -ATOM 2266 C ASN H 122 -1.543 22.676 44.294 1.00 0.00 C -ATOM 2267 O ASN H 122 -0.491 23.181 43.882 1.00 0.00 O -ATOM 2268 CB ASN H 122 -2.057 21.761 42.031 1.00 0.00 C -ATOM 2269 CG ASN H 122 -3.076 22.779 41.550 1.00 0.00 C -ATOM 2270 H ASN H 122 -4.322 21.830 43.909 1.00 0.00 H -ATOM 2271 HA ASN H 122 -1.595 20.668 43.762 1.00 0.00 H -ATOM 2272 HB2 ASN H 122 -1.146 22.109 41.840 1.00 0.00 H -ATOM 2273 HB3 ASN H 122 -2.211 20.905 41.550 1.00 0.00 H -ATOM 2274 OD1 ASN H 122 -3.849 23.321 42.346 1.00 0.00 O -ATOM 2275 ND2 ASN H 122 -3.094 23.037 40.254 1.00 0.00 N -ATOM 2276 HD21 ASN H 122 -2.456 22.562 39.641 1.00 0.00 H -ATOM 2277 HD22 ASN H 122 -3.739 23.702 39.879 1.00 0.00 H -ATOM 2278 N LEU H 123 -2.158 23.097 45.398 1.00 0.00 N -ATOM 2279 CA LEU H 123 -1.658 24.233 46.190 1.00 0.00 C -ATOM 2280 C LEU H 123 -1.677 25.537 45.383 1.00 0.00 C -ATOM 2281 O LEU H 123 -0.798 26.385 45.533 1.00 0.00 O -ATOM 2282 CB LEU H 123 -0.230 23.984 46.734 1.00 0.00 C -ATOM 2283 CG LEU H 123 0.020 22.852 47.728 1.00 0.00 C -ATOM 2284 CD1 LEU H 123 1.380 23.048 48.404 1.00 0.00 C -ATOM 2285 CD2 LEU H 123 -1.086 22.817 48.763 1.00 0.00 C -ATOM 2286 H LEU H 123 -3.012 22.563 45.653 1.00 0.00 H -ATOM 2287 HA LEU H 123 -2.256 24.348 46.992 1.00 0.00 H -ATOM 2288 HB2 LEU H 123 0.366 23.819 45.933 1.00 0.00 H -ATOM 2289 HB3 LEU H 123 0.073 24.843 47.172 1.00 0.00 H -ATOM 2290 HG LEU H 123 0.018 21.983 47.243 1.00 0.00 H -ATOM 2291 HD11 LEU H 123 1.385 23.922 48.887 1.00 0.00 H -ATOM 2292 HD12 LEU H 123 1.536 22.304 49.052 1.00 0.00 H -ATOM 2293 HD13 LEU H 123 2.097 23.044 47.709 1.00 0.00 H -ATOM 2294 HD21 LEU H 123 -1.967 22.667 48.311 1.00 0.00 H -ATOM 2295 HD22 LEU H 123 -0.918 22.073 49.413 1.00 0.00 H -ATOM 2296 HD23 LEU H 123 -1.113 23.687 49.258 1.00 0.00 H -ATOM 2297 N ASP H 124 -2.665 25.673 44.505 1.00 0.00 N -ATOM 2298 CA ASP H 124 -2.838 26.878 43.701 1.00 0.00 C -ATOM 2299 C ASP H 124 -3.236 28.025 44.632 1.00 0.00 C -ATOM 2300 O ASP H 124 -4.083 27.845 45.515 1.00 0.00 O -ATOM 2301 CB ASP H 124 -3.936 26.652 42.649 1.00 0.00 C -ATOM 2302 CG ASP H 124 -4.082 27.822 41.690 1.00 0.00 C -ATOM 2303 OD1 ASP H 124 -3.065 28.477 41.392 1.00 0.00 O -ATOM 2304 OD2 ASP H 124 -5.215 28.093 41.242 1.00 0.00 O -ATOM 2305 H ASP H 124 -3.303 24.849 44.440 1.00 0.00 H -ATOM 2306 HA ASP H 124 -1.949 27.111 43.316 1.00 0.00 H -ATOM 2307 HB2 ASP H 124 -3.698 25.840 42.130 1.00 0.00 H -ATOM 2308 HB3 ASP H 124 -4.795 26.521 43.128 1.00 0.00 H -ATOM 2309 N ARG H 125 -2.635 29.196 44.424 1.00 0.00 N -ATOM 2310 CA ARG H 125 -2.907 30.374 45.250 1.00 0.00 C -ATOM 2311 C ARG H 125 -2.506 30.090 46.695 1.00 0.00 C -ATOM 2312 O ARG H 125 -3.263 30.314 47.648 1.00 0.00 O -ATOM 2313 CB ARG H 125 -4.376 30.798 45.131 1.00 0.00 C -ATOM 2314 CG ARG H 125 -4.693 31.377 43.754 1.00 0.00 C -ATOM 2315 CD ARG H 125 -6.150 31.745 43.586 1.00 0.00 C -ATOM 2316 NE ARG H 125 -6.938 30.593 43.169 1.00 0.00 N -ATOM 2317 CZ ARG H 125 -7.462 30.443 41.956 1.00 0.00 C -ATOM 2318 NH1 ARG H 125 -7.318 31.391 41.035 1.00 0.00 N -ATOM 2319 NH2 ARG H 125 -8.107 29.323 41.659 1.00 0.00 N -ATOM 2320 H ARG H 125 -1.961 29.201 43.630 1.00 0.00 H -ATOM 2321 HA ARG H 125 -2.361 31.141 44.910 1.00 0.00 H -ATOM 2322 HB2 ARG H 125 -4.942 30.002 45.267 1.00 0.00 H -ATOM 2323 HB3 ARG H 125 -4.555 31.494 45.805 1.00 0.00 H -ATOM 2324 HG2 ARG H 125 -4.140 32.202 43.610 1.00 0.00 H -ATOM 2325 HG3 ARG H 125 -4.456 30.700 43.052 1.00 0.00 H -ATOM 2326 HD2 ARG H 125 -6.491 32.079 44.458 1.00 0.00 H -ATOM 2327 HD3 ARG H 125 -6.214 32.456 42.894 1.00 0.00 H -ATOM 2328 HE ARG H 125 -7.098 29.861 43.843 1.00 0.00 H -ATOM 2329 HH11 ARG H 125 -6.799 32.219 41.233 1.00 0.00 H -ATOM 2330 HH12 ARG H 125 -7.736 31.271 40.129 1.00 0.00 H -ATOM 2331 HH21 ARG H 125 -8.180 28.590 42.338 1.00 0.00 H -ATOM 2332 HH22 ARG H 125 -8.521 29.207 40.756 1.00 0.00 H -ATOM 2333 N ASP H 126 -1.289 29.584 46.832 1.00 0.00 N -ATOM 2334 CA ASP H 126 -0.749 29.219 48.122 1.00 0.00 C -ATOM 2335 C ASP H 126 -0.186 30.482 48.767 1.00 0.00 C -ATOM 2336 O ASP H 126 1.002 30.754 48.688 1.00 0.00 O -ATOM 2337 CB ASP H 126 0.340 28.171 47.912 1.00 0.00 C -ATOM 2338 CG ASP H 126 0.823 27.555 49.208 1.00 0.00 C -ATOM 2339 OD1 ASP H 126 0.184 27.758 50.260 1.00 0.00 O -ATOM 2340 OD2 ASP H 126 1.854 26.862 49.160 1.00 0.00 O -ATOM 2341 H ASP H 126 -0.764 29.475 45.936 1.00 0.00 H -ATOM 2342 HA ASP H 126 -1.507 28.915 48.694 1.00 0.00 H -ATOM 2343 HB2 ASP H 126 -0.032 27.451 47.335 1.00 0.00 H -ATOM 2344 HB3 ASP H 126 1.109 28.611 47.461 1.00 0.00 H -ATOM 2345 N ILE H 127 -1.052 31.255 49.405 1.00 0.00 N -ATOM 2346 CA ILE H 127 -0.626 32.514 49.989 1.00 0.00 C -ATOM 2347 C ILE H 127 -1.500 32.868 51.190 1.00 0.00 C -ATOM 2348 O ILE H 127 -2.686 32.518 51.237 1.00 0.00 O -ATOM 2349 CB ILE H 127 -0.687 33.644 48.933 1.00 0.00 C -ATOM 2350 CG1 ILE H 127 -0.069 34.929 49.473 1.00 0.00 C -ATOM 2351 CG2 ILE H 127 -2.129 33.902 48.520 1.00 0.00 C -ATOM 2352 CD1 ILE H 127 0.195 35.960 48.379 1.00 0.00 C -ATOM 2353 H ILE H 127 -2.019 30.896 49.448 1.00 0.00 H -ATOM 2354 HA ILE H 127 0.300 32.365 50.346 1.00 0.00 H -ATOM 2355 HB ILE H 127 -0.156 33.349 48.144 1.00 0.00 H -ATOM 2356 HG12 ILE H 127 -0.686 35.326 50.142 1.00 0.00 H -ATOM 2357 HG13 ILE H 127 0.796 34.707 49.910 1.00 0.00 H -ATOM 2358 HG21 ILE H 127 -2.152 34.604 47.810 1.00 0.00 H -ATOM 2359 HG22 ILE H 127 -2.531 33.059 48.167 1.00 0.00 H -ATOM 2360 HG23 ILE H 127 -2.652 34.213 49.312 1.00 0.00 H -ATOM 2361 HD11 ILE H 127 -0.668 36.193 47.938 1.00 0.00 H -ATOM 2362 HD12 ILE H 127 0.597 36.774 48.790 1.00 0.00 H -ATOM 2363 HD13 ILE H 127 0.824 35.571 47.711 1.00 0.00 H -ATOM 2364 N ALA H 128 -0.898 33.525 52.175 1.00 0.00 N -ATOM 2365 CA ALA H 128 -1.616 33.946 53.371 1.00 0.00 C -ATOM 2366 C ALA H 128 -0.947 35.190 53.949 1.00 0.00 C -ATOM 2367 O ALA H 128 0.265 35.382 53.797 1.00 0.00 O -ATOM 2368 CB ALA H 128 -1.621 32.820 54.410 1.00 0.00 C -ATOM 2369 H ALA H 128 0.114 33.710 52.020 1.00 0.00 H -ATOM 2370 HA ALA H 128 -2.557 34.176 53.122 1.00 0.00 H -ATOM 2371 HB1 ALA H 128 -0.808 32.255 54.287 1.00 0.00 H -ATOM 2372 HB2 ALA H 128 -1.619 33.217 55.326 1.00 0.00 H -ATOM 2373 HB3 ALA H 128 -2.439 32.262 54.287 1.00 0.00 H -ATOM 2374 N LEU H 129 -1.752 36.035 54.589 1.00 0.00 N -ATOM 2375 CA LEU H 129 -1.280 37.245 55.259 1.00 0.00 C -ATOM 2376 C LEU H 129 -1.540 37.113 56.756 1.00 0.00 C -ATOM 2377 O LEU H 129 -2.560 36.555 57.168 1.00 0.00 O -ATOM 2378 CB LEU H 129 -2.024 38.474 54.730 1.00 0.00 C -ATOM 2379 CG LEU H 129 -1.550 39.022 53.386 1.00 0.00 C -ATOM 2380 CD1 LEU H 129 -2.577 39.974 52.827 1.00 0.00 C -ATOM 2381 CD2 LEU H 129 -0.202 39.712 53.559 1.00 0.00 C -ATOM 2382 H LEU H 129 -2.764 35.756 54.572 1.00 0.00 H -ATOM 2383 HA LEU H 129 -0.296 37.328 55.114 1.00 0.00 H -ATOM 2384 HB2 LEU H 129 -2.985 38.228 54.630 1.00 0.00 H -ATOM 2385 HB3 LEU H 129 -1.925 39.202 55.402 1.00 0.00 H -ATOM 2386 HG LEU H 129 -1.418 38.259 52.755 1.00 0.00 H -ATOM 2387 HD11 LEU H 129 -2.715 40.738 53.461 1.00 0.00 H -ATOM 2388 HD12 LEU H 129 -2.265 40.333 51.944 1.00 0.00 H -ATOM 2389 HD13 LEU H 129 -3.449 39.497 52.696 1.00 0.00 H -ATOM 2390 HD21 LEU H 129 0.468 39.054 53.903 1.00 0.00 H -ATOM 2391 HD22 LEU H 129 0.105 40.070 52.677 1.00 0.00 H -ATOM 2392 HD23 LEU H 129 -0.294 40.466 54.210 1.00 0.00 H -ATOM 2393 N MET H 130 -0.615 37.618 57.566 1.00 0.00 N -ATOM 2394 CA MET H 130 -0.761 37.586 59.018 1.00 0.00 C -ATOM 2395 C MET H 130 -0.561 38.991 59.550 1.00 0.00 C -ATOM 2396 O MET H 130 0.449 39.625 59.251 1.00 0.00 O -ATOM 2397 CB MET H 130 0.285 36.664 59.638 1.00 0.00 C -ATOM 2398 CG MET H 130 0.290 35.270 59.057 1.00 0.00 C -ATOM 2399 SD MET H 130 1.651 34.307 59.674 1.00 0.00 S -ATOM 2400 CE MET H 130 0.782 33.165 60.613 1.00 0.00 C -ATOM 2401 H MET H 130 0.208 38.031 57.083 1.00 0.00 H -ATOM 2402 HA MET H 130 -1.692 37.299 59.232 1.00 0.00 H -ATOM 2403 HB2 MET H 130 1.199 37.072 59.505 1.00 0.00 H -ATOM 2404 HB3 MET H 130 0.114 36.599 60.631 1.00 0.00 H -ATOM 2405 HG2 MET H 130 -0.607 34.825 59.274 1.00 0.00 H -ATOM 2406 HG3 MET H 130 0.321 35.343 58.035 1.00 0.00 H -ATOM 2407 HE1 MET H 130 -0.069 32.868 60.147 1.00 0.00 H -ATOM 2408 HE2 MET H 130 1.333 32.332 60.792 1.00 0.00 H -ATOM 2409 HE3 MET H 130 0.514 33.548 61.514 1.00 0.00 H -ATOM 2410 N LYS H 131 -1.544 39.493 60.287 1.00 0.00 N -ATOM 2411 CA LYS H 131 -1.441 40.818 60.888 1.00 0.00 C -ATOM 2412 C LYS H 131 -0.903 40.682 62.307 1.00 0.00 C -ATOM 2413 O LYS H 131 -1.425 39.899 63.110 1.00 0.00 O -ATOM 2414 CB LYS H 131 -2.795 41.521 60.922 1.00 0.00 C -ATOM 2415 CG LYS H 131 -2.698 42.951 61.408 1.00 0.00 C -ATOM 2416 CD LYS H 131 -4.052 43.581 61.582 1.00 0.00 C -ATOM 2417 CE LYS H 131 -3.900 45.034 62.002 1.00 0.00 C -ATOM 2418 NZ LYS H 131 -5.213 45.648 62.349 1.00 0.00 N -ATOM 2419 H LYS H 131 -2.370 38.877 60.396 1.00 0.00 H -ATOM 2420 HA LYS H 131 -0.802 41.371 60.353 1.00 0.00 H -ATOM 2421 HB2 LYS H 131 -3.168 41.524 60.001 1.00 0.00 H -ATOM 2422 HB3 LYS H 131 -3.392 41.017 61.537 1.00 0.00 H -ATOM 2423 HG2 LYS H 131 -2.214 42.963 62.289 1.00 0.00 H -ATOM 2424 HG3 LYS H 131 -2.168 43.486 60.743 1.00 0.00 H -ATOM 2425 HD2 LYS H 131 -4.541 43.553 60.721 1.00 0.00 H -ATOM 2426 HD3 LYS H 131 -4.551 43.101 62.290 1.00 0.00 H -ATOM 2427 HE2 LYS H 131 -3.294 45.081 62.800 1.00 0.00 H -ATOM 2428 HE3 LYS H 131 -3.486 45.550 61.248 1.00 0.00 H -ATOM 2429 HZ1 LYS H 131 -5.063 46.567 62.712 1.00 0.00 H -ATOM 2430 HZ2 LYS H 131 -5.781 45.700 61.528 1.00 0.00 H -ATOM 2431 HZ3 LYS H 131 -5.669 45.086 63.038 1.00 0.00 H -ATOM 2432 N LEU H 132 0.142 41.441 62.609 1.00 0.00 N -ATOM 2433 CA LEU H 132 0.771 41.387 63.919 1.00 0.00 C -ATOM 2434 C LEU H 132 -0.085 42.109 64.953 1.00 0.00 C -ATOM 2435 O LEU H 132 -0.802 43.058 64.623 1.00 0.00 O -ATOM 2436 CB LEU H 132 2.171 42.004 63.856 1.00 0.00 C -ATOM 2437 CG LEU H 132 3.127 41.363 62.848 1.00 0.00 C -ATOM 2438 CD1 LEU H 132 4.497 41.987 62.981 1.00 0.00 C -ATOM 2439 CD2 LEU H 132 3.206 39.872 63.084 1.00 0.00 C -ATOM 2440 H LEU H 132 0.465 42.065 61.843 1.00 0.00 H -ATOM 2441 HA LEU H 132 0.858 40.425 64.197 1.00 0.00 H -ATOM 2442 HB2 LEU H 132 2.072 42.960 63.605 1.00 0.00 H -ATOM 2443 HB3 LEU H 132 2.583 41.918 64.754 1.00 0.00 H -ATOM 2444 HG LEU H 132 2.775 41.516 61.928 1.00 0.00 H -ATOM 2445 HD11 LEU H 132 4.848 41.841 63.908 1.00 0.00 H -ATOM 2446 HD12 LEU H 132 5.126 41.569 62.322 1.00 0.00 H -ATOM 2447 HD13 LEU H 132 4.441 42.971 62.803 1.00 0.00 H -ATOM 2448 HD21 LEU H 132 2.297 39.463 62.978 1.00 0.00 H -ATOM 2449 HD22 LEU H 132 3.833 39.456 62.422 1.00 0.00 H -ATOM 2450 HD23 LEU H 132 3.541 39.692 64.012 1.00 0.00 H -ATOM 2451 N LYS H 133 -0.022 41.653 66.199 1.00 0.00 N -ATOM 2452 CA LYS H 133 -0.796 42.279 67.266 1.00 0.00 C -ATOM 2453 C LYS H 133 -0.426 43.765 67.382 1.00 0.00 C -ATOM 2454 O LYS H 133 -1.305 44.619 67.505 1.00 0.00 O -ATOM 2455 CB LYS H 133 -0.582 41.537 68.591 1.00 0.00 C -ATOM 2456 CG LYS H 133 -1.893 41.170 69.283 1.00 0.00 C -ATOM 2457 CD LYS H 133 -1.708 40.103 70.360 1.00 0.00 C -ATOM 2458 CE LYS H 133 -3.029 39.771 71.050 1.00 0.00 C -ATOM 2459 NZ LYS H 133 -4.112 39.412 70.084 1.00 0.00 N -ATOM 2460 H LYS H 133 0.603 40.843 66.342 1.00 0.00 H -ATOM 2461 HA LYS H 133 -1.772 42.211 67.048 1.00 0.00 H -ATOM 2462 HB2 LYS H 133 -0.084 40.700 68.403 1.00 0.00 H -ATOM 2463 HB3 LYS H 133 -0.063 42.126 69.197 1.00 0.00 H -ATOM 2464 HG2 LYS H 133 -2.277 41.993 69.709 1.00 0.00 H -ATOM 2465 HG3 LYS H 133 -2.539 40.826 68.597 1.00 0.00 H -ATOM 2466 HD2 LYS H 133 -1.357 39.277 69.935 1.00 0.00 H -ATOM 2467 HD3 LYS H 133 -1.072 40.442 71.043 1.00 0.00 H -ATOM 2468 HE2 LYS H 133 -2.881 38.999 71.678 1.00 0.00 H -ATOM 2469 HE3 LYS H 133 -3.322 40.568 71.589 1.00 0.00 H -ATOM 2470 HZ1 LYS H 133 -4.125 40.080 69.342 1.00 0.00 H -ATOM 2471 HZ2 LYS H 133 -3.934 38.501 69.715 1.00 0.00 H -ATOM 2472 HZ3 LYS H 133 -4.990 39.418 70.559 1.00 0.00 H -ATOM 2473 N LYS H 134 0.869 44.066 67.278 1.00 0.00 N -ATOM 2474 CA LYS H 134 1.353 45.448 67.288 1.00 0.00 C -ATOM 2475 C LYS H 134 2.597 45.590 66.400 1.00 0.00 C -ATOM 2476 O LYS H 134 3.338 44.623 66.192 1.00 0.00 O -ATOM 2477 CB LYS H 134 1.642 45.910 68.719 1.00 0.00 C -ATOM 2478 CG LYS H 134 2.533 44.986 69.525 1.00 0.00 C -ATOM 2479 CD LYS H 134 2.383 45.250 71.015 1.00 0.00 C -ATOM 2480 CE LYS H 134 0.932 45.045 71.455 1.00 0.00 C -ATOM 2481 NZ LYS H 134 0.753 45.092 72.936 1.00 0.00 N -ATOM 2482 H LYS H 134 1.499 43.242 67.190 1.00 0.00 H -ATOM 2483 HA LYS H 134 0.633 46.048 66.927 1.00 0.00 H -ATOM 2484 HB2 LYS H 134 2.081 46.810 68.671 1.00 0.00 H -ATOM 2485 HB3 LYS H 134 0.765 46.001 69.198 1.00 0.00 H -ATOM 2486 HG2 LYS H 134 2.278 44.039 69.339 1.00 0.00 H -ATOM 2487 HG3 LYS H 134 3.485 45.137 69.265 1.00 0.00 H -ATOM 2488 HD2 LYS H 134 2.954 44.615 71.516 1.00 0.00 H -ATOM 2489 HD3 LYS H 134 2.638 46.187 71.206 1.00 0.00 H -ATOM 2490 HE2 LYS H 134 0.363 45.762 71.031 1.00 0.00 H -ATOM 2491 HE3 LYS H 134 0.615 44.151 71.113 1.00 0.00 H -ATOM 2492 HZ1 LYS H 134 0.855 46.035 73.250 1.00 0.00 H -ATOM 2493 HZ2 LYS H 134 -0.159 44.757 73.168 1.00 0.00 H -ATOM 2494 HZ3 LYS H 134 1.444 44.516 73.370 1.00 0.00 H -ATOM 2495 N PRO H 135 2.838 46.794 65.856 1.00 0.00 N -ATOM 2496 CA PRO H 135 3.981 47.039 64.970 1.00 0.00 C -ATOM 2497 C PRO H 135 5.332 46.693 65.587 1.00 0.00 C -ATOM 2498 O PRO H 135 5.550 46.922 66.775 1.00 0.00 O -ATOM 2499 CB PRO H 135 3.881 48.543 64.705 1.00 0.00 C -ATOM 2500 CG PRO H 135 2.424 48.819 64.807 1.00 0.00 C -ATOM 2501 CD PRO H 135 2.048 48.026 66.034 1.00 0.00 C -ATOM 2502 HA PRO H 135 3.856 46.544 64.086 1.00 0.00 H -ATOM 2503 HB2 PRO H 135 4.396 49.056 65.392 1.00 0.00 H -ATOM 2504 HB3 PRO H 135 4.229 48.764 63.795 1.00 0.00 H -ATOM 2505 HG2 PRO H 135 2.253 49.785 64.945 1.00 0.00 H -ATOM 2506 HG3 PRO H 135 1.942 48.484 64.009 1.00 0.00 H -ATOM 2507 HD2 PRO H 135 2.315 48.497 66.868 1.00 0.00 H -ATOM 2508 HD3 PRO H 135 1.074 47.820 66.050 1.00 0.00 H -ATOM 2509 N VAL H 136 6.227 46.117 64.788 1.00 0.00 N -ATOM 2510 CA VAL H 136 7.598 45.911 65.244 1.00 0.00 C -ATOM 2511 C VAL H 136 8.391 47.130 64.814 1.00 0.00 C -ATOM 2512 O VAL H 136 8.047 47.792 63.828 1.00 0.00 O -ATOM 2513 CB VAL H 136 8.291 44.634 64.654 1.00 0.00 C -ATOM 2514 CG1 VAL H 136 7.684 43.381 65.243 1.00 0.00 C -ATOM 2515 CG2 VAL H 136 8.216 44.623 63.133 1.00 0.00 C -ATOM 2516 H VAL H 136 5.880 45.842 63.859 1.00 0.00 H -ATOM 2517 HA VAL H 136 7.594 45.875 66.235 1.00 0.00 H -ATOM 2518 HB VAL H 136 9.244 44.669 64.933 1.00 0.00 H -ATOM 2519 HG11 VAL H 136 8.260 42.591 65.026 1.00 0.00 H -ATOM 2520 HG12 VAL H 136 7.614 43.473 66.238 1.00 0.00 H -ATOM 2521 HG13 VAL H 136 6.769 43.235 64.861 1.00 0.00 H -ATOM 2522 HG21 VAL H 136 8.776 45.368 62.770 1.00 0.00 H -ATOM 2523 HG22 VAL H 136 8.558 43.748 62.793 1.00 0.00 H -ATOM 2524 HG23 VAL H 136 7.266 44.747 62.849 1.00 0.00 H -ATOM 2525 N ALA H 137 9.412 47.462 65.592 1.00 0.00 N -ATOM 2526 CA ALA H 137 10.283 48.573 65.258 1.00 0.00 C -ATOM 2527 C ALA H 137 11.357 48.009 64.352 1.00 0.00 C -ATOM 2528 O ALA H 137 11.852 46.898 64.591 1.00 0.00 O -ATOM 2529 CB ALA H 137 10.908 49.147 66.521 1.00 0.00 C -ATOM 2530 H ALA H 137 9.528 46.872 66.437 1.00 0.00 H -ATOM 2531 HA ALA H 137 9.766 49.254 64.758 1.00 0.00 H -ATOM 2532 HB1 ALA H 137 11.850 48.823 66.605 1.00 0.00 H -ATOM 2533 HB2 ALA H 137 10.903 50.146 66.472 1.00 0.00 H -ATOM 2534 HB3 ALA H 137 10.383 48.851 67.318 1.00 0.00 H -ATOM 2535 N PHE H 138 11.681 48.742 63.294 1.00 0.00 N -ATOM 2536 CA PHE H 138 12.738 48.329 62.383 1.00 0.00 C -ATOM 2537 C PHE H 138 14.084 48.566 63.053 1.00 0.00 C -ATOM 2538 O PHE H 138 14.192 49.358 63.994 1.00 0.00 O -ATOM 2539 CB PHE H 138 12.649 49.103 61.062 1.00 0.00 C -ATOM 2540 CG PHE H 138 11.348 48.909 60.335 1.00 0.00 C -ATOM 2541 CD1 PHE H 138 10.550 47.795 60.593 1.00 0.00 C -ATOM 2542 CD2 PHE H 138 10.904 49.848 59.421 1.00 0.00 C -ATOM 2543 CE1 PHE H 138 9.325 47.621 59.957 1.00 0.00 C -ATOM 2544 CE2 PHE H 138 9.683 49.690 58.777 1.00 0.00 C -ATOM 2545 CZ PHE H 138 8.889 48.570 59.049 1.00 0.00 C -ATOM 2546 H PHE H 138 11.129 49.612 63.177 1.00 0.00 H -ATOM 2547 HA PHE H 138 12.648 47.342 62.256 1.00 0.00 H -ATOM 2548 HB2 PHE H 138 12.745 50.064 61.269 1.00 0.00 H -ATOM 2549 HB3 PHE H 138 13.378 48.784 60.477 1.00 0.00 H -ATOM 2550 HD1 PHE H 138 10.860 47.108 61.247 1.00 0.00 H -ATOM 2551 HD2 PHE H 138 11.466 50.651 59.220 1.00 0.00 H -ATOM 2552 HE1 PHE H 138 8.770 46.810 60.161 1.00 0.00 H -ATOM 2553 HE2 PHE H 138 9.370 50.383 58.112 1.00 0.00 H -ATOM 2554 HZ PHE H 138 8.011 48.459 58.588 1.00 0.00 H -ATOM 2555 N SER H 139 15.103 47.870 62.576 1.00 0.00 N -ATOM 2556 CA SER H 139 16.436 47.996 63.138 1.00 0.00 C -ATOM 2557 C SER H 139 17.366 47.555 62.036 1.00 0.00 C -ATOM 2558 O SER H 139 16.917 47.325 60.904 1.00 0.00 O -ATOM 2559 CB SER H 139 16.588 47.052 64.328 1.00 0.00 C -ATOM 2560 OG SER H 139 16.602 45.696 63.901 1.00 0.00 O -ATOM 2561 H SER H 139 14.871 47.240 61.783 1.00 0.00 H -ATOM 2562 HA SER H 139 16.605 48.950 63.326 1.00 0.00 H -ATOM 2563 HB2 SER H 139 17.445 47.252 64.792 1.00 0.00 H -ATOM 2564 HB3 SER H 139 15.820 47.186 64.947 1.00 0.00 H -ATOM 2565 HG SER H 139 16.428 45.101 64.683 1.00 0.00 H -ATOM 2566 N ASP H 140 18.644 47.401 62.365 1.00 0.00 N -ATOM 2567 CA ASP H 140 19.617 46.891 61.414 1.00 0.00 C -ATOM 2568 C ASP H 140 19.240 45.487 60.947 1.00 0.00 C -ATOM 2569 O ASP H 140 19.648 45.066 59.861 1.00 0.00 O -ATOM 2570 CB ASP H 140 21.006 46.817 62.055 1.00 0.00 C -ATOM 2571 CG ASP H 140 21.675 48.176 62.193 1.00 0.00 C -ATOM 2572 OD1 ASP H 140 21.134 49.186 61.692 1.00 0.00 O -ATOM 2573 OD2 ASP H 140 22.766 48.226 62.800 1.00 0.00 O -ATOM 2574 H ASP H 140 18.879 47.672 63.340 1.00 0.00 H -ATOM 2575 HA ASP H 140 19.587 47.487 60.603 1.00 0.00 H -ATOM 2576 HB2 ASP H 140 20.906 46.419 62.961 1.00 0.00 H -ATOM 2577 HB3 ASP H 140 21.578 46.237 61.485 1.00 0.00 H -ATOM 2578 N TYR H 141 18.484 44.760 61.770 1.00 0.00 N -ATOM 2579 CA TYR H 141 18.193 43.350 61.499 1.00 0.00 C -ATOM 2580 C TYR H 141 16.753 43.065 61.090 1.00 0.00 C -ATOM 2581 O TYR H 141 16.416 41.935 60.707 1.00 0.00 O -ATOM 2582 CB TYR H 141 18.556 42.506 62.725 1.00 0.00 C -ATOM 2583 CG TYR H 141 19.884 42.905 63.335 1.00 0.00 C -ATOM 2584 CD1 TYR H 141 21.084 42.523 62.746 1.00 0.00 C -ATOM 2585 CD2 TYR H 141 19.936 43.704 64.479 1.00 0.00 C -ATOM 2586 CE1 TYR H 141 22.306 42.924 63.275 1.00 0.00 C -ATOM 2587 CE2 TYR H 141 21.155 44.116 65.018 1.00 0.00 C -ATOM 2588 CZ TYR H 141 22.333 43.720 64.412 1.00 0.00 C -ATOM 2589 OH TYR H 141 23.543 44.101 64.945 1.00 0.00 O -ATOM 2590 H TYR H 141 18.128 45.268 62.600 1.00 0.00 H -ATOM 2591 HA TYR H 141 18.803 43.046 60.738 1.00 0.00 H -ATOM 2592 HB2 TYR H 141 17.849 42.629 63.409 1.00 0.00 H -ATOM 2593 HB3 TYR H 141 18.616 41.557 62.444 1.00 0.00 H -ATOM 2594 HD1 TYR H 141 21.072 41.948 61.925 1.00 0.00 H -ATOM 2595 HD2 TYR H 141 19.087 43.987 64.919 1.00 0.00 H -ATOM 2596 HE1 TYR H 141 23.160 42.642 62.838 1.00 0.00 H -ATOM 2597 HE2 TYR H 141 21.172 44.690 65.833 1.00 0.00 H -ATOM 2598 HH TYR H 141 24.124 44.460 64.216 1.00 0.00 H -ATOM 2599 N ILE H 142 15.915 44.089 61.162 1.00 0.00 N -ATOM 2600 CA ILE H 142 14.497 43.972 60.870 1.00 0.00 C -ATOM 2601 C ILE H 142 14.106 45.093 59.906 1.00 0.00 C -ATOM 2602 O ILE H 142 14.177 46.277 60.258 1.00 0.00 O -ATOM 2603 CB ILE H 142 13.687 44.096 62.173 1.00 0.00 C -ATOM 2604 CG1 ILE H 142 14.141 43.009 63.161 1.00 0.00 C -ATOM 2605 CG2 ILE H 142 12.181 44.040 61.882 1.00 0.00 C -ATOM 2606 CD1 ILE H 142 13.416 43.017 64.473 1.00 0.00 C -ATOM 2607 H ILE H 142 16.365 44.993 61.449 1.00 0.00 H -ATOM 2608 HA ILE H 142 14.378 43.118 60.372 1.00 0.00 H -ATOM 2609 HB ILE H 142 13.886 44.977 62.577 1.00 0.00 H -ATOM 2610 HG12 ILE H 142 14.017 42.118 62.718 1.00 0.00 H -ATOM 2611 HG13 ILE H 142 15.122 43.138 63.327 1.00 0.00 H -ATOM 2612 HG21 ILE H 142 11.678 44.168 62.733 1.00 0.00 H -ATOM 2613 HG22 ILE H 142 11.945 44.764 61.239 1.00 0.00 H -ATOM 2614 HG23 ILE H 142 11.957 43.153 61.488 1.00 0.00 H -ATOM 2615 HD11 ILE H 142 12.437 42.875 64.319 1.00 0.00 H -ATOM 2616 HD12 ILE H 142 13.767 42.284 65.058 1.00 0.00 H -ATOM 2617 HD13 ILE H 142 13.554 43.897 64.930 1.00 0.00 H -ATOM 2618 N HIS H 143 13.702 44.718 58.693 1.00 0.00 N -ATOM 2619 CA HIS H 143 13.374 45.688 57.651 1.00 0.00 C -ATOM 2620 C HIS H 143 12.481 45.008 56.594 1.00 0.00 C -ATOM 2621 O HIS H 143 12.758 43.885 56.176 1.00 0.00 O -ATOM 2622 CB HIS H 143 14.679 46.201 57.020 1.00 0.00 C -ATOM 2623 CG HIS H 143 14.524 47.499 56.297 1.00 0.00 C -ATOM 2624 H HIS H 143 13.642 43.689 58.555 1.00 0.00 H -ATOM 2625 HA HIS H 143 12.853 46.435 58.058 1.00 0.00 H -ATOM 2626 HB2 HIS H 143 15.364 46.319 57.746 1.00 0.00 H -ATOM 2627 HB3 HIS H 143 15.015 45.512 56.370 1.00 0.00 H -ATOM 2628 ND1 HIS H 143 14.489 48.713 56.950 1.00 0.00 N -ATOM 2629 CD2 HIS H 143 14.309 47.773 54.986 1.00 0.00 C -ATOM 2630 CE1 HIS H 143 14.251 49.676 56.079 1.00 0.00 C -ATOM 2631 NE2 HIS H 143 14.136 49.132 54.881 1.00 0.00 N -ATOM 2632 HD2 HIS H 143 14.281 47.114 54.241 1.00 0.00 H -ATOM 2633 HE1 HIS H 143 14.170 50.646 56.288 1.00 0.00 H -ATOM 2634 HE2 HIS H 143 13.953 49.631 54.031 1.00 0.00 H -ATOM 2635 N PRO H 144 11.395 45.672 56.157 1.00 0.00 N -ATOM 2636 CA PRO H 144 10.491 45.070 55.169 1.00 0.00 C -ATOM 2637 C PRO H 144 11.015 44.985 53.729 1.00 0.00 C -ATOM 2638 O PRO H 144 11.854 45.795 53.293 1.00 0.00 O -ATOM 2639 CB PRO H 144 9.249 45.951 55.269 1.00 0.00 C -ATOM 2640 CG PRO H 144 9.818 47.293 55.574 1.00 0.00 C -ATOM 2641 CD PRO H 144 10.883 46.981 56.607 1.00 0.00 C -ATOM 2642 HA PRO H 144 10.190 44.138 55.488 1.00 0.00 H -ATOM 2643 HB2 PRO H 144 8.750 45.960 54.405 1.00 0.00 H -ATOM 2644 HB3 PRO H 144 8.650 45.638 56.002 1.00 0.00 H -ATOM 2645 HG2 PRO H 144 10.224 47.701 54.764 1.00 0.00 H -ATOM 2646 HG3 PRO H 144 9.125 47.895 55.955 1.00 0.00 H -ATOM 2647 HD2 PRO H 144 11.607 47.664 56.597 1.00 0.00 H -ATOM 2648 HD3 PRO H 144 10.491 46.911 57.521 1.00 0.00 H -ATOM 2649 N VAL H 145 10.513 43.995 52.998 1.00 0.00 N -ATOM 2650 CA VAL H 145 10.873 43.794 51.597 1.00 0.00 C -ATOM 2651 C VAL H 145 9.761 44.461 50.767 1.00 0.00 C -ATOM 2652 O VAL H 145 8.659 44.664 51.273 1.00 0.00 O -ATOM 2653 CB VAL H 145 10.972 42.261 51.269 1.00 0.00 C -ATOM 2654 CG1 VAL H 145 9.593 41.626 51.254 1.00 0.00 C -ATOM 2655 CG2 VAL H 145 11.717 42.019 49.957 1.00 0.00 C -ATOM 2656 H VAL H 145 9.844 43.377 53.508 1.00 0.00 H -ATOM 2657 HA VAL H 145 11.715 44.276 51.415 1.00 0.00 H -ATOM 2658 HB VAL H 145 11.488 41.841 52.006 1.00 0.00 H -ATOM 2659 HG11 VAL H 145 9.678 40.642 51.093 1.00 0.00 H -ATOM 2660 HG12 VAL H 145 9.143 41.780 52.134 1.00 0.00 H -ATOM 2661 HG13 VAL H 145 9.043 42.035 50.525 1.00 0.00 H -ATOM 2662 HG21 VAL H 145 11.431 42.703 49.288 1.00 0.00 H -ATOM 2663 HG22 VAL H 145 12.700 42.094 50.120 1.00 0.00 H -ATOM 2664 HG23 VAL H 145 11.498 41.104 49.621 1.00 0.00 H -ATOM 2665 N CYS H 146 10.052 44.838 49.525 1.00 0.00 N -ATOM 2666 CA CYS H 146 9.041 45.463 48.678 1.00 0.00 C -ATOM 2667 C CYS H 146 8.198 44.425 47.955 1.00 0.00 C -ATOM 2668 O CYS H 146 8.694 43.357 47.592 1.00 0.00 O -ATOM 2669 CB CYS H 146 9.693 46.336 47.601 1.00 0.00 C -ATOM 2670 SG CYS H 146 10.805 47.661 48.162 1.00 0.00 S -ATOM 2671 H CYS H 146 11.022 44.656 49.224 1.00 0.00 H -ATOM 2672 HA CYS H 146 8.430 46.009 49.268 1.00 0.00 H -ATOM 2673 HB2 CYS H 146 10.216 45.728 46.986 1.00 0.00 H -ATOM 2674 HB3 CYS H 146 8.952 46.759 47.057 1.00 0.00 H -ATOM 2675 N LEU H 147 6.940 44.763 47.701 1.00 0.00 N -ATOM 2676 CA LEU H 147 6.091 43.938 46.855 1.00 0.00 C -ATOM 2677 C LEU H 147 6.197 44.523 45.448 1.00 0.00 C -ATOM 2678 O LEU H 147 6.224 45.746 45.273 1.00 0.00 O -ATOM 2679 CB LEU H 147 4.653 43.965 47.337 1.00 0.00 C -ATOM 2680 CG LEU H 147 4.418 43.294 48.683 1.00 0.00 C -ATOM 2681 CD1 LEU H 147 2.942 43.370 48.987 1.00 0.00 C -ATOM 2682 CD2 LEU H 147 4.889 41.846 48.657 1.00 0.00 C -ATOM 2683 H LEU H 147 6.624 45.644 48.147 1.00 0.00 H -ATOM 2684 HA LEU H 147 6.448 43.017 46.839 1.00 0.00 H -ATOM 2685 HB2 LEU H 147 4.374 44.914 47.425 1.00 0.00 H -ATOM 2686 HB3 LEU H 147 4.093 43.494 46.668 1.00 0.00 H -ATOM 2687 HG LEU H 147 4.930 43.777 49.380 1.00 0.00 H -ATOM 2688 HD11 LEU H 147 2.422 42.898 48.272 1.00 0.00 H -ATOM 2689 HD12 LEU H 147 2.753 42.935 49.870 1.00 0.00 H -ATOM 2690 HD13 LEU H 147 2.651 44.329 49.025 1.00 0.00 H -ATOM 2691 HD21 LEU H 147 5.867 41.817 48.449 1.00 0.00 H -ATOM 2692 HD22 LEU H 147 4.725 41.425 49.550 1.00 0.00 H -ATOM 2693 HD23 LEU H 147 4.384 41.343 47.954 1.00 0.00 H -ATOM 2694 N PRO H 148 6.283 43.655 44.428 1.00 0.00 N -ATOM 2695 CA PRO H 148 6.430 44.115 43.043 1.00 0.00 C -ATOM 2696 C PRO H 148 5.202 44.803 42.440 1.00 0.00 C -ATOM 2697 O PRO H 148 4.061 44.507 42.791 1.00 0.00 O -ATOM 2698 CB PRO H 148 6.773 42.823 42.299 1.00 0.00 C -ATOM 2699 CG PRO H 148 5.939 41.809 43.031 1.00 0.00 C -ATOM 2700 CD PRO H 148 6.146 42.186 44.488 1.00 0.00 C -ATOM 2701 HA PRO H 148 7.253 44.724 42.958 1.00 0.00 H -ATOM 2702 HB2 PRO H 148 6.504 42.880 41.346 1.00 0.00 H -ATOM 2703 HB3 PRO H 148 7.738 42.612 42.380 1.00 0.00 H -ATOM 2704 HG2 PRO H 148 4.983 41.892 42.778 1.00 0.00 H -ATOM 2705 HG3 PRO H 148 6.270 40.890 42.854 1.00 0.00 H -ATOM 2706 HD2 PRO H 148 5.360 41.928 45.042 1.00 0.00 H -ATOM 2707 HD3 PRO H 148 6.974 41.769 44.854 1.00 0.00 H -ATOM 2708 N ASP H 149 5.463 45.775 41.576 1.00 0.00 N -ATOM 2709 CA ASP H 149 4.418 46.420 40.799 1.00 0.00 C -ATOM 2710 C ASP H 149 4.433 45.720 39.441 1.00 0.00 C -ATOM 2711 O ASP H 149 5.344 44.928 39.157 1.00 0.00 O -ATOM 2712 CB ASP H 149 4.729 47.908 40.631 1.00 0.00 C -ATOM 2713 CG ASP H 149 6.132 48.150 40.118 1.00 0.00 C -ATOM 2714 OD1 ASP H 149 6.359 48.009 38.901 1.00 0.00 O -ATOM 2715 OD2 ASP H 149 7.018 48.462 40.937 1.00 0.00 O -ATOM 2716 H ASP H 149 6.471 46.032 41.504 1.00 0.00 H -ATOM 2717 HA ASP H 149 3.553 46.206 41.224 1.00 0.00 H -ATOM 2718 HB2 ASP H 149 4.080 48.285 39.981 1.00 0.00 H -ATOM 2719 HB3 ASP H 149 4.631 48.344 41.517 1.00 0.00 H -ATOM 2720 N ARG H 150 3.454 46.036 38.600 1.00 0.00 N -ATOM 2721 CA ARG H 150 3.330 45.453 37.266 1.00 0.00 C -ATOM 2722 C ARG H 150 4.632 45.414 36.450 1.00 0.00 C -ATOM 2723 O ARG H 150 4.996 44.362 35.904 1.00 0.00 O -ATOM 2724 CB ARG H 150 2.213 46.178 36.494 1.00 0.00 C -ATOM 2725 CG ARG H 150 2.193 45.988 34.982 1.00 0.00 C -ATOM 2726 CD ARG H 150 1.989 44.539 34.580 1.00 0.00 C -ATOM 2727 NE ARG H 150 0.682 44.026 34.973 1.00 0.00 N -ATOM 2728 CZ ARG H 150 -0.421 44.120 34.235 1.00 0.00 C -ATOM 2729 NH1 ARG H 150 -0.400 44.746 33.064 1.00 0.00 N -ATOM 2730 NH2 ARG H 150 -1.544 43.550 34.651 1.00 0.00 N -ATOM 2731 H ARG H 150 2.776 46.741 38.975 1.00 0.00 H -ATOM 2732 HA ARG H 150 2.987 44.494 37.360 1.00 0.00 H -ATOM 2733 HB2 ARG H 150 1.331 45.860 36.857 1.00 0.00 H -ATOM 2734 HB3 ARG H 150 2.299 47.162 36.680 1.00 0.00 H -ATOM 2735 HG2 ARG H 150 1.448 46.529 34.591 1.00 0.00 H -ATOM 2736 HG3 ARG H 150 3.064 46.298 34.599 1.00 0.00 H -ATOM 2737 HD2 ARG H 150 2.083 44.476 33.587 1.00 0.00 H -ATOM 2738 HD3 ARG H 150 2.703 43.993 35.018 1.00 0.00 H -ATOM 2739 HE ARG H 150 0.607 43.566 35.869 1.00 0.00 H -ATOM 2740 HH11 ARG H 150 0.446 45.138 32.710 1.00 0.00 H -ATOM 2741 HH12 ARG H 150 -1.246 44.825 32.527 1.00 0.00 H -ATOM 2742 HH21 ARG H 150 -1.551 43.034 35.511 1.00 0.00 H -ATOM 2743 HH22 ARG H 150 -2.380 43.632 34.112 1.00 0.00 H -ATOM 2744 N GLU H 151 5.335 46.539 36.365 1.00 0.00 N -ATOM 2745 CA GLU H 151 6.546 46.607 35.557 1.00 0.00 C -ATOM 2746 C GLU H 151 7.765 45.924 36.129 1.00 0.00 C -ATOM 2747 O GLU H 151 8.565 45.367 35.380 1.00 0.00 O -ATOM 2748 CB GLU H 151 6.866 48.047 35.155 1.00 0.00 C -ATOM 2749 CG GLU H 151 6.066 48.529 33.940 1.00 0.00 C -ATOM 2750 CD GLU H 151 6.453 47.816 32.635 1.00 0.00 C -ATOM 2751 OE1 GLU H 151 7.385 48.287 31.938 1.00 0.00 O -ATOM 2752 OE2 GLU H 151 5.815 46.792 32.296 1.00 0.00 O -ATOM 2753 H GLU H 151 4.958 47.335 36.906 1.00 0.00 H -ATOM 2754 HA GLU H 151 6.345 46.217 34.624 1.00 0.00 H -ATOM 2755 HB2 GLU H 151 6.634 48.630 35.908 1.00 0.00 H -ATOM 2756 HB3 GLU H 151 7.815 48.092 34.917 1.00 0.00 H -ATOM 2757 HG2 GLU H 151 5.116 48.343 34.103 1.00 0.00 H -ATOM 2758 HG3 GLU H 151 6.244 49.486 33.812 1.00 0.00 H -ATOM 2759 N THR H 152 7.912 45.938 37.448 1.00 0.00 N -ATOM 2760 CA THR H 152 9.027 45.223 38.068 1.00 0.00 C -ATOM 2761 C THR H 152 8.840 43.720 37.795 1.00 0.00 C -ATOM 2762 O THR H 152 9.773 43.032 37.385 1.00 0.00 O -ATOM 2763 CB THR H 152 9.095 45.481 39.600 1.00 0.00 C -ATOM 2764 OG1 THR H 152 9.020 46.891 39.857 1.00 0.00 O -ATOM 2765 CG2 THR H 152 10.403 44.952 40.166 1.00 0.00 C -ATOM 2766 H THR H 152 7.207 46.470 37.971 1.00 0.00 H -ATOM 2767 HA THR H 152 9.874 45.513 37.637 1.00 0.00 H -ATOM 2768 HB THR H 152 8.293 45.032 40.039 1.00 0.00 H -ATOM 2769 HG21 THR H 152 10.470 43.965 40.003 1.00 0.00 H -ATOM 2770 HG22 THR H 152 11.177 45.411 39.723 1.00 0.00 H -ATOM 2771 HG23 THR H 152 10.442 45.125 41.153 1.00 0.00 H -ATOM 2772 HG1 THR H 152 8.124 47.249 39.576 1.00 0.00 H -ATOM 2773 N ALA H 153 7.619 43.229 37.978 1.00 0.00 N -ATOM 2774 CA ALA H 153 7.310 41.828 37.715 1.00 0.00 C -ATOM 2775 C ALA H 153 7.609 41.479 36.263 1.00 0.00 C -ATOM 2776 O ALA H 153 8.224 40.451 35.982 1.00 0.00 O -ATOM 2777 CB ALA H 153 5.842 41.533 38.041 1.00 0.00 C -ATOM 2778 H ALA H 153 6.918 43.916 38.318 1.00 0.00 H -ATOM 2779 HA ALA H 153 7.883 41.252 38.308 1.00 0.00 H -ATOM 2780 HB1 ALA H 153 5.784 40.680 38.556 1.00 0.00 H -ATOM 2781 HB2 ALA H 153 5.469 42.281 38.586 1.00 0.00 H -ATOM 2782 HB3 ALA H 153 5.327 41.448 37.191 1.00 0.00 H -ATOM 2783 N ALA H 154 7.201 42.363 35.353 1.00 0.00 N -ATOM 2784 CA ALA H 154 7.403 42.171 33.916 1.00 0.00 C -ATOM 2785 C ALA H 154 8.879 42.095 33.518 1.00 0.00 C -ATOM 2786 O ALA H 154 9.283 41.184 32.788 1.00 0.00 O -ATOM 2787 CB ALA H 154 6.700 43.277 33.143 1.00 0.00 C -ATOM 2788 H ALA H 154 6.726 43.203 35.752 1.00 0.00 H -ATOM 2789 HA ALA H 154 6.953 41.304 33.639 1.00 0.00 H -ATOM 2790 HB1 ALA H 154 6.963 44.166 33.518 1.00 0.00 H -ATOM 2791 HB2 ALA H 154 6.964 43.232 32.180 1.00 0.00 H -ATOM 2792 HB3 ALA H 154 5.710 43.163 33.222 1.00 0.00 H -ATOM 2793 N SER H 155 9.678 43.033 34.020 1.00 0.00 N -ATOM 2794 CA SER H 155 11.113 43.089 33.748 1.00 0.00 C -ATOM 2795 C SER H 155 11.933 41.952 34.359 1.00 0.00 C -ATOM 2796 O SER H 155 12.892 41.476 33.750 1.00 0.00 O -ATOM 2797 CB SER H 155 11.691 44.412 34.266 1.00 0.00 C -ATOM 2798 OG SER H 155 11.029 45.531 33.705 1.00 0.00 O -ATOM 2799 H SER H 155 9.189 43.731 34.630 1.00 0.00 H -ATOM 2800 HA SER H 155 11.240 43.050 32.734 1.00 0.00 H -ATOM 2801 HB2 SER H 155 11.590 44.437 35.259 1.00 0.00 H -ATOM 2802 HB3 SER H 155 12.659 44.452 34.025 1.00 0.00 H -ATOM 2803 HG SER H 155 10.153 45.667 34.167 1.00 0.00 H -ATOM 2804 N LEU H 156 11.586 41.539 35.574 1.00 0.00 N -ATOM 2805 CA LEU H 156 12.413 40.582 36.303 1.00 0.00 C -ATOM 2806 C LEU H 156 12.020 39.110 36.241 1.00 0.00 C -ATOM 2807 O LEU H 156 12.886 38.239 36.317 1.00 0.00 O -ATOM 2808 CB LEU H 156 12.568 41.026 37.765 1.00 0.00 C -ATOM 2809 CG LEU H 156 13.795 41.866 38.169 1.00 0.00 C -ATOM 2810 CD1 LEU H 156 14.564 42.410 36.975 1.00 0.00 C -ATOM 2811 CD2 LEU H 156 13.342 42.982 39.089 1.00 0.00 C -ATOM 2812 H LEU H 156 10.710 41.941 35.944 1.00 0.00 H -ATOM 2813 HA LEU H 156 13.382 40.666 35.949 1.00 0.00 H -ATOM 2814 HB2 LEU H 156 11.752 41.566 38.008 1.00 0.00 H -ATOM 2815 HB3 LEU H 156 12.580 40.197 38.336 1.00 0.00 H -ATOM 2816 HG LEU H 156 14.407 41.289 38.727 1.00 0.00 H -ATOM 2817 HD11 LEU H 156 13.964 42.995 36.428 1.00 0.00 H -ATOM 2818 HD12 LEU H 156 15.346 42.945 37.296 1.00 0.00 H -ATOM 2819 HD13 LEU H 156 14.890 41.650 36.412 1.00 0.00 H -ATOM 2820 HD21 LEU H 156 12.915 42.593 39.907 1.00 0.00 H -ATOM 2821 HD22 LEU H 156 14.131 43.537 39.360 1.00 0.00 H -ATOM 2822 HD23 LEU H 156 12.677 43.562 38.614 1.00 0.00 H -ATOM 2823 N LEU H 157 10.730 38.817 36.144 1.00 0.00 N -ATOM 2824 CA LEU H 157 10.295 37.423 36.098 1.00 0.00 C -ATOM 2825 C LEU H 157 10.528 36.807 34.730 1.00 0.00 C -ATOM 2826 O LEU H 157 9.583 36.591 33.963 1.00 0.00 O -ATOM 2827 CB LEU H 157 8.825 37.291 36.484 1.00 0.00 C -ATOM 2828 CG LEU H 157 8.535 36.938 37.936 1.00 0.00 C -ATOM 2829 CD1 LEU H 157 7.131 36.411 38.009 1.00 0.00 C -ATOM 2830 CD2 LEU H 157 9.486 35.872 38.435 1.00 0.00 C -ATOM 2831 H LEU H 157 10.091 39.621 36.106 1.00 0.00 H -ATOM 2832 HA LEU H 157 10.826 36.901 36.780 1.00 0.00 H -ATOM 2833 HB2 LEU H 157 8.380 38.165 36.294 1.00 0.00 H -ATOM 2834 HB3 LEU H 157 8.423 36.576 35.916 1.00 0.00 H -ATOM 2835 HG LEU H 157 8.620 37.755 38.490 1.00 0.00 H -ATOM 2836 HD11 LEU H 157 7.039 35.595 37.432 1.00 0.00 H -ATOM 2837 HD12 LEU H 157 6.903 36.167 38.956 1.00 0.00 H -ATOM 2838 HD13 LEU H 157 6.484 37.109 37.689 1.00 0.00 H -ATOM 2839 HD21 LEU H 157 10.430 36.202 38.370 1.00 0.00 H -ATOM 2840 HD22 LEU H 157 9.279 35.654 39.391 1.00 0.00 H -ATOM 2841 HD23 LEU H 157 9.388 35.044 37.880 1.00 0.00 H -ATOM 2842 N GLN H 158 11.787 36.515 34.432 1.00 0.00 N -ATOM 2843 CA GLN H 158 12.152 35.953 33.149 1.00 0.00 C -ATOM 2844 C GLN H 158 13.068 34.761 33.331 1.00 0.00 C -ATOM 2845 O GLN H 158 13.946 34.773 34.197 1.00 0.00 O -ATOM 2846 CB GLN H 158 12.840 37.012 32.290 1.00 0.00 C -ATOM 2847 CG GLN H 158 11.937 38.167 31.915 1.00 0.00 C -ATOM 2848 CD GLN H 158 12.550 39.061 30.858 1.00 0.00 C -ATOM 2849 H GLN H 158 12.472 36.722 35.187 1.00 0.00 H -ATOM 2850 HA GLN H 158 11.311 35.631 32.697 1.00 0.00 H -ATOM 2851 HB2 GLN H 158 13.623 37.377 32.796 1.00 0.00 H -ATOM 2852 HB3 GLN H 158 13.164 36.580 31.446 1.00 0.00 H -ATOM 2853 HG2 GLN H 158 11.075 37.802 31.562 1.00 0.00 H -ATOM 2854 HG3 GLN H 158 11.758 38.716 32.732 1.00 0.00 H -ATOM 2855 OE1 GLN H 158 12.834 38.618 29.738 1.00 0.00 O -ATOM 2856 NE2 GLN H 158 12.758 40.323 31.201 1.00 0.00 N -ATOM 2857 HE21 GLN H 158 13.180 40.982 30.548 1.00 0.00 H -ATOM 2858 HE22 GLN H 158 12.488 40.632 32.135 1.00 0.00 H -ATOM 2859 N ALA H 159 12.857 33.729 32.517 1.00 0.00 N -ATOM 2860 CA ALA H 159 13.676 32.523 32.564 1.00 0.00 C -ATOM 2861 C ALA H 159 15.148 32.877 32.481 1.00 0.00 C -ATOM 2862 O ALA H 159 15.556 33.668 31.630 1.00 0.00 O -ATOM 2863 CB ALA H 159 13.304 31.589 31.427 1.00 0.00 C -ATOM 2864 H ALA H 159 12.066 33.857 31.852 1.00 0.00 H -ATOM 2865 HA ALA H 159 13.505 32.050 33.436 1.00 0.00 H -ATOM 2866 HB1 ALA H 159 13.977 31.670 30.691 1.00 0.00 H -ATOM 2867 HB2 ALA H 159 13.289 30.645 31.758 1.00 0.00 H -ATOM 2868 HB3 ALA H 159 12.399 31.831 31.075 1.00 0.00 H -ATOM 2869 N GLY H 160 15.940 32.295 33.376 1.00 0.00 N -ATOM 2870 CA GLY H 160 17.363 32.578 33.402 1.00 0.00 C -ATOM 2871 C GLY H 160 17.760 33.601 34.455 1.00 0.00 C -ATOM 2872 O GLY H 160 18.906 33.599 34.928 1.00 0.00 O -ATOM 2873 H GLY H 160 15.466 31.647 34.027 1.00 0.00 H -ATOM 2874 HA2 GLY H 160 17.876 31.714 33.570 1.00 0.00 H -ATOM 2875 HA3 GLY H 160 17.657 32.914 32.486 1.00 0.00 H -ATOM 2876 N TYR H 161 16.841 34.494 34.816 1.00 0.00 N -ATOM 2877 CA TYR H 161 17.127 35.496 35.842 1.00 0.00 C -ATOM 2878 C TYR H 161 17.122 34.793 37.178 1.00 0.00 C -ATOM 2879 O TYR H 161 16.269 33.943 37.425 1.00 0.00 O -ATOM 2880 CB TYR H 161 16.078 36.613 35.838 1.00 0.00 C -ATOM 2881 CG TYR H 161 16.189 37.563 34.666 1.00 0.00 C -ATOM 2882 CD1 TYR H 161 16.861 37.189 33.497 1.00 0.00 C -ATOM 2883 CD2 TYR H 161 15.616 38.832 34.719 1.00 0.00 C -ATOM 2884 CE1 TYR H 161 16.958 38.051 32.413 1.00 0.00 C -ATOM 2885 CE2 TYR H 161 15.707 39.705 33.640 1.00 0.00 C -ATOM 2886 CZ TYR H 161 16.382 39.306 32.490 1.00 0.00 C -ATOM 2887 OH TYR H 161 16.489 40.163 31.416 1.00 0.00 O -ATOM 2888 H TYR H 161 15.937 34.419 34.323 1.00 0.00 H -ATOM 2889 HA TYR H 161 18.038 35.860 35.677 1.00 0.00 H -ATOM 2890 HB2 TYR H 161 15.174 36.191 35.814 1.00 0.00 H -ATOM 2891 HB3 TYR H 161 16.183 37.141 36.678 1.00 0.00 H -ATOM 2892 HD1 TYR H 161 17.281 36.281 33.443 1.00 0.00 H -ATOM 2893 HD2 TYR H 161 15.132 39.119 35.542 1.00 0.00 H -ATOM 2894 HE1 TYR H 161 17.439 37.765 31.584 1.00 0.00 H -ATOM 2895 HE2 TYR H 161 15.293 40.611 33.688 1.00 0.00 H -ATOM 2896 HH TYR H 161 15.917 40.964 31.579 1.00 0.00 H -ATOM 2897 N LYS H 162 18.081 35.134 38.030 1.00 0.00 N -ATOM 2898 CA LYS H 162 18.201 34.476 39.318 1.00 0.00 C -ATOM 2899 C LYS H 162 17.551 35.244 40.449 1.00 0.00 C -ATOM 2900 O LYS H 162 17.592 36.472 40.479 1.00 0.00 O -ATOM 2901 CB LYS H 162 19.662 34.211 39.644 1.00 0.00 C -ATOM 2902 CG LYS H 162 20.304 33.209 38.720 1.00 0.00 C -ATOM 2903 CD LYS H 162 21.778 33.119 39.000 1.00 0.00 C -ATOM 2904 CE LYS H 162 22.440 32.121 38.088 1.00 0.00 C -ATOM 2905 NZ LYS H 162 23.880 32.052 38.435 1.00 0.00 N -ATOM 2906 H LYS H 162 18.713 35.885 37.703 1.00 0.00 H -ATOM 2907 HA LYS H 162 17.765 33.556 39.256 1.00 0.00 H -ATOM 2908 HB2 LYS H 162 20.159 35.072 39.574 1.00 0.00 H -ATOM 2909 HB3 LYS H 162 19.716 33.864 40.578 1.00 0.00 H -ATOM 2910 HG2 LYS H 162 19.887 32.314 38.865 1.00 0.00 H -ATOM 2911 HG3 LYS H 162 20.166 33.497 37.775 1.00 0.00 H -ATOM 2912 HD2 LYS H 162 22.193 34.012 38.852 1.00 0.00 H -ATOM 2913 HD3 LYS H 162 21.915 32.830 39.943 1.00 0.00 H -ATOM 2914 HE2 LYS H 162 22.027 31.229 38.219 1.00 0.00 H -ATOM 2915 HE3 LYS H 162 22.343 32.418 37.146 1.00 0.00 H -ATOM 2916 HZ1 LYS H 162 24.294 32.956 38.325 1.00 0.00 H -ATOM 2917 HZ2 LYS H 162 23.981 31.753 39.384 1.00 0.00 H -ATOM 2918 HZ3 LYS H 162 24.339 31.400 37.830 1.00 0.00 H -ATOM 2919 N GLY H 163 16.912 34.497 41.344 1.00 0.00 N -ATOM 2920 CA GLY H 163 16.316 35.060 42.536 1.00 0.00 C -ATOM 2921 C GLY H 163 17.019 34.407 43.711 1.00 0.00 C -ATOM 2922 O GLY H 163 17.873 33.541 43.517 1.00 0.00 O -ATOM 2923 H GLY H 163 16.881 33.479 41.110 1.00 0.00 H -ATOM 2924 HA2 GLY H 163 16.465 36.038 42.562 1.00 0.00 H -ATOM 2925 HA3 GLY H 163 15.350 34.847 42.567 1.00 0.00 H -ATOM 2926 N ARG H 164 16.644 34.788 44.925 1.00 0.00 N -ATOM 2927 CA ARG H 164 17.322 34.295 46.116 1.00 0.00 C -ATOM 2928 C ARG H 164 16.306 33.731 47.089 1.00 0.00 C -ATOM 2929 O ARG H 164 15.265 34.348 47.329 1.00 0.00 O -ATOM 2930 CB ARG H 164 18.102 35.431 46.781 1.00 0.00 C -ATOM 2931 CG ARG H 164 18.679 35.080 48.135 1.00 0.00 C -ATOM 2932 CD ARG H 164 19.462 36.229 48.731 1.00 0.00 C -ATOM 2933 NE ARG H 164 20.739 36.427 48.059 1.00 0.00 N -ATOM 2934 CZ ARG H 164 21.527 37.483 48.256 1.00 0.00 C -ATOM 2935 NH1 ARG H 164 21.168 38.430 49.116 1.00 0.00 N -ATOM 2936 NH2 ARG H 164 22.676 37.590 47.601 1.00 0.00 N -ATOM 2937 H ARG H 164 15.847 35.450 44.951 1.00 0.00 H -ATOM 2938 HA ARG H 164 17.956 33.564 45.849 1.00 0.00 H -ATOM 2939 HB2 ARG H 164 18.854 35.685 46.177 1.00 0.00 H -ATOM 2940 HB3 ARG H 164 17.484 36.205 46.896 1.00 0.00 H -ATOM 2941 HG2 ARG H 164 17.937 34.847 48.764 1.00 0.00 H -ATOM 2942 HG3 ARG H 164 19.295 34.298 48.043 1.00 0.00 H -ATOM 2943 HD2 ARG H 164 18.913 37.058 48.646 1.00 0.00 H -ATOM 2944 HD3 ARG H 164 19.625 36.028 49.695 1.00 0.00 H -ATOM 2945 HE ARG H 164 21.046 35.727 47.407 1.00 0.00 H -ATOM 2946 HH11 ARG H 164 20.324 38.359 49.638 1.00 0.00 H -ATOM 2947 HH12 ARG H 164 21.762 39.234 49.244 1.00 0.00 H -ATOM 2948 HH21 ARG H 164 22.954 36.859 46.971 1.00 0.00 H -ATOM 2949 HH22 ARG H 164 23.259 38.387 47.732 1.00 0.00 H -ATOM 2950 N VAL H 165 16.596 32.545 47.619 1.00 0.00 N -ATOM 2951 CA VAL H 165 15.723 31.882 48.592 1.00 0.00 C -ATOM 2952 C VAL H 165 16.490 31.723 49.902 1.00 0.00 C -ATOM 2953 O VAL H 165 17.679 31.400 49.893 1.00 0.00 O -ATOM 2954 CB VAL H 165 15.276 30.479 48.095 1.00 0.00 C -ATOM 2955 CG1 VAL H 165 14.257 29.889 49.041 1.00 0.00 C -ATOM 2956 CG2 VAL H 165 14.679 30.580 46.705 1.00 0.00 C -ATOM 2957 H VAL H 165 17.492 32.129 47.285 1.00 0.00 H -ATOM 2958 HA VAL H 165 14.940 32.474 48.761 1.00 0.00 H -ATOM 2959 HB VAL H 165 16.078 29.892 48.114 1.00 0.00 H -ATOM 2960 HG11 VAL H 165 13.343 30.230 48.812 1.00 0.00 H -ATOM 2961 HG12 VAL H 165 14.263 28.890 48.967 1.00 0.00 H -ATOM 2962 HG13 VAL H 165 14.477 30.149 49.983 1.00 0.00 H -ATOM 2963 HG21 VAL H 165 15.403 30.473 46.023 1.00 0.00 H -ATOM 2964 HG22 VAL H 165 13.996 29.859 46.583 1.00 0.00 H -ATOM 2965 HG23 VAL H 165 14.244 31.475 46.594 1.00 0.00 H -ATOM 2966 N THR H 166 15.811 31.961 51.018 1.00 0.00 N -ATOM 2967 CA THR H 166 16.437 31.881 52.334 1.00 0.00 C -ATOM 2968 C THR H 166 15.553 31.091 53.292 1.00 0.00 C -ATOM 2969 O THR H 166 14.323 31.087 53.152 1.00 0.00 O -ATOM 2970 CB THR H 166 16.672 33.290 52.930 1.00 0.00 C -ATOM 2971 OG1 THR H 166 15.487 34.077 52.762 1.00 0.00 O -ATOM 2972 CG2 THR H 166 17.835 33.981 52.251 1.00 0.00 C -ATOM 2973 H THR H 166 14.810 32.206 50.876 1.00 0.00 H -ATOM 2974 HA THR H 166 17.314 31.400 52.243 1.00 0.00 H -ATOM 2975 HB THR H 166 16.855 33.195 53.927 1.00 0.00 H -ATOM 2976 HG21 THR H 166 18.569 33.321 52.069 1.00 0.00 H -ATOM 2977 HG22 THR H 166 17.536 34.383 51.381 1.00 0.00 H -ATOM 2978 HG23 THR H 166 18.193 34.710 52.840 1.00 0.00 H -ATOM 2979 HG1 THR H 166 15.641 35.016 53.088 1.00 0.00 H -ATOM 2980 N GLY H 167 16.167 30.438 54.275 1.00 0.00 N -ATOM 2981 CA GLY H 167 15.382 29.686 55.238 1.00 0.00 C -ATOM 2982 C GLY H 167 16.213 28.832 56.171 1.00 0.00 C -ATOM 2983 O GLY H 167 17.417 28.690 55.985 1.00 0.00 O -ATOM 2984 H GLY H 167 17.190 30.512 54.288 1.00 0.00 H -ATOM 2985 HA2 GLY H 167 14.819 30.334 55.790 1.00 0.00 H -ATOM 2986 HA3 GLY H 167 14.721 29.090 54.738 1.00 0.00 H -ATOM 2987 N TRP H 168 15.557 28.293 57.191 1.00 0.00 N -ATOM 2988 CA TRP H 168 16.198 27.451 58.199 1.00 0.00 C -ATOM 2989 C TRP H 168 15.789 25.991 58.008 1.00 0.00 C -ATOM 2990 O TRP H 168 15.892 25.182 58.936 1.00 0.00 O -ATOM 2991 CB TRP H 168 15.779 27.898 59.607 1.00 0.00 C -ATOM 2992 CG TRP H 168 16.298 29.255 60.013 1.00 0.00 C -ATOM 2993 CD1 TRP H 168 17.548 29.550 60.486 1.00 0.00 C -ATOM 2994 CD2 TRP H 168 15.566 30.490 60.016 1.00 0.00 C -ATOM 2995 NE1 TRP H 168 17.636 30.890 60.788 1.00 0.00 N -ATOM 2996 CE2 TRP H 168 16.435 31.490 60.510 1.00 0.00 C -ATOM 2997 CE3 TRP H 168 14.260 30.848 59.650 1.00 0.00 C -ATOM 2998 CZ2 TRP H 168 16.037 32.827 60.648 1.00 0.00 C -ATOM 2999 CZ3 TRP H 168 13.867 32.178 59.788 1.00 0.00 C -ATOM 3000 CH2 TRP H 168 14.754 33.149 60.284 1.00 0.00 C -ATOM 3001 H TRP H 168 14.534 28.523 57.214 1.00 0.00 H -ATOM 3002 HA TRP H 168 17.190 27.507 58.060 1.00 0.00 H -ATOM 3003 HB2 TRP H 168 14.786 27.940 59.649 1.00 0.00 H -ATOM 3004 HB3 TRP H 168 16.126 27.242 60.270 1.00 0.00 H -ATOM 3005 HD1 TRP H 168 18.289 28.891 60.597 1.00 0.00 H -ATOM 3006 HE1 TRP H 168 18.444 31.352 61.151 1.00 0.00 H -ATOM 3007 HE3 TRP H 168 13.622 30.172 59.297 1.00 0.00 H -ATOM 3008 HZ2 TRP H 168 16.681 33.510 61.003 1.00 0.00 H -ATOM 3009 HZ3 TRP H 168 12.943 32.438 59.531 1.00 0.00 H -ATOM 3010 HH2 TRP H 168 14.433 34.092 60.369 1.00 0.00 H -ATOM 3011 N GLY H 169 15.304 25.668 56.813 1.00 0.00 N -ATOM 3012 CA GLY H 169 14.839 24.324 56.524 1.00 0.00 C -ATOM 3013 C GLY H 169 15.966 23.318 56.452 1.00 0.00 C -ATOM 3014 O GLY H 169 17.141 23.675 56.574 1.00 0.00 O -ATOM 3015 H GLY H 169 15.289 26.444 56.125 1.00 0.00 H -ATOM 3016 HA2 GLY H 169 14.178 24.036 57.240 1.00 0.00 H -ATOM 3017 HA3 GLY H 169 14.334 24.326 55.642 1.00 0.00 H -ATOM 3018 N ASN H 170 15.609 22.059 56.239 1.00 0.00 N -ATOM 3019 CA ASN H 170 16.590 20.984 56.185 1.00 0.00 C -ATOM 3020 C ASN H 170 17.617 21.180 55.080 1.00 0.00 C -ATOM 3021 O ASN H 170 17.325 21.760 54.028 1.00 0.00 O -ATOM 3022 CB ASN H 170 15.898 19.627 56.014 1.00 0.00 C -ATOM 3023 CG ASN H 170 14.905 19.325 57.126 1.00 0.00 C -ATOM 3024 H ASN H 170 14.588 21.909 56.116 1.00 0.00 H -ATOM 3025 HA ASN H 170 17.095 20.997 57.064 1.00 0.00 H -ATOM 3026 HB2 ASN H 170 15.410 19.630 55.146 1.00 0.00 H -ATOM 3027 HB3 ASN H 170 16.597 18.916 56.011 1.00 0.00 H -ATOM 3028 OD1 ASN H 170 13.977 18.541 56.937 1.00 0.00 O -ATOM 3029 ND2 ASN H 170 15.081 19.957 58.281 1.00 0.00 N -ATOM 3030 HD21 ASN H 170 15.844 20.603 58.376 1.00 0.00 H -ATOM 3031 HD22 ASN H 170 14.464 19.794 59.045 1.00 0.00 H -ATOM 3032 N LEU H 171 18.819 20.670 55.327 1.00 0.00 N -ATOM 3033 CA LEU H 171 19.933 20.774 54.396 1.00 0.00 C -ATOM 3034 C LEU H 171 19.954 19.645 53.360 1.00 0.00 C -ATOM 3035 O LEU H 171 20.698 19.712 52.377 1.00 0.00 O -ATOM 3036 CB LEU H 171 21.253 20.769 55.172 1.00 0.00 C -ATOM 3037 CG LEU H 171 21.474 21.894 56.189 1.00 0.00 C -ATOM 3038 CD1 LEU H 171 22.721 21.597 57.007 1.00 0.00 C -ATOM 3039 CD2 LEU H 171 21.593 23.249 55.480 1.00 0.00 C -ATOM 3040 H LEU H 171 18.895 20.185 56.254 1.00 0.00 H -ATOM 3041 HA LEU H 171 19.858 21.654 53.898 1.00 0.00 H -ATOM 3042 HB2 LEU H 171 21.310 19.903 55.672 1.00 0.00 H -ATOM 3043 HB3 LEU H 171 21.998 20.820 54.508 1.00 0.00 H -ATOM 3044 HG LEU H 171 20.685 21.945 56.792 1.00 0.00 H -ATOM 3045 HD11 LEU H 171 23.514 21.536 56.399 1.00 0.00 H -ATOM 3046 HD12 LEU H 171 22.868 22.330 57.672 1.00 0.00 H -ATOM 3047 HD13 LEU H 171 22.606 20.729 57.490 1.00 0.00 H -ATOM 3048 HD21 LEU H 171 20.752 23.430 54.973 1.00 0.00 H -ATOM 3049 HD22 LEU H 171 21.736 23.965 56.161 1.00 0.00 H -ATOM 3050 HD23 LEU H 171 22.368 23.223 54.850 1.00 0.00 H -ATOM 3051 N LYS H 172 19.178 18.596 53.612 1.00 0.00 N -ATOM 3052 CA LYS H 172 19.123 17.418 52.746 1.00 0.00 C -ATOM 3053 C LYS H 172 17.723 16.843 52.856 1.00 0.00 C -ATOM 3054 O LYS H 172 17.026 17.083 53.846 1.00 0.00 O -ATOM 3055 CB LYS H 172 20.129 16.354 53.203 1.00 0.00 C -ATOM 3056 CG LYS H 172 21.593 16.691 52.959 1.00 0.00 C -ATOM 3057 CD LYS H 172 22.511 15.642 53.578 1.00 0.00 C -ATOM 3058 CE LYS H 172 23.983 15.953 53.294 1.00 0.00 C -ATOM 3059 NZ LYS H 172 24.906 15.028 54.017 1.00 0.00 N -ATOM 3060 H LYS H 172 18.607 18.683 54.486 1.00 0.00 H -ATOM 3061 HA LYS H 172 19.287 17.699 51.808 1.00 0.00 H -ATOM 3062 HB2 LYS H 172 20.000 16.208 54.187 1.00 0.00 H -ATOM 3063 HB3 LYS H 172 19.918 15.500 52.719 1.00 0.00 H -ATOM 3064 HG2 LYS H 172 21.761 16.725 51.975 1.00 0.00 H -ATOM 3065 HG3 LYS H 172 21.797 17.579 53.367 1.00 0.00 H -ATOM 3066 HD2 LYS H 172 22.376 15.635 54.561 1.00 0.00 H -ATOM 3067 HD3 LYS H 172 22.297 14.755 53.188 1.00 0.00 H -ATOM 3068 HE2 LYS H 172 24.144 15.874 52.306 1.00 0.00 H -ATOM 3069 HE3 LYS H 172 24.173 16.897 53.578 1.00 0.00 H -ATOM 3070 HZ1 LYS H 172 25.032 14.199 53.475 1.00 0.00 H -ATOM 3071 HZ2 LYS H 172 25.786 15.480 54.151 1.00 0.00 H -ATOM 3072 HZ3 LYS H 172 24.509 14.794 54.903 1.00 0.00 H -ATOM 3073 N GLU H 173 17.317 16.072 51.856 1.00 0.00 N -ATOM 3074 CA GLU H 173 15.981 15.489 51.851 1.00 0.00 C -ATOM 3075 C GLU H 173 15.750 14.468 52.976 1.00 0.00 C -ATOM 3076 O GLU H 173 16.645 13.688 53.330 1.00 0.00 O -ATOM 3077 CB GLU H 173 15.698 14.858 50.490 1.00 0.00 C -ATOM 3078 CG GLU H 173 14.223 14.642 50.229 1.00 0.00 C -ATOM 3079 CD GLU H 173 13.941 14.028 48.877 1.00 0.00 C -ATOM 3080 OE1 GLU H 173 14.736 14.225 47.925 1.00 0.00 O -ATOM 3081 OE2 GLU H 173 12.901 13.349 48.775 1.00 0.00 O -ATOM 3082 H GLU H 173 18.011 15.925 51.103 1.00 0.00 H -ATOM 3083 HA GLU H 173 15.286 16.228 51.930 1.00 0.00 H -ATOM 3084 HB2 GLU H 173 16.039 15.468 49.801 1.00 0.00 H -ATOM 3085 HB3 GLU H 173 16.139 13.982 50.469 1.00 0.00 H -ATOM 3086 HG2 GLU H 173 13.874 14.026 50.915 1.00 0.00 H -ATOM 3087 HG3 GLU H 173 13.770 15.517 50.259 1.00 0.00 H -ATOM 3088 N GLY H 177 21.768 17.736 59.473 1.00 0.00 N -ATOM 3089 CA GLY H 177 20.432 17.693 58.907 1.00 0.00 C -ATOM 3090 C GLY H 177 19.753 19.051 58.902 1.00 0.00 C -ATOM 3091 O GLY H 177 19.059 19.404 57.949 1.00 0.00 O -ATOM 3092 H GLY H 177 22.194 18.588 59.825 1.00 0.00 H -ATOM 3093 HA2 GLY H 177 20.480 17.341 57.955 1.00 0.00 H -ATOM 3094 HA3 GLY H 177 19.863 17.038 59.435 1.00 0.00 H -ATOM 3095 N GLN H 178 19.957 19.814 59.970 1.00 0.00 N -ATOM 3096 CA GLN H 178 19.369 21.139 60.112 1.00 0.00 C -ATOM 3097 C GLN H 178 20.504 22.142 60.305 1.00 0.00 C -ATOM 3098 O GLN H 178 21.516 21.819 60.937 1.00 0.00 O -ATOM 3099 CB GLN H 178 18.424 21.159 61.308 1.00 0.00 C -ATOM 3100 CG GLN H 178 17.300 20.139 61.202 1.00 0.00 C -ATOM 3101 CD GLN H 178 16.515 19.995 62.490 1.00 0.00 C -ATOM 3102 H GLN H 178 20.573 19.383 60.696 1.00 0.00 H -ATOM 3103 HA GLN H 178 18.903 21.367 59.262 1.00 0.00 H -ATOM 3104 HB2 GLN H 178 18.946 20.960 62.136 1.00 0.00 H -ATOM 3105 HB3 GLN H 178 18.012 22.067 61.381 1.00 0.00 H -ATOM 3106 HG2 GLN H 178 16.674 20.427 60.477 1.00 0.00 H -ATOM 3107 HG3 GLN H 178 17.695 19.251 60.967 1.00 0.00 H -ATOM 3108 OE1 GLN H 178 17.011 19.436 63.474 1.00 0.00 O -ATOM 3109 NE2 GLN H 178 15.295 20.517 62.502 1.00 0.00 N -ATOM 3110 HE21 GLN H 178 14.703 20.447 63.326 1.00 0.00 H -ATOM 3111 HE22 GLN H 178 14.956 20.994 61.667 1.00 0.00 H -ATOM 3112 N PRO H 179 20.369 23.358 59.740 1.00 0.00 N -ATOM 3113 CA PRO H 179 21.415 24.380 59.852 1.00 0.00 C -ATOM 3114 C PRO H 179 21.412 25.069 61.215 1.00 0.00 C -ATOM 3115 O PRO H 179 20.409 25.058 61.924 1.00 0.00 O -ATOM 3116 CB PRO H 179 21.051 25.349 58.726 1.00 0.00 C -ATOM 3117 CG PRO H 179 19.562 25.334 58.760 1.00 0.00 C -ATOM 3118 CD PRO H 179 19.228 23.859 58.945 1.00 0.00 C -ATOM 3119 HA PRO H 179 22.325 23.981 59.657 1.00 0.00 H -ATOM 3120 HB2 PRO H 179 21.406 26.259 58.916 1.00 0.00 H -ATOM 3121 HB3 PRO H 179 21.395 25.020 57.853 1.00 0.00 H -ATOM 3122 HG2 PRO H 179 19.215 25.867 59.526 1.00 0.00 H -ATOM 3123 HG3 PRO H 179 19.181 25.672 57.905 1.00 0.00 H -ATOM 3124 HD2 PRO H 179 18.374 23.745 59.444 1.00 0.00 H -ATOM 3125 HD3 PRO H 179 19.177 23.390 58.067 1.00 0.00 H -ATOM 3126 N SER H 180 22.532 25.657 61.598 1.00 0.00 N -ATOM 3127 CA SER H 180 22.566 26.372 62.864 1.00 0.00 C -ATOM 3128 C SER H 180 22.205 27.828 62.616 1.00 0.00 C -ATOM 3129 O SER H 180 21.705 28.527 63.503 1.00 0.00 O -ATOM 3130 CB SER H 180 23.948 26.255 63.516 1.00 0.00 C -ATOM 3131 OG SER H 180 24.972 26.745 62.669 1.00 0.00 O -ATOM 3132 H SER H 180 23.329 25.569 60.960 1.00 0.00 H -ATOM 3133 HA SER H 180 21.871 25.979 63.465 1.00 0.00 H -ATOM 3134 HB2 SER H 180 23.947 26.782 64.364 1.00 0.00 H -ATOM 3135 HB3 SER H 180 24.125 25.293 63.717 1.00 0.00 H -ATOM 3136 HG SER H 180 25.026 27.739 62.752 1.00 0.00 H -ATOM 3137 N VAL H 181 22.404 28.254 61.377 1.00 0.00 N -ATOM 3138 CA VAL H 181 22.215 29.636 60.974 1.00 0.00 C -ATOM 3139 C VAL H 181 21.384 29.693 59.676 1.00 0.00 C -ATOM 3140 O VAL H 181 21.295 28.699 58.951 1.00 0.00 O -ATOM 3141 CB VAL H 181 23.625 30.273 60.819 1.00 0.00 C -ATOM 3142 CG1 VAL H 181 23.707 31.217 59.650 1.00 0.00 C -ATOM 3143 CG2 VAL H 181 24.010 30.963 62.108 1.00 0.00 C -ATOM 3144 H VAL H 181 22.711 27.503 60.710 1.00 0.00 H -ATOM 3145 HA VAL H 181 21.693 30.110 61.685 1.00 0.00 H -ATOM 3146 HB VAL H 181 24.268 29.522 60.648 1.00 0.00 H -ATOM 3147 HG11 VAL H 181 24.542 31.039 59.124 1.00 0.00 H -ATOM 3148 HG12 VAL H 181 22.912 31.091 59.052 1.00 0.00 H -ATOM 3149 HG13 VAL H 181 23.723 32.165 59.976 1.00 0.00 H -ATOM 3150 HG21 VAL H 181 24.536 31.790 61.901 1.00 0.00 H -ATOM 3151 HG22 VAL H 181 23.183 31.213 62.614 1.00 0.00 H -ATOM 3152 HG23 VAL H 181 24.567 30.345 62.666 1.00 0.00 H -ATOM 3153 N LEU H 182 20.734 30.831 59.424 1.00 0.00 N -ATOM 3154 CA LEU H 182 19.946 31.048 58.205 1.00 0.00 C -ATOM 3155 C LEU H 182 20.764 30.732 56.942 1.00 0.00 C -ATOM 3156 O LEU H 182 21.915 31.162 56.818 1.00 0.00 O -ATOM 3157 CB LEU H 182 19.472 32.502 58.155 1.00 0.00 C -ATOM 3158 CG LEU H 182 18.564 32.915 56.992 1.00 0.00 C -ATOM 3159 CD1 LEU H 182 17.179 32.280 57.131 1.00 0.00 C -ATOM 3160 CD2 LEU H 182 18.447 34.434 56.983 1.00 0.00 C -ATOM 3161 H LEU H 182 20.834 31.557 60.170 1.00 0.00 H -ATOM 3162 HA LEU H 182 19.150 30.433 58.225 1.00 0.00 H -ATOM 3163 HB2 LEU H 182 18.970 32.689 59.003 1.00 0.00 H -ATOM 3164 HB3 LEU H 182 20.284 33.087 58.119 1.00 0.00 H -ATOM 3165 HG LEU H 182 18.978 32.616 56.133 1.00 0.00 H -ATOM 3166 HD11 LEU H 182 16.763 32.580 57.988 1.00 0.00 H -ATOM 3167 HD12 LEU H 182 16.607 32.564 56.363 1.00 0.00 H -ATOM 3168 HD13 LEU H 182 17.270 31.285 57.132 1.00 0.00 H -ATOM 3169 HD21 LEU H 182 19.355 34.838 56.866 1.00 0.00 H -ATOM 3170 HD22 LEU H 182 17.856 34.719 56.228 1.00 0.00 H -ATOM 3171 HD23 LEU H 182 18.053 34.744 57.849 1.00 0.00 H -ATOM 3172 N GLN H 183 20.180 29.961 56.026 1.00 0.00 N -ATOM 3173 CA GLN H 183 20.858 29.587 54.783 1.00 0.00 C -ATOM 3174 C GLN H 183 20.317 30.413 53.621 1.00 0.00 C -ATOM 3175 O GLN H 183 19.184 30.903 53.661 1.00 0.00 O -ATOM 3176 CB GLN H 183 20.660 28.097 54.479 1.00 0.00 C -ATOM 3177 CG GLN H 183 21.199 27.144 55.547 1.00 0.00 C -ATOM 3178 CD GLN H 183 22.697 27.208 55.690 1.00 0.00 C -ATOM 3179 H GLN H 183 19.218 29.653 56.265 1.00 0.00 H -ATOM 3180 HA GLN H 183 21.832 29.802 54.886 1.00 0.00 H -ATOM 3181 HB2 GLN H 183 19.677 27.918 54.374 1.00 0.00 H -ATOM 3182 HB3 GLN H 183 21.122 27.881 53.612 1.00 0.00 H -ATOM 3183 HG2 GLN H 183 20.778 27.384 56.423 1.00 0.00 H -ATOM 3184 HG3 GLN H 183 20.935 26.211 55.298 1.00 0.00 H -ATOM 3185 OE1 GLN H 183 23.432 26.756 54.818 1.00 0.00 O -ATOM 3186 NE2 GLN H 183 23.162 27.757 56.798 1.00 0.00 N -ATOM 3187 HE21 GLN H 183 24.166 27.825 56.975 1.00 0.00 H -ATOM 3188 HE22 GLN H 183 22.501 28.119 57.487 1.00 0.00 H -ATOM 3189 N VAL H 184 21.122 30.543 52.575 1.00 0.00 N -ATOM 3190 CA VAL H 184 20.734 31.309 51.397 1.00 0.00 C -ATOM 3191 C VAL H 184 21.194 30.570 50.140 1.00 0.00 C -ATOM 3192 O VAL H 184 22.259 29.956 50.145 1.00 0.00 O -ATOM 3193 CB VAL H 184 21.355 32.753 51.420 1.00 0.00 C -ATOM 3194 CG1 VAL H 184 22.868 32.694 51.591 1.00 0.00 C -ATOM 3195 CG2 VAL H 184 21.027 33.495 50.138 1.00 0.00 C -ATOM 3196 H VAL H 184 22.038 30.060 52.666 1.00 0.00 H -ATOM 3197 HA VAL H 184 19.736 31.365 51.372 1.00 0.00 H -ATOM 3198 HB VAL H 184 20.983 33.215 52.217 1.00 0.00 H -ATOM 3199 HG11 VAL H 184 23.261 33.590 51.387 1.00 0.00 H -ATOM 3200 HG12 VAL H 184 23.087 32.440 52.533 1.00 0.00 H -ATOM 3201 HG13 VAL H 184 23.248 32.013 50.965 1.00 0.00 H -ATOM 3202 HG21 VAL H 184 21.771 33.369 49.481 1.00 0.00 H -ATOM 3203 HG22 VAL H 184 20.176 33.135 49.754 1.00 0.00 H -ATOM 3204 HG23 VAL H 184 20.918 34.470 50.337 1.00 0.00 H -ATOM 3205 N VAL H 185 20.376 30.601 49.089 1.00 0.00 N -ATOM 3206 CA VAL H 185 20.753 30.029 47.793 1.00 0.00 C -ATOM 3207 C VAL H 185 20.137 30.877 46.676 1.00 0.00 C -ATOM 3208 O VAL H 185 19.007 31.339 46.804 1.00 0.00 O -ATOM 3209 CB VAL H 185 20.291 28.536 47.654 1.00 0.00 C -ATOM 3210 CG1 VAL H 185 18.770 28.436 47.552 1.00 0.00 C -ATOM 3211 CG2 VAL H 185 20.957 27.882 46.458 1.00 0.00 C -ATOM 3212 H VAL H 185 19.460 31.059 49.264 1.00 0.00 H -ATOM 3213 HA VAL H 185 21.746 30.080 47.706 1.00 0.00 H -ATOM 3214 HB VAL H 185 20.563 28.068 48.488 1.00 0.00 H -ATOM 3215 HG11 VAL H 185 18.527 27.871 46.765 1.00 0.00 H -ATOM 3216 HG12 VAL H 185 18.409 28.022 48.386 1.00 0.00 H -ATOM 3217 HG13 VAL H 185 18.385 29.351 47.439 1.00 0.00 H -ATOM 3218 HG21 VAL H 185 20.610 28.297 45.616 1.00 0.00 H -ATOM 3219 HG22 VAL H 185 21.947 28.016 46.514 1.00 0.00 H -ATOM 3220 HG23 VAL H 185 20.752 26.903 46.457 1.00 0.00 H -ATOM 3221 N ASN H 186 20.897 31.118 45.614 1.00 0.00 N -ATOM 3222 CA ASN H 186 20.410 31.879 44.459 1.00 0.00 C -ATOM 3223 C ASN H 186 20.040 30.896 43.352 1.00 0.00 C -ATOM 3224 O ASN H 186 20.838 30.031 42.994 1.00 0.00 O -ATOM 3225 CB ASN H 186 21.493 32.845 43.970 1.00 0.00 C -ATOM 3226 CG ASN H 186 21.954 33.801 45.059 1.00 0.00 C -ATOM 3227 H ASN H 186 21.860 30.725 45.668 1.00 0.00 H -ATOM 3228 HA ASN H 186 19.570 32.335 44.740 1.00 0.00 H -ATOM 3229 HB2 ASN H 186 22.276 32.312 43.664 1.00 0.00 H -ATOM 3230 HB3 ASN H 186 21.122 33.378 43.216 1.00 0.00 H -ATOM 3231 OD1 ASN H 186 21.159 34.238 45.888 1.00 0.00 O -ATOM 3232 ND2 ASN H 186 23.240 34.116 45.070 1.00 0.00 N -ATOM 3233 HD21 ASN H 186 23.853 33.730 44.375 1.00 0.00 H -ATOM 3234 HD22 ASN H 186 23.603 34.735 45.764 1.00 0.00 H -ATOM 3235 N LEU H 187 18.842 31.027 42.799 1.00 0.00 N -ATOM 3236 CA LEU H 187 18.354 30.067 41.810 1.00 0.00 C -ATOM 3237 C LEU H 187 17.743 30.745 40.596 1.00 0.00 C -ATOM 3238 O LEU H 187 17.069 31.766 40.724 1.00 0.00 O -ATOM 3239 CB LEU H 187 17.287 29.158 42.441 1.00 0.00 C -ATOM 3240 CG LEU H 187 17.705 28.269 43.614 1.00 0.00 C -ATOM 3241 CD1 LEU H 187 16.495 27.578 44.186 1.00 0.00 C -ATOM 3242 CD2 LEU H 187 18.745 27.262 43.159 1.00 0.00 C -ATOM 3243 H LEU H 187 18.295 31.846 43.119 1.00 0.00 H -ATOM 3244 HA LEU H 187 19.136 29.502 41.502 1.00 0.00 H -ATOM 3245 HB2 LEU H 187 16.542 29.747 42.764 1.00 0.00 H -ATOM 3246 HB3 LEU H 187 16.938 28.556 41.719 1.00 0.00 H -ATOM 3247 HG LEU H 187 18.132 28.839 44.313 1.00 0.00 H -ATOM 3248 HD11 LEU H 187 16.061 27.010 43.483 1.00 0.00 H -ATOM 3249 HD12 LEU H 187 16.766 26.994 44.955 1.00 0.00 H -ATOM 3250 HD13 LEU H 187 15.833 28.259 44.510 1.00 0.00 H -ATOM 3251 HD21 LEU H 187 19.551 27.744 42.810 1.00 0.00 H -ATOM 3252 HD22 LEU H 187 19.014 26.684 43.931 1.00 0.00 H -ATOM 3253 HD23 LEU H 187 18.363 26.688 42.433 1.00 0.00 H -ATOM 3254 N PRO H 188 17.958 30.171 39.398 1.00 0.00 N -ATOM 3255 CA PRO H 188 17.387 30.745 38.176 1.00 0.00 C -ATOM 3256 C PRO H 188 15.919 30.363 37.977 1.00 0.00 C -ATOM 3257 O PRO H 188 15.500 29.245 38.304 1.00 0.00 O -ATOM 3258 CB PRO H 188 18.275 30.152 37.079 1.00 0.00 C -ATOM 3259 CG PRO H 188 18.623 28.801 37.626 1.00 0.00 C -ATOM 3260 CD PRO H 188 18.918 29.096 39.084 1.00 0.00 C -ATOM 3261 HA PRO H 188 17.495 31.753 38.171 1.00 0.00 H -ATOM 3262 HB2 PRO H 188 17.773 30.071 36.223 1.00 0.00 H -ATOM 3263 HB3 PRO H 188 19.092 30.705 36.947 1.00 0.00 H -ATOM 3264 HG2 PRO H 188 17.855 28.178 37.541 1.00 0.00 H -ATOM 3265 HG3 PRO H 188 19.425 28.433 37.171 1.00 0.00 H -ATOM 3266 HD2 PRO H 188 18.751 28.297 39.655 1.00 0.00 H -ATOM 3267 HD3 PRO H 188 19.855 29.413 39.206 1.00 0.00 H -ATOM 3268 N ILE H 189 15.133 31.306 37.473 1.00 0.00 N -ATOM 3269 CA ILE H 189 13.751 31.034 37.097 1.00 0.00 C -ATOM 3270 C ILE H 189 13.799 30.130 35.858 1.00 0.00 C -ATOM 3271 O ILE H 189 14.682 30.273 35.011 1.00 0.00 O -ATOM 3272 CB ILE H 189 13.001 32.353 36.795 1.00 0.00 C -ATOM 3273 CG1 ILE H 189 12.826 33.134 38.106 1.00 0.00 C -ATOM 3274 CG2 ILE H 189 11.634 32.079 36.134 1.00 0.00 C -ATOM 3275 CD1 ILE H 189 12.495 34.577 37.913 1.00 0.00 C -ATOM 3276 H ILE H 189 15.580 32.239 37.371 1.00 0.00 H -ATOM 3277 HA ILE H 189 13.361 30.489 37.825 1.00 0.00 H -ATOM 3278 HB ILE H 189 13.564 32.891 36.190 1.00 0.00 H -ATOM 3279 HG12 ILE H 189 12.100 32.691 38.634 1.00 0.00 H -ATOM 3280 HG13 ILE H 189 13.681 33.056 38.623 1.00 0.00 H -ATOM 3281 HG21 ILE H 189 11.190 32.948 35.938 1.00 0.00 H -ATOM 3282 HG22 ILE H 189 11.779 31.573 35.289 1.00 0.00 H -ATOM 3283 HG23 ILE H 189 11.074 31.544 36.759 1.00 0.00 H -ATOM 3284 HD11 ILE H 189 11.636 34.665 37.404 1.00 0.00 H -ATOM 3285 HD12 ILE H 189 12.395 35.026 38.803 1.00 0.00 H -ATOM 3286 HD13 ILE H 189 13.227 35.029 37.399 1.00 0.00 H -ATOM 3287 N VAL H 190 12.886 29.174 35.776 1.00 0.00 N -ATOM 3288 CA VAL H 190 12.898 28.207 34.684 1.00 0.00 C -ATOM 3289 C VAL H 190 11.700 28.436 33.752 1.00 0.00 C -ATOM 3290 O VAL H 190 10.648 28.889 34.198 1.00 0.00 O -ATOM 3291 CB VAL H 190 12.884 26.767 35.262 1.00 0.00 C -ATOM 3292 CG1 VAL H 190 12.835 25.736 34.161 1.00 0.00 C -ATOM 3293 CG2 VAL H 190 14.118 26.549 36.118 1.00 0.00 C -ATOM 3294 H VAL H 190 12.180 29.172 36.535 1.00 0.00 H -ATOM 3295 HA VAL H 190 13.734 28.347 34.146 1.00 0.00 H -ATOM 3296 HB VAL H 190 12.048 26.673 35.799 1.00 0.00 H -ATOM 3297 HG11 VAL H 190 12.264 24.963 34.444 1.00 0.00 H -ATOM 3298 HG12 VAL H 190 12.448 26.143 33.331 1.00 0.00 H -ATOM 3299 HG13 VAL H 190 13.760 25.405 33.963 1.00 0.00 H -ATOM 3300 HG21 VAL H 190 14.142 25.599 36.431 1.00 0.00 H -ATOM 3301 HG22 VAL H 190 14.937 26.744 35.577 1.00 0.00 H -ATOM 3302 HG23 VAL H 190 14.086 27.161 36.909 1.00 0.00 H -ATOM 3303 N GLU H 191 11.881 28.175 32.456 1.00 0.00 N -ATOM 3304 CA GLU H 191 10.809 28.322 31.461 1.00 0.00 C -ATOM 3305 C GLU H 191 9.598 27.501 31.872 1.00 0.00 C -ATOM 3306 O GLU H 191 9.744 26.364 32.315 1.00 0.00 O -ATOM 3307 CB GLU H 191 11.260 27.844 30.070 1.00 0.00 C -ATOM 3308 CG GLU H 191 12.388 28.631 29.417 1.00 0.00 C -ATOM 3309 CD GLU H 191 13.788 28.146 29.798 1.00 0.00 C -ATOM 3310 OE1 GLU H 191 13.932 27.239 30.655 1.00 0.00 O -ATOM 3311 OE2 GLU H 191 14.763 28.687 29.231 1.00 0.00 O -ATOM 3312 H GLU H 191 12.843 27.859 32.209 1.00 0.00 H -ATOM 3313 HA GLU H 191 10.554 29.289 31.386 1.00 0.00 H -ATOM 3314 HB2 GLU H 191 11.567 26.904 30.165 1.00 0.00 H -ATOM 3315 HB3 GLU H 191 10.472 27.895 29.469 1.00 0.00 H -ATOM 3316 HG2 GLU H 191 12.304 28.540 28.438 1.00 0.00 H -ATOM 3317 HG3 GLU H 191 12.318 29.573 29.703 1.00 0.00 H -ATOM 3318 N ARG H 192 8.406 28.051 31.677 1.00 0.00 N -ATOM 3319 CA ARG H 192 7.173 27.368 32.056 1.00 0.00 C -ATOM 3320 C ARG H 192 7.025 25.951 31.474 1.00 0.00 C -ATOM 3321 O ARG H 192 6.620 25.032 32.192 1.00 0.00 O -ATOM 3322 CB ARG H 192 5.943 28.228 31.737 1.00 0.00 C -ATOM 3323 CG ARG H 192 6.011 29.638 32.323 1.00 0.00 C -ATOM 3324 CD ARG H 192 4.649 30.319 32.337 1.00 0.00 C -ATOM 3325 NE ARG H 192 3.705 29.621 33.206 1.00 0.00 N -ATOM 3326 CZ ARG H 192 3.601 29.811 34.520 1.00 0.00 C -ATOM 3327 NH1 ARG H 192 4.362 30.711 35.137 1.00 0.00 N -ATOM 3328 NH2 ARG H 192 2.754 29.074 35.228 1.00 0.00 N -ATOM 3329 H ARG H 192 8.426 28.993 31.239 1.00 0.00 H -ATOM 3330 HA ARG H 192 7.138 27.296 33.073 1.00 0.00 H -ATOM 3331 HB2 ARG H 192 5.867 28.309 30.750 1.00 0.00 H -ATOM 3332 HB3 ARG H 192 5.142 27.778 32.113 1.00 0.00 H -ATOM 3333 HG2 ARG H 192 6.345 29.589 33.262 1.00 0.00 H -ATOM 3334 HG3 ARG H 192 6.631 30.194 31.773 1.00 0.00 H -ATOM 3335 HD2 ARG H 192 4.773 31.250 32.665 1.00 0.00 H -ATOM 3336 HD3 ARG H 192 4.298 30.325 31.405 1.00 0.00 H -ATOM 3337 HE ARG H 192 3.086 28.946 32.781 1.00 0.00 H -ATOM 3338 HH11 ARG H 192 5.007 31.270 34.622 1.00 0.00 H -ATOM 3339 HH12 ARG H 192 4.285 30.829 36.131 1.00 0.00 H -ATOM 3340 HH21 ARG H 192 2.183 28.392 34.766 1.00 0.00 H -ATOM 3341 HH22 ARG H 192 2.684 29.198 36.216 1.00 0.00 H -ATOM 3342 N PRO H 193 7.346 25.750 30.177 1.00 0.00 N -ATOM 3343 CA PRO H 193 7.252 24.418 29.562 1.00 0.00 C -ATOM 3344 C PRO H 193 8.040 23.330 30.305 1.00 0.00 C -ATOM 3345 O PRO H 193 7.534 22.226 30.529 1.00 0.00 O -ATOM 3346 CB PRO H 193 7.832 24.654 28.170 1.00 0.00 C -ATOM 3347 CG PRO H 193 7.369 26.035 27.867 1.00 0.00 C -ATOM 3348 CD PRO H 193 7.662 26.764 29.152 1.00 0.00 C -ATOM 3349 HA PRO H 193 6.277 24.141 29.463 1.00 0.00 H -ATOM 3350 HB2 PRO H 193 8.826 24.603 28.188 1.00 0.00 H -ATOM 3351 HB3 PRO H 193 7.465 23.999 27.518 1.00 0.00 H -ATOM 3352 HG2 PRO H 193 7.885 26.425 27.112 1.00 0.00 H -ATOM 3353 HG3 PRO H 193 6.396 26.047 27.666 1.00 0.00 H -ATOM 3354 HD2 PRO H 193 8.620 27.033 29.210 1.00 0.00 H -ATOM 3355 HD3 PRO H 193 7.077 27.565 29.260 1.00 0.00 H -ATOM 3356 N VAL H 194 9.271 23.637 30.703 1.00 0.00 N -ATOM 3357 CA VAL H 194 10.067 22.643 31.416 1.00 0.00 C -ATOM 3358 C VAL H 194 9.570 22.422 32.842 1.00 0.00 C -ATOM 3359 O VAL H 194 9.698 21.319 33.376 1.00 0.00 O -ATOM 3360 CB VAL H 194 11.614 22.911 31.344 1.00 0.00 C -ATOM 3361 CG1 VAL H 194 11.909 24.191 30.590 1.00 0.00 C -ATOM 3362 CG2 VAL H 194 12.258 22.884 32.717 1.00 0.00 C -ATOM 3363 H VAL H 194 9.592 24.582 30.476 1.00 0.00 H -ATOM 3364 HA VAL H 194 9.989 21.764 30.921 1.00 0.00 H -ATOM 3365 HB VAL H 194 12.012 22.159 30.830 1.00 0.00 H -ATOM 3366 HG11 VAL H 194 11.709 24.064 29.617 1.00 0.00 H -ATOM 3367 HG12 VAL H 194 11.341 24.933 30.949 1.00 0.00 H -ATOM 3368 HG13 VAL H 194 12.874 24.433 30.699 1.00 0.00 H -ATOM 3369 HG21 VAL H 194 12.694 23.766 32.897 1.00 0.00 H -ATOM 3370 HG22 VAL H 194 11.557 22.710 33.410 1.00 0.00 H -ATOM 3371 HG23 VAL H 194 12.946 22.158 32.747 1.00 0.00 H -ATOM 3372 N CYS H 195 8.962 23.449 33.440 1.00 0.00 N -ATOM 3373 CA CYS H 195 8.367 23.311 34.766 1.00 0.00 C -ATOM 3374 C CYS H 195 7.235 22.296 34.664 1.00 0.00 C -ATOM 3375 O CYS H 195 7.188 21.317 35.426 1.00 0.00 O -ATOM 3376 CB CYS H 195 7.789 24.645 35.292 1.00 0.00 C -ATOM 3377 SG CYS H 195 8.971 26.000 35.646 1.00 0.00 S -ATOM 3378 H CYS H 195 8.951 24.328 32.893 1.00 0.00 H -ATOM 3379 HA CYS H 195 9.056 22.948 35.385 1.00 0.00 H -ATOM 3380 HB2 CYS H 195 7.126 24.982 34.609 1.00 0.00 H -ATOM 3381 HB3 CYS H 195 7.283 24.444 36.143 1.00 0.00 H -ATOM 3382 N LYS H 196 6.340 22.511 33.702 1.00 0.00 N -ATOM 3383 CA LYS H 196 5.178 21.648 33.553 1.00 0.00 C -ATOM 3384 C LYS H 196 5.538 20.211 33.117 1.00 0.00 C -ATOM 3385 O LYS H 196 4.916 19.241 33.568 1.00 0.00 O -ATOM 3386 CB LYS H 196 4.097 22.351 32.692 1.00 0.00 C -ATOM 3387 CG LYS H 196 3.622 21.681 31.409 1.00 0.00 C -ATOM 3388 CD LYS H 196 4.465 22.116 30.207 1.00 0.00 C -ATOM 3389 CE LYS H 196 3.902 21.613 28.874 1.00 0.00 C -ATOM 3390 NZ LYS H 196 4.835 21.892 27.734 1.00 0.00 N -ATOM 3391 H LYS H 196 6.540 23.321 33.091 1.00 0.00 H -ATOM 3392 HA LYS H 196 4.690 21.592 34.441 1.00 0.00 H -ATOM 3393 HB2 LYS H 196 3.286 22.500 33.289 1.00 0.00 H -ATOM 3394 HB3 LYS H 196 4.456 23.274 32.453 1.00 0.00 H -ATOM 3395 HG2 LYS H 196 3.697 20.690 31.509 1.00 0.00 H -ATOM 3396 HG3 LYS H 196 2.671 21.932 31.240 1.00 0.00 H -ATOM 3397 HD2 LYS H 196 4.493 23.113 30.180 1.00 0.00 H -ATOM 3398 HD3 LYS H 196 5.389 21.754 30.315 1.00 0.00 H -ATOM 3399 HE2 LYS H 196 3.752 20.625 28.940 1.00 0.00 H -ATOM 3400 HE3 LYS H 196 3.028 22.069 28.700 1.00 0.00 H -ATOM 3401 HZ1 LYS H 196 5.774 21.877 28.070 1.00 0.00 H -ATOM 3402 HZ2 LYS H 196 4.714 21.191 27.035 1.00 0.00 H -ATOM 3403 HZ3 LYS H 196 4.625 22.790 27.353 1.00 0.00 H -ATOM 3404 N ASP H 197 6.639 20.074 32.382 1.00 0.00 N -ATOM 3405 CA ASP H 197 7.118 18.768 31.921 1.00 0.00 C -ATOM 3406 C ASP H 197 7.946 17.976 32.932 1.00 0.00 C -ATOM 3407 O ASP H 197 8.459 16.895 32.603 1.00 0.00 O -ATOM 3408 CB ASP H 197 7.938 18.924 30.638 1.00 0.00 C -ATOM 3409 CG ASP H 197 7.077 19.036 29.393 1.00 0.00 C -ATOM 3410 OD1 ASP H 197 5.845 18.854 29.472 1.00 0.00 O -ATOM 3411 OD2 ASP H 197 7.644 19.284 28.316 1.00 0.00 O -ATOM 3412 H ASP H 197 7.129 20.968 32.163 1.00 0.00 H -ATOM 3413 HA ASP H 197 6.289 18.206 31.712 1.00 0.00 H -ATOM 3414 HB2 ASP H 197 8.486 19.750 30.722 1.00 0.00 H -ATOM 3415 HB3 ASP H 197 8.525 18.127 30.550 1.00 0.00 H -ATOM 3416 N SER H 198 8.133 18.520 34.135 1.00 0.00 N -ATOM 3417 CA SER H 198 8.930 17.843 35.157 1.00 0.00 C -ATOM 3418 C SER H 198 8.049 17.201 36.207 1.00 0.00 C -ATOM 3419 O SER H 198 8.547 16.552 37.126 1.00 0.00 O -ATOM 3420 CB SER H 198 9.886 18.827 35.848 1.00 0.00 C -ATOM 3421 OG SER H 198 9.178 19.750 36.667 1.00 0.00 O -ATOM 3422 H SER H 198 7.677 19.437 34.277 1.00 0.00 H -ATOM 3423 HA SER H 198 9.460 17.115 34.703 1.00 0.00 H -ATOM 3424 HB2 SER H 198 10.520 18.311 36.416 1.00 0.00 H -ATOM 3425 HB3 SER H 198 10.384 19.332 35.149 1.00 0.00 H -ATOM 3426 HG SER H 198 8.491 20.221 36.117 1.00 0.00 H -ATOM 3427 N THR H 199 6.741 17.368 36.070 1.00 0.00 N -ATOM 3428 CA THR H 199 5.825 16.911 37.107 1.00 0.00 C -ATOM 3429 C THR H 199 4.496 16.455 36.511 1.00 0.00 C -ATOM 3430 O THR H 199 4.164 16.833 35.383 1.00 0.00 O -ATOM 3431 CB THR H 199 5.578 18.064 38.132 1.00 0.00 C -ATOM 3432 OG1 THR H 199 4.652 17.641 39.141 1.00 0.00 O -ATOM 3433 CG2 THR H 199 5.032 19.306 37.423 1.00 0.00 C -ATOM 3434 H THR H 199 6.441 17.831 35.199 1.00 0.00 H -ATOM 3435 HA THR H 199 6.243 16.126 37.582 1.00 0.00 H -ATOM 3436 HB THR H 199 6.466 18.287 38.582 1.00 0.00 H -ATOM 3437 HG21 THR H 199 4.066 19.167 37.200 1.00 0.00 H -ATOM 3438 HG22 THR H 199 5.123 20.102 38.023 1.00 0.00 H -ATOM 3439 HG23 THR H 199 5.548 19.465 36.580 1.00 0.00 H -ATOM 3440 HG1 THR H 199 5.138 17.177 39.889 1.00 0.00 H -ATOM 3441 N ARG H 200 3.753 15.639 37.259 1.00 0.00 N -ATOM 3442 CA ARG H 200 2.415 15.200 36.861 1.00 0.00 C -ATOM 3443 C ARG H 200 1.398 16.186 37.396 1.00 0.00 C -ATOM 3444 O ARG H 200 0.237 16.136 37.014 1.00 0.00 O -ATOM 3445 CB ARG H 200 2.072 13.829 37.452 1.00 0.00 C -ATOM 3446 CG ARG H 200 3.123 12.756 37.257 1.00 0.00 C -ATOM 3447 CD ARG H 200 2.779 11.491 38.043 1.00 0.00 C -ATOM 3448 NE ARG H 200 1.660 10.764 37.448 1.00 0.00 N -ATOM 3449 CZ ARG H 200 1.623 9.440 37.296 1.00 0.00 C -ATOM 3450 NH1 ARG H 200 2.639 8.687 37.713 1.00 0.00 N -ATOM 3451 NH2 ARG H 200 0.580 8.870 36.707 1.00 0.00 N -ATOM 3452 H ARG H 200 4.207 15.341 38.151 1.00 0.00 H -ATOM 3453 HA ARG H 200 2.365 15.188 35.863 1.00 0.00 H -ATOM 3454 HB2 ARG H 200 1.924 13.945 38.436 1.00 0.00 H -ATOM 3455 HB3 ARG H 200 1.222 13.513 37.027 1.00 0.00 H -ATOM 3456 HG2 ARG H 200 3.181 12.511 36.294 1.00 0.00 H -ATOM 3457 HG3 ARG H 200 4.005 13.086 37.581 1.00 0.00 H -ATOM 3458 HD2 ARG H 200 3.586 10.908 38.052 1.00 0.00 H -ATOM 3459 HD3 ARG H 200 2.541 11.764 38.971 1.00 0.00 H -ATOM 3460 HE ARG H 200 0.867 11.295 37.132 1.00 0.00 H -ATOM 3461 HH11 ARG H 200 3.428 9.097 38.160 1.00 0.00 H -ATOM 3462 HH12 ARG H 200 2.607 7.692 37.575 1.00 0.00 H -ATOM 3463 HH21 ARG H 200 -0.186 9.438 36.396 1.00 0.00 H -ATOM 3464 HH22 ARG H 200 0.555 7.882 36.574 1.00 0.00 H -ATOM 3465 N ILE H 201 1.826 17.057 38.310 1.00 0.00 N -ATOM 3466 CA ILE H 201 0.935 18.047 38.936 1.00 0.00 C -ATOM 3467 C ILE H 201 0.543 19.132 37.937 1.00 0.00 C -ATOM 3468 O ILE H 201 1.373 19.562 37.132 1.00 0.00 O -ATOM 3469 CB ILE H 201 1.619 18.730 40.170 1.00 0.00 C -ATOM 3470 CG1 ILE H 201 1.977 17.684 41.233 1.00 0.00 C -ATOM 3471 CG2 ILE H 201 0.709 19.797 40.777 1.00 0.00 C -ATOM 3472 CD1 ILE H 201 0.784 16.934 41.779 1.00 0.00 C -ATOM 3473 H ILE H 201 2.838 16.980 38.543 1.00 0.00 H -ATOM 3474 HA ILE H 201 0.094 17.553 39.172 1.00 0.00 H -ATOM 3475 HB ILE H 201 2.458 19.149 39.848 1.00 0.00 H -ATOM 3476 HG12 ILE H 201 2.616 17.032 40.828 1.00 0.00 H -ATOM 3477 HG13 ILE H 201 2.436 18.153 41.987 1.00 0.00 H -ATOM 3478 HG21 ILE H 201 1.182 20.243 41.533 1.00 0.00 H -ATOM 3479 HG22 ILE H 201 0.481 20.473 40.079 1.00 0.00 H -ATOM 3480 HG23 ILE H 201 -0.127 19.367 41.112 1.00 0.00 H -ATOM 3481 HD11 ILE H 201 0.324 16.454 41.033 1.00 0.00 H -ATOM 3482 HD12 ILE H 201 1.092 16.273 42.463 1.00 0.00 H -ATOM 3483 HD13 ILE H 201 0.150 17.581 42.201 1.00 0.00 H -ATOM 3484 N ARG H 202 -0.708 19.575 37.991 1.00 0.00 N -ATOM 3485 CA ARG H 202 -1.171 20.639 37.107 1.00 0.00 C -ATOM 3486 C ARG H 202 -0.643 22.008 37.580 1.00 0.00 C -ATOM 3487 O ARG H 202 -0.949 22.462 38.689 1.00 0.00 O -ATOM 3488 CB ARG H 202 -2.700 20.647 37.039 1.00 0.00 C -ATOM 3489 CG ARG H 202 -3.261 21.598 35.988 1.00 0.00 C -ATOM 3490 CD ARG H 202 -4.780 21.519 35.913 1.00 0.00 C -ATOM 3491 NE ARG H 202 -5.414 21.933 37.161 1.00 0.00 N -ATOM 3492 CZ ARG H 202 -5.712 23.191 37.471 1.00 0.00 C -ATOM 3493 NH1 ARG H 202 -5.435 24.174 36.620 1.00 0.00 N -ATOM 3494 NH2 ARG H 202 -6.284 23.468 38.638 1.00 0.00 N -ATOM 3495 H ARG H 202 -1.308 19.112 38.695 1.00 0.00 H -ATOM 3496 HA ARG H 202 -0.823 20.472 36.180 1.00 0.00 H -ATOM 3497 HB2 ARG H 202 -3.008 19.728 36.818 1.00 0.00 H -ATOM 3498 HB3 ARG H 202 -3.051 20.927 37.925 1.00 0.00 H -ATOM 3499 HG2 ARG H 202 -3.009 22.534 36.220 1.00 0.00 H -ATOM 3500 HG3 ARG H 202 -2.894 21.357 35.094 1.00 0.00 H -ATOM 3501 HD2 ARG H 202 -5.084 22.115 35.174 1.00 0.00 H -ATOM 3502 HD3 ARG H 202 -5.029 20.574 35.713 1.00 0.00 H -ATOM 3503 HE ARG H 202 -5.641 21.217 37.833 1.00 0.00 H -ATOM 3504 HH11 ARG H 202 -5.021 23.985 35.734 1.00 0.00 H -ATOM 3505 HH12 ARG H 202 -5.648 25.124 36.874 1.00 0.00 H -ATOM 3506 HH21 ARG H 202 -6.505 22.722 39.270 1.00 0.00 H -ATOM 3507 HH22 ARG H 202 -6.493 24.411 38.884 1.00 0.00 H -ATOM 3508 N ILE H 203 0.150 22.652 36.728 1.00 0.00 N -ATOM 3509 CA ILE H 203 0.760 23.951 37.018 1.00 0.00 C -ATOM 3510 C ILE H 203 -0.187 25.073 36.583 1.00 0.00 C -ATOM 3511 O ILE H 203 -0.833 24.974 35.531 1.00 0.00 O -ATOM 3512 CB ILE H 203 2.105 24.089 36.269 1.00 0.00 C -ATOM 3513 CG1 ILE H 203 3.010 22.909 36.614 1.00 0.00 C -ATOM 3514 CG2 ILE H 203 2.795 25.381 36.635 1.00 0.00 C -ATOM 3515 CD1 ILE H 203 3.114 22.647 38.098 1.00 0.00 C -ATOM 3516 H ILE H 203 0.304 22.146 35.821 1.00 0.00 H -ATOM 3517 HA ILE H 203 0.834 24.011 38.012 1.00 0.00 H -ATOM 3518 HB ILE H 203 1.915 24.061 35.297 1.00 0.00 H -ATOM 3519 HG12 ILE H 203 2.653 22.094 36.164 1.00 0.00 H -ATOM 3520 HG13 ILE H 203 3.923 23.100 36.257 1.00 0.00 H -ATOM 3521 HG21 ILE H 203 3.653 25.464 36.126 1.00 0.00 H -ATOM 3522 HG22 ILE H 203 2.205 26.157 36.410 1.00 0.00 H -ATOM 3523 HG23 ILE H 203 2.994 25.394 37.616 1.00 0.00 H -ATOM 3524 HD11 ILE H 203 2.206 22.447 38.465 1.00 0.00 H -ATOM 3525 HD12 ILE H 203 3.718 21.866 38.256 1.00 0.00 H -ATOM 3526 HD13 ILE H 203 3.487 23.455 38.553 1.00 0.00 H -ATOM 3527 N THR H 204 -0.318 26.112 37.404 1.00 0.00 N -ATOM 3528 CA THR H 204 -1.206 27.214 37.058 1.00 0.00 C -ATOM 3529 C THR H 204 -0.397 28.484 36.843 1.00 0.00 C -ATOM 3530 O THR H 204 0.816 28.510 37.096 1.00 0.00 O -ATOM 3531 CB THR H 204 -2.246 27.488 38.151 1.00 0.00 C -ATOM 3532 OG1 THR H 204 -1.599 28.066 39.291 1.00 0.00 O -ATOM 3533 CG2 THR H 204 -2.936 26.206 38.574 1.00 0.00 C -ATOM 3534 H THR H 204 0.240 26.068 38.267 1.00 0.00 H -ATOM 3535 HA THR H 204 -1.677 26.989 36.201 1.00 0.00 H -ATOM 3536 HB THR H 204 -2.928 28.160 37.799 1.00 0.00 H -ATOM 3537 HG21 THR H 204 -2.895 26.108 39.572 1.00 0.00 H -ATOM 3538 HG22 THR H 204 -3.897 26.223 38.287 1.00 0.00 H -ATOM 3539 HG23 THR H 204 -2.483 25.417 38.150 1.00 0.00 H -ATOM 3540 HG1 THR H 204 -2.250 28.163 40.051 1.00 0.00 H -ATOM 3541 N ASP H 205 -1.077 29.542 36.409 1.00 0.00 N -ATOM 3542 CA ASP H 205 -0.445 30.839 36.184 1.00 0.00 C -ATOM 3543 C ASP H 205 0.002 31.496 37.495 1.00 0.00 C -ATOM 3544 O ASP H 205 0.807 32.428 37.478 1.00 0.00 O -ATOM 3545 CB ASP H 205 -1.399 31.786 35.445 1.00 0.00 C -ATOM 3546 CG ASP H 205 -1.605 31.409 33.985 1.00 0.00 C -ATOM 3547 OD1 ASP H 205 -0.724 30.750 33.393 1.00 0.00 O -ATOM 3548 OD2 ASP H 205 -2.653 31.795 33.426 1.00 0.00 O -ATOM 3549 H ASP H 205 -2.092 29.366 36.245 1.00 0.00 H -ATOM 3550 HA ASP H 205 0.390 30.676 35.640 1.00 0.00 H -ATOM 3551 HB2 ASP H 205 -2.279 31.758 35.908 1.00 0.00 H -ATOM 3552 HB3 ASP H 205 -1.015 32.702 35.487 1.00 0.00 H -ATOM 3553 N ASN H 206 -0.508 31.000 38.621 1.00 0.00 N -ATOM 3554 CA ASN H 206 -0.160 31.538 39.932 1.00 0.00 C -ATOM 3555 C ASN H 206 1.079 30.902 40.541 1.00 0.00 C -ATOM 3556 O ASN H 206 1.367 31.095 41.723 1.00 0.00 O -ATOM 3557 CB ASN H 206 -1.332 31.386 40.879 1.00 0.00 C -ATOM 3558 CG ASN H 206 -2.582 32.010 40.337 1.00 0.00 C -ATOM 3559 H ASN H 206 -1.167 30.206 38.485 1.00 0.00 H -ATOM 3560 HA ASN H 206 0.046 32.525 39.803 1.00 0.00 H -ATOM 3561 HB2 ASN H 206 -1.496 30.413 41.028 1.00 0.00 H -ATOM 3562 HB3 ASN H 206 -1.100 31.827 41.744 1.00 0.00 H -ATOM 3563 OD1 ASN H 206 -2.561 33.147 39.872 1.00 0.00 O -ATOM 3564 ND2 ASN H 206 -3.677 31.257 40.346 1.00 0.00 N -ATOM 3565 HD21 ASN H 206 -3.637 30.325 40.710 1.00 0.00 H -ATOM 3566 HD22 ASN H 206 -4.538 31.618 39.992 1.00 0.00 H -ATOM 3567 N MET H 207 1.817 30.155 39.733 1.00 0.00 N -ATOM 3568 CA MET H 207 3.044 29.502 40.171 1.00 0.00 C -ATOM 3569 C MET H 207 4.122 29.773 39.157 1.00 0.00 C -ATOM 3570 O MET H 207 3.826 30.067 38.002 1.00 0.00 O -ATOM 3571 CB MET H 207 2.871 27.982 40.212 1.00 0.00 C -ATOM 3572 CG MET H 207 1.713 27.469 41.024 1.00 0.00 C -ATOM 3573 SD MET H 207 1.544 25.712 40.689 1.00 0.00 S -ATOM 3574 CE MET H 207 -0.020 25.416 41.425 1.00 0.00 C -ATOM 3575 H MET H 207 1.446 30.074 38.759 1.00 0.00 H -ATOM 3576 HA MET H 207 3.318 29.908 41.043 1.00 0.00 H -ATOM 3577 HB2 MET H 207 2.772 27.644 39.255 1.00 0.00 H -ATOM 3578 HB3 MET H 207 3.730 27.570 40.576 1.00 0.00 H -ATOM 3579 HG2 MET H 207 1.891 27.630 42.000 1.00 0.00 H -ATOM 3580 HG3 MET H 207 0.876 27.963 40.766 1.00 0.00 H -ATOM 3581 HE1 MET H 207 -0.019 25.708 42.389 1.00 0.00 H -ATOM 3582 HE2 MET H 207 -0.742 25.926 40.941 1.00 0.00 H -ATOM 3583 HE3 MET H 207 -0.248 24.435 41.391 1.00 0.00 H -ATOM 3584 N PHE H 208 5.369 29.692 39.601 1.00 0.00 N -ATOM 3585 CA PHE H 208 6.509 29.663 38.701 1.00 0.00 C -ATOM 3586 C PHE H 208 7.481 28.692 39.353 1.00 0.00 C -ATOM 3587 O PHE H 208 7.333 28.385 40.541 1.00 0.00 O -ATOM 3588 CB PHE H 208 7.123 31.059 38.439 1.00 0.00 C -ATOM 3589 CG PHE H 208 7.721 31.736 39.651 1.00 0.00 C -ATOM 3590 CD1 PHE H 208 6.953 32.593 40.437 1.00 0.00 C -ATOM 3591 CD2 PHE H 208 9.069 31.580 39.957 1.00 0.00 C -ATOM 3592 CE1 PHE H 208 7.515 33.289 41.504 1.00 0.00 C -ATOM 3593 CE2 PHE H 208 9.640 32.274 41.025 1.00 0.00 C -ATOM 3594 CZ PHE H 208 8.857 33.132 41.798 1.00 0.00 C -ATOM 3595 H PHE H 208 5.458 29.652 40.639 1.00 0.00 H -ATOM 3596 HA PHE H 208 6.209 29.246 37.862 1.00 0.00 H -ATOM 3597 HB2 PHE H 208 7.842 30.946 37.765 1.00 0.00 H -ATOM 3598 HB3 PHE H 208 6.400 31.640 38.089 1.00 0.00 H -ATOM 3599 HD1 PHE H 208 5.983 32.712 40.236 1.00 0.00 H -ATOM 3600 HD2 PHE H 208 9.634 30.967 39.410 1.00 0.00 H -ATOM 3601 HE1 PHE H 208 6.937 33.903 42.053 1.00 0.00 H -ATOM 3602 HE2 PHE H 208 10.622 32.152 41.233 1.00 0.00 H -ATOM 3603 HZ PHE H 208 9.266 33.630 42.561 1.00 0.00 H -ATOM 3604 N CYS H 209 8.386 28.106 38.581 1.00 0.00 N -ATOM 3605 CA CYS H 209 9.329 27.180 39.180 1.00 0.00 C -ATOM 3606 C CYS H 209 10.734 27.693 38.972 1.00 0.00 C -ATOM 3607 O CYS H 209 10.976 28.550 38.124 1.00 0.00 O -ATOM 3608 CB CYS H 209 9.142 25.752 38.639 1.00 0.00 C -ATOM 3609 SG CYS H 209 10.114 25.303 37.167 1.00 0.00 S -ATOM 3610 H CYS H 209 8.359 28.352 37.590 1.00 0.00 H -ATOM 3611 HA CYS H 209 9.150 27.139 40.165 1.00 0.00 H -ATOM 3612 HB2 CYS H 209 9.378 25.110 39.378 1.00 0.00 H -ATOM 3613 HB3 CYS H 209 8.166 25.633 38.418 1.00 0.00 H -ATOM 3614 N ALA H 210 11.652 27.224 39.800 1.00 0.00 N -ATOM 3615 CA ALA H 210 13.020 27.705 39.747 1.00 0.00 C -ATOM 3616 C ALA H 210 13.990 26.623 40.176 1.00 0.00 C -ATOM 3617 O ALA H 210 13.650 25.722 40.950 1.00 0.00 O -ATOM 3618 CB ALA H 210 13.182 28.938 40.634 1.00 0.00 C -ATOM 3619 H ALA H 210 11.319 26.506 40.468 1.00 0.00 H -ATOM 3620 HA ALA H 210 13.235 27.974 38.798 1.00 0.00 H -ATOM 3621 HB1 ALA H 210 14.051 28.882 41.124 1.00 0.00 H -ATOM 3622 HB2 ALA H 210 13.171 29.759 40.065 1.00 0.00 H -ATOM 3623 HB3 ALA H 210 12.430 28.975 41.290 1.00 0.00 H -ATOM 3624 N GLY H 211 15.199 26.711 39.646 1.00 0.00 N -ATOM 3625 CA GLY H 211 16.217 25.745 39.979 1.00 0.00 C -ATOM 3626 C GLY H 211 17.093 25.494 38.783 1.00 0.00 C -ATOM 3627 O GLY H 211 16.819 25.967 37.676 1.00 0.00 O -ATOM 3628 H GLY H 211 15.339 27.505 38.998 1.00 0.00 H -ATOM 3629 HA2 GLY H 211 16.776 26.091 40.741 1.00 0.00 H -ATOM 3630 HA3 GLY H 211 15.785 24.883 40.268 1.00 0.00 H -ATOM 3631 N TYR H 212 18.185 24.793 39.022 1.00 0.00 N -ATOM 3632 CA TYR H 212 19.096 24.439 37.964 1.00 0.00 C -ATOM 3633 C TYR H 212 18.651 23.144 37.304 1.00 0.00 C -ATOM 3634 O TYR H 212 18.006 22.287 37.935 1.00 0.00 O -ATOM 3635 CB TYR H 212 20.506 24.290 38.519 1.00 0.00 C -ATOM 3636 CG TYR H 212 21.079 25.584 39.032 1.00 0.00 C -ATOM 3637 CD1 TYR H 212 21.625 26.521 38.150 1.00 0.00 C -ATOM 3638 CD2 TYR H 212 21.088 25.873 40.397 1.00 0.00 C -ATOM 3639 CE1 TYR H 212 22.166 27.719 38.616 1.00 0.00 C -ATOM 3640 CE2 TYR H 212 21.627 27.066 40.875 1.00 0.00 C -ATOM 3641 CZ TYR H 212 22.163 27.983 39.978 1.00 0.00 C -ATOM 3642 OH TYR H 212 22.692 29.166 40.437 1.00 0.00 O -ATOM 3643 H TYR H 212 18.324 24.527 40.019 1.00 0.00 H -ATOM 3644 HA TYR H 212 19.080 25.164 37.267 1.00 0.00 H -ATOM 3645 HB2 TYR H 212 20.480 23.638 39.271 1.00 0.00 H -ATOM 3646 HB3 TYR H 212 21.096 23.954 37.791 1.00 0.00 H -ATOM 3647 HD1 TYR H 212 21.629 26.331 37.169 1.00 0.00 H -ATOM 3648 HD2 TYR H 212 20.702 25.217 41.041 1.00 0.00 H -ATOM 3649 HE1 TYR H 212 22.550 28.380 37.974 1.00 0.00 H -ATOM 3650 HE2 TYR H 212 21.629 27.260 41.853 1.00 0.00 H -ATOM 3651 HH TYR H 212 22.182 29.463 41.242 1.00 0.00 H -ATOM 3652 N LYS H 213 18.917 23.063 36.006 1.00 0.00 N -ATOM 3653 CA LYS H 213 18.662 21.873 35.202 1.00 0.00 C -ATOM 3654 C LYS H 213 19.809 20.915 35.493 1.00 0.00 C -ATOM 3655 O LYS H 213 20.900 21.349 35.876 1.00 0.00 O -ATOM 3656 CB LYS H 213 18.614 22.260 33.724 1.00 0.00 C -ATOM 3657 CG LYS H 213 17.420 23.139 33.426 1.00 0.00 C -ATOM 3658 CD LYS H 213 17.526 23.885 32.122 1.00 0.00 C -ATOM 3659 CE LYS H 213 16.303 24.769 31.946 1.00 0.00 C -ATOM 3660 NZ LYS H 213 16.507 25.792 30.895 1.00 0.00 N -ATOM 3661 H LYS H 213 19.333 23.941 35.600 1.00 0.00 H -ATOM 3662 HA LYS H 213 17.814 21.458 35.494 1.00 0.00 H -ATOM 3663 HB2 LYS H 213 19.438 22.759 33.507 1.00 0.00 H -ATOM 3664 HB3 LYS H 213 18.541 21.432 33.189 1.00 0.00 H -ATOM 3665 HG2 LYS H 213 16.587 22.563 33.407 1.00 0.00 H -ATOM 3666 HG3 LYS H 213 17.310 23.808 34.178 1.00 0.00 H -ATOM 3667 HD2 LYS H 213 18.329 24.460 32.137 1.00 0.00 H -ATOM 3668 HD3 LYS H 213 17.557 23.239 31.375 1.00 0.00 H -ATOM 3669 HE2 LYS H 213 15.519 24.191 31.700 1.00 0.00 H -ATOM 3670 HE3 LYS H 213 16.104 25.225 32.819 1.00 0.00 H -ATOM 3671 HZ1 LYS H 213 15.652 26.288 30.739 1.00 0.00 H -ATOM 3672 HZ2 LYS H 213 17.215 26.436 31.187 1.00 0.00 H -ATOM 3673 HZ3 LYS H 213 16.793 25.347 30.045 1.00 0.00 H -ATOM 3674 N PRO H 214 19.581 19.603 35.330 1.00 0.00 N -ATOM 3675 CA PRO H 214 20.590 18.571 35.599 1.00 0.00 C -ATOM 3676 C PRO H 214 21.963 18.814 34.968 1.00 0.00 C -ATOM 3677 O PRO H 214 22.994 18.582 35.601 1.00 0.00 O -ATOM 3678 CB PRO H 214 19.934 17.310 35.044 1.00 0.00 C -ATOM 3679 CG PRO H 214 18.483 17.566 35.283 1.00 0.00 C -ATOM 3680 CD PRO H 214 18.335 18.993 34.829 1.00 0.00 C -ATOM 3681 HA PRO H 214 20.687 18.427 36.611 1.00 0.00 H -ATOM 3682 HB2 PRO H 214 20.124 17.210 34.071 1.00 0.00 H -ATOM 3683 HB3 PRO H 214 20.242 16.502 35.538 1.00 0.00 H -ATOM 3684 HG2 PRO H 214 17.923 16.958 34.735 1.00 0.00 H -ATOM 3685 HG3 PRO H 214 18.263 17.474 36.246 1.00 0.00 H -ATOM 3686 HD2 PRO H 214 18.287 19.058 33.838 1.00 0.00 H -ATOM 3687 HD3 PRO H 214 17.541 19.428 35.242 1.00 0.00 H -ATOM 3688 N ASP H 215 21.970 19.304 33.732 1.00 0.00 N -ATOM 3689 CA ASP H 215 23.213 19.517 32.991 1.00 0.00 C -ATOM 3690 C ASP H 215 24.037 20.708 33.464 1.00 0.00 C -ATOM 3691 O ASP H 215 25.261 20.692 33.365 1.00 0.00 O -ATOM 3692 CB ASP H 215 22.918 19.663 31.494 1.00 0.00 C -ATOM 3693 CG ASP H 215 22.011 20.842 31.186 1.00 0.00 C -ATOM 3694 OD1 ASP H 215 20.779 20.709 31.363 1.00 0.00 O -ATOM 3695 OD2 ASP H 215 22.528 21.902 30.770 1.00 0.00 O -ATOM 3696 H ASP H 215 21.030 19.520 33.343 1.00 0.00 H -ATOM 3697 HA ASP H 215 23.787 18.685 33.130 1.00 0.00 H -ATOM 3698 HB2 ASP H 215 23.782 19.794 31.023 1.00 0.00 H -ATOM 3699 HB3 ASP H 215 22.475 18.830 31.186 1.00 0.00 H -ATOM 3700 N GLU H 216 23.367 21.713 34.020 1.00 0.00 N -ATOM 3701 CA GLU H 216 24.013 22.959 34.420 1.00 0.00 C -ATOM 3702 C GLU H 216 25.095 22.850 35.504 1.00 0.00 C -ATOM 3703 O GLU H 216 25.809 23.821 35.763 1.00 0.00 O -ATOM 3704 CB GLU H 216 22.960 24.004 34.813 1.00 0.00 C -ATOM 3705 CG GLU H 216 21.916 24.273 33.728 1.00 0.00 C -ATOM 3706 CD GLU H 216 21.070 25.512 33.998 1.00 0.00 C -ATOM 3707 OE1 GLU H 216 20.052 25.412 34.712 1.00 0.00 O -ATOM 3708 OE2 GLU H 216 21.415 26.591 33.474 1.00 0.00 O -ATOM 3709 H GLU H 216 22.346 21.535 34.145 1.00 0.00 H -ATOM 3710 HA GLU H 216 24.424 23.408 33.589 1.00 0.00 H -ATOM 3711 HB2 GLU H 216 22.484 23.667 35.604 1.00 0.00 H -ATOM 3712 HB3 GLU H 216 23.427 24.849 34.990 1.00 0.00 H -ATOM 3713 HG2 GLU H 216 22.388 24.416 32.878 1.00 0.00 H -ATOM 3714 HG3 GLU H 216 21.307 23.502 33.689 1.00 0.00 H -ATOM 3715 N GLY H 217 25.204 21.697 36.158 1.00 0.00 N -ATOM 3716 CA GLY H 217 26.264 21.511 37.134 1.00 0.00 C -ATOM 3717 C GLY H 217 26.020 22.064 38.527 1.00 0.00 C -ATOM 3718 O GLY H 217 26.407 21.433 39.512 1.00 0.00 O -ATOM 3719 H GLY H 217 24.502 20.984 35.920 1.00 0.00 H -ATOM 3720 HA2 GLY H 217 26.473 20.501 37.210 1.00 0.00 H -ATOM 3721 HA3 GLY H 217 27.136 21.924 36.762 1.00 0.00 H -ATOM 3722 N LYS H 218 25.415 23.246 38.622 1.00 0.00 N -ATOM 3723 CA LYS H 218 25.107 23.838 39.920 1.00 0.00 C -ATOM 3724 C LYS H 218 23.817 23.249 40.488 1.00 0.00 C -ATOM 3725 O LYS H 218 22.936 22.828 39.728 1.00 0.00 O -ATOM 3726 CB LYS H 218 25.002 25.358 39.799 1.00 0.00 C -ATOM 3727 CG LYS H 218 26.322 26.026 39.475 1.00 0.00 C -ATOM 3728 CD LYS H 218 26.182 27.530 39.358 1.00 0.00 C -ATOM 3729 CE LYS H 218 27.528 28.174 39.051 1.00 0.00 C -ATOM 3730 NZ LYS H 218 27.414 29.634 38.786 1.00 0.00 N -ATOM 3731 H LYS H 218 25.188 23.696 37.717 1.00 0.00 H -ATOM 3732 HA LYS H 218 25.859 23.638 40.557 1.00 0.00 H -ATOM 3733 HB2 LYS H 218 24.354 25.568 39.072 1.00 0.00 H -ATOM 3734 HB3 LYS H 218 24.670 25.716 40.667 1.00 0.00 H -ATOM 3735 HG2 LYS H 218 26.982 25.817 40.202 1.00 0.00 H -ATOM 3736 HG3 LYS H 218 26.669 25.664 38.606 1.00 0.00 H -ATOM 3737 HD2 LYS H 218 25.556 27.742 38.618 1.00 0.00 H -ATOM 3738 HD3 LYS H 218 25.848 27.894 40.218 1.00 0.00 H -ATOM 3739 HE2 LYS H 218 28.143 28.028 39.834 1.00 0.00 H -ATOM 3740 HE3 LYS H 218 27.927 27.723 38.245 1.00 0.00 H -ATOM 3741 HZ1 LYS H 218 27.281 30.118 39.650 1.00 0.00 H -ATOM 3742 HZ2 LYS H 218 28.251 29.958 38.346 1.00 0.00 H -ATOM 3743 HZ3 LYS H 218 26.634 29.802 38.184 1.00 0.00 H -ATOM 3744 N ARG H 219 23.723 23.193 41.816 1.00 0.00 N -ATOM 3745 CA ARG H 219 22.561 22.635 42.508 1.00 0.00 C -ATOM 3746 C ARG H 219 21.934 23.657 43.463 1.00 0.00 C -ATOM 3747 O ARG H 219 22.389 24.795 43.567 1.00 0.00 O -ATOM 3748 CB ARG H 219 22.967 21.396 43.320 1.00 0.00 C -ATOM 3749 CG ARG H 219 23.787 20.353 42.566 1.00 0.00 C -ATOM 3750 CD ARG H 219 23.869 19.035 43.339 1.00 0.00 C -ATOM 3751 NE ARG H 219 22.572 18.365 43.408 1.00 0.00 N -ATOM 3752 CZ ARG H 219 21.960 17.809 42.365 1.00 0.00 C -ATOM 3753 NH1 ARG H 219 22.549 17.783 41.180 1.00 0.00 N -ATOM 3754 NH2 ARG H 219 20.730 17.335 42.491 1.00 0.00 N -ATOM 3755 H ARG H 219 24.552 23.582 42.322 1.00 0.00 H -ATOM 3756 HA ARG H 219 21.870 22.373 41.823 1.00 0.00 H -ATOM 3757 HB2 ARG H 219 23.507 21.703 44.105 1.00 0.00 H -ATOM 3758 HB3 ARG H 219 22.132 20.952 43.647 1.00 0.00 H -ATOM 3759 HG2 ARG H 219 23.361 20.168 41.686 1.00 0.00 H -ATOM 3760 HG3 ARG H 219 24.714 20.690 42.435 1.00 0.00 H -ATOM 3761 HD2 ARG H 219 24.521 18.447 42.872 1.00 0.00 H -ATOM 3762 HD3 ARG H 219 24.185 19.241 44.259 1.00 0.00 H -ATOM 3763 HE ARG H 219 22.112 18.321 44.302 1.00 0.00 H -ATOM 3764 HH11 ARG H 219 23.464 18.158 41.050 1.00 0.00 H -ATOM 3765 HH12 ARG H 219 22.068 17.376 40.393 1.00 0.00 H -ATOM 3766 HH21 ARG H 219 20.270 17.380 43.383 1.00 0.00 H -ATOM 3767 HH22 ARG H 219 20.260 16.934 41.708 1.00 0.00 H -ATOM 3768 N GLY H 220 20.907 23.235 44.187 1.00 0.00 N -ATOM 3769 CA GLY H 220 20.279 24.109 45.155 1.00 0.00 C -ATOM 3770 C GLY H 220 18.771 24.007 45.093 1.00 0.00 C -ATOM 3771 O GLY H 220 18.199 23.876 44.011 1.00 0.00 O -ATOM 3772 H GLY H 220 20.608 22.263 44.003 1.00 0.00 H -ATOM 3773 HA2 GLY H 220 20.593 23.865 46.084 1.00 0.00 H -ATOM 3774 HA3 GLY H 220 20.557 25.065 44.978 1.00 0.00 H -ATOM 3775 N ASP H 221 18.125 24.074 46.248 1.00 0.00 N -ATOM 3776 CA ASP H 221 16.676 23.994 46.306 1.00 0.00 C -ATOM 3777 C ASP H 221 16.243 24.301 47.734 1.00 0.00 C -ATOM 3778 O ASP H 221 17.062 24.313 48.657 1.00 0.00 O -ATOM 3779 CB ASP H 221 16.213 22.580 45.908 1.00 0.00 C -ATOM 3780 CG ASP H 221 14.698 22.474 45.691 1.00 0.00 C -ATOM 3781 OD1 ASP H 221 14.018 23.510 45.545 1.00 0.00 O -ATOM 3782 OD2 ASP H 221 14.176 21.337 45.649 1.00 0.00 O -ATOM 3783 H ASP H 221 18.729 24.186 47.083 1.00 0.00 H -ATOM 3784 HA ASP H 221 16.311 24.720 45.728 1.00 0.00 H -ATOM 3785 HB2 ASP H 221 16.670 22.335 45.061 1.00 0.00 H -ATOM 3786 HB3 ASP H 221 16.471 21.956 46.636 1.00 0.00 H -ATOM 3787 N ALA H 222 14.971 24.639 47.893 1.00 0.00 N -ATOM 3788 CA ALA H 222 14.376 24.763 49.205 1.00 0.00 C -ATOM 3789 C ALA H 222 14.097 23.329 49.650 1.00 0.00 C -ATOM 3790 O ALA H 222 14.207 22.393 48.855 1.00 0.00 O -ATOM 3791 CB ALA H 222 13.080 25.542 49.120 1.00 0.00 C -ATOM 3792 H ALA H 222 14.451 24.803 47.006 1.00 0.00 H -ATOM 3793 HA ALA H 222 15.027 25.164 49.827 1.00 0.00 H -ATOM 3794 HB1 ALA H 222 12.647 25.381 48.232 1.00 0.00 H -ATOM 3795 HB2 ALA H 222 12.460 25.246 49.848 1.00 0.00 H -ATOM 3796 HB3 ALA H 222 13.266 26.520 49.223 1.00 0.00 H -ATOM 3797 N CYS H 223 13.715 23.158 50.905 1.00 0.00 N -ATOM 3798 CA CYS H 223 13.423 21.834 51.434 1.00 0.00 C -ATOM 3799 C CYS H 223 12.468 22.008 52.604 1.00 0.00 C -ATOM 3800 O CYS H 223 11.999 23.126 52.852 1.00 0.00 O -ATOM 3801 CB CYS H 223 14.719 21.142 51.872 1.00 0.00 C -ATOM 3802 SG CYS H 223 14.590 19.326 51.976 1.00 0.00 S -ATOM 3803 H CYS H 223 13.643 24.028 51.466 1.00 0.00 H -ATOM 3804 HA CYS H 223 12.960 21.306 50.730 1.00 0.00 H -ATOM 3805 HB2 CYS H 223 15.430 21.363 51.212 1.00 0.00 H -ATOM 3806 HB3 CYS H 223 14.966 21.485 52.773 1.00 0.00 H -ATOM 3807 N GLU H 224 12.171 20.926 53.321 1.00 0.00 N -ATOM 3808 CA GLU H 224 11.221 21.005 54.423 1.00 0.00 C -ATOM 3809 C GLU H 224 11.661 22.063 55.433 1.00 0.00 C -ATOM 3810 O GLU H 224 12.839 22.164 55.757 1.00 0.00 O -ATOM 3811 CB GLU H 224 11.058 19.638 55.095 1.00 0.00 C -ATOM 3812 CG GLU H 224 9.978 19.617 56.181 1.00 0.00 C -ATOM 3813 CD GLU H 224 9.554 18.212 56.601 1.00 0.00 C -ATOM 3814 OE1 GLU H 224 10.023 17.215 55.999 1.00 0.00 O -ATOM 3815 OE2 GLU H 224 8.726 18.108 57.533 1.00 0.00 O -ATOM 3816 H GLU H 224 12.655 20.062 53.036 1.00 0.00 H -ATOM 3817 HA GLU H 224 10.309 21.239 54.071 1.00 0.00 H -ATOM 3818 HB2 GLU H 224 10.794 18.993 54.405 1.00 0.00 H -ATOM 3819 HB3 GLU H 224 11.909 19.408 55.523 1.00 0.00 H -ATOM 3820 HG2 GLU H 224 10.338 20.068 56.979 1.00 0.00 H -ATOM 3821 HG3 GLU H 224 9.179 20.074 55.829 1.00 0.00 H -ATOM 3822 N GLY H 225 10.714 22.873 55.894 1.00 0.00 N -ATOM 3823 CA GLY H 225 11.028 23.931 56.839 1.00 0.00 C -ATOM 3824 C GLY H 225 11.228 25.280 56.174 1.00 0.00 C -ATOM 3825 O GLY H 225 11.207 26.306 56.848 1.00 0.00 O -ATOM 3826 H GLY H 225 9.763 22.687 55.530 1.00 0.00 H -ATOM 3827 HA2 GLY H 225 10.279 24.004 57.523 1.00 0.00 H -ATOM 3828 HA3 GLY H 225 11.870 23.684 57.352 1.00 0.00 H -ATOM 3829 N ASP H 226 11.422 25.280 54.857 1.00 0.00 N -ATOM 3830 CA ASP H 226 11.611 26.513 54.092 1.00 0.00 C -ATOM 3831 C ASP H 226 10.327 27.108 53.518 1.00 0.00 C -ATOM 3832 O ASP H 226 10.325 28.269 53.103 1.00 0.00 O -ATOM 3833 CB ASP H 226 12.599 26.292 52.946 1.00 0.00 C -ATOM 3834 CG ASP H 226 14.004 26.018 53.428 1.00 0.00 C -ATOM 3835 OD1 ASP H 226 14.461 26.697 54.369 1.00 0.00 O -ATOM 3836 OD2 ASP H 226 14.672 25.141 52.847 1.00 0.00 O -ATOM 3837 H ASP H 226 11.428 24.333 54.420 1.00 0.00 H -ATOM 3838 HA ASP H 226 11.996 27.205 54.735 1.00 0.00 H -ATOM 3839 HB2 ASP H 226 12.283 25.512 52.415 1.00 0.00 H -ATOM 3840 HB3 ASP H 226 12.605 27.112 52.384 1.00 0.00 H -ATOM 3841 N SER H 227 9.253 26.321 53.475 1.00 0.00 N -ATOM 3842 CA SER H 227 7.968 26.771 52.926 1.00 0.00 C -ATOM 3843 C SER H 227 7.559 28.102 53.535 1.00 0.00 C -ATOM 3844 O SER H 227 7.822 28.343 54.713 1.00 0.00 O -ATOM 3845 CB SER H 227 6.847 25.760 53.232 1.00 0.00 C -ATOM 3846 OG SER H 227 7.071 24.503 52.627 1.00 0.00 O -ATOM 3847 H SER H 227 9.400 25.365 53.861 1.00 0.00 H -ATOM 3848 HA SER H 227 8.086 26.902 51.936 1.00 0.00 H -ATOM 3849 HB2 SER H 227 6.791 25.642 54.224 1.00 0.00 H -ATOM 3850 HB3 SER H 227 5.983 26.137 52.895 1.00 0.00 H -ATOM 3851 HG SER H 227 6.599 24.466 51.747 1.00 0.00 H -ATOM 3852 N GLY H 228 6.877 28.931 52.747 1.00 0.00 N -ATOM 3853 CA GLY H 228 6.401 30.212 53.232 1.00 0.00 C -ATOM 3854 C GLY H 228 7.455 31.298 53.146 1.00 0.00 C -ATOM 3855 O GLY H 228 7.127 32.472 53.250 1.00 0.00 O -ATOM 3856 H GLY H 228 6.723 28.584 51.782 1.00 0.00 H -ATOM 3857 HA2 GLY H 228 5.586 30.494 52.695 1.00 0.00 H -ATOM 3858 HA3 GLY H 228 6.099 30.116 54.197 1.00 0.00 H -ATOM 3859 N GLY H 229 8.713 30.907 52.968 1.00 0.00 N -ATOM 3860 CA GLY H 229 9.799 31.862 52.882 1.00 0.00 C -ATOM 3861 C GLY H 229 9.787 32.651 51.583 1.00 0.00 C -ATOM 3862 O GLY H 229 9.110 32.265 50.620 1.00 0.00 O -ATOM 3863 H GLY H 229 8.842 29.878 52.898 1.00 0.00 H -ATOM 3864 HA2 GLY H 229 9.744 32.509 53.663 1.00 0.00 H -ATOM 3865 HA3 GLY H 229 10.686 31.374 52.965 1.00 0.00 H -ATOM 3866 N PRO H 230 10.578 33.733 51.505 1.00 0.00 N -ATOM 3867 CA PRO H 230 10.627 34.595 50.319 1.00 0.00 C -ATOM 3868 C PRO H 230 11.563 34.180 49.197 1.00 0.00 C -ATOM 3869 O PRO H 230 12.673 33.701 49.436 1.00 0.00 O -ATOM 3870 CB PRO H 230 11.069 35.933 50.917 1.00 0.00 C -ATOM 3871 CG PRO H 230 12.051 35.500 51.971 1.00 0.00 C -ATOM 3872 CD PRO H 230 11.346 34.318 52.621 1.00 0.00 C -ATOM 3873 HA PRO H 230 9.669 34.735 49.951 1.00 0.00 H -ATOM 3874 HB2 PRO H 230 11.512 36.499 50.232 1.00 0.00 H -ATOM 3875 HB3 PRO H 230 10.301 36.411 51.324 1.00 0.00 H -ATOM 3876 HG2 PRO H 230 12.906 35.215 51.558 1.00 0.00 H -ATOM 3877 HG3 PRO H 230 12.200 36.225 52.630 1.00 0.00 H -ATOM 3878 HD2 PRO H 230 12.004 33.661 52.980 1.00 0.00 H -ATOM 3879 HD3 PRO H 230 10.736 34.621 53.350 1.00 0.00 H -ATOM 3880 N PHE H 231 11.105 34.364 47.960 1.00 0.00 N -ATOM 3881 CA PHE H 231 11.988 34.273 46.792 1.00 0.00 C -ATOM 3882 C PHE H 231 12.105 35.751 46.378 1.00 0.00 C -ATOM 3883 O PHE H 231 11.103 36.389 46.046 1.00 0.00 O -ATOM 3884 CB PHE H 231 11.327 33.429 45.690 1.00 0.00 C -ATOM 3885 CG PHE H 231 12.103 33.384 44.400 1.00 0.00 C -ATOM 3886 CD1 PHE H 231 11.939 34.382 43.439 1.00 0.00 C -ATOM 3887 CD2 PHE H 231 12.962 32.327 44.123 1.00 0.00 C -ATOM 3888 CE1 PHE H 231 12.618 34.328 42.210 1.00 0.00 C -ATOM 3889 CE2 PHE H 231 13.650 32.259 42.899 1.00 0.00 C -ATOM 3890 CZ PHE H 231 13.476 33.260 41.940 1.00 0.00 C -ATOM 3891 H PHE H 231 10.092 34.573 47.894 1.00 0.00 H -ATOM 3892 HA PHE H 231 12.865 34.007 47.115 1.00 0.00 H -ATOM 3893 HB2 PHE H 231 11.243 32.504 46.030 1.00 0.00 H -ATOM 3894 HB3 PHE H 231 10.440 33.824 45.501 1.00 0.00 H -ATOM 3895 HD1 PHE H 231 11.333 35.151 43.619 1.00 0.00 H -ATOM 3896 HD2 PHE H 231 13.098 31.604 44.797 1.00 0.00 H -ATOM 3897 HE1 PHE H 231 12.479 35.056 41.538 1.00 0.00 H -ATOM 3898 HE2 PHE H 231 14.268 31.481 42.721 1.00 0.00 H -ATOM 3899 HZ PHE H 231 13.958 33.216 41.072 1.00 0.00 H -ATOM 3900 N VAL H 232 13.298 36.323 46.492 1.00 0.00 N -ATOM 3901 CA VAL H 232 13.468 37.753 46.233 1.00 0.00 C -ATOM 3902 C VAL H 232 14.430 38.010 45.093 1.00 0.00 C -ATOM 3903 O VAL H 232 15.285 37.177 44.788 1.00 0.00 O -ATOM 3904 CB VAL H 232 13.979 38.539 47.501 1.00 0.00 C -ATOM 3905 CG1 VAL H 232 13.012 38.369 48.652 1.00 0.00 C -ATOM 3906 CG2 VAL H 232 15.379 38.080 47.910 1.00 0.00 C -ATOM 3907 H VAL H 232 14.067 35.695 46.769 1.00 0.00 H -ATOM 3908 HA VAL H 232 12.566 38.130 45.976 1.00 0.00 H -ATOM 3909 HB VAL H 232 13.991 39.500 47.254 1.00 0.00 H -ATOM 3910 HG11 VAL H 232 12.083 38.587 48.349 1.00 0.00 H -ATOM 3911 HG12 VAL H 232 13.038 37.423 48.979 1.00 0.00 H -ATOM 3912 HG13 VAL H 232 13.266 38.983 49.401 1.00 0.00 H -ATOM 3913 HG21 VAL H 232 15.504 37.129 47.634 1.00 0.00 H -ATOM 3914 HG22 VAL H 232 16.057 38.657 47.457 1.00 0.00 H -ATOM 3915 HG23 VAL H 232 15.472 38.160 48.901 1.00 0.00 H -ATOM 3916 N MET H 233 14.287 39.182 44.477 1.00 0.00 N -ATOM 3917 CA MET H 233 15.173 39.619 43.402 1.00 0.00 C -ATOM 3918 C MET H 233 15.520 41.080 43.661 1.00 0.00 C -ATOM 3919 O MET H 233 14.716 41.825 44.220 1.00 0.00 O -ATOM 3920 CB MET H 233 14.476 39.480 42.037 1.00 0.00 C -ATOM 3921 CG MET H 233 14.121 38.040 41.669 1.00 0.00 C -ATOM 3922 SD MET H 233 13.215 37.838 40.113 1.00 0.00 S -ATOM 3923 CE MET H 233 14.556 37.552 39.027 1.00 0.00 C -ATOM 3924 H MET H 233 13.490 39.758 44.828 1.00 0.00 H -ATOM 3925 HA MET H 233 16.011 39.088 43.451 1.00 0.00 H -ATOM 3926 HB2 MET H 233 13.629 40.023 42.048 1.00 0.00 H -ATOM 3927 HB3 MET H 233 15.082 39.849 41.324 1.00 0.00 H -ATOM 3928 HG2 MET H 233 14.999 37.488 41.652 1.00 0.00 H -ATOM 3929 HG3 MET H 233 13.585 37.630 42.457 1.00 0.00 H -ATOM 3930 HE1 MET H 233 14.554 38.222 38.273 1.00 0.00 H -ATOM 3931 HE2 MET H 233 15.434 37.632 39.516 1.00 0.00 H -ATOM 3932 HE3 MET H 233 14.501 36.628 38.627 1.00 0.00 H -ATOM 3933 N LYS H 234 16.725 41.481 43.286 1.00 0.00 N -ATOM 3934 CA LYS H 234 17.141 42.870 43.458 1.00 0.00 C -ATOM 3935 C LYS H 234 16.958 43.608 42.137 1.00 0.00 C -ATOM 3936 O LYS H 234 17.504 43.197 41.118 1.00 0.00 O -ATOM 3937 CB LYS H 234 18.608 42.946 43.906 1.00 0.00 C -ATOM 3938 CG LYS H 234 19.061 44.361 44.224 1.00 0.00 C -ATOM 3939 CD LYS H 234 20.435 44.397 44.857 1.00 0.00 C -ATOM 3940 CE LYS H 234 20.769 45.825 45.249 1.00 0.00 C -ATOM 3941 NZ LYS H 234 22.054 45.960 45.983 1.00 0.00 N -ATOM 3942 H LYS H 234 17.328 40.749 42.874 1.00 0.00 H -ATOM 3943 HA LYS H 234 16.563 43.300 44.150 1.00 0.00 H -ATOM 3944 HB2 LYS H 234 18.711 42.390 44.723 1.00 0.00 H -ATOM 3945 HB3 LYS H 234 19.174 42.590 43.170 1.00 0.00 H -ATOM 3946 HG2 LYS H 234 19.080 44.895 43.373 1.00 0.00 H -ATOM 3947 HG3 LYS H 234 18.400 44.781 44.853 1.00 0.00 H -ATOM 3948 HD2 LYS H 234 20.432 43.838 45.670 1.00 0.00 H -ATOM 3949 HD3 LYS H 234 21.103 44.084 44.202 1.00 0.00 H -ATOM 3950 HE2 LYS H 234 20.807 46.392 44.411 1.00 0.00 H -ATOM 3951 HE3 LYS H 234 20.020 46.188 45.827 1.00 0.00 H -ATOM 3952 HZ1 LYS H 234 22.168 45.181 46.600 1.00 0.00 H -ATOM 3953 HZ2 LYS H 234 22.810 45.982 45.329 1.00 0.00 H -ATOM 3954 HZ3 LYS H 234 22.047 46.808 46.513 1.00 0.00 H -ATOM 3955 N SER H 235 16.153 44.662 42.146 1.00 0.00 N -ATOM 3956 CA SER H 235 15.930 45.443 40.942 1.00 0.00 C -ATOM 3957 C SER H 235 17.176 46.210 40.526 1.00 0.00 C -ATOM 3958 O SER H 235 17.761 46.946 41.330 1.00 0.00 O -ATOM 3959 CB SER H 235 14.782 46.426 41.142 1.00 0.00 C -ATOM 3960 OG SER H 235 14.744 47.379 40.090 1.00 0.00 O -ATOM 3961 H SER H 235 15.712 44.871 43.059 1.00 0.00 H -ATOM 3962 HA SER H 235 15.695 44.806 40.193 1.00 0.00 H -ATOM 3963 HB2 SER H 235 13.924 45.924 41.153 1.00 0.00 H -ATOM 3964 HB3 SER H 235 14.913 46.904 42.005 1.00 0.00 H -ATOM 3965 HG SER H 235 13.794 47.583 39.861 1.00 0.00 H -ATOM 3966 N PRO H 236 17.612 46.042 39.262 1.00 0.00 N -ATOM 3967 CA PRO H 236 18.790 46.769 38.773 1.00 0.00 C -ATOM 3968 C PRO H 236 18.462 48.245 38.466 1.00 0.00 C -ATOM 3969 O PRO H 236 19.357 49.059 38.244 1.00 0.00 O -ATOM 3970 CB PRO H 236 19.175 45.982 37.518 1.00 0.00 C -ATOM 3971 CG PRO H 236 17.858 45.482 37.017 1.00 0.00 C -ATOM 3972 CD PRO H 236 17.156 45.045 38.273 1.00 0.00 C -ATOM 3973 HA PRO H 236 19.549 46.709 39.433 1.00 0.00 H -ATOM 3974 HB2 PRO H 236 19.610 46.577 36.847 1.00 0.00 H -ATOM 3975 HB3 PRO H 236 19.782 45.226 37.747 1.00 0.00 H -ATOM 3976 HG2 PRO H 236 17.355 46.211 36.561 1.00 0.00 H -ATOM 3977 HG3 PRO H 236 17.988 44.715 36.394 1.00 0.00 H -ATOM 3978 HD2 PRO H 236 16.165 45.082 38.171 1.00 0.00 H -ATOM 3979 HD3 PRO H 236 17.434 44.127 38.549 1.00 0.00 H -ATOM 3980 N PHE H 237 17.181 48.595 38.518 1.00 0.00 N -ATOM 3981 CA PHE H 237 16.734 49.953 38.234 1.00 0.00 C -ATOM 3982 C PHE H 237 16.773 50.879 39.443 1.00 0.00 C -ATOM 3983 O PHE H 237 17.211 52.021 39.328 1.00 0.00 O -ATOM 3984 CB PHE H 237 15.321 49.927 37.650 1.00 0.00 C -ATOM 3985 CG PHE H 237 15.173 48.994 36.487 1.00 0.00 C -ATOM 3986 CD1 PHE H 237 15.740 49.304 35.253 1.00 0.00 C -ATOM 3987 CD2 PHE H 237 14.491 47.789 36.629 1.00 0.00 C -ATOM 3988 CE1 PHE H 237 15.631 48.426 34.176 1.00 0.00 C -ATOM 3989 CE2 PHE H 237 14.376 46.903 35.557 1.00 0.00 C -ATOM 3990 CZ PHE H 237 14.950 47.225 34.329 1.00 0.00 C -ATOM 3991 H PHE H 237 16.531 47.822 38.777 1.00 0.00 H -ATOM 3992 HA PHE H 237 17.381 50.339 37.550 1.00 0.00 H -ATOM 3993 HB2 PHE H 237 14.705 49.631 38.363 1.00 0.00 H -ATOM 3994 HB3 PHE H 237 15.105 50.840 37.342 1.00 0.00 H -ATOM 3995 HD1 PHE H 237 16.231 50.161 35.134 1.00 0.00 H -ATOM 3996 HD2 PHE H 237 14.079 47.554 37.508 1.00 0.00 H -ATOM 3997 HE1 PHE H 237 16.046 48.670 33.294 1.00 0.00 H -ATOM 3998 HE2 PHE H 237 13.876 46.034 35.677 1.00 0.00 H -ATOM 3999 HZ PHE H 237 14.873 46.594 33.559 1.00 0.00 H -ATOM 4000 N ASN H 238 16.259 50.417 40.581 1.00 0.00 N -ATOM 4001 CA ASN H 238 16.268 51.242 41.783 1.00 0.00 C -ATOM 4002 C ASN H 238 17.022 50.634 42.957 1.00 0.00 C -ATOM 4003 O ASN H 238 17.005 51.185 44.059 1.00 0.00 O -ATOM 4004 CB ASN H 238 14.847 51.607 42.205 1.00 0.00 C -ATOM 4005 CG ASN H 238 13.987 50.394 42.545 1.00 0.00 C -ATOM 4006 OD1 ASN H 238 14.509 49.291 42.683 1.00 0.00 O -ATOM 4007 ND2 ASN H 238 12.686 50.586 42.701 1.00 0.00 N -ATOM 4008 H ASN H 238 15.871 49.465 40.537 1.00 0.00 H -ATOM 4009 HA ASN H 238 16.744 52.111 41.544 1.00 0.00 H -ATOM 4010 HB2 ASN H 238 14.895 52.193 43.012 1.00 0.00 H -ATOM 4011 HB3 ASN H 238 14.410 52.101 41.455 1.00 0.00 H -ATOM 4012 HD21 ASN H 238 12.315 51.516 42.585 1.00 0.00 H -ATOM 4013 HD22 ASN H 238 12.083 49.831 42.928 1.00 0.00 H -ATOM 4014 N ASN H 239 17.615 49.462 42.726 1.00 0.00 N -ATOM 4015 CA ASN H 239 18.431 48.748 43.714 1.00 0.00 C -ATOM 4016 C ASN H 239 17.709 48.275 44.982 1.00 0.00 C -ATOM 4017 O ASN H 239 18.328 48.085 46.022 1.00 0.00 O -ATOM 4018 CB ASN H 239 19.677 49.564 44.064 1.00 0.00 C -ATOM 4019 CG ASN H 239 20.530 49.853 42.844 1.00 0.00 C -ATOM 4020 H ASN H 239 17.446 49.085 41.758 1.00 0.00 H -ATOM 4021 HA ASN H 239 18.789 47.907 43.249 1.00 0.00 H -ATOM 4022 HB2 ASN H 239 19.386 50.427 44.461 1.00 0.00 H -ATOM 4023 HB3 ASN H 239 20.219 49.046 44.716 1.00 0.00 H -ATOM 4024 OD1 ASN H 239 21.273 48.991 42.373 1.00 0.00 O -ATOM 4025 ND2 ASN H 239 20.387 51.055 42.291 1.00 0.00 N -ATOM 4026 HD21 ASN H 239 19.745 51.712 42.690 1.00 0.00 H -ATOM 4027 HD22 ASN H 239 20.918 51.301 41.483 1.00 0.00 H -ATOM 4028 N ARG H 240 16.402 48.065 44.877 1.00 0.00 N -ATOM 4029 CA ARG H 240 15.617 47.555 45.991 1.00 0.00 C -ATOM 4030 C ARG H 240 15.354 46.068 45.814 1.00 0.00 C -ATOM 4031 O ARG H 240 15.317 45.569 44.686 1.00 0.00 O -ATOM 4032 CB ARG H 240 14.273 48.268 46.068 1.00 0.00 C -ATOM 4033 CG ARG H 240 14.364 49.728 46.394 1.00 0.00 C -ATOM 4034 CD ARG H 240 12.985 50.324 46.387 1.00 0.00 C -ATOM 4035 NE ARG H 240 13.032 51.768 46.564 1.00 0.00 N -ATOM 4036 CZ ARG H 240 12.662 52.405 47.669 1.00 0.00 C -ATOM 4037 NH1 ARG H 240 12.243 51.728 48.731 1.00 0.00 N -ATOM 4038 NH2 ARG H 240 12.675 53.731 47.695 1.00 0.00 N -ATOM 4039 H ARG H 240 15.997 48.293 43.947 1.00 0.00 H -ATOM 4040 HA ARG H 240 16.133 47.692 46.843 1.00 0.00 H -ATOM 4041 HB2 ARG H 240 13.819 48.168 45.182 1.00 0.00 H -ATOM 4042 HB3 ARG H 240 13.725 47.819 46.774 1.00 0.00 H -ATOM 4043 HG2 ARG H 240 14.754 49.849 47.298 1.00 0.00 H -ATOM 4044 HG3 ARG H 240 14.910 50.193 45.709 1.00 0.00 H -ATOM 4045 HD2 ARG H 240 12.554 50.115 45.514 1.00 0.00 H -ATOM 4046 HD3 ARG H 240 12.462 49.919 47.133 1.00 0.00 H -ATOM 4047 HE ARG H 240 13.370 52.326 45.793 1.00 0.00 H -ATOM 4048 HH11 ARG H 240 12.218 50.731 48.724 1.00 0.00 H -ATOM 4049 HH12 ARG H 240 11.948 52.225 49.554 1.00 0.00 H -ATOM 4050 HH21 ARG H 240 12.981 54.245 46.891 1.00 0.00 H -ATOM 4051 HH22 ARG H 240 12.381 54.220 48.516 1.00 0.00 H -ATOM 4052 N TRP H 241 15.156 45.369 46.925 1.00 0.00 N -ATOM 4053 CA TRP H 241 14.806 43.951 46.893 1.00 0.00 C -ATOM 4054 C TRP H 241 13.302 43.809 46.832 1.00 0.00 C -ATOM 4055 O TRP H 241 12.585 44.486 47.563 1.00 0.00 O -ATOM 4056 CB TRP H 241 15.349 43.231 48.129 1.00 0.00 C -ATOM 4057 CG TRP H 241 16.825 43.144 48.125 1.00 0.00 C -ATOM 4058 CD1 TRP H 241 17.697 44.067 48.614 1.00 0.00 C -ATOM 4059 CD2 TRP H 241 17.620 42.081 47.589 1.00 0.00 C -ATOM 4060 NE1 TRP H 241 18.983 43.646 48.415 1.00 0.00 N -ATOM 4061 CE2 TRP H 241 18.968 42.429 47.788 1.00 0.00 C -ATOM 4062 CE3 TRP H 241 17.321 40.866 46.957 1.00 0.00 C -ATOM 4063 CZ2 TRP H 241 20.029 41.608 47.381 1.00 0.00 C -ATOM 4064 CZ3 TRP H 241 18.371 40.048 46.549 1.00 0.00 C -ATOM 4065 CH2 TRP H 241 19.711 40.427 46.766 1.00 0.00 C -ATOM 4066 H TRP H 241 15.270 45.909 47.807 1.00 0.00 H -ATOM 4067 HA TRP H 241 15.187 43.564 46.052 1.00 0.00 H -ATOM 4068 HB2 TRP H 241 15.075 43.735 48.935 1.00 0.00 H -ATOM 4069 HB3 TRP H 241 14.989 42.310 48.143 1.00 0.00 H -ATOM 4070 HD1 TRP H 241 17.438 44.927 49.054 1.00 0.00 H -ATOM 4071 HE1 TRP H 241 19.809 44.146 48.684 1.00 0.00 H -ATOM 4072 HE3 TRP H 241 16.379 40.587 46.801 1.00 0.00 H -ATOM 4073 HZ2 TRP H 241 20.976 41.893 47.542 1.00 0.00 H -ATOM 4074 HZ3 TRP H 241 18.169 39.187 46.099 1.00 0.00 H -ATOM 4075 HH2 TRP H 241 20.436 39.810 46.459 1.00 0.00 H -ATOM 4076 N TYR H 242 12.824 42.955 45.935 1.00 0.00 N -ATOM 4077 CA TYR H 242 11.395 42.729 45.773 1.00 0.00 C -ATOM 4078 C TYR H 242 11.130 41.250 45.983 1.00 0.00 C -ATOM 4079 O TYR H 242 11.929 40.413 45.563 1.00 0.00 O -ATOM 4080 CB TYR H 242 10.953 43.094 44.353 1.00 0.00 C -ATOM 4081 CG TYR H 242 10.885 44.577 44.078 1.00 0.00 C -ATOM 4082 CD1 TYR H 242 12.020 45.286 43.686 1.00 0.00 C -ATOM 4083 CD2 TYR H 242 9.688 45.270 44.223 1.00 0.00 C -ATOM 4084 CE1 TYR H 242 11.964 46.656 43.448 1.00 0.00 C -ATOM 4085 CE2 TYR H 242 9.617 46.637 43.986 1.00 0.00 C -ATOM 4086 CZ TYR H 242 10.761 47.324 43.599 1.00 0.00 C -ATOM 4087 OH TYR H 242 10.704 48.683 43.367 1.00 0.00 O -ATOM 4088 H TYR H 242 13.549 42.469 45.367 1.00 0.00 H -ATOM 4089 HA TYR H 242 10.912 43.238 46.480 1.00 0.00 H -ATOM 4090 HB2 TYR H 242 11.601 42.685 43.711 1.00 0.00 H -ATOM 4091 HB3 TYR H 242 10.044 42.706 44.201 1.00 0.00 H -ATOM 4092 HD1 TYR H 242 12.890 44.804 43.574 1.00 0.00 H -ATOM 4093 HD2 TYR H 242 8.865 44.777 44.501 1.00 0.00 H -ATOM 4094 HE1 TYR H 242 12.786 47.151 43.169 1.00 0.00 H -ATOM 4095 HE2 TYR H 242 8.752 47.123 44.093 1.00 0.00 H -ATOM 4096 HH TYR H 242 10.349 49.138 44.181 1.00 0.00 H -ATOM 4097 N GLN H 243 10.026 40.923 46.640 1.00 0.00 N -ATOM 4098 CA GLN H 243 9.654 39.528 46.786 1.00 0.00 C -ATOM 4099 C GLN H 243 8.791 39.107 45.596 1.00 0.00 C -ATOM 4100 O GLN H 243 7.650 39.549 45.462 1.00 0.00 O -ATOM 4101 CB GLN H 243 8.899 39.284 48.091 1.00 0.00 C -ATOM 4102 CG GLN H 243 8.559 37.805 48.265 1.00 0.00 C -ATOM 4103 CD GLN H 243 7.995 37.482 49.619 1.00 0.00 C -ATOM 4104 H GLN H 243 9.484 41.711 47.018 1.00 0.00 H -ATOM 4105 HA GLN H 243 10.488 38.975 46.766 1.00 0.00 H -ATOM 4106 HB2 GLN H 243 9.468 39.561 48.851 1.00 0.00 H -ATOM 4107 HB3 GLN H 243 8.051 39.795 48.075 1.00 0.00 H -ATOM 4108 HG2 GLN H 243 7.888 37.552 47.563 1.00 0.00 H -ATOM 4109 HG3 GLN H 243 9.397 37.272 48.123 1.00 0.00 H -ATOM 4110 OE1 GLN H 243 7.990 38.322 50.515 1.00 0.00 O -ATOM 4111 NE2 GLN H 243 7.517 36.260 49.782 1.00 0.00 N -ATOM 4112 HE21 GLN H 243 7.129 35.958 50.679 1.00 0.00 H -ATOM 4113 HE22 GLN H 243 7.538 35.611 48.995 1.00 0.00 H -ATOM 4114 N MET H 244 9.346 38.255 44.743 1.00 0.00 N -ATOM 4115 CA MET H 244 8.634 37.786 43.560 1.00 0.00 C -ATOM 4116 C MET H 244 7.854 36.506 43.828 1.00 0.00 C -ATOM 4117 O MET H 244 6.832 36.259 43.185 1.00 0.00 O -ATOM 4118 CB MET H 244 9.612 37.557 42.418 1.00 0.00 C -ATOM 4119 CG MET H 244 10.520 38.738 42.144 1.00 0.00 C -ATOM 4120 SD MET H 244 9.577 40.244 41.942 1.00 0.00 S -ATOM 4121 CE MET H 244 8.736 39.905 40.417 1.00 0.00 C -ATOM 4122 H MET H 244 10.311 37.958 44.986 1.00 0.00 H -ATOM 4123 HA MET H 244 7.973 38.502 43.287 1.00 0.00 H -ATOM 4124 HB2 MET H 244 10.187 36.756 42.632 1.00 0.00 H -ATOM 4125 HB3 MET H 244 9.093 37.352 41.577 1.00 0.00 H -ATOM 4126 HG2 MET H 244 11.185 38.823 42.914 1.00 0.00 H -ATOM 4127 HG3 MET H 244 11.074 38.538 41.310 1.00 0.00 H -ATOM 4128 HE1 MET H 244 7.953 40.524 40.311 1.00 0.00 H -ATOM 4129 HE2 MET H 244 9.361 40.036 39.643 1.00 0.00 H -ATOM 4130 HE3 MET H 244 8.404 38.958 40.410 1.00 0.00 H -ATOM 4131 N GLY H 245 8.317 35.703 44.784 1.00 0.00 N -ATOM 4132 CA GLY H 245 7.635 34.456 45.070 1.00 0.00 C -ATOM 4133 C GLY H 245 7.639 34.045 46.529 1.00 0.00 C -ATOM 4134 O GLY H 245 8.319 34.656 47.357 1.00 0.00 O -ATOM 4135 H GLY H 245 9.157 36.034 45.272 1.00 0.00 H -ATOM 4136 HA2 GLY H 245 6.664 34.523 44.746 1.00 0.00 H -ATOM 4137 HA3 GLY H 245 8.058 33.707 44.512 1.00 0.00 H -ATOM 4138 N ILE H 246 6.844 33.023 46.835 1.00 0.00 N -ATOM 4139 CA ILE H 246 6.786 32.406 48.163 1.00 0.00 C -ATOM 4140 C ILE H 246 7.093 30.926 47.961 1.00 0.00 C -ATOM 4141 O ILE H 246 6.522 30.307 47.066 1.00 0.00 O -ATOM 4142 CB ILE H 246 5.377 32.497 48.759 1.00 0.00 C -ATOM 4143 CG1 ILE H 246 4.945 33.953 48.896 1.00 0.00 C -ATOM 4144 CG2 ILE H 246 5.336 31.830 50.116 1.00 0.00 C -ATOM 4145 CD1 ILE H 246 3.487 34.107 49.278 1.00 0.00 C -ATOM 4146 H ILE H 246 6.251 32.689 46.033 1.00 0.00 H -ATOM 4147 HA ILE H 246 7.539 32.785 48.678 1.00 0.00 H -ATOM 4148 HB ILE H 246 4.747 32.045 48.133 1.00 0.00 H -ATOM 4149 HG12 ILE H 246 5.509 34.389 49.592 1.00 0.00 H -ATOM 4150 HG13 ILE H 246 5.096 34.410 48.023 1.00 0.00 H -ATOM 4151 HG21 ILE H 246 4.406 31.867 50.483 1.00 0.00 H -ATOM 4152 HG22 ILE H 246 5.619 30.874 50.032 1.00 0.00 H -ATOM 4153 HG23 ILE H 246 5.956 32.302 50.744 1.00 0.00 H -ATOM 4154 HD11 ILE H 246 3.326 33.658 50.156 1.00 0.00 H -ATOM 4155 HD12 ILE H 246 3.266 35.078 49.352 1.00 0.00 H -ATOM 4156 HD13 ILE H 246 2.915 33.685 48.576 1.00 0.00 H -ATOM 4157 N VAL H 247 8.008 30.370 48.757 1.00 0.00 N -ATOM 4158 CA VAL H 247 8.338 28.942 48.671 1.00 0.00 C -ATOM 4159 C VAL H 247 7.053 28.133 48.895 1.00 0.00 C -ATOM 4160 O VAL H 247 6.419 28.220 49.956 1.00 0.00 O -ATOM 4161 CB VAL H 247 9.421 28.544 49.712 1.00 0.00 C -ATOM 4162 CG1 VAL H 247 9.742 27.042 49.612 1.00 0.00 C -ATOM 4163 CG2 VAL H 247 10.682 29.360 49.492 1.00 0.00 C -ATOM 4164 H VAL H 247 8.457 31.019 49.428 1.00 0.00 H -ATOM 4165 HA VAL H 247 8.663 28.752 47.750 1.00 0.00 H -ATOM 4166 HB VAL H 247 9.040 28.696 50.615 1.00 0.00 H -ATOM 4167 HG11 VAL H 247 8.897 26.522 49.708 1.00 0.00 H -ATOM 4168 HG12 VAL H 247 10.156 26.856 48.724 1.00 0.00 H -ATOM 4169 HG13 VAL H 247 10.377 26.796 50.340 1.00 0.00 H -ATOM 4170 HG21 VAL H 247 10.720 30.100 50.164 1.00 0.00 H -ATOM 4171 HG22 VAL H 247 11.482 28.769 49.598 1.00 0.00 H -ATOM 4172 HG23 VAL H 247 10.671 29.746 48.569 1.00 0.00 H -ATOM 4173 N SER H 248 6.645 27.373 47.886 1.00 0.00 N -ATOM 4174 CA SER H 248 5.367 26.696 47.964 1.00 0.00 C -ATOM 4175 C SER H 248 5.471 25.191 48.056 1.00 0.00 C -ATOM 4176 O SER H 248 5.034 24.612 49.046 1.00 0.00 O -ATOM 4177 CB SER H 248 4.482 27.096 46.783 1.00 0.00 C -ATOM 4178 OG SER H 248 3.217 26.466 46.854 1.00 0.00 O -ATOM 4179 H SER H 248 7.288 27.314 47.086 1.00 0.00 H -ATOM 4180 HA SER H 248 4.887 27.028 48.802 1.00 0.00 H -ATOM 4181 HB2 SER H 248 4.355 28.084 46.798 1.00 0.00 H -ATOM 4182 HB3 SER H 248 4.934 26.823 45.938 1.00 0.00 H -ATOM 4183 HG SER H 248 2.804 26.646 47.746 1.00 0.00 H -ATOM 4184 N TRP H 249 6.027 24.551 47.031 1.00 0.00 N -ATOM 4185 CA TRP H 249 6.126 23.101 47.037 1.00 0.00 C -ATOM 4186 C TRP H 249 7.191 22.573 46.102 1.00 0.00 C -ATOM 4187 O TRP H 249 7.733 23.295 45.267 1.00 0.00 O -ATOM 4188 CB TRP H 249 4.764 22.456 46.722 1.00 0.00 C -ATOM 4189 CG TRP H 249 4.204 22.771 45.356 1.00 0.00 C -ATOM 4190 CD1 TRP H 249 3.411 23.834 45.013 1.00 0.00 C -ATOM 4191 CD2 TRP H 249 4.360 21.989 44.161 1.00 0.00 C -ATOM 4192 NE1 TRP H 249 3.065 23.762 43.685 1.00 0.00 N -ATOM 4193 CE2 TRP H 249 3.632 22.640 43.138 1.00 0.00 C -ATOM 4194 CE3 TRP H 249 5.041 20.799 43.857 1.00 0.00 C -ATOM 4195 CZ2 TRP H 249 3.565 22.139 41.832 1.00 0.00 C -ATOM 4196 CZ3 TRP H 249 4.974 20.302 42.558 1.00 0.00 C -ATOM 4197 CH2 TRP H 249 4.240 20.973 41.563 1.00 0.00 C -ATOM 4198 H TRP H 249 6.366 25.152 46.266 1.00 0.00 H -ATOM 4199 HA TRP H 249 6.375 22.815 47.980 1.00 0.00 H -ATOM 4200 HB2 TRP H 249 4.858 21.465 46.778 1.00 0.00 H -ATOM 4201 HB3 TRP H 249 4.096 22.773 47.392 1.00 0.00 H -ATOM 4202 HD1 TRP H 249 3.125 24.558 45.638 1.00 0.00 H -ATOM 4203 HE1 TRP H 249 2.494 24.419 43.196 1.00 0.00 H -ATOM 4204 HE3 TRP H 249 5.564 20.316 44.552 1.00 0.00 H -ATOM 4205 HZ2 TRP H 249 3.038 22.626 41.131 1.00 0.00 H -ATOM 4206 HZ3 TRP H 249 5.452 19.461 42.336 1.00 0.00 H -ATOM 4207 HH2 TRP H 249 4.216 20.584 40.642 1.00 0.00 H -ATOM 4208 N GLY H 250 7.541 21.313 46.302 1.00 0.00 N -ATOM 4209 CA GLY H 250 8.525 20.660 45.461 1.00 0.00 C -ATOM 4210 C GLY H 250 8.348 19.169 45.647 1.00 0.00 C -ATOM 4211 O GLY H 250 7.567 18.732 46.495 1.00 0.00 O -ATOM 4212 H GLY H 250 7.060 20.845 47.095 1.00 0.00 H -ATOM 4213 HA2 GLY H 250 8.369 20.899 44.510 1.00 0.00 H -ATOM 4214 HA3 GLY H 250 9.440 20.926 45.742 1.00 0.00 H -ATOM 4215 N GLU H 251 9.030 18.380 44.832 1.00 0.00 N -ATOM 4216 CA GLU H 251 8.929 16.929 44.924 1.00 0.00 C -ATOM 4217 C GLU H 251 10.307 16.462 45.348 1.00 0.00 C -ATOM 4218 O GLU H 251 11.236 16.388 44.538 1.00 0.00 O -ATOM 4219 CB GLU H 251 8.504 16.342 43.575 1.00 0.00 C -ATOM 4220 CG GLU H 251 7.083 16.782 43.179 1.00 0.00 C -ATOM 4221 CD GLU H 251 6.736 16.558 41.706 1.00 0.00 C -ATOM 4222 OE1 GLU H 251 7.594 16.785 40.825 1.00 0.00 O -ATOM 4223 OE2 GLU H 251 5.577 16.197 41.430 1.00 0.00 O -ATOM 4224 H GLU H 251 9.627 18.870 44.140 1.00 0.00 H -ATOM 4225 HA GLU H 251 8.264 16.679 45.606 1.00 0.00 H -ATOM 4226 HB2 GLU H 251 9.112 16.678 42.893 1.00 0.00 H -ATOM 4227 HB3 GLU H 251 8.496 15.372 43.655 1.00 0.00 H -ATOM 4228 HG2 GLU H 251 6.443 16.259 43.717 1.00 0.00 H -ATOM 4229 HG3 GLU H 251 7.003 17.749 43.358 1.00 0.00 H -ATOM 4230 N GLY H 253 10.451 16.238 46.649 1.00 0.00 N -ATOM 4231 CA GLY H 253 11.756 15.948 47.204 1.00 0.00 C -ATOM 4232 C GLY H 253 12.502 17.263 47.344 1.00 0.00 C -ATOM 4233 O GLY H 253 11.883 18.335 47.343 1.00 0.00 O -ATOM 4234 H GLY H 253 9.581 16.288 47.203 1.00 0.00 H -ATOM 4235 HA2 GLY H 253 11.659 15.525 48.100 1.00 0.00 H -ATOM 4236 HA3 GLY H 253 12.259 15.344 46.593 1.00 0.00 H -ATOM 4237 N CYS H 254 13.821 17.193 47.464 1.00 0.00 N -ATOM 4238 CA CYS H 254 14.638 18.395 47.593 1.00 0.00 C -ATOM 4239 C CYS H 254 15.890 18.216 46.768 1.00 0.00 C -ATOM 4240 O CYS H 254 16.653 17.260 46.971 1.00 0.00 O -ATOM 4241 CB CYS H 254 15.050 18.639 49.048 1.00 0.00 C -ATOM 4242 SG CYS H 254 13.681 18.789 50.230 1.00 0.00 S -ATOM 4243 H CYS H 254 14.212 16.233 47.458 1.00 0.00 H -ATOM 4244 HA CYS H 254 14.121 19.166 47.224 1.00 0.00 H -ATOM 4245 HB2 CYS H 254 15.631 17.876 49.338 1.00 0.00 H -ATOM 4246 HB3 CYS H 254 15.585 19.487 49.080 1.00 0.00 H -ATOM 4247 N ASP H 255 16.093 19.126 45.825 1.00 0.00 N -ATOM 4248 CA ASP H 255 17.293 19.140 45.010 1.00 0.00 C -ATOM 4249 C ASP H 255 17.438 17.828 44.229 1.00 0.00 C -ATOM 4250 O ASP H 255 18.545 17.288 44.099 1.00 0.00 O -ATOM 4251 CB ASP H 255 18.531 19.404 45.888 1.00 0.00 C -ATOM 4252 CG ASP H 255 19.732 19.867 45.086 1.00 0.00 C -ATOM 4253 OD1 ASP H 255 19.536 20.640 44.128 1.00 0.00 O -ATOM 4254 OD2 ASP H 255 20.872 19.474 45.413 1.00 0.00 O -ATOM 4255 H ASP H 255 15.322 19.822 45.723 1.00 0.00 H -ATOM 4256 HA ASP H 255 17.189 19.872 44.327 1.00 0.00 H -ATOM 4257 HB2 ASP H 255 18.291 20.109 46.545 1.00 0.00 H -ATOM 4258 HB3 ASP H 255 18.759 18.557 46.351 1.00 0.00 H -ATOM 4259 N ARG H 256 16.317 17.302 43.739 1.00 0.00 N -ATOM 4260 CA ARG H 256 16.361 16.097 42.925 1.00 0.00 C -ATOM 4261 C ARG H 256 16.538 16.529 41.480 1.00 0.00 C -ATOM 4262 O ARG H 256 15.871 17.462 41.025 1.00 0.00 O -ATOM 4263 CB ARG H 256 15.082 15.283 43.097 1.00 0.00 C -ATOM 4264 CG ARG H 256 14.799 14.954 44.546 1.00 0.00 C -ATOM 4265 CD ARG H 256 14.339 13.526 44.735 1.00 0.00 C -ATOM 4266 NE ARG H 256 12.963 13.310 44.305 1.00 0.00 N -ATOM 4267 CZ ARG H 256 12.005 12.833 45.094 1.00 0.00 C -ATOM 4268 NH1 ARG H 256 12.270 12.538 46.353 1.00 0.00 N -ATOM 4269 NH2 ARG H 256 10.779 12.646 44.622 1.00 0.00 N -ATOM 4270 H ARG H 256 15.451 17.807 43.980 1.00 0.00 H -ATOM 4271 HA ARG H 256 17.146 15.549 43.196 1.00 0.00 H -ATOM 4272 HB2 ARG H 256 14.325 15.814 42.744 1.00 0.00 H -ATOM 4273 HB3 ARG H 256 15.184 14.434 42.599 1.00 0.00 H -ATOM 4274 HG2 ARG H 256 15.631 15.089 45.088 1.00 0.00 H -ATOM 4275 HG3 ARG H 256 14.081 15.561 44.892 1.00 0.00 H -ATOM 4276 HD2 ARG H 256 14.946 12.930 44.206 1.00 0.00 H -ATOM 4277 HD3 ARG H 256 14.419 13.299 45.708 1.00 0.00 H -ATOM 4278 HE ARG H 256 12.723 13.535 43.355 1.00 0.00 H -ATOM 4279 HH11 ARG H 256 13.176 12.683 46.743 1.00 0.00 H -ATOM 4280 HH12 ARG H 256 11.541 12.158 46.941 1.00 0.00 H -ATOM 4281 HH21 ARG H 256 10.577 12.887 43.668 1.00 0.00 H -ATOM 4282 HH22 ARG H 256 10.065 12.272 45.206 1.00 0.00 H -ATOM 4283 N ASP H 257 17.450 15.872 40.766 1.00 0.00 N -ATOM 4284 CA ASP H 257 17.718 16.201 39.366 1.00 0.00 C -ATOM 4285 C ASP H 257 16.458 16.113 38.524 1.00 0.00 C -ATOM 4286 O ASP H 257 15.652 15.201 38.699 1.00 0.00 O -ATOM 4287 CB ASP H 257 18.774 15.262 38.794 1.00 0.00 C -ATOM 4288 CG ASP H 257 20.092 15.384 39.508 1.00 0.00 C -ATOM 4289 OD1 ASP H 257 20.832 16.337 39.205 1.00 0.00 O -ATOM 4290 OD2 ASP H 257 20.373 14.545 40.388 1.00 0.00 O -ATOM 4291 H ASP H 257 17.946 15.119 41.280 1.00 0.00 H -ATOM 4292 HA ASP H 257 18.027 17.161 39.342 1.00 0.00 H -ATOM 4293 HB2 ASP H 257 18.439 14.331 38.888 1.00 0.00 H -ATOM 4294 HB3 ASP H 257 18.901 15.491 37.836 1.00 0.00 H -ATOM 4295 N GLY H 258 16.261 17.093 37.653 1.00 0.00 N -ATOM 4296 CA GLY H 258 15.094 17.087 36.793 1.00 0.00 C -ATOM 4297 C GLY H 258 13.812 17.497 37.491 1.00 0.00 C -ATOM 4298 O GLY H 258 12.736 17.433 36.898 1.00 0.00 O -ATOM 4299 H GLY H 258 16.984 17.829 37.644 1.00 0.00 H -ATOM 4300 HA2 GLY H 258 15.256 17.711 36.001 1.00 0.00 H -ATOM 4301 HA3 GLY H 258 14.973 16.154 36.396 1.00 0.00 H -ATOM 4302 N LYS H 259 13.909 17.891 38.758 1.00 0.00 N -ATOM 4303 CA LYS H 259 12.751 18.397 39.486 1.00 0.00 C -ATOM 4304 C LYS H 259 13.017 19.856 39.867 1.00 0.00 C -ATOM 4305 O LYS H 259 14.171 20.309 39.852 1.00 0.00 O -ATOM 4306 CB LYS H 259 12.483 17.540 40.721 1.00 0.00 C -ATOM 4307 CG LYS H 259 12.087 16.106 40.383 1.00 0.00 C -ATOM 4308 CD LYS H 259 10.712 16.039 39.740 1.00 0.00 C -ATOM 4309 CE LYS H 259 10.305 14.604 39.454 1.00 0.00 C -ATOM 4310 NZ LYS H 259 8.828 14.459 39.303 1.00 0.00 N -ATOM 4311 H LYS H 259 14.856 17.809 39.171 1.00 0.00 H -ATOM 4312 HA LYS H 259 11.950 18.363 38.893 1.00 0.00 H -ATOM 4313 HB2 LYS H 259 13.311 17.513 41.270 1.00 0.00 H -ATOM 4314 HB3 LYS H 259 11.740 17.955 41.236 1.00 0.00 H -ATOM 4315 HG2 LYS H 259 12.761 15.725 39.749 1.00 0.00 H -ATOM 4316 HG3 LYS H 259 12.080 15.564 41.224 1.00 0.00 H -ATOM 4317 HD2 LYS H 259 10.046 16.440 40.361 1.00 0.00 H -ATOM 4318 HD3 LYS H 259 10.732 16.540 38.882 1.00 0.00 H -ATOM 4319 HE2 LYS H 259 10.752 14.300 38.607 1.00 0.00 H -ATOM 4320 HE3 LYS H 259 10.616 14.019 40.210 1.00 0.00 H -ATOM 4321 HZ1 LYS H 259 8.481 15.199 38.729 1.00 0.00 H -ATOM 4322 HZ2 LYS H 259 8.625 13.579 38.876 1.00 0.00 H -ATOM 4323 HZ3 LYS H 259 8.398 14.503 40.204 1.00 0.00 H -ATOM 4324 N TYR H 260 11.961 20.614 40.137 1.00 0.00 N -ATOM 4325 CA TYR H 260 12.124 22.033 40.428 1.00 0.00 C -ATOM 4326 C TYR H 260 11.278 22.485 41.611 1.00 0.00 C -ATOM 4327 O TYR H 260 10.288 21.846 41.968 1.00 0.00 O -ATOM 4328 CB TYR H 260 11.771 22.872 39.188 1.00 0.00 C -ATOM 4329 CG TYR H 260 12.622 22.534 37.985 1.00 0.00 C -ATOM 4330 CD1 TYR H 260 13.891 23.087 37.832 1.00 0.00 C -ATOM 4331 CD2 TYR H 260 12.186 21.604 37.035 1.00 0.00 C -ATOM 4332 CE1 TYR H 260 14.709 22.718 36.775 1.00 0.00 C -ATOM 4333 CE2 TYR H 260 13.000 21.234 35.972 1.00 0.00 C -ATOM 4334 CZ TYR H 260 14.256 21.791 35.855 1.00 0.00 C -ATOM 4335 OH TYR H 260 15.074 21.399 34.828 1.00 0.00 O -ATOM 4336 H TYR H 260 11.052 20.129 40.123 1.00 0.00 H -ATOM 4337 HA TYR H 260 13.097 22.200 40.657 1.00 0.00 H -ATOM 4338 HB2 TYR H 260 10.821 22.701 38.960 1.00 0.00 H -ATOM 4339 HB3 TYR H 260 11.911 23.828 39.412 1.00 0.00 H -ATOM 4340 HD1 TYR H 260 14.218 23.762 38.495 1.00 0.00 H -ATOM 4341 HD2 TYR H 260 11.279 21.202 37.125 1.00 0.00 H -ATOM 4342 HE1 TYR H 260 15.621 23.119 36.680 1.00 0.00 H -ATOM 4343 HE2 TYR H 260 12.676 20.570 35.299 1.00 0.00 H -ATOM 4344 HH TYR H 260 14.824 20.475 34.540 1.00 0.00 H -ATOM 4345 N GLY H 261 11.686 23.593 42.223 1.00 0.00 N -ATOM 4346 CA GLY H 261 10.904 24.162 43.302 1.00 0.00 C -ATOM 4347 C GLY H 261 9.827 25.038 42.699 1.00 0.00 C -ATOM 4348 O GLY H 261 10.069 25.703 41.693 1.00 0.00 O -ATOM 4349 H GLY H 261 12.570 23.990 41.873 1.00 0.00 H -ATOM 4350 HA2 GLY H 261 10.481 23.432 43.836 1.00 0.00 H -ATOM 4351 HA3 GLY H 261 11.491 24.713 43.892 1.00 0.00 H -ATOM 4352 N PHE H 262 8.641 25.016 43.283 1.00 0.00 N -ATOM 4353 CA PHE H 262 7.547 25.843 42.815 1.00 0.00 C -ATOM 4354 C PHE H 262 7.225 26.927 43.812 1.00 0.00 C -ATOM 4355 O PHE H 262 7.196 26.691 45.024 1.00 0.00 O -ATOM 4356 CB PHE H 262 6.320 24.994 42.519 1.00 0.00 C -ATOM 4357 CG PHE H 262 6.459 24.188 41.264 1.00 0.00 C -ATOM 4358 CD1 PHE H 262 7.239 23.034 41.243 1.00 0.00 C -ATOM 4359 CD2 PHE H 262 5.877 24.624 40.079 1.00 0.00 C -ATOM 4360 CE1 PHE H 262 7.444 22.327 40.054 1.00 0.00 C -ATOM 4361 CE2 PHE H 262 6.075 23.926 38.889 1.00 0.00 C -ATOM 4362 CZ PHE H 262 6.862 22.775 38.877 1.00 0.00 C -ATOM 4363 H PHE H 262 8.564 24.365 44.092 1.00 0.00 H -ATOM 4364 HA PHE H 262 7.863 26.300 41.973 1.00 0.00 H -ATOM 4365 HB2 PHE H 262 6.192 24.370 43.271 1.00 0.00 H -ATOM 4366 HB3 PHE H 262 5.549 25.599 42.410 1.00 0.00 H -ATOM 4367 HD1 PHE H 262 7.658 22.702 42.082 1.00 0.00 H -ATOM 4368 HD2 PHE H 262 5.309 25.446 40.079 1.00 0.00 H -ATOM 4369 HE1 PHE H 262 8.013 21.500 40.064 1.00 0.00 H -ATOM 4370 HE2 PHE H 262 5.646 24.260 38.036 1.00 0.00 H -ATOM 4371 HZ PHE H 262 7.006 22.275 38.026 1.00 0.00 H -ATOM 4372 N TYR H 263 6.940 28.109 43.284 1.00 0.00 N -ATOM 4373 CA TYR H 263 6.722 29.291 44.096 1.00 0.00 C -ATOM 4374 C TYR H 263 5.415 29.954 43.741 1.00 0.00 C -ATOM 4375 O TYR H 263 4.998 29.942 42.587 1.00 0.00 O -ATOM 4376 CB TYR H 263 7.863 30.283 43.860 1.00 0.00 C -ATOM 4377 CG TYR H 263 9.216 29.718 44.199 1.00 0.00 C -ATOM 4378 CD1 TYR H 263 9.888 28.871 43.313 1.00 0.00 C -ATOM 4379 CD2 TYR H 263 9.807 29.991 45.422 1.00 0.00 C -ATOM 4380 CE1 TYR H 263 11.099 28.305 43.649 1.00 0.00 C -ATOM 4381 CE2 TYR H 263 11.018 29.433 45.767 1.00 0.00 C -ATOM 4382 CZ TYR H 263 11.659 28.594 44.881 1.00 0.00 C -ATOM 4383 OH TYR H 263 12.849 28.025 45.245 1.00 0.00 O -ATOM 4384 H TYR H 263 6.887 28.114 42.240 1.00 0.00 H -ATOM 4385 HA TYR H 263 6.682 29.007 45.064 1.00 0.00 H -ATOM 4386 HB2 TYR H 263 7.859 30.538 42.899 1.00 0.00 H -ATOM 4387 HB3 TYR H 263 7.703 31.081 44.431 1.00 0.00 H -ATOM 4388 HD1 TYR H 263 9.478 28.675 42.420 1.00 0.00 H -ATOM 4389 HD2 TYR H 263 9.345 30.605 46.064 1.00 0.00 H -ATOM 4390 HE1 TYR H 263 11.570 27.694 43.013 1.00 0.00 H -ATOM 4391 HE2 TYR H 263 11.433 29.634 46.657 1.00 0.00 H -ATOM 4392 HH TYR H 263 12.969 27.164 44.752 1.00 0.00 H -ATOM 4393 N THR H 264 4.756 30.511 44.746 1.00 0.00 N -ATOM 4394 CA THR H 264 3.548 31.295 44.529 1.00 0.00 C -ATOM 4395 C THR H 264 3.966 32.603 43.848 1.00 0.00 C -ATOM 4396 O THR H 264 4.941 33.243 44.260 1.00 0.00 O -ATOM 4397 CB THR H 264 2.877 31.586 45.860 1.00 0.00 C -ATOM 4398 OG1 THR H 264 2.754 30.360 46.579 1.00 0.00 O -ATOM 4399 CG2 THR H 264 1.494 32.190 45.661 1.00 0.00 C -ATOM 4400 H THR H 264 5.168 30.343 45.686 1.00 0.00 H -ATOM 4401 HA THR H 264 2.949 30.801 43.911 1.00 0.00 H -ATOM 4402 HB THR H 264 3.466 32.214 46.403 1.00 0.00 H -ATOM 4403 HG21 THR H 264 0.795 31.478 45.761 1.00 0.00 H -ATOM 4404 HG22 THR H 264 1.334 32.906 46.345 1.00 0.00 H -ATOM 4405 HG23 THR H 264 1.427 32.590 44.744 1.00 0.00 H -ATOM 4406 HG1 THR H 264 2.145 30.476 47.372 1.00 0.00 H -ATOM 4407 N HIS H 265 3.265 32.952 42.773 1.00 0.00 N -ATOM 4408 CA HIS H 265 3.568 34.142 41.965 1.00 0.00 C -ATOM 4409 C HIS H 265 2.966 35.326 42.697 1.00 0.00 C -ATOM 4410 O HIS H 265 1.766 35.581 42.593 1.00 0.00 O -ATOM 4411 CB HIS H 265 2.913 33.990 40.592 1.00 0.00 C -ATOM 4412 CG HIS H 265 3.395 34.961 39.559 1.00 0.00 C -ATOM 4413 H HIS H 265 2.473 32.305 42.546 1.00 0.00 H -ATOM 4414 HA HIS H 265 4.551 34.254 41.931 1.00 0.00 H -ATOM 4415 HB2 HIS H 265 3.083 33.055 40.250 1.00 0.00 H -ATOM 4416 HB3 HIS H 265 1.914 34.106 40.692 1.00 0.00 H -ATOM 4417 ND1 HIS H 265 3.432 36.324 39.763 1.00 0.00 N -ATOM 4418 CD2 HIS H 265 3.776 34.763 38.272 1.00 0.00 C -ATOM 4419 CE1 HIS H 265 3.800 36.926 38.647 1.00 0.00 C -ATOM 4420 NE2 HIS H 265 4.017 36.002 37.727 1.00 0.00 N -ATOM 4421 HD1 HIS H 265 3.214 36.783 40.625 1.00 0.00 H -ATOM 4422 HD2 HIS H 265 3.864 33.887 37.809 1.00 0.00 H -ATOM 4423 HE1 HIS H 265 3.897 37.909 38.518 1.00 0.00 H -ATOM 4424 N VAL H 266 3.797 36.045 43.440 1.00 0.00 N -ATOM 4425 CA VAL H 266 3.308 37.120 44.299 1.00 0.00 C -ATOM 4426 C VAL H 266 2.568 38.218 43.545 1.00 0.00 C -ATOM 4427 O VAL H 266 1.487 38.631 43.965 1.00 0.00 O -ATOM 4428 CB VAL H 266 4.451 37.728 45.164 1.00 0.00 C -ATOM 4429 CG1 VAL H 266 3.971 38.992 45.876 1.00 0.00 C -ATOM 4430 CG2 VAL H 266 4.912 36.703 46.195 1.00 0.00 C -ATOM 4431 H VAL H 266 4.796 35.785 43.361 1.00 0.00 H -ATOM 4432 HA VAL H 266 2.661 36.713 44.971 1.00 0.00 H -ATOM 4433 HB VAL H 266 5.179 37.999 44.546 1.00 0.00 H -ATOM 4434 HG11 VAL H 266 2.999 39.128 45.690 1.00 0.00 H -ATOM 4435 HG12 VAL H 266 4.113 38.892 46.860 1.00 0.00 H -ATOM 4436 HG13 VAL H 266 4.489 39.778 45.541 1.00 0.00 H -ATOM 4437 HG21 VAL H 266 4.781 37.078 47.112 1.00 0.00 H -ATOM 4438 HG22 VAL H 266 4.373 35.868 46.092 1.00 0.00 H -ATOM 4439 HG23 VAL H 266 5.879 36.501 46.047 1.00 0.00 H -ATOM 4440 N PHE H 267 3.116 38.675 42.422 1.00 0.00 N -ATOM 4441 CA PHE H 267 2.441 39.738 41.694 1.00 0.00 C -ATOM 4442 C PHE H 267 1.045 39.361 41.187 1.00 0.00 C -ATOM 4443 O PHE H 267 0.125 40.181 41.244 1.00 0.00 O -ATOM 4444 CB PHE H 267 3.286 40.289 40.543 1.00 0.00 C -ATOM 4445 CG PHE H 267 2.574 41.366 39.768 1.00 0.00 C -ATOM 4446 CD1 PHE H 267 2.325 42.609 40.360 1.00 0.00 C -ATOM 4447 CD2 PHE H 267 2.015 41.090 38.521 1.00 0.00 C -ATOM 4448 CE1 PHE H 267 1.519 43.554 39.728 1.00 0.00 C -ATOM 4449 CE2 PHE H 267 1.206 42.029 37.879 1.00 0.00 C -ATOM 4450 CZ PHE H 267 0.955 43.262 38.487 1.00 0.00 C -ATOM 4451 H PHE H 267 3.993 38.239 42.140 1.00 0.00 H -ATOM 4452 HA PHE H 267 2.311 40.509 42.345 1.00 0.00 H -ATOM 4453 HB2 PHE H 267 4.103 40.679 40.926 1.00 0.00 H -ATOM 4454 HB3 PHE H 267 3.479 39.547 39.927 1.00 0.00 H -ATOM 4455 HD1 PHE H 267 2.729 42.824 41.243 1.00 0.00 H -ATOM 4456 HD2 PHE H 267 2.195 40.212 38.082 1.00 0.00 H -ATOM 4457 HE1 PHE H 267 1.348 44.438 40.170 1.00 0.00 H -ATOM 4458 HE2 PHE H 267 0.804 41.813 36.979 1.00 0.00 H -ATOM 4459 HZ PHE H 267 0.373 43.934 38.035 1.00 0.00 H -ATOM 4460 N ARG H 268 0.865 38.128 40.717 1.00 0.00 N -ATOM 4461 CA ARG H 268 -0.444 37.719 40.218 1.00 0.00 C -ATOM 4462 C ARG H 268 -1.496 37.747 41.307 1.00 0.00 C -ATOM 4463 O ARG H 268 -2.692 37.775 41.018 1.00 0.00 O -ATOM 4464 CB ARG H 268 -0.407 36.324 39.594 1.00 0.00 C -ATOM 4465 CG ARG H 268 0.234 36.258 38.221 1.00 0.00 C -ATOM 4466 CD ARG H 268 -0.509 35.280 37.324 1.00 0.00 C -ATOM 4467 NE ARG H 268 -1.731 35.859 36.765 1.00 0.00 N -ATOM 4468 CZ ARG H 268 -2.885 35.208 36.607 1.00 0.00 C -ATOM 4469 NH1 ARG H 268 -3.009 33.943 36.985 1.00 0.00 N -ATOM 4470 NH2 ARG H 268 -3.922 35.826 36.059 1.00 0.00 N -ATOM 4471 H ARG H 268 1.692 37.520 40.737 1.00 0.00 H -ATOM 4472 HA ARG H 268 -0.721 38.354 39.481 1.00 0.00 H -ATOM 4473 HB2 ARG H 268 0.107 35.723 40.206 1.00 0.00 H -ATOM 4474 HB3 ARG H 268 -1.347 35.994 39.514 1.00 0.00 H -ATOM 4475 HG2 ARG H 268 0.203 37.155 37.794 1.00 0.00 H -ATOM 4476 HG3 ARG H 268 1.174 35.946 38.306 1.00 0.00 H -ATOM 4477 HD2 ARG H 268 0.100 35.018 36.580 1.00 0.00 H -ATOM 4478 HD3 ARG H 268 -0.745 34.479 37.869 1.00 0.00 H -ATOM 4479 HE ARG H 268 -1.700 36.828 36.475 1.00 0.00 H -ATOM 4480 HH11 ARG H 268 -2.246 33.463 37.413 1.00 0.00 H -ATOM 4481 HH12 ARG H 268 -3.879 33.462 36.841 1.00 0.00 H -ATOM 4482 HH21 ARG H 268 -3.840 36.787 35.784 1.00 0.00 H -ATOM 4483 HH22 ARG H 268 -4.783 35.340 35.921 1.00 0.00 H -ATOM 4484 N LEU H 269 -1.069 37.740 42.563 1.00 0.00 N -ATOM 4485 CA LEU H 269 -2.022 37.757 43.666 1.00 0.00 C -ATOM 4486 C LEU H 269 -1.969 39.056 44.472 1.00 0.00 C -ATOM 4487 O LEU H 269 -2.504 39.130 45.581 1.00 0.00 O -ATOM 4488 CB LEU H 269 -1.788 36.542 44.573 1.00 0.00 C -ATOM 4489 CG LEU H 269 -2.010 35.180 43.896 1.00 0.00 C -ATOM 4490 CD1 LEU H 269 -1.301 34.078 44.645 1.00 0.00 C -ATOM 4491 CD2 LEU H 269 -3.494 34.888 43.795 1.00 0.00 C -ATOM 4492 H LEU H 269 -0.046 37.722 42.685 1.00 0.00 H -ATOM 4493 HA LEU H 269 -2.956 37.660 43.286 1.00 0.00 H -ATOM 4494 HB2 LEU H 269 -0.848 36.568 44.882 1.00 0.00 H -ATOM 4495 HB3 LEU H 269 -2.418 36.601 45.332 1.00 0.00 H -ATOM 4496 HG LEU H 269 -1.662 35.231 42.957 1.00 0.00 H -ATOM 4497 HD11 LEU H 269 -1.649 34.026 45.584 1.00 0.00 H -ATOM 4498 HD12 LEU H 269 -1.458 33.200 44.188 1.00 0.00 H -ATOM 4499 HD13 LEU H 269 -0.316 34.262 44.670 1.00 0.00 H -ATOM 4500 HD21 LEU H 269 -3.942 35.601 43.252 1.00 0.00 H -ATOM 4501 HD22 LEU H 269 -3.634 34.000 43.353 1.00 0.00 H -ATOM 4502 HD23 LEU H 269 -3.897 34.868 44.712 1.00 0.00 H -ATOM 4503 N LYS H 270 -1.371 40.096 43.900 1.00 0.00 N -ATOM 4504 CA LYS H 270 -1.210 41.346 44.628 1.00 0.00 C -ATOM 4505 C LYS H 270 -2.523 42.079 44.849 1.00 0.00 C -ATOM 4506 O LYS H 270 -2.671 42.788 45.850 1.00 0.00 O -ATOM 4507 CB LYS H 270 -0.187 42.268 43.962 1.00 0.00 C -ATOM 4508 CG LYS H 270 0.288 43.372 44.909 1.00 0.00 C -ATOM 4509 CD LYS H 270 1.136 44.406 44.214 1.00 0.00 C -ATOM 4510 CE LYS H 270 1.520 45.509 45.181 1.00 0.00 C -ATOM 4511 NZ LYS H 270 2.375 46.528 44.520 1.00 0.00 N -ATOM 4512 H LYS H 270 -1.045 39.943 42.935 1.00 0.00 H -ATOM 4513 HA LYS H 270 -0.795 41.144 45.534 1.00 0.00 H -ATOM 4514 HB2 LYS H 270 0.597 41.728 43.698 1.00 0.00 H -ATOM 4515 HB3 LYS H 270 -0.612 42.694 43.178 1.00 0.00 H -ATOM 4516 HG2 LYS H 270 -0.520 43.819 45.308 1.00 0.00 H -ATOM 4517 HG3 LYS H 270 0.820 42.950 45.650 1.00 0.00 H -ATOM 4518 HD2 LYS H 270 1.965 43.977 43.879 1.00 0.00 H -ATOM 4519 HD3 LYS H 270 0.619 44.806 43.468 1.00 0.00 H -ATOM 4520 HE2 LYS H 270 0.687 45.948 45.522 1.00 0.00 H -ATOM 4521 HE3 LYS H 270 2.020 45.109 45.951 1.00 0.00 H -ATOM 4522 HZ1 LYS H 270 3.009 46.915 45.189 1.00 0.00 H -ATOM 4523 HZ2 LYS H 270 2.892 46.099 43.779 1.00 0.00 H -ATOM 4524 HZ3 LYS H 270 1.799 47.255 44.147 1.00 0.00 H -ATOM 4525 N LYS H 271 -3.475 41.899 43.936 1.00 0.00 N -ATOM 4526 CA LYS H 271 -4.806 42.498 44.069 1.00 0.00 C -ATOM 4527 C LYS H 271 -5.450 42.031 45.372 1.00 0.00 C -ATOM 4528 O LYS H 271 -6.066 42.823 46.093 1.00 0.00 O -ATOM 4529 CB LYS H 271 -5.696 42.110 42.878 1.00 0.00 C -ATOM 4530 CG LYS H 271 -7.203 42.141 43.168 1.00 0.00 C -ATOM 4531 CD LYS H 271 -7.909 40.873 42.653 1.00 0.00 C -ATOM 4532 CE LYS H 271 -9.258 40.629 43.355 1.00 0.00 C -ATOM 4533 NZ LYS H 271 -9.132 40.297 44.816 1.00 0.00 N -ATOM 4534 H LYS H 271 -3.197 41.304 43.129 1.00 0.00 H -ATOM 4535 HA LYS H 271 -4.712 43.494 44.094 1.00 0.00 H -ATOM 4536 HB2 LYS H 271 -5.512 42.746 42.131 1.00 0.00 H -ATOM 4537 HB3 LYS H 271 -5.454 41.182 42.597 1.00 0.00 H -ATOM 4538 HG2 LYS H 271 -7.343 42.204 44.154 1.00 0.00 H -ATOM 4539 HG3 LYS H 271 -7.605 42.935 42.717 1.00 0.00 H -ATOM 4540 HD2 LYS H 271 -8.077 40.976 41.679 1.00 0.00 H -ATOM 4541 HD3 LYS H 271 -7.322 40.089 42.823 1.00 0.00 H -ATOM 4542 HE2 LYS H 271 -9.824 41.457 43.256 1.00 0.00 H -ATOM 4543 HE3 LYS H 271 -9.730 39.870 42.887 1.00 0.00 H -ATOM 4544 HZ1 LYS H 271 -9.081 41.145 45.338 1.00 0.00 H -ATOM 4545 HZ2 LYS H 271 -9.930 39.770 45.099 1.00 0.00 H -ATOM 4546 HZ3 LYS H 271 -8.303 39.761 44.956 1.00 0.00 H -ATOM 4547 N TRP H 272 -5.320 40.738 45.656 1.00 0.00 N -ATOM 4548 CA TRP H 272 -5.854 40.170 46.884 1.00 0.00 C -ATOM 4549 C TRP H 272 -5.107 40.757 48.077 1.00 0.00 C -ATOM 4550 O TRP H 272 -5.729 41.165 49.058 1.00 0.00 O -ATOM 4551 CB TRP H 272 -5.724 38.641 46.887 1.00 0.00 C -ATOM 4552 CG TRP H 272 -6.171 38.022 48.181 1.00 0.00 C -ATOM 4553 CD1 TRP H 272 -7.457 37.870 48.615 1.00 0.00 C -ATOM 4554 CD2 TRP H 272 -5.330 37.542 49.240 1.00 0.00 C -ATOM 4555 NE1 TRP H 272 -7.469 37.336 49.881 1.00 0.00 N -ATOM 4556 CE2 TRP H 272 -6.178 37.122 50.290 1.00 0.00 C -ATOM 4557 CE3 TRP H 272 -3.941 37.427 49.404 1.00 0.00 C -ATOM 4558 CZ2 TRP H 272 -5.683 36.596 51.492 1.00 0.00 C -ATOM 4559 CZ3 TRP H 272 -3.448 36.903 50.601 1.00 0.00 C -ATOM 4560 CH2 TRP H 272 -4.320 36.495 51.628 1.00 0.00 C -ATOM 4561 H TRP H 272 -4.814 40.183 44.938 1.00 0.00 H -ATOM 4562 HA TRP H 272 -6.812 40.448 46.962 1.00 0.00 H -ATOM 4563 HB2 TRP H 272 -6.293 38.269 46.170 1.00 0.00 H -ATOM 4564 HB3 TRP H 272 -4.774 38.399 46.756 1.00 0.00 H -ATOM 4565 HD1 TRP H 272 -8.272 38.111 48.091 1.00 0.00 H -ATOM 4566 HE1 TRP H 272 -8.287 37.135 50.420 1.00 0.00 H -ATOM 4567 HE3 TRP H 272 -3.313 37.710 48.687 1.00 0.00 H -ATOM 4568 HZ2 TRP H 272 -6.316 36.310 52.215 1.00 0.00 H -ATOM 4569 HZ3 TRP H 272 -2.467 36.820 50.724 1.00 0.00 H -ATOM 4570 HH2 TRP H 272 -3.928 36.125 52.469 1.00 0.00 H -ATOM 4571 N ILE H 273 -3.778 40.809 47.989 1.00 0.00 N -ATOM 4572 CA ILE H 273 -2.952 41.355 49.067 1.00 0.00 C -ATOM 4573 C ILE H 273 -3.393 42.775 49.432 1.00 0.00 C -ATOM 4574 O ILE H 273 -3.661 43.063 50.601 1.00 0.00 O -ATOM 4575 CB ILE H 273 -1.444 41.356 48.688 1.00 0.00 C -ATOM 4576 CG1 ILE H 273 -0.932 39.920 48.534 1.00 0.00 C -ATOM 4577 CG2 ILE H 273 -0.627 42.102 49.743 1.00 0.00 C -ATOM 4578 CD1 ILE H 273 0.454 39.844 47.960 1.00 0.00 C -ATOM 4579 H ILE H 273 -3.386 40.434 47.103 1.00 0.00 H -ATOM 4580 HA ILE H 273 -3.129 40.785 49.874 1.00 0.00 H -ATOM 4581 HB ILE H 273 -1.355 41.813 47.812 1.00 0.00 H -ATOM 4582 HG12 ILE H 273 -0.942 39.487 49.432 1.00 0.00 H -ATOM 4583 HG13 ILE H 273 -1.561 39.431 47.933 1.00 0.00 H -ATOM 4584 HG21 ILE H 273 0.330 42.125 49.464 1.00 0.00 H -ATOM 4585 HG22 ILE H 273 -0.973 43.033 49.831 1.00 0.00 H -ATOM 4586 HG23 ILE H 273 -0.709 41.631 50.618 1.00 0.00 H -ATOM 4587 HD11 ILE H 273 1.093 40.328 48.559 1.00 0.00 H -ATOM 4588 HD12 ILE H 273 0.734 38.886 47.883 1.00 0.00 H -ATOM 4589 HD13 ILE H 273 0.466 40.266 47.053 1.00 0.00 H -ATOM 4590 N GLN H 274 -3.513 43.639 48.427 1.00 0.00 N -ATOM 4591 CA GLN H 274 -3.938 45.022 48.641 1.00 0.00 C -ATOM 4592 C GLN H 274 -5.339 45.094 49.234 1.00 0.00 C -ATOM 4593 O GLN H 274 -5.594 45.892 50.138 1.00 0.00 O -ATOM 4594 CB GLN H 274 -3.883 45.815 47.337 1.00 0.00 C -ATOM 4595 CG GLN H 274 -2.487 45.884 46.746 1.00 0.00 C -ATOM 4596 CD GLN H 274 -2.397 46.769 45.516 1.00 0.00 C -ATOM 4597 H GLN H 274 -3.282 43.252 47.490 1.00 0.00 H -ATOM 4598 HA GLN H 274 -3.301 45.442 49.301 1.00 0.00 H -ATOM 4599 HB2 GLN H 274 -4.483 45.379 46.670 1.00 0.00 H -ATOM 4600 HB3 GLN H 274 -4.194 46.747 47.514 1.00 0.00 H -ATOM 4601 HG2 GLN H 274 -1.860 46.243 47.441 1.00 0.00 H -ATOM 4602 HG3 GLN H 274 -2.198 44.958 46.493 1.00 0.00 H -ATOM 4603 OE1 GLN H 274 -1.499 47.608 45.415 1.00 0.00 O -ATOM 4604 NE2 GLN H 274 -3.321 46.594 44.578 1.00 0.00 N -ATOM 4605 HE21 GLN H 274 -3.330 47.159 43.738 1.00 0.00 H -ATOM 4606 HE22 GLN H 274 -4.030 45.872 44.719 1.00 0.00 H -ATOM 4607 N LYS H 275 -6.235 44.248 48.739 1.00 0.00 N -ATOM 4608 CA LYS H 275 -7.590 44.201 49.256 1.00 0.00 C -ATOM 4609 C LYS H 275 -7.614 43.962 50.765 1.00 0.00 C -ATOM 4610 O LYS H 275 -8.216 44.754 51.493 1.00 0.00 O -ATOM 4611 CB LYS H 275 -8.439 43.152 48.523 1.00 0.00 C -ATOM 4612 CG LYS H 275 -9.822 42.929 49.148 1.00 0.00 C -ATOM 4613 CD LYS H 275 -10.718 42.015 48.319 1.00 0.00 C -ATOM 4614 CE LYS H 275 -11.508 42.785 47.256 1.00 0.00 C -ATOM 4615 NZ LYS H 275 -10.650 43.427 46.212 1.00 0.00 N -ATOM 4616 H LYS H 275 -5.888 43.643 47.972 1.00 0.00 H -ATOM 4617 HA LYS H 275 -8.047 45.083 49.065 1.00 0.00 H -ATOM 4618 HB2 LYS H 275 -8.569 43.455 47.585 1.00 0.00 H -ATOM 4619 HB3 LYS H 275 -7.948 42.286 48.540 1.00 0.00 H -ATOM 4620 HG2 LYS H 275 -9.700 42.523 50.061 1.00 0.00 H -ATOM 4621 HG3 LYS H 275 -10.276 43.820 49.253 1.00 0.00 H -ATOM 4622 HD2 LYS H 275 -10.150 41.338 47.858 1.00 0.00 H -ATOM 4623 HD3 LYS H 275 -11.367 41.562 48.924 1.00 0.00 H -ATOM 4624 HE2 LYS H 275 -12.149 42.147 46.807 1.00 0.00 H -ATOM 4625 HE3 LYS H 275 -12.055 43.499 47.716 1.00 0.00 H -ATOM 4626 HZ1 LYS H 275 -10.163 44.198 46.617 1.00 0.00 H -ATOM 4627 HZ2 LYS H 275 -9.995 42.757 45.868 1.00 0.00 H -ATOM 4628 HZ3 LYS H 275 -11.228 43.748 45.464 1.00 0.00 H -ATOM 4629 N VAL H 276 -6.934 42.926 51.259 1.00 0.00 N -ATOM 4630 CA VAL H 276 -7.006 42.659 52.697 1.00 0.00 C -ATOM 4631 C VAL H 276 -6.323 43.712 53.571 1.00 0.00 C -ATOM 4632 O VAL H 276 -6.858 44.065 54.622 1.00 0.00 O -ATOM 4633 CB VAL H 276 -6.610 41.194 53.123 1.00 0.00 C -ATOM 4634 CG1 VAL H 276 -6.490 40.278 51.933 1.00 0.00 C -ATOM 4635 CG2 VAL H 276 -5.376 41.178 53.992 1.00 0.00 C -ATOM 4636 H VAL H 276 -6.399 42.377 50.592 1.00 0.00 H -ATOM 4637 HA VAL H 276 -7.991 42.630 52.960 1.00 0.00 H -ATOM 4638 HB VAL H 276 -7.353 40.855 53.698 1.00 0.00 H -ATOM 4639 HG11 VAL H 276 -7.391 40.143 51.514 1.00 0.00 H -ATOM 4640 HG12 VAL H 276 -5.871 40.679 51.254 1.00 0.00 H -ATOM 4641 HG13 VAL H 276 -6.127 39.389 52.221 1.00 0.00 H -ATOM 4642 HG21 VAL H 276 -4.857 42.024 53.854 1.00 0.00 H -ATOM 4643 HG22 VAL H 276 -5.644 41.106 54.955 1.00 0.00 H -ATOM 4644 HG23 VAL H 276 -4.803 40.393 53.748 1.00 0.00 H -ATOM 4645 N ILE H 277 -5.190 44.256 53.133 1.00 0.00 N -ATOM 4646 CA ILE H 277 -4.542 45.300 53.926 1.00 0.00 C -ATOM 4647 C ILE H 277 -5.372 46.594 53.907 1.00 0.00 C -ATOM 4648 O ILE H 277 -5.352 47.367 54.867 1.00 0.00 O -ATOM 4649 CB ILE H 277 -3.059 45.555 53.512 1.00 0.00 C -ATOM 4650 CG1 ILE H 277 -2.959 46.038 52.069 1.00 0.00 C -ATOM 4651 CG2 ILE H 277 -2.231 44.293 53.693 1.00 0.00 C -ATOM 4652 CD1 ILE H 277 -1.522 46.151 51.564 1.00 0.00 C -ATOM 4653 H ILE H 277 -4.834 43.899 52.244 1.00 0.00 H -ATOM 4654 HA ILE H 277 -4.544 44.978 54.875 1.00 0.00 H -ATOM 4655 HB ILE H 277 -2.703 46.269 54.109 1.00 0.00 H -ATOM 4656 HG12 ILE H 277 -3.453 45.402 51.482 1.00 0.00 H -ATOM 4657 HG13 ILE H 277 -3.385 46.937 52.004 1.00 0.00 H -ATOM 4658 HG21 ILE H 277 -1.275 44.486 53.476 1.00 0.00 H -ATOM 4659 HG22 ILE H 277 -2.300 43.981 54.639 1.00 0.00 H -ATOM 4660 HG23 ILE H 277 -2.572 43.579 53.083 1.00 0.00 H -ATOM 4661 HD11 ILE H 277 -1.089 45.255 51.614 1.00 0.00 H -ATOM 4662 HD12 ILE H 277 -1.534 46.470 50.620 1.00 0.00 H -ATOM 4663 HD13 ILE H 277 -1.028 46.800 52.136 1.00 0.00 H -ATOM 4664 N ASP H 278 -6.146 46.795 52.840 1.00 0.00 N -ATOM 4665 CA ASP H 278 -7.057 47.935 52.756 1.00 0.00 C -ATOM 4666 C ASP H 278 -8.285 47.764 53.648 1.00 0.00 C -ATOM 4667 O ASP H 278 -8.751 48.725 54.254 1.00 0.00 O -ATOM 4668 CB ASP H 278 -7.510 48.176 51.313 1.00 0.00 C -ATOM 4669 CG ASP H 278 -6.501 48.975 50.502 1.00 0.00 C -ATOM 4670 OD1 ASP H 278 -5.559 49.543 51.099 1.00 0.00 O -ATOM 4671 OD2 ASP H 278 -6.654 49.047 49.262 1.00 0.00 O -ATOM 4672 H ASP H 278 -6.046 46.085 52.090 1.00 0.00 H -ATOM 4673 HA ASP H 278 -6.555 48.744 53.098 1.00 0.00 H -ATOM 4674 HB2 ASP H 278 -7.638 47.291 50.879 1.00 0.00 H -ATOM 4675 HB3 ASP H 278 -8.366 48.678 51.339 1.00 0.00 H -ATOM 4676 N GLN H 279 -8.806 46.541 53.723 1.00 0.00 N -ATOM 4677 CA GLN H 279 -10.002 46.256 54.514 1.00 0.00 C -ATOM 4678 C GLN H 279 -9.872 46.608 55.987 1.00 0.00 C -ATOM 4679 O GLN H 279 -10.807 47.157 56.573 1.00 0.00 O -ATOM 4680 CB GLN H 279 -10.425 44.796 54.358 1.00 0.00 C -ATOM 4681 CG GLN H 279 -10.927 44.440 52.964 1.00 0.00 C -ATOM 4682 CD GLN H 279 -12.239 45.121 52.604 1.00 0.00 C -ATOM 4683 H GLN H 279 -8.296 45.817 53.178 1.00 0.00 H -ATOM 4684 HA GLN H 279 -10.765 46.811 54.128 1.00 0.00 H -ATOM 4685 HB2 GLN H 279 -9.640 44.209 54.564 1.00 0.00 H -ATOM 4686 HB3 GLN H 279 -11.161 44.601 55.011 1.00 0.00 H -ATOM 4687 HG2 GLN H 279 -10.234 44.713 52.294 1.00 0.00 H -ATOM 4688 HG3 GLN H 279 -11.060 43.448 52.915 1.00 0.00 H -ATOM 4689 OE1 GLN H 279 -13.275 44.465 52.488 1.00 0.00 O -ATOM 4690 NE2 GLN H 279 -12.199 46.436 52.407 1.00 0.00 N -ATOM 4691 HE21 GLN H 279 -13.031 46.951 52.151 1.00 0.00 H -ATOM 4692 HE22 GLN H 279 -11.308 46.920 52.520 1.00 0.00 H -ATOM 4693 N PHE H 280 -8.732 46.278 56.591 1.00 0.00 N -ATOM 4694 CA PHE H 280 -8.481 46.637 57.989 1.00 0.00 C -ATOM 4695 C PHE H 280 -7.013 46.409 58.341 1.00 0.00 C -ATOM 4696 O PHE H 280 -6.629 45.312 58.737 1.00 0.00 O -ATOM 4697 CB PHE H 280 -9.349 45.805 58.886 1.00 0.00 C -ATOM 4698 CG PHE H 280 -9.018 45.984 60.349 1.00 0.00 C -ATOM 4699 CD1 PHE H 280 -8.331 44.977 61.050 1.00 0.00 C -ATOM 4700 CD2 PHE H 280 -9.391 47.155 61.033 1.00 0.00 C -ATOM 4701 CE1 PHE H 280 -8.020 45.136 62.407 1.00 0.00 C -ATOM 4702 CE2 PHE H 280 -9.083 47.318 62.390 1.00 0.00 C -ATOM 4703 CZ PHE H 280 -8.397 46.307 63.076 1.00 0.00 C -ATOM 4704 H PHE H 280 -8.057 45.760 56.003 1.00 0.00 H -ATOM 4705 HA PHE H 280 -8.650 47.622 58.072 1.00 0.00 H -ATOM 4706 HB2 PHE H 280 -10.289 46.077 58.760 1.00 0.00 H -ATOM 4707 HB3 PHE H 280 -9.212 44.853 58.667 1.00 0.00 H -ATOM 4708 HD1 PHE H 280 -8.062 44.147 60.582 1.00 0.00 H -ATOM 4709 HD2 PHE H 280 -9.877 47.873 60.547 1.00 0.00 H -ATOM 4710 HE1 PHE H 280 -7.530 44.409 62.891 1.00 0.00 H -ATOM 4711 HE2 PHE H 280 -9.358 48.162 62.867 1.00 0.00 H -ATOM 4712 HZ PHE H 280 -8.176 46.418 64.041 1.00 0.00 H -ATOM 4713 CB PHE H 280 -9.349 45.805 58.886 1.00 0.00 C -ATOM 4714 CG PHE H 280 -10.222 47.037 58.912 1.00 0.00 C -ATOM 4715 CD1 PHE H 280 -10.111 48.008 57.901 1.00 0.00 C -ATOM 4716 CD2 PHE H 280 -11.157 47.236 59.944 1.00 0.00 C -ATOM 4717 CE1 PHE H 280 -10.917 49.153 57.918 1.00 0.00 C -ATOM 4718 CE2 PHE H 280 -11.965 48.379 59.965 1.00 0.00 C -ATOM 4719 CZ PHE H 280 -11.844 49.339 58.951 1.00 0.00 C -ATOM 4720 N PHE H 280 -7.613 45.916 57.492 1.00 0.00 N -ATOM 4721 CA PHE H 280 -8.673 45.050 57.935 1.00 0.00 C -ATOM 4722 C PHE H 280 -9.471 44.554 56.749 1.00 0.00 C -ATOM 4723 O PHE H 280 -9.762 43.347 56.615 1.00 0.00 O -ATOM 4724 OXT PHE H 280 -7.488 43.187 59.105 1.00 0.00 O -ATOM 4725 H PHE H 280 -7.416 46.074 56.500 1.00 0.00 H -ATOM 4726 HA PHE H 280 -8.246 44.242 58.356 1.00 0.00 H -ATOM 4727 HB2 PHE H 280 -9.947 45.094 59.504 1.00 0.00 H -ATOM 4728 HB3 PHE H 280 -8.623 46.028 59.703 1.00 0.00 H -ATOM 4729 HD1 PHE H 280 -9.457 47.883 57.168 1.00 0.00 H -ATOM 4730 HD2 PHE H 280 -11.244 46.555 60.664 1.00 0.00 H -ATOM 4731 HE1 PHE H 280 -10.825 49.836 57.189 1.00 0.00 H -ATOM 4732 HE2 PHE H 280 -12.629 48.508 60.712 1.00 0.00 H -ATOM 4733 HZ PHE H 280 -12.416 50.154 58.962 1.00 0.00 H -TER 4734 PHE H 280 -ATOM 4735 N ALA L 1 7.862 52.248 51.540 1.00 0.00 N -ATOM 4736 CA ALA L 1 8.503 53.493 51.124 1.00 0.00 C -ATOM 4737 C ALA L 1 10.014 53.363 51.253 1.00 0.00 C -ATOM 4738 O ALA L 1 10.773 53.822 50.392 1.00 0.00 O -ATOM 4739 CB ALA L 1 8.002 54.654 51.973 1.00 0.00 C -ATOM 4740 H ALA L 1 8.555 51.541 51.694 1.00 0.00 H -ATOM 4741 HA ALA L 1 8.276 53.668 50.163 1.00 0.00 H -ATOM 4742 HB1 ALA L 1 8.558 54.727 52.800 1.00 0.00 H -ATOM 4743 HB2 ALA L 1 8.070 55.503 51.450 1.00 0.00 H -ATOM 4744 HB3 ALA L 1 7.048 54.495 52.227 1.00 0.00 H -ATOM 4745 H2 ALA L 1 7.351 52.394 52.389 1.00 0.00 H -ATOM 4746 H3 ALA L 1 7.230 51.935 50.829 1.00 0.00 H -ATOM 4747 N ASP L 2 10.433 52.721 52.337 1.00 0.00 N -ATOM 4748 CA ASP L 2 11.843 52.472 52.611 1.00 0.00 C -ATOM 4749 C ASP L 2 12.153 50.998 52.302 1.00 0.00 C -ATOM 4750 O ASP L 2 13.267 50.509 52.524 1.00 0.00 O -ATOM 4751 CB ASP L 2 12.116 52.757 54.088 1.00 0.00 C -ATOM 4752 CG ASP L 2 13.542 53.168 54.350 1.00 0.00 C -ATOM 4753 OD1 ASP L 2 14.224 53.628 53.404 1.00 0.00 O -ATOM 4754 OD2 ASP L 2 13.978 53.045 55.514 1.00 0.00 O -ATOM 4755 H ASP L 2 9.666 52.410 52.977 1.00 0.00 H -ATOM 4756 HA ASP L 2 12.376 53.018 51.969 1.00 0.00 H -ATOM 4757 HB2 ASP L 2 11.509 53.492 54.374 1.00 0.00 H -ATOM 4758 HB3 ASP L 2 11.918 51.928 54.601 1.00 0.00 H -ATOM 4759 N CYS L 3 11.156 50.306 51.769 1.00 0.00 N -ATOM 4760 CA CYS L 3 11.242 48.880 51.526 1.00 0.00 C -ATOM 4761 C CYS L 3 12.407 48.449 50.634 1.00 0.00 C -ATOM 4762 O CYS L 3 12.877 49.207 49.778 1.00 0.00 O -ATOM 4763 CB CYS L 3 9.912 48.371 50.954 1.00 0.00 C -ATOM 4764 SG CYS L 3 9.588 48.883 49.236 1.00 0.00 S -ATOM 4765 H CYS L 3 10.309 50.876 51.541 1.00 0.00 H -ATOM 4766 HA CYS L 3 11.353 48.408 52.426 1.00 0.00 H -ATOM 4767 HB2 CYS L 3 9.922 47.375 50.983 1.00 0.00 H -ATOM 4768 HB3 CYS L 3 9.174 48.722 51.525 1.00 0.00 H -ATOM 4769 N GLY L 4 12.916 47.251 50.904 1.00 0.00 N -ATOM 4770 CA GLY L 4 13.926 46.648 50.060 1.00 0.00 C -ATOM 4771 C GLY L 4 15.324 47.198 50.154 1.00 0.00 C -ATOM 4772 O GLY L 4 16.202 46.716 49.439 1.00 0.00 O -ATOM 4773 H GLY L 4 12.530 46.799 51.757 1.00 0.00 H -ATOM 4774 HA2 GLY L 4 13.953 45.629 50.252 1.00 0.00 H -ATOM 4775 HA3 GLY L 4 13.609 46.703 49.073 1.00 0.00 H -ATOM 4776 N LEU L 5 15.537 48.205 51.003 1.00 0.00 N -ATOM 4777 CA LEU L 5 16.871 48.772 51.201 1.00 0.00 C -ATOM 4778 C LEU L 5 17.388 48.354 52.573 1.00 0.00 C -ATOM 4779 O LEU L 5 16.906 48.824 53.596 1.00 0.00 O -ATOM 4780 CB LEU L 5 16.838 50.300 51.075 1.00 0.00 C -ATOM 4781 CG LEU L 5 16.425 50.878 49.713 1.00 0.00 C -ATOM 4782 CD1 LEU L 5 16.218 52.385 49.826 1.00 0.00 C -ATOM 4783 CD2 LEU L 5 17.469 50.536 48.654 1.00 0.00 C -ATOM 4784 H LEU L 5 14.692 48.543 51.499 1.00 0.00 H -ATOM 4785 HA LEU L 5 17.482 48.401 50.505 1.00 0.00 H -ATOM 4786 HB2 LEU L 5 16.190 50.648 51.751 1.00 0.00 H -ATOM 4787 HB3 LEU L 5 17.753 50.643 51.276 1.00 0.00 H -ATOM 4788 HG LEU L 5 15.575 50.447 49.424 1.00 0.00 H -ATOM 4789 HD11 LEU L 5 17.070 52.816 50.122 1.00 0.00 H -ATOM 4790 HD12 LEU L 5 15.950 52.752 48.935 1.00 0.00 H -ATOM 4791 HD13 LEU L 5 15.499 52.573 50.495 1.00 0.00 H -ATOM 4792 HD21 LEU L 5 17.551 49.542 48.576 1.00 0.00 H -ATOM 4793 HD22 LEU L 5 17.187 50.918 47.774 1.00 0.00 H -ATOM 4794 HD23 LEU L 5 18.352 50.924 48.920 1.00 0.00 H -ATOM 4795 N ARG L 6 18.353 47.442 52.588 1.00 0.00 N -ATOM 4796 CA ARG L 6 18.864 46.876 53.837 1.00 0.00 C -ATOM 4797 C ARG L 6 19.782 47.816 54.613 1.00 0.00 C -ATOM 4798 O ARG L 6 20.756 48.343 54.062 1.00 0.00 O -ATOM 4799 CB ARG L 6 19.588 45.561 53.545 1.00 0.00 C -ATOM 4800 CG ARG L 6 18.688 44.531 52.851 1.00 0.00 C -ATOM 4801 CD ARG L 6 19.483 43.341 52.374 1.00 0.00 C -ATOM 4802 NE ARG L 6 20.469 43.710 51.363 1.00 0.00 N -ATOM 4803 CZ ARG L 6 21.378 42.877 50.867 1.00 0.00 C -ATOM 4804 NH1 ARG L 6 21.437 41.625 51.293 1.00 0.00 N -ATOM 4805 NH2 ARG L 6 22.228 43.297 49.940 1.00 0.00 N -ATOM 4806 H ARG L 6 18.710 47.168 51.651 1.00 0.00 H -ATOM 4807 HA ARG L 6 18.071 46.638 54.431 1.00 0.00 H -ATOM 4808 HB2 ARG L 6 20.352 45.748 52.946 1.00 0.00 H -ATOM 4809 HB3 ARG L 6 19.890 45.171 54.401 1.00 0.00 H -ATOM 4810 HG2 ARG L 6 17.998 44.217 53.496 1.00 0.00 H -ATOM 4811 HG3 ARG L 6 18.253 44.960 52.065 1.00 0.00 H -ATOM 4812 HD2 ARG L 6 19.953 42.941 53.159 1.00 0.00 H -ATOM 4813 HD3 ARG L 6 18.849 42.675 51.985 1.00 0.00 H -ATOM 4814 HE ARG L 6 20.460 44.656 51.020 1.00 0.00 H -ATOM 4815 HH11 ARG L 6 20.795 41.278 51.972 1.00 0.00 H -ATOM 4816 HH12 ARG L 6 22.143 41.006 50.924 1.00 0.00 H -ATOM 4817 HH21 ARG L 6 22.167 44.240 49.603 1.00 0.00 H -ATOM 4818 HH22 ARG L 6 22.924 42.681 49.578 1.00 0.00 H -ATOM 4819 N PRO L 7 19.488 48.031 55.908 1.00 0.00 N -ATOM 4820 CA PRO L 7 20.295 48.909 56.759 1.00 0.00 C -ATOM 4821 C PRO L 7 21.787 48.613 56.678 1.00 0.00 C -ATOM 4822 O PRO L 7 22.604 49.536 56.558 1.00 0.00 O -ATOM 4823 CB PRO L 7 19.732 48.635 58.152 1.00 0.00 C -ATOM 4824 CG PRO L 7 18.277 48.442 57.876 1.00 0.00 C -ATOM 4825 CD PRO L 7 18.282 47.566 56.625 1.00 0.00 C -ATOM 4826 HA PRO L 7 20.112 49.884 56.538 1.00 0.00 H -ATOM 4827 HB2 PRO L 7 20.135 47.813 58.541 1.00 0.00 H -ATOM 4828 HB3 PRO L 7 19.883 49.411 58.755 1.00 0.00 H -ATOM 4829 HG2 PRO L 7 17.830 47.971 58.627 1.00 0.00 H -ATOM 4830 HG3 PRO L 7 17.831 49.309 57.690 1.00 0.00 H -ATOM 4831 HD2 PRO L 7 18.362 46.604 56.864 1.00 0.00 H -ATOM 4832 HD3 PRO L 7 17.464 47.720 56.079 1.00 0.00 H -ATOM 4833 N LEU L 8 22.148 47.333 56.668 1.00 0.00 N -ATOM 4834 CA LEU L 8 23.557 46.962 56.681 1.00 0.00 C -ATOM 4835 C LEU L 8 24.204 46.810 55.319 1.00 0.00 C -ATOM 4836 O LEU L 8 25.403 46.546 55.234 1.00 0.00 O -ATOM 4837 CB LEU L 8 23.772 45.697 57.520 1.00 0.00 C -ATOM 4838 CG LEU L 8 23.483 45.887 59.016 1.00 0.00 C -ATOM 4839 CD1 LEU L 8 23.594 44.557 59.768 1.00 0.00 C -ATOM 4840 CD2 LEU L 8 24.462 46.919 59.591 1.00 0.00 C -ATOM 4841 H LEU L 8 21.372 46.655 56.651 1.00 0.00 H -ATOM 4842 HA LEU L 8 24.070 47.682 57.201 1.00 0.00 H -ATOM 4843 HB2 LEU L 8 23.158 45.001 57.187 1.00 0.00 H -ATOM 4844 HB3 LEU L 8 24.715 45.428 57.432 1.00 0.00 H -ATOM 4845 HG LEU L 8 22.558 46.250 59.124 1.00 0.00 H -ATOM 4846 HD11 LEU L 8 24.518 44.195 59.661 1.00 0.00 H -ATOM 4847 HD12 LEU L 8 23.402 44.709 60.736 1.00 0.00 H -ATOM 4848 HD13 LEU L 8 22.933 43.910 59.391 1.00 0.00 H -ATOM 4849 HD21 LEU L 8 24.343 47.787 59.111 1.00 0.00 H -ATOM 4850 HD22 LEU L 8 24.274 47.043 60.564 1.00 0.00 H -ATOM 4851 HD23 LEU L 8 25.397 46.590 59.467 1.00 0.00 H -ATOM 4852 N PHE L 9 23.427 46.969 54.255 1.00 0.00 N -ATOM 4853 CA PHE L 9 23.983 46.852 52.912 1.00 0.00 C -ATOM 4854 C PHE L 9 23.682 48.069 52.024 1.00 0.00 C -ATOM 4855 O PHE L 9 24.493 48.993 51.978 1.00 0.00 O -ATOM 4856 CB PHE L 9 23.565 45.514 52.266 1.00 0.00 C -ATOM 4857 CG PHE L 9 24.138 44.311 52.968 1.00 0.00 C -ATOM 4858 CD1 PHE L 9 25.416 43.864 52.669 1.00 0.00 C -ATOM 4859 CD2 PHE L 9 23.434 43.682 53.992 1.00 0.00 C -ATOM 4860 CE1 PHE L 9 25.993 42.815 53.379 1.00 0.00 C -ATOM 4861 CE2 PHE L 9 24.007 42.628 54.711 1.00 0.00 C -ATOM 4862 CZ PHE L 9 25.283 42.197 54.405 1.00 0.00 C -ATOM 4863 H PHE L 9 22.438 47.174 54.454 1.00 0.00 H -ATOM 4864 HA PHE L 9 24.991 46.812 53.010 1.00 0.00 H -ATOM 4865 HB2 PHE L 9 22.583 45.457 52.309 1.00 0.00 H -ATOM 4866 HB3 PHE L 9 23.895 45.516 51.339 1.00 0.00 H -ATOM 4867 HD1 PHE L 9 25.936 44.297 51.936 1.00 0.00 H -ATOM 4868 HD2 PHE L 9 22.510 43.985 54.218 1.00 0.00 H -ATOM 4869 HE1 PHE L 9 26.921 42.508 53.145 1.00 0.00 H -ATOM 4870 HE2 PHE L 9 23.475 42.189 55.452 1.00 0.00 H -ATOM 4871 HZ PHE L 9 25.703 41.446 54.913 1.00 0.00 H -ATOM 4872 N GLU L 10 22.511 48.115 51.386 1.00 0.00 N -ATOM 4873 CA GLU L 10 22.180 49.231 50.502 1.00 0.00 C -ATOM 4874 C GLU L 10 22.349 50.607 51.138 1.00 0.00 C -ATOM 4875 O GLU L 10 22.947 51.501 50.534 1.00 0.00 O -ATOM 4876 CB GLU L 10 20.765 49.092 49.938 1.00 0.00 C -ATOM 4877 CG GLU L 10 20.635 48.049 48.816 1.00 0.00 C -ATOM 4878 CD GLU L 10 20.610 46.615 49.323 1.00 0.00 C -ATOM 4879 OE1 GLU L 10 20.165 46.407 50.468 1.00 0.00 O -ATOM 4880 OE2 GLU L 10 21.015 45.697 48.579 1.00 0.00 O -ATOM 4881 H GLU L 10 21.881 47.318 51.567 1.00 0.00 H -ATOM 4882 HA GLU L 10 22.759 49.177 49.662 1.00 0.00 H -ATOM 4883 HB2 GLU L 10 20.173 48.807 50.669 1.00 0.00 H -ATOM 4884 HB3 GLU L 10 20.501 49.960 49.560 1.00 0.00 H -ATOM 4885 HG2 GLU L 10 19.788 48.215 48.346 1.00 0.00 H -ATOM 4886 HG3 GLU L 10 21.414 48.143 48.223 1.00 0.00 H -ATOM 4887 N LYS L 11 21.849 50.765 52.361 1.00 0.00 N -ATOM 4888 CA LYS L 11 21.933 52.042 53.081 1.00 0.00 C -ATOM 4889 C LYS L 11 23.367 52.529 53.322 1.00 0.00 C -ATOM 4890 O LYS L 11 23.599 53.727 53.419 1.00 0.00 O -ATOM 4891 CB LYS L 11 21.206 51.953 54.423 1.00 0.00 C -ATOM 4892 CG LYS L 11 19.719 51.697 54.314 1.00 0.00 C -ATOM 4893 CD LYS L 11 18.989 52.891 53.736 1.00 0.00 C -ATOM 4894 CE LYS L 11 17.486 52.731 53.894 1.00 0.00 C -ATOM 4895 NZ LYS L 11 17.086 52.528 55.318 1.00 0.00 N -ATOM 4896 H LYS L 11 21.398 49.917 52.761 1.00 0.00 H -ATOM 4897 HA LYS L 11 21.440 52.750 52.541 1.00 0.00 H -ATOM 4898 HB2 LYS L 11 21.618 51.209 54.950 1.00 0.00 H -ATOM 4899 HB3 LYS L 11 21.345 52.818 54.908 1.00 0.00 H -ATOM 4900 HG2 LYS L 11 19.565 50.904 53.720 1.00 0.00 H -ATOM 4901 HG3 LYS L 11 19.351 51.501 55.225 1.00 0.00 H -ATOM 4902 HD2 LYS L 11 19.272 53.710 54.220 1.00 0.00 H -ATOM 4903 HD3 LYS L 11 19.199 52.964 52.769 1.00 0.00 H -ATOM 4904 HE2 LYS L 11 17.031 53.554 53.541 1.00 0.00 H -ATOM 4905 HE3 LYS L 11 17.183 51.940 53.353 1.00 0.00 H -ATOM 4906 HZ1 LYS L 11 16.850 53.410 55.723 1.00 0.00 H -ATOM 4907 HZ2 LYS L 11 16.296 51.918 55.354 1.00 0.00 H -ATOM 4908 HZ3 LYS L 11 17.848 52.121 55.819 1.00 0.00 H -ATOM 4909 N LYS L 12 24.318 51.602 53.422 1.00 0.00 N -ATOM 4910 CA LYS L 12 25.723 51.936 53.653 1.00 0.00 C -ATOM 4911 C LYS L 12 26.548 51.713 52.401 1.00 0.00 C -ATOM 4912 O LYS L 12 27.777 51.797 52.442 1.00 0.00 O -ATOM 4913 CB LYS L 12 26.296 51.071 54.777 1.00 0.00 C -ATOM 4914 CG LYS L 12 25.569 51.238 56.079 1.00 0.00 C -ATOM 4915 CD LYS L 12 25.945 50.173 57.087 1.00 0.00 C -ATOM 4916 CE LYS L 12 27.381 50.284 57.510 1.00 0.00 C -ATOM 4917 NZ LYS L 12 27.554 49.570 58.805 1.00 0.00 N -ATOM 4918 H LYS L 12 23.976 50.621 53.322 1.00 0.00 H -ATOM 4919 HA LYS L 12 25.785 52.907 53.917 1.00 0.00 H -ATOM 4920 HB2 LYS L 12 26.234 50.118 54.493 1.00 0.00 H -ATOM 4921 HB3 LYS L 12 27.251 51.327 54.904 1.00 0.00 H -ATOM 4922 HG2 LYS L 12 25.786 52.140 56.469 1.00 0.00 H -ATOM 4923 HG3 LYS L 12 24.577 51.191 55.917 1.00 0.00 H -ATOM 4924 HD2 LYS L 12 25.361 50.273 57.892 1.00 0.00 H -ATOM 4925 HD3 LYS L 12 25.797 49.275 56.675 1.00 0.00 H -ATOM 4926 HE2 LYS L 12 27.964 49.862 56.826 1.00 0.00 H -ATOM 4927 HE3 LYS L 12 27.621 51.240 57.632 1.00 0.00 H -ATOM 4928 HZ1 LYS L 12 27.677 50.238 59.538 1.00 0.00 H -ATOM 4929 HZ2 LYS L 12 26.743 49.016 58.989 1.00 0.00 H -ATOM 4930 HZ3 LYS L 12 28.358 48.979 58.753 1.00 0.00 H -ATOM 4931 N SER L 13 25.874 51.401 51.298 1.00 0.00 N -ATOM 4932 CA SER L 13 26.529 51.119 50.028 1.00 0.00 C -ATOM 4933 C SER L 13 27.532 49.959 50.129 1.00 0.00 C -ATOM 4934 O SER L 13 28.642 50.027 49.587 1.00 0.00 O -ATOM 4935 CB SER L 13 27.202 52.384 49.477 1.00 0.00 C -ATOM 4936 OG SER L 13 27.352 52.303 48.068 1.00 0.00 O -ATOM 4937 H SER L 13 24.835 51.376 51.422 1.00 0.00 H -ATOM 4938 HA SER L 13 25.820 50.849 49.359 1.00 0.00 H -ATOM 4939 HB2 SER L 13 26.635 53.169 49.699 1.00 0.00 H -ATOM 4940 HB3 SER L 13 28.100 52.474 49.894 1.00 0.00 H -ATOM 4941 HG SER L 13 26.481 52.041 47.656 1.00 0.00 H -ATOM 4942 N LEU L 14 27.143 48.910 50.850 1.00 0.00 N -ATOM 4943 CA LEU L 14 27.950 47.700 50.957 1.00 0.00 C -ATOM 4944 C LEU L 14 27.175 46.597 50.248 1.00 0.00 C -ATOM 4945 O LEU L 14 25.948 46.581 50.285 1.00 0.00 O -ATOM 4946 CB LEU L 14 28.170 47.319 52.422 1.00 0.00 C -ATOM 4947 CG LEU L 14 29.055 48.245 53.259 1.00 0.00 C -ATOM 4948 CD1 LEU L 14 29.013 47.803 54.716 1.00 0.00 C -ATOM 4949 CD2 LEU L 14 30.485 48.215 52.724 1.00 0.00 C -ATOM 4950 H LEU L 14 26.224 49.028 51.325 1.00 0.00 H -ATOM 4951 HA LEU L 14 28.806 47.842 50.480 1.00 0.00 H -ATOM 4952 HB2 LEU L 14 27.274 47.284 52.866 1.00 0.00 H -ATOM 4953 HB3 LEU L 14 28.587 46.411 52.442 1.00 0.00 H -ATOM 4954 HG LEU L 14 28.713 49.176 53.185 1.00 0.00 H -ATOM 4955 HD11 LEU L 14 29.349 46.864 54.790 1.00 0.00 H -ATOM 4956 HD12 LEU L 14 29.591 48.407 55.265 1.00 0.00 H -ATOM 4957 HD13 LEU L 14 28.072 47.848 55.051 1.00 0.00 H -ATOM 4958 HD21 LEU L 14 30.490 48.522 51.773 1.00 0.00 H -ATOM 4959 HD22 LEU L 14 31.058 48.822 53.275 1.00 0.00 H -ATOM 4960 HD23 LEU L 14 30.839 47.282 52.776 1.00 0.00 H -ATOM 4961 N GLU L 15 27.883 45.699 49.581 1.00 0.00 N -ATOM 4962 CA GLU L 15 27.243 44.615 48.849 1.00 0.00 C -ATOM 4963 C GLU L 15 27.425 43.304 49.587 1.00 0.00 C -ATOM 4964 O GLU L 15 28.469 43.087 50.214 1.00 0.00 O -ATOM 4965 CB GLU L 15 27.869 44.480 47.466 1.00 0.00 C -ATOM 4966 CG GLU L 15 27.767 45.729 46.626 1.00 0.00 C -ATOM 4967 CD GLU L 15 28.236 45.515 45.202 1.00 0.00 C -ATOM 4968 OE1 GLU L 15 28.823 44.446 44.915 1.00 0.00 O -ATOM 4969 OE2 GLU L 15 28.005 46.420 44.369 1.00 0.00 O -ATOM 4970 H GLU L 15 28.912 45.831 49.624 1.00 0.00 H -ATOM 4971 HA GLU L 15 26.262 44.811 48.744 1.00 0.00 H -ATOM 4972 HB2 GLU L 15 28.825 44.276 47.589 1.00 0.00 H -ATOM 4973 HB3 GLU L 15 27.396 43.758 46.992 1.00 0.00 H -ATOM 4974 HG2 GLU L 15 26.823 46.004 46.588 1.00 0.00 H -ATOM 4975 HG3 GLU L 15 28.340 46.423 47.024 1.00 0.00 H -ATOM 4976 N ASP L 16 26.420 42.432 49.536 1.00 0.00 N -ATOM 4977 CA ASP L 16 26.593 41.115 50.129 1.00 0.00 C -ATOM 4978 C ASP L 16 27.445 40.226 49.228 1.00 0.00 C -ATOM 4979 O ASP L 16 27.764 40.589 48.087 1.00 0.00 O -ATOM 4980 CB ASP L 16 25.263 40.457 50.562 1.00 0.00 C -ATOM 4981 CG ASP L 16 24.396 40.015 49.403 1.00 0.00 C -ATOM 4982 OD1 ASP L 16 24.881 39.297 48.509 1.00 0.00 O -ATOM 4983 OD2 ASP L 16 23.194 40.342 49.430 1.00 0.00 O -ATOM 4984 H ASP L 16 25.570 42.755 49.071 1.00 0.00 H -ATOM 4985 HA ASP L 16 27.103 41.236 50.988 1.00 0.00 H -ATOM 4986 HB2 ASP L 16 25.490 39.663 51.119 1.00 0.00 H -ATOM 4987 HB3 ASP L 16 24.763 41.124 51.107 1.00 0.00 H -ATOM 4988 N LYS L 17 27.800 39.065 49.758 1.00 0.00 N -ATOM 4989 CA LYS L 17 28.755 38.139 49.168 1.00 0.00 C -ATOM 4990 C LYS L 17 28.356 37.561 47.801 1.00 0.00 C -ATOM 4991 O LYS L 17 29.231 37.249 46.984 1.00 0.00 O -ATOM 4992 CB LYS L 17 29.051 37.035 50.209 1.00 0.00 C -ATOM 4993 CG LYS L 17 29.786 35.788 49.732 1.00 0.00 C -ATOM 4994 CD LYS L 17 31.174 36.082 49.167 1.00 0.00 C -ATOM 4995 CE LYS L 17 31.924 34.785 48.852 1.00 0.00 C -ATOM 4996 NZ LYS L 17 31.128 33.831 48.010 1.00 0.00 N -ATOM 4997 H LYS L 17 27.314 38.859 50.680 1.00 0.00 H -ATOM 4998 HA LYS L 17 29.654 38.620 49.057 1.00 0.00 H -ATOM 4999 HB2 LYS L 17 29.594 37.456 50.953 1.00 0.00 H -ATOM 5000 HB3 LYS L 17 28.165 36.747 50.606 1.00 0.00 H -ATOM 5001 HG2 LYS L 17 29.883 35.150 50.506 1.00 0.00 H -ATOM 5002 HG3 LYS L 17 29.237 35.338 49.018 1.00 0.00 H -ATOM 5003 HD2 LYS L 17 31.076 36.600 48.328 1.00 0.00 H -ATOM 5004 HD3 LYS L 17 31.695 36.590 49.839 1.00 0.00 H -ATOM 5005 HE2 LYS L 17 32.777 35.014 48.368 1.00 0.00 H -ATOM 5006 HE3 LYS L 17 32.165 34.332 49.719 1.00 0.00 H -ATOM 5007 HZ1 LYS L 17 30.973 32.992 48.527 1.00 0.00 H -ATOM 5008 HZ2 LYS L 17 30.254 34.253 47.778 1.00 0.00 H -ATOM 5009 HZ3 LYS L 17 31.639 33.628 47.178 1.00 0.00 H -ATOM 5010 N THR L 18 27.061 37.450 47.526 1.00 0.00 N -ATOM 5011 CA THR L 18 26.637 36.859 46.263 1.00 0.00 C -ATOM 5012 C THR L 18 25.613 37.641 45.446 1.00 0.00 C -ATOM 5013 O THR L 18 25.082 37.105 44.468 1.00 0.00 O -ATOM 5014 CB THR L 18 26.059 35.442 46.472 1.00 0.00 C -ATOM 5015 OG1 THR L 18 24.917 35.510 47.331 1.00 0.00 O -ATOM 5016 CG2 THR L 18 27.091 34.515 47.084 1.00 0.00 C -ATOM 5017 H THR L 18 26.420 37.800 48.246 1.00 0.00 H -ATOM 5018 HA THR L 18 27.475 36.728 45.676 1.00 0.00 H -ATOM 5019 HB THR L 18 25.759 35.076 45.568 1.00 0.00 H -ATOM 5020 HG21 THR L 18 26.881 33.563 46.846 1.00 0.00 H -ATOM 5021 HG22 THR L 18 28.005 34.744 46.738 1.00 0.00 H -ATOM 5022 HG23 THR L 18 27.087 34.610 48.083 1.00 0.00 H -ATOM 5023 HG1 THR L 18 24.793 36.447 47.676 1.00 0.00 H -ATOM 5024 N GLU L 19 25.320 38.888 45.807 1.00 0.00 N -ATOM 5025 CA GLU L 19 24.288 39.604 45.062 1.00 0.00 C -ATOM 5026 C GLU L 19 24.681 39.893 43.616 1.00 0.00 C -ATOM 5027 O GLU L 19 23.813 39.987 42.744 1.00 0.00 O -ATOM 5028 CB GLU L 19 23.828 40.876 45.776 1.00 0.00 C -ATOM 5029 CG GLU L 19 24.887 41.937 45.967 1.00 0.00 C -ATOM 5030 CD GLU L 19 24.307 43.200 46.567 1.00 0.00 C -ATOM 5031 OE1 GLU L 19 24.236 43.301 47.808 1.00 0.00 O -ATOM 5032 OE2 GLU L 19 23.898 44.085 45.793 1.00 0.00 O -ATOM 5033 H GLU L 19 25.842 39.268 46.591 1.00 0.00 H -ATOM 5034 HA GLU L 19 23.428 39.063 45.073 1.00 0.00 H -ATOM 5035 HB2 GLU L 19 23.097 41.272 45.235 1.00 0.00 H -ATOM 5036 HB3 GLU L 19 23.500 40.612 46.673 1.00 0.00 H -ATOM 5037 HG2 GLU L 19 25.561 41.596 46.590 1.00 0.00 H -ATOM 5038 HG3 GLU L 19 25.259 42.169 45.091 1.00 0.00 H -ATOM 5039 N ARG L 20 25.979 39.972 43.347 1.00 0.00 N -ATOM 5040 CA ARG L 20 26.451 40.220 41.989 1.00 0.00 C -ATOM 5041 C ARG L 20 26.006 39.095 41.057 1.00 0.00 C -ATOM 5042 O ARG L 20 25.704 39.336 39.890 1.00 0.00 O -ATOM 5043 CB ARG L 20 27.971 40.346 41.956 1.00 0.00 C -ATOM 5044 CG ARG L 20 28.502 41.038 40.708 1.00 0.00 C -ATOM 5045 CD ARG L 20 29.100 42.399 41.039 1.00 0.00 C -ATOM 5046 NE ARG L 20 30.208 42.266 41.986 1.00 0.00 N -ATOM 5047 CZ ARG L 20 30.787 43.277 42.632 1.00 0.00 C -ATOM 5048 NH1 ARG L 20 30.384 44.527 42.435 1.00 0.00 N -ATOM 5049 NH2 ARG L 20 31.753 43.026 43.509 1.00 0.00 N -ATOM 5050 H ARG L 20 26.606 39.846 44.159 1.00 0.00 H -ATOM 5051 HA ARG L 20 26.057 41.083 41.660 1.00 0.00 H -ATOM 5052 HB2 ARG L 20 28.259 40.875 42.747 1.00 0.00 H -ATOM 5053 HB3 ARG L 20 28.363 39.433 41.990 1.00 0.00 H -ATOM 5054 HG2 ARG L 20 29.214 40.478 40.295 1.00 0.00 H -ATOM 5055 HG3 ARG L 20 27.757 41.176 40.063 1.00 0.00 H -ATOM 5056 HD2 ARG L 20 29.433 42.803 40.197 1.00 0.00 H -ATOM 5057 HD3 ARG L 20 28.388 42.959 41.443 1.00 0.00 H -ATOM 5058 HE ARG L 20 30.562 41.335 42.164 1.00 0.00 H -ATOM 5059 HH11 ARG L 20 29.628 44.727 41.815 1.00 0.00 H -ATOM 5060 HH12 ARG L 20 30.844 45.280 42.916 1.00 0.00 H -ATOM 5061 HH21 ARG L 20 32.026 42.081 43.694 1.00 0.00 H -ATOM 5062 HH22 ARG L 20 32.206 43.779 43.985 1.00 0.00 H -ATOM 5063 N GLU L 21 25.966 37.869 41.569 1.00 0.00 N -ATOM 5064 CA GLU L 21 25.497 36.723 40.791 1.00 0.00 C -ATOM 5065 C GLU L 21 24.087 36.998 40.241 1.00 0.00 C -ATOM 5066 O GLU L 21 23.796 36.713 39.083 1.00 0.00 O -ATOM 5067 CB GLU L 21 25.490 35.459 41.661 1.00 0.00 C -ATOM 5068 CG GLU L 21 25.220 34.163 40.909 1.00 0.00 C -ATOM 5069 CD GLU L 21 25.021 32.951 41.825 1.00 0.00 C -ATOM 5070 OE1 GLU L 21 25.346 33.026 43.034 1.00 0.00 O -ATOM 5071 OE2 GLU L 21 24.531 31.912 41.327 1.00 0.00 O -ATOM 5072 H GLU L 21 26.291 37.796 42.553 1.00 0.00 H -ATOM 5073 HA GLU L 21 26.121 36.552 40.027 1.00 0.00 H -ATOM 5074 HB2 GLU L 21 26.381 35.381 42.080 1.00 0.00 H -ATOM 5075 HB3 GLU L 21 24.779 35.566 42.337 1.00 0.00 H -ATOM 5076 HG2 GLU L 21 24.392 34.272 40.387 1.00 0.00 H -ATOM 5077 HG3 GLU L 21 25.995 33.968 40.334 1.00 0.00 H -ATOM 5078 N LEU L 22 23.232 37.614 41.055 1.00 0.00 N -ATOM 5079 CA LEU L 22 21.871 37.922 40.628 1.00 0.00 C -ATOM 5080 C LEU L 22 21.867 38.993 39.548 1.00 0.00 C -ATOM 5081 O LEU L 22 21.231 38.829 38.509 1.00 0.00 O -ATOM 5082 CB LEU L 22 21.020 38.409 41.804 1.00 0.00 C -ATOM 5083 CG LEU L 22 20.907 37.552 43.065 1.00 0.00 C -ATOM 5084 CD1 LEU L 22 19.901 38.187 44.007 1.00 0.00 C -ATOM 5085 CD2 LEU L 22 20.457 36.159 42.701 1.00 0.00 C -ATOM 5086 H LEU L 22 23.608 37.848 41.990 1.00 0.00 H -ATOM 5087 HA LEU L 22 21.457 37.086 40.249 1.00 0.00 H -ATOM 5088 HB2 LEU L 22 21.385 39.309 42.090 1.00 0.00 H -ATOM 5089 HB3 LEU L 22 20.081 38.555 41.459 1.00 0.00 H -ATOM 5090 HG LEU L 22 21.796 37.507 43.507 1.00 0.00 H -ATOM 5091 HD11 LEU L 22 19.008 38.243 43.558 1.00 0.00 H -ATOM 5092 HD12 LEU L 22 19.820 37.632 44.836 1.00 0.00 H -ATOM 5093 HD13 LEU L 22 20.206 39.108 44.253 1.00 0.00 H -ATOM 5094 HD21 LEU L 22 21.120 35.738 42.078 1.00 0.00 H -ATOM 5095 HD22 LEU L 22 20.383 35.597 43.528 1.00 0.00 H -ATOM 5096 HD23 LEU L 22 19.562 36.196 42.250 1.00 0.00 H -ATOM 5097 N LEU L 23 22.559 40.100 39.806 1.00 0.00 N -ATOM 5098 CA LEU L 23 22.580 41.222 38.875 1.00 0.00 C -ATOM 5099 C LEU L 23 23.162 40.825 37.527 1.00 0.00 C -ATOM 5100 O LEU L 23 22.669 41.249 36.488 1.00 0.00 O -ATOM 5101 CB LEU L 23 23.336 42.419 39.471 1.00 0.00 C -ATOM 5102 CG LEU L 23 22.605 43.289 40.520 1.00 0.00 C -ATOM 5103 CD1 LEU L 23 21.353 43.939 39.936 1.00 0.00 C -ATOM 5104 CD2 LEU L 23 22.218 42.478 41.751 1.00 0.00 C -ATOM 5105 H LEU L 23 23.071 40.094 40.709 1.00 0.00 H -ATOM 5106 HA LEU L 23 21.631 41.538 38.732 1.00 0.00 H -ATOM 5107 HB2 LEU L 23 24.166 42.069 39.911 1.00 0.00 H -ATOM 5108 HB3 LEU L 23 23.593 43.026 38.718 1.00 0.00 H -ATOM 5109 HG LEU L 23 23.234 44.001 40.837 1.00 0.00 H -ATOM 5110 HD11 LEU L 23 20.725 43.227 39.622 1.00 0.00 H -ATOM 5111 HD12 LEU L 23 20.907 44.492 40.639 1.00 0.00 H -ATOM 5112 HD13 LEU L 23 21.610 44.522 39.166 1.00 0.00 H -ATOM 5113 HD21 LEU L 23 23.042 42.100 42.174 1.00 0.00 H -ATOM 5114 HD22 LEU L 23 21.749 43.070 42.407 1.00 0.00 H -ATOM 5115 HD23 LEU L 23 21.609 41.732 41.481 1.00 0.00 H -ATOM 5116 N GLU L 24 24.157 39.947 37.555 1.00 0.00 N -ATOM 5117 CA GLU L 24 24.807 39.471 36.340 1.00 0.00 C -ATOM 5118 C GLU L 24 23.927 38.536 35.522 1.00 0.00 C -ATOM 5119 O GLU L 24 24.238 38.248 34.365 1.00 0.00 O -ATOM 5120 CB GLU L 24 26.116 38.764 36.680 1.00 0.00 C -ATOM 5121 CG GLU L 24 27.174 39.678 37.268 1.00 0.00 C -ATOM 5122 CD GLU L 24 28.467 38.953 37.620 1.00 0.00 C -ATOM 5123 OE1 GLU L 24 28.460 37.704 37.723 1.00 0.00 O -ATOM 5124 OE2 GLU L 24 29.498 39.644 37.798 1.00 0.00 O -ATOM 5125 H GLU L 24 24.430 39.631 38.510 1.00 0.00 H -ATOM 5126 HA GLU L 24 25.075 40.266 35.767 1.00 0.00 H -ATOM 5127 HB2 GLU L 24 25.917 38.069 37.348 1.00 0.00 H -ATOM 5128 HB3 GLU L 24 26.478 38.384 35.847 1.00 0.00 H -ATOM 5129 HG2 GLU L 24 27.396 40.367 36.601 1.00 0.00 H -ATOM 5130 HG3 GLU L 24 26.822 40.070 38.100 1.00 0.00 H -ATOM 5131 N SER L 25 22.850 38.036 36.119 1.00 0.00 N -ATOM 5132 CA SER L 25 21.953 37.130 35.413 1.00 0.00 C -ATOM 5133 C SER L 25 20.845 37.885 34.688 1.00 0.00 C -ATOM 5134 O SER L 25 20.088 37.291 33.925 1.00 0.00 O -ATOM 5135 CB SER L 25 21.330 36.115 36.378 1.00 0.00 C -ATOM 5136 OG SER L 25 20.349 36.715 37.212 1.00 0.00 O -ATOM 5137 H SER L 25 22.710 38.338 37.098 1.00 0.00 H -ATOM 5138 HA SER L 25 22.492 36.632 34.720 1.00 0.00 H -ATOM 5139 HB2 SER L 25 20.901 35.388 35.846 1.00 0.00 H -ATOM 5140 HB3 SER L 25 22.052 35.734 36.952 1.00 0.00 H -ATOM 5141 HG SER L 25 20.739 37.519 37.657 1.00 0.00 H -ATOM 5142 N TYR L 26 20.733 39.185 34.939 1.00 0.00 N -ATOM 5143 CA TYR L 26 19.659 39.971 34.350 1.00 0.00 C -ATOM 5144 C TYR L 26 19.983 40.435 32.931 1.00 0.00 C -ATOM 5145 O TYR L 26 20.420 41.563 32.729 1.00 0.00 O -ATOM 5146 CB TYR L 26 19.402 41.172 35.211 1.00 0.00 C -ATOM 5147 CG TYR L 26 18.841 40.815 36.568 1.00 0.00 C -ATOM 5148 CD1 TYR L 26 18.313 39.533 36.807 1.00 0.00 C -ATOM 5149 CD2 TYR L 26 18.839 41.760 37.610 1.00 0.00 C -ATOM 5150 CE1 TYR L 26 17.793 39.204 38.067 1.00 0.00 C -ATOM 5151 CE2 TYR L 26 18.319 41.430 38.870 1.00 0.00 C -ATOM 5152 CZ TYR L 26 17.796 40.150 39.096 1.00 0.00 C -ATOM 5153 OH TYR L 26 17.272 39.811 40.356 1.00 0.00 O -ATOM 5154 OXT TYR L 26 19.877 39.835 31.862 1.00 0.00 O -ATOM 5155 H TYR L 26 21.454 39.575 35.570 1.00 0.00 H -ATOM 5156 HA TYR L 26 18.828 39.393 34.306 1.00 0.00 H -ATOM 5157 HB2 TYR L 26 20.259 41.660 35.353 1.00 0.00 H -ATOM 5158 HB3 TYR L 26 18.743 41.764 34.756 1.00 0.00 H -ATOM 5159 HD1 TYR L 26 18.307 38.857 36.081 1.00 0.00 H -ATOM 5160 HD2 TYR L 26 19.209 42.664 37.453 1.00 0.00 H -ATOM 5161 HE1 TYR L 26 17.420 38.290 38.229 1.00 0.00 H -ATOM 5162 HE2 TYR L 26 18.321 42.104 39.604 1.00 0.00 H -ATOM 5163 HH TYR L 26 17.300 38.822 40.451 1.00 0.00 H \ No newline at end of file diff --git a/unidock_tools/tests/ut/confgen/test_confgen.py b/unidock_tools/tests/ut/confgen/test_confgen.py new file mode 100644 index 00000000..c73d47bc --- /dev/null +++ b/unidock_tools/tests/ut/confgen/test_confgen.py @@ -0,0 +1,31 @@ +import os +import pytest + + +@pytest.fixture +def input_ligand(): + return os.path.join(os.path.dirname(os.path.dirname(os.path.dirname(__file__))), "inputs", "Imatinib.sdf") + + +def test_confgen_cdpkit(input_ligand): + from rdkit import Chem + from unidock_tools.modules.confgen.cdpkit import CDPKitConfGenerator + + mol = Chem.SDMolSupplier(input_ligand, removeHs=False)[0] + + runner = CDPKitConfGenerator() + runner.check_env() + mol_confs = runner.generate_conformation(mol, max_num_confs_per_ligand=100) + assert len(mol_confs) == 100, "Failed generate enough conformation by cdpkit" + + +def test_confgen_obabel(input_ligand): + from rdkit import Chem + from unidock_tools.modules.confgen.obabel import OBabelConfGenerator + + mol = Chem.SDMolSupplier(input_ligand, removeHs=False)[0] + + runner = OBabelConfGenerator() + runner.check_env() + mol_confs = runner.generate_conformation(mol, max_num_confs_per_ligand=10) + assert len(mol_confs) == 10, "Failed generate enough conformation by obabel" \ No newline at end of file diff --git a/unidock_tools/tests/ut/dock/test_run_unidock.py b/unidock_tools/tests/ut/dock/test_run_unidock.py new file mode 100644 index 00000000..197dc41a --- /dev/null +++ b/unidock_tools/tests/ut/dock/test_run_unidock.py @@ -0,0 +1,54 @@ +from pathlib import Path +import os +import shutil +import uuid +import pytest + + +@pytest.fixture +def receptor(): + return Path(os.path.join(os.path.dirname(os.path.dirname(os.path.dirname(__file__))), + "inputs", "1iep_protein.pdbqt")) + + +@pytest.fixture +def ligand(): + return Path(os.path.join(os.path.dirname(os.path.dirname(os.path.dirname(__file__))), + "inputs", "1iep_ligand_prep.sdf")) + + +@pytest.fixture +def pocket(): + return [15.11, 53.98, 17.14, 19.23, 27.64, 24.19] + + +def test_run_unidock_vina(receptor, ligand, pocket): + from unidock_tools.modules.docking import run_unidock + + workdir = Path(f"./tmp+{uuid.uuid4()}") + workdir.mkdir(parents=True, exist_ok=True) + + result_ligands, scores_list = run_unidock( + receptor=receptor, + ligands=[ligand], + output_dir=workdir, + center_x=pocket[0], + center_y=pocket[1], + center_z=pocket[2], + size_x=pocket[3], + size_y=pocket[4], + size_z=pocket[5], + scoring="vina", + num_modes=10, + energy_range=6.0, + ) + + result_ligand = result_ligands[0] + assert os.path.exists(result_ligand) + + scores = scores_list[0] + assert len(scores) == 10 + for score in scores: + assert -20 <= score <= 0 + + shutil.rmtree(workdir, ignore_errors=True) \ No newline at end of file diff --git a/unidock_tools/tests/ut/ligprep/test_ligand_topo.py b/unidock_tools/tests/ut/ligprep/test_ligand_topo.py new file mode 100644 index 00000000..c70df144 --- /dev/null +++ b/unidock_tools/tests/ut/ligprep/test_ligand_topo.py @@ -0,0 +1,24 @@ +from pathlib import Path +import os +import pytest + + +@pytest.fixture +def input_ligand(): + return os.path.join(os.path.dirname(os.path.dirname(os.path.dirname(__file__))), "inputs", "Imatinib.sdf") + + +def test_ligand_topology(input_ligand): + from rdkit import Chem + from unidock_tools.modules.ligand_prep import TopologyBuilder + + mol = Chem.SDMolSupplier(input_ligand, removeHs=False)[0] + tb = TopologyBuilder(mol) + tb.build_molecular_graph() + + output_ligand = "Imatinib_prepared.sdf" + tb.write_sdf_file(output_ligand) + out_mol = Chem.SDMolSupplier(output_ligand, removeHs=False)[0] + assert out_mol.HasProp("fragInfo") and out_mol.HasProp("torsionInfo") and out_mol.HasProp("atomInfo"), "Failed to build molecular graph by TopologyBuilder" + + Path(output_ligand).unlink(missing_ok=True) \ No newline at end of file diff --git a/unidock_tools/tests/ut/proprep/test_pdb2pdbqt.py b/unidock_tools/tests/ut/proprep/test_pdb2pdbqt.py new file mode 100644 index 00000000..a10b81dd --- /dev/null +++ b/unidock_tools/tests/ut/proprep/test_pdb2pdbqt.py @@ -0,0 +1,16 @@ +from pathlib import Path +import os +import pytest + + +@pytest.fixture +def pdb_file(): + return os.path.join(os.path.dirname(os.path.dirname(os.path.dirname(__file__))), "inputs", "protein.pdb") + + +def test_pdb2pdbqt(pdb_file): + from unidock_tools.modules.protein_prep import pdb2pdbqt + pdbqt_file = Path("protein.pdbqt") + pdb2pdbqt(pdb_file, pdbqt_file) + assert os.path.exists(pdbqt_file) + pdbqt_file.unlink(missing_ok=True) \ No newline at end of file diff --git a/unidock_tools/tests/ut/test_unidock_tools.py b/unidock_tools/tests/ut/test_unidock_tools.py deleted file mode 100644 index 73b2e3c7..00000000 --- a/unidock_tools/tests/ut/test_unidock_tools.py +++ /dev/null @@ -1,88 +0,0 @@ -import os -import shutil -from pathlib import Path -import glob -import uuid -import subprocess -from argparse import Namespace -import unittest as ut - - -class TestUniDockTools(ut.TestCase): - def setUp(self): - self.workdir = Path(f"./tmp+{uuid.uuid4()}") - self.workdir.mkdir(parents=True, exist_ok=True) - self.receptor = os.path.join(os.path.dirname(__file__), "1bcu_protein.pdb") - self.ligand = os.path.join(os.path.dirname(__file__), "1bcu_ligand.sdf") - self.pocket = [5.0, 15.0, 50.0, 15, 15, 15] - - def tearDown(self): - shutil.rmtree(self.workdir, ignore_errors=True) - - def test_unidock_tools_func(self): - from unidock_tools.unidock import UniDock - - args = Namespace(**{ - "center_x": self.pocket[0], - "center_y": self.pocket[1], - "center_z": self.pocket[2], - "size_x": self.pocket[3], - "size_y": self.pocket[4], - "size_z": self.pocket[5], - "search_mode": "fast", - "num_modes": 1, - "receptor": self.receptor, - "dir": self.workdir.as_posix(), - }) - unidock_runner = UniDock(self.receptor, "vina", self.workdir.as_posix()) - unidock_runner.set_gpu_batch([self.ligand]) - unidock_runner._get_config(args) - unidock_runner.dock() - - result_ligand = glob.glob(os.path.join(self.workdir, "*_out.sdf"))[0] - self.assertTrue(os.path.exists(result_ligand)) - - score_line = "" - with open(result_ligand, "r") as f: - while True: - line = f.readline() - if line.startswith("> "): - score_line = f.readline().strip("\n") - break - if not line: - break - self.assertNotEqual(score_line, "") - score = float([e for e in score_line[len("ENERGY="):].split(" ") if e!=""][0]) - self.assertLess(score, 0) - - - def test_unidock_tools_entrypoint(self): - cmd = f"Unidock --receptor {self.receptor} --gpu_batch {self.ligand} --dir {self.workdir.as_posix()} \ - --center_x {self.pocket[0]} --center_y {self.pocket[1]} --center_z {self.pocket[2]} \ - --size_x {self.pocket[3]} --size_y {self.pocket[4]} --size_z {self.pocket[5]} \ - --search_mode fast --num_modes 1" - resp = subprocess.run(cmd, shell=True, - stdout=subprocess.PIPE, stderr=subprocess.PIPE, - encoding="utf-8") - print(resp.stdout) - if resp.stderr: - print(resp.stderr) - - result_ligand = glob.glob(os.path.join(self.workdir, "*_out.sdf"))[0] - self.assertTrue(os.path.exists(result_ligand)) - - score_line = "" - with open(result_ligand, "r") as f: - while True: - line = f.readline() - if line.startswith("> "): - score_line = f.readline().strip("\n") - break - if not line: - break - self.assertNotEqual(score_line, "") - score = float([e for e in score_line[len("ENERGY="):].split(" ") if e!=""][0]) - self.assertLess(score, 0) - -if __name__ == "__main__": - ut.main() \ No newline at end of file diff --git a/unidock_tools/unidock_tools/application/base.py b/unidock_tools/unidock_tools/application/base.py index fea941b6..4aee95d6 100644 --- a/unidock_tools/unidock_tools/application/base.py +++ b/unidock_tools/unidock_tools/application/base.py @@ -3,6 +3,6 @@ class Base(ABC): @abstractmethod - def check_dependencies(self) -> bool: + def check_dependencies(self): """ Check ligand type by file path """ pass diff --git a/unidock_tools/unidock_tools/application/ligprep.py b/unidock_tools/unidock_tools/application/ligprep.py index 867865fc..5c3462bc 100644 --- a/unidock_tools/unidock_tools/application/ligprep.py +++ b/unidock_tools/unidock_tools/application/ligprep.py @@ -1,4 +1,4 @@ -from typing import List, Tuple +from typing import List, Tuple, Generator from pathlib import Path import os from functools import partial @@ -11,7 +11,7 @@ def iter_ligands(ligands: List[Path], batch_size: int = 1200, - use_file_name: bool = False) -> List[Tuple[Chem.Mol, str]]: + use_file_name: bool = False) -> Generator[List[Tuple[Chem.Mol, str]], None, None]: curr_mol_name_list = [] for ligand in ligands: mols = list(Chem.SDMolSupplier(str(ligand), removeHs=False)) @@ -35,6 +35,7 @@ def ligprep(mol_name_tup: Tuple[Chem.Mol, str], savedir: Path): tb.build_molecular_graph() tb.write_sdf_file(os.path.join(savedir, f"{name}.sdf")) + def main(args: dict): ligands = [] if args["ligands"]: diff --git a/unidock_tools/unidock_tools/application/unidock.py b/unidock_tools/unidock_tools/application/unidock.py index 025cf2bf..70c64cd8 100644 --- a/unidock_tools/unidock_tools/application/unidock.py +++ b/unidock_tools/unidock_tools/application/unidock.py @@ -1,5 +1,5 @@ +from typing import List, Tuple, Union, Iterator import copy -from typing import List, Tuple, Union from pathlib import Path import os import time @@ -74,7 +74,7 @@ def check_dependencies(self): if not shutil.which("unidock"): raise ModuleNotFoundError("To run Uni-Dock, you need to install Uni-Dock") - def _build_topology(self, id_mol_tup: Tuple[int, Chem.rdchem.Mol]): + def _build_topology(self, id_mol_tup: Tuple[int, Chem.Mol]): """ Build topology for a molecule. :param id_mol_tup: @@ -105,7 +105,7 @@ def init_docking_data(self, input_dir: Union[str, os.PathLike], batch_size: int yield input_list, input_dir @time_logger - def postprocessing(self, ligand_scores_list: List[Tuple[Path, List[float]]], + def postprocessing(self, ligand_scores_list: zip, topn_conf: int = 10, score_name: str = "score"): mol_score_dict = dict() @@ -117,6 +117,8 @@ def postprocessing(self, ligand_scores_list: List[Tuple[Path, List[float]]], for fprefix in mol_score_dict: mol_score_list = mol_score_dict[fprefix] mol_score_list.sort(key=lambda x: x[1], reverse=False) + logging.debug(fprefix) + logging.debug(mol_score_list) self.mol_group.update_mol_confs_by_file_prefix(fprefix, [copy.copy(mol) for mol, _ in mol_score_list[:topn_conf]]) diff --git a/unidock_tools/unidock_tools/main.py b/unidock_tools/unidock_tools/main.py index c2a9d824..ebbffd27 100644 --- a/unidock_tools/unidock_tools/main.py +++ b/unidock_tools/unidock_tools/main.py @@ -15,7 +15,7 @@ def main_cli(): subparsers = parser.add_subparsers(dest="cmd", help="Uni-Dock-related applications") name_module_dict = dict() - app_files = glob.glob(os.path.join(application.__path__[0], "*.py")) + app_files = glob.glob(os.path.join(next(p for p in application.__path__), "*.py")) for app_file in app_files: app_name = str(Path(app_file).stem) if app_name in ["__init__", "base"]: diff --git a/unidock_tools/unidock_tools/modules/confgen/obabel.py b/unidock_tools/unidock_tools/modules/confgen/obabel.py index 7bd42ff5..a9fa37ec 100644 --- a/unidock_tools/unidock_tools/modules/confgen/obabel.py +++ b/unidock_tools/unidock_tools/modules/confgen/obabel.py @@ -18,10 +18,10 @@ def check_env(): return shutil.which("obabel") is not None def generate_conformation(self, - mol: Chem.rdchem.Mol, + mol: Chem.Mol, name: str = "", max_num_confs_per_ligand: int = 1000, - *args, **kwargs) -> List[Chem.rdchem.Mol]: + *args, **kwargs) -> List[Chem.Mol]: workdir = make_tmp_dir("obabel") if not name: if mol.HasProp("_Name"): @@ -60,5 +60,8 @@ def generate_conformation(self, mol_list = [mol for mol in Chem.SDMolSupplier(f"{workdir}/{name}.sdf", removeHs=False) if mol is not None] logging.info(f"OBabel generated {len(mol_list)} conformers") + if len(mol_list) > max_num_confs_per_ligand: + mol_list = mol_list[:max_num_confs_per_ligand] + shutil.rmtree(workdir, ignore_errors=True) return mol_list diff --git a/unidock_tools/unidock_tools/modules/docking/unidock.py b/unidock_tools/unidock_tools/modules/docking/unidock.py index def56f2f..d2852ce4 100644 --- a/unidock_tools/unidock_tools/modules/docking/unidock.py +++ b/unidock_tools/unidock_tools/modules/docking/unidock.py @@ -3,7 +3,6 @@ import logging import os import shutil -import glob import subprocess import math @@ -12,7 +11,7 @@ class UniDockRunner: def __init__(self, - receptor: Union[str, os.PathLike], + receptor: Union[str, Path, os.PathLike], ligands: List[Path], center_x: float, center_y: float, @@ -26,6 +25,7 @@ def __init__(self, search_mode: str = "", exhaustiveness: int = 256, max_step: int = 10, + energy_range: float = 3.0, refine_step: int = 5, score_only: bool = False, local_only: bool = False @@ -39,7 +39,7 @@ def __init__(self, cmd = ["unidock"] if scoring.lower() == "ad4": map_prefix = self.gen_ad4_map( - receptor, ligands, + Path(receptor), ligands, center_x, center_y, center_z, size_x, size_y, size_z, ) @@ -73,6 +73,7 @@ def __init__(self, "--size_z", str(size_z), "--scoring", scoring, "--num_modes", str(num_modes), + "--energy_range", str(energy_range), "--refine_step", str(refine_step), "--verbosity", "2", "--keep_nonpolar_H", @@ -155,7 +156,7 @@ def gen_ad4_map( tag = True elif tag and (line.startswith("> <") or line.startswith("$$$$")): tag = False - if tag: + elif tag: atom_types.add(line[13:].strip()) atom_types = list(atom_types) logging.info(f"atom_types: {atom_types}") @@ -231,6 +232,7 @@ def run_unidock( search_mode: str = "", exhaustiveness: int = 256, max_step: int = 10, + energy_range: float = 3.0, refine_step: int = 5, score_only: bool = False, local_only: bool = False, @@ -242,7 +244,8 @@ def run_unidock( output_dir=output_dir, scoring=scoring, num_modes=num_modes, search_mode=search_mode, - exhaustiveness=exhaustiveness, max_step=max_step, refine_step=refine_step, + exhaustiveness=exhaustiveness, max_step=max_step, + energy_range=energy_range, refine_step=refine_step, score_only=score_only, local_only=local_only, ) result_ligands = runner.run() diff --git a/unidock_tools/unidock_tools/modules/ligand_prep/torsion_tree.py b/unidock_tools/unidock_tools/modules/ligand_prep/torsion_tree.py index 607fd654..814f956e 100644 --- a/unidock_tools/unidock_tools/modules/ligand_prep/torsion_tree.py +++ b/unidock_tools/unidock_tools/modules/ligand_prep/torsion_tree.py @@ -32,7 +32,7 @@ {'smarts': '[SX2]', 'atype': 'SA', 'comment': 'sulfur acceptor'}] -def assign_atom_properties(mol: Chem.rdchem.Mol): +def assign_atom_properties(mol: Chem.Mol): atom_positions = mol.GetConformer().GetPositions() num_atoms = mol.GetNumAtoms() @@ -59,7 +59,7 @@ class AtomType: def __init__(self): self.atom_type_definition_list = ATOM_TYPE_DEFINITION_LIST - def assign_atom_types(self, mol: Chem.rdchem.Mol): + def assign_atom_types(self, mol: Chem.Mol): for atom_type_dict in self.atom_type_definition_list: smarts = atom_type_dict['smarts'] atom_type = atom_type_dict['atype'] @@ -70,7 +70,7 @@ def assign_atom_types(self, mol: Chem.rdchem.Mol): atom = mol.GetAtomWithIdx(pattern_match[0]) atom.SetProp('atom_type', atom_type) - def get_docking_atom_types(self, mol: Chem.rdchem.Mol) -> Dict[int, str]: + def get_docking_atom_types(self, mol: Chem.Mol) -> Dict[int, str]: atom_ind_type_map = dict() for atom_type_dict in self.atom_type_definition_list: smarts = atom_type_dict["smarts"] @@ -102,7 +102,7 @@ def __init__(self, self.double_bond_penalty = double_bond_penalty self.max_breaks = max_breaks - def identify_rotatable_bonds(self, mol: Chem.rdchem.Mol): + def identify_rotatable_bonds(self, mol: Chem.Mol): default_rotatable_bond_info_list = list(mol.GetSubstructMatches(self.rotatable_bond_pattern)) amide_rotatable_bond_info_list = list(mol.GetSubstructMatches(self.amide_bond_pattern)) @@ -117,7 +117,7 @@ def identify_rotatable_bonds(self, mol: Chem.rdchem.Mol): class TopologyBuilder: - def __init__(self, mol: Chem.rdchem.Mol): + def __init__(self, mol: Chem.Mol): self.mol = mol self.atom_typer = AtomType() @@ -148,13 +148,12 @@ def build_molecular_graph(self): num_fragments = len(splitted_mol_list) # 1. Find fragment as the root node - num_fragment_atoms_list = [None] * num_fragments + num_fragment_atoms_list = [0] * num_fragments for fragment_idx in range(num_fragments): fragment = splitted_mol_list[fragment_idx] num_atoms = fragment.GetNumAtoms() num_fragment_atoms_list[fragment_idx] = num_atoms - root_fragment_idx = None root_fragment_idx = np.argmax(num_fragment_atoms_list) # 2. Build torsion tree @@ -165,7 +164,6 @@ def build_molecular_graph(self): root_fragment = splitted_mol_list[root_fragment_idx] num_root_atoms = root_fragment.GetNumAtoms() atom_info_list = [None] * num_root_atoms - for root_atom_idx in range(num_root_atoms): root_atom = root_fragment.GetAtomWithIdx(root_atom_idx) atom_info_dict = {} @@ -463,7 +461,7 @@ def write_sdf_file(self, out_file: str = ''): writer.write(self.mol) -def generate_topology(mol: Chem.rdchem.Mol, out_file: str = ''): +def generate_topology(mol: Chem.Mol, out_file: str = ''): topology_builder = TopologyBuilder(mol) topology_builder.build_molecular_graph() topology_builder.write_pdbqt_file(out_file=out_file) \ No newline at end of file diff --git a/unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py b/unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py index 4a9b831c..28a4a176 100644 --- a/unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py +++ b/unidock_tools/unidock_tools/modules/protein_prep/pdb2pdbqt.py @@ -6,7 +6,7 @@ from rdkit.Chem.rdchem import BondType -def get_pdbqt_atom_lines(mol: Chem.rdchem.Mol, donors: List[int], acceptors: List[int]): +def get_pdbqt_atom_lines(mol: Chem.Mol, donors: List[int], acceptors: List[int]): atom_lines = [line.replace('HETATM', 'ATOM ') for line in Chem.MolToPDBBlock(mol).split('\n') if line.startswith('HETATM') or line.startswith('ATOM')] @@ -56,7 +56,7 @@ def get_pdbqt_atom_lines(mol: Chem.rdchem.Mol, donors: List[int], acceptors: Lis return pdbqt_lines -def receptor_mol_to_pdbqt_str(mol: Chem.rdchem.Mol): +def receptor_mol_to_pdbqt_str(mol: Chem.Mol): # make a copy of molecule mol = Chem.Mol(mol) diff --git a/unidock_tools/unidock_tools/utils/mol_group.py b/unidock_tools/unidock_tools/utils/mol_group.py index 4b4e3345..082e8a50 100644 --- a/unidock_tools/unidock_tools/utils/mol_group.py +++ b/unidock_tools/unidock_tools/utils/mol_group.py @@ -1,4 +1,4 @@ -from typing import List, Any, Optional, Union +from typing import List, Generator, Any, Optional, Union from pathlib import Path import os import copy @@ -26,7 +26,7 @@ def get_props(self) -> dict: def get_mol_confs(self) -> List[Chem.Mol]: return self.mol_confs - def get_first_mol(self) -> Chem.rdchem.Mol: + def get_first_mol(self) -> Chem.Mol: return self.mol_confs[0] def update_mol_confs(self, mol_confs: List[Chem.Mol]): @@ -45,7 +45,7 @@ def __iter__(self): for mol in self.mol_group: yield mol - def iter_idx_list(self, batch_size: int) -> List[int]: + def iter_idx_list(self, batch_size: int) -> Generator[List[int], None, None]: real_batch_size = math.ceil(len(self.mol_group) / math.ceil(len(self.mol_group) / batch_size)) batch_id_list = [list(range(i, min(len(self.mol_group), i + real_batch_size))) for i in range(0, len(self.mol_group), real_batch_size)] for sub_id_list in batch_id_list: @@ -69,13 +69,15 @@ def update_mol_confs(self, idx: int, mol_confs: List[Chem.Mol]): def update_mol_confs_by_file_prefix(self, file_prefix: str, mol_confs_list: List[Chem.Mol]): file_prefix_dict = {mol.get_prop("file_prefix", ""): idx for idx, mol in enumerate(self.mol_group)} - if not file_prefix_dict.get(file_prefix): + logging.debug(file_prefix_dict) + if file_prefix not in file_prefix_dict: logging.error(f"Cannot find {file_prefix} in MoleculeGroup") return self.update_mol_confs(file_prefix_dict[file_prefix], mol_confs_list) def update_property_by_file_prefix(self, file_prefix: str, property_name: str, value: Any): file_prefix_dict = {mol.get_prop("file_prefix", ""): idx for idx, mol in enumerate(self.mol_group)} + logging.debug(file_prefix_dict) if file_prefix not in file_prefix_dict: logging.error(f"Cannot find {file_prefix} in MoleculeGroup") return diff --git a/unidock_tools/unidock_tools/utils/rdkit_helper.py b/unidock_tools/unidock_tools/utils/rdkit_helper.py index 35964990..72bef13c 100644 --- a/unidock_tools/unidock_tools/utils/rdkit_helper.py +++ b/unidock_tools/unidock_tools/utils/rdkit_helper.py @@ -19,12 +19,12 @@ def clear_properties(mol: Chem.Mol) -> Chem.Mol: mol.ClearProp(prop) return mol -def set_properties(mol: Chem.rdchem.Mol, properties: dict): +def set_properties(mol: Chem.Mol, properties: dict): """ Set properties to a molecule. Args: - mol (Chem.rdchem.Mol): The molecule. + mol (Chem.Mol): The molecule. properties (dict): A dictionary of properties. Returns: @@ -42,7 +42,7 @@ def set_properties(mol: Chem.rdchem.Mol, properties: dict): logging.warning(f"set property {key} err: {traceback.format_exc()}") -def sdf_writer(mols: List[Chem.rdchem.Mol], +def sdf_writer(mols: List[Chem.Mol], output_file: Union[str, os.PathLike]): with Chem.SDWriter(str(output_file)) as writer: for mol in mols: diff --git a/unidock_tools/unidock_tools/utils/string.py b/unidock_tools/unidock_tools/utils/string.py index 8d1fbb08..df72598f 100644 --- a/unidock_tools/unidock_tools/utils/string.py +++ b/unidock_tools/unidock_tools/utils/string.py @@ -18,8 +18,7 @@ def make_tmp_dir( name = prefix if date: now = datetime.datetime.now() - date = now.strftime('%Y%m%d%H%M%S') - name += f"_{date}" + name += f"_{now.strftime('%Y%m%d%H%M%S')}" if random_id: name += f"_{randstr(8)}" os.makedirs(name, exist_ok=True) From 06940a9c03e4a0ada10a293220d95b3aab0a9bd7 Mon Sep 17 00:00:00 2001 From: Yuan Yannan Date: Wed, 21 Feb 2024 15:36:26 +0800 Subject: [PATCH 17/47] rename dockerfile name --- unidock/containers/{Dockerfile.cuda12.0 => Dockerfile.cuda12.0.0} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename unidock/containers/{Dockerfile.cuda12.0 => Dockerfile.cuda12.0.0} (100%) diff --git a/unidock/containers/Dockerfile.cuda12.0 b/unidock/containers/Dockerfile.cuda12.0.0 similarity index 100% rename from unidock/containers/Dockerfile.cuda12.0 rename to unidock/containers/Dockerfile.cuda12.0.0 From e6c8aba733718cff00a6bfb2bb4abf6669dbf60c Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Wed, 21 Feb 2024 17:18:44 +0800 Subject: [PATCH 18/47] Update unidock/CMakeLists.txt --- unidock/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unidock/CMakeLists.txt b/unidock/CMakeLists.txt index 97ad2610..7750d3a8 100644 --- a/unidock/CMakeLists.txt +++ b/unidock/CMakeLists.txt @@ -18,7 +18,7 @@ if(NOT DEFINED CMAKE_CUDA_ARCHITECTURES) # https://en.wikipedia.org/wiki/CUDA#GPUs_supported set(CMAKE_CUDA_ARCHITECTURES 70 # V100 - 75 # RTX 20, T4 + # 75 # RTX 20, T4 80 # A100, A800 86 # RTX 30 89 # RTX 40, L40 From 75abff409da689e30cf1bf3c2df7c567e58247c6 Mon Sep 17 00:00:00 2001 From: ysy Date: Wed, 21 Feb 2024 19:06:06 +0800 Subject: [PATCH 19/47] Feature:Refactor docking process and remove unnecessary code --- unidock/src/cuda/monte_carlo.cu | 2310 +------------------------------ unidock/src/lib/monte_carlo.h | 6 + unidock/src/main/main.cpp | 5 - 3 files changed, 26 insertions(+), 2295 deletions(-) diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 787c933a..e13749f8 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -1739,7 +1739,7 @@ __host__ void monte_carlo_template::operator()(model &m, output_container &out, VINA_CHECK(out.front().e <= out.back().e); // make sure the sorting worked in the correct order } template -__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, +__host__ void monte_carlo_template::do_docking_base(std::vector &m_gpu, std::vector &out_gpu, std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, unsigned long long seed, std::vector> &bias_batch_list) const { @@ -2321,2298 +2321,28 @@ __host__ void monte_carlo_template::do_docking(std::vector & std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, unsigned long long seed, std::vector> &bias_batch_list) const { - /* Definitions from vina1.2 */ - DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug - // DEBUG_PRINTF("out[0].coords.size:%d",out_gpu[0][0].coords.size()); - vec authentic_v(1000, 1000, - 1000); // FIXME? this is here to avoid max_fl/max_fl - - quasi_newton quasi_newton_par; - const int quasi_newton_par_max_steps = local_steps; // no need to decrease step - - /* Allocate CPU memory and define new data structure */ - DEBUG_PRINTF("Allocating CPU memory\n"); // debug - m_cuda_t_ *m_cuda; - checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); - - output_type_cuda_t_ *rand_molec_struc_tmp; - checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); - - ig_cuda_t_ *ig_cuda_ptr; - checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); - - p_cuda_t_cpu_ *p_cuda; - checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); - - /* End CPU allocation */ - - /* Allocate GPU memory */ - DEBUG_PRINTF("Allocating GPU memory\n"); - size_t m_cuda_size = sizeof(m_cuda_t_); - DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); - size_t ig_cuda_size = sizeof(ig_cuda_t_); - DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); - DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); - - size_t p_cuda_size_gpu = sizeof(p_cuda_t_); - DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); - - // rand_molec_struc_gpu - float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * SmallConfig::SIZE_OF_MOLEC_STRUC_)); - float epsilon_fl_float = static_cast(epsilon_fl); - - // use cuRand to generate random values on GPU - curandStatePhilox4_32_10_t *states; - DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); - checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); - - // hunt_cap_gpu - float *hunt_cap_gpu; - float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), - static_cast(hunt_cap[2])}; - - checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); - // Preparing m related data - m_cuda_t_ *m_cuda_gpu; - DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); - checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); - // Preparing p related data - - p_cuda_t_ *p_cuda_gpu; - checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); - DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); - // Preparing ig related data (cache related data) - ig_cuda_t_ *ig_cuda_gpu; - - float *authentic_v_gpu; - float authentic_v_float[3] - = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), - static_cast(authentic_v[2])}; - - checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); - // Preparing result data - output_type_cuda_t_ *results_gpu; - checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); - - m_cuda_t_ *m_cuda_global; - checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); - - matrix_d_ *h_cuda_global; - checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); - - /* End Allocating GPU Memory */ - - assert(num_of_ligands <= MAX_LIGAND_NUM); - assert(thread <= MAX_THREAD); - - struct tmp_struct { - int start_index = 0; - int parent_index = 0; - void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { - start_index++; // start with index 1, index 0 is root node - rigid.parent[start_index] = parent_index; - rigid.atom_range[start_index][0] = child_ptr.node.begin; - rigid.atom_range[start_index][1] = child_ptr.node.end; - for (int i = 0; i < 9; i++) - rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; - rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); - rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); - rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); - rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; - rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; - rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; - rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; - } - if (child_ptr.children.size() == 0) - return; - else { - assert(start_index < MAX_NUM_OF_RIGID); - int parent_index_tmp = start_index; - for (int i = 0; i < child_ptr.children.size(); i++) { - this->parent_index = parent_index_tmp; // Update parent index - this->store_node(child_ptr.children[i], rigid); - } - } - } - }; - - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("total num_of_ligands:%d\n",num_of_ligands); - DEBUG_PRINTF("num_of_ligands:%d\n",l); - model &m = m_gpu[l]; - const precalculate_byatom &p = p_gpu[l]; - - /* Prepare m related data */ - conf_size s = m.get_size(); - change g(s); - output_type tmp(s, 0); - tmp.c = m.get_initial_conf(); - - assert(m.atoms.size() < MAX_NUM_OF_ATOMS); - - // Preparing ligand data - DEBUG_PRINTF("prepare ligand data\n"); - assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! - assert(m.ligands.size() <= 1); // Only one ligand supported! - - if (m.ligands.size() == 0) { // ligand parsing error - m_cuda->m_num_movable_atoms = -1; - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - } else { - for (int i = 0; i < m.atoms.size(); i++) { - m_cuda->atoms[i].types[0] - = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) - m_cuda->atoms[i].types[1] = m.atoms[i].ad; - m_cuda->atoms[i].types[2] = m.atoms[i].xs; - m_cuda->atoms[i].types[3] = m.atoms[i].sy; - for (int j = 0; j < 3; j++) { - m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords - } - } - - // To store atoms coords - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; - } - } - - // To store minus forces - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; - } - } - - m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); - for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { - m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; - m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; - m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; - } - m_cuda->ligand.begin = m.ligands[0].begin; // 0 - m_cuda->ligand.end = m.ligands[0].end; // 29 - ligand &m_ligand = m.ligands[0]; // Only support one ligand - DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, SmallConfig::MAX_NUM_OF_ATOMS_); - assert(m_ligand.end < SmallConfig::MAX_NUM_OF_ATOMS_); - - // Store root node - m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; - m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; - for (int i = 0; i < 3; i++) - m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; - for (int i = 0; i < 9; i++) - m_cuda->ligand.rigid.orientation_m[0][i] - = m_ligand.node.get_orientation_m().data[i]; - m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); - m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); - m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); - m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - m_cuda->ligand.rigid.axis[0][i] = 0; - m_cuda->ligand.rigid.relative_axis[0][i] = 0; - m_cuda->ligand.rigid.relative_origin[0][i] = 0; - } - - // Store children nodes (in depth-first order) - DEBUG_PRINTF("store children nodes\n"); - - tmp_struct ts; - - for (int i = 0; i < m_ligand.children.size(); i++) { - ts.parent_index = 0; // Start a new branch, whose parent is 0 - ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); - } - m_cuda->ligand.rigid.num_children = ts.start_index; - // set children map - DEBUG_PRINTF("set children map\n"); - for (int i=0;i< SmallConfig::MAX_NUM_OF_RIGID_;i++){ - DEBUG_PRINTF("m_cuda->ligand.rigid.parent[%d]=%d\n",i,m_cuda->ligand.rigid.parent[i]); - } - for (int i = 0; i < SmallConfig::MAX_NUM_OF_RIGID_; i++) - for (int j = 0; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { - m_cuda->ligand.rigid.children_map[i][j] = false; - m_cuda->ligand.rigid.descendant_map[i][j] = false; - } - - for (int i = SmallConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { - if (i > 0) { - m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; - } - for (int j = i + 1; j < SmallConfig::MAX_NUM_OF_RIGID_; j++) { - if (m_cuda->ligand.rigid.descendant_map[i][j]) - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] - = true; - } - } - m_cuda->m_num_movable_atoms = m.num_movable_atoms(); - - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - - /* Prepare rand_molec_struc data */ - int lig_torsion_size = tmp.c.ligands[0].torsions.size(); - DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); - int flex_torsion_size; - if (tmp.c.flex.size() != 0) - flex_torsion_size = tmp.c.flex[0].torsions.size(); - else - flex_torsion_size = 0; - // std::vector uniform_data; - // uniform_data.resize(thread); - - for (int i = 0; i < threads_per_ligand; ++i) { - if (!local_only) { - tmp.c.randomize(corner1, corner2, - generator); // generate a random structure, - // can move to GPU if necessary - } - for (int j = 0; j < 3; j++) - rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; - assert(lig_torsion_size <= SmallConfig::MAX_NUM_OF_LIG_TORSION_); - for (int j = 0; j < lig_torsion_size; j++) - rand_molec_struc_tmp->lig_torsion[j] - = tmp.c.ligands[0].torsions[j]; // Only support one ligand - assert(flex_torsion_size <= SmallConfig::MAX_NUM_OF_FLEX_TORSION_); - for (int j = 0; j < flex_torsion_size; j++) - rand_molec_struc_tmp->flex_torsion[j] - = tmp.c.flex[0].torsions[j]; // Only support one flex - - rand_molec_struc_tmp->orientation[0] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); - rand_molec_struc_tmp->orientation[1] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); - rand_molec_struc_tmp->orientation[2] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); - rand_molec_struc_tmp->orientation[3] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); - - rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; - - float *rand_molec_struc_gpu_tmp - = rand_molec_struc_gpu - + (l * threads_per_ligand + i) * SmallConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); - checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, - SmallConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); - } - - /* Preparing p related data */ - DEBUG_PRINTF("Preaparing p related data\n"); // debug - - // copy pointer instead of data - p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; - p_cuda->factor = p.m_factor; - p_cuda->n = p.m_n; - p_cuda->m_data_size = p.m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); - checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), - sizeof(p_m_data_cuda_t_ *), - cudaMemcpyHostToDevice)); // check if fl == float - } - } - - /* Prepare data only concerns rigid receptor */ - - // Preparing igrid related data - DEBUG_PRINTF("Preparing ig related data\n"); // debug - - bool multi_bias = (bias_batch_list.size() == num_of_ligands); - if (multi_bias) { - // multi bias mode - std::cout << "with multi bias "; - - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); - for (int l = 0; l < num_of_ligands; ++l) { - if (ig.get_atu() == atom_type::XS) { - cache ig_tmp(ig.get_gd(), ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - assert(tmp_grids[i].m_data.m_data.size() <= SmallConfig::MAX_NUM_OF_GRID_POINT_); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } else { - ad4cache ig_tmp(ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.set_bias(bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(SmallConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(SmallConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(SmallConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } - - checkCUDA( - cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - std::cout << "set\n"; - } else { - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, SmallConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); - checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - - float mutation_amplitude_float = static_cast(mutation_amplitude); - - checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); - float hunt_test[3]; - checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); - DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); - checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), - cudaMemcpyHostToDevice)); - - /* Add timing */ - cudaEvent_t start, stop; - checkCUDA(cudaEventCreate(&start)); - checkCUDA(cudaEventCreate(&stop)); - checkCUDA(cudaEventRecord(start, NULL)); - - /* Launch kernel */ - DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, - thread, num_of_ligands); - - output_type_cuda_t_ *results_aux; - checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); - change_cuda_t_ *change_aux; - checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); - pot_cuda_t_ *pot_aux; - checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); - - kernel<32,SmallConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, - quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, - epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, - results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, - global_steps, num_of_ligands, threads_per_ligand, multi_bias); - - // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu - p_m_data_cuda_t_ *p_data; - checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * SmallConfig::MAX_P_DATA_M_DATA_SIZE_)); - output_type_cuda_t_ *results; - checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); - - for (int l = 0; l < num_of_ligands; ++l) { - // copy data to m_data on CPU, then to p_gpu[l] - int pnum = p_gpu[l].m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, - cudaMemcpyDeviceToHost)); - checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda - for (int i = 0; i < pnum; ++i) { - memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); - memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, - sizeof(p_data[i].smooth)); - } - } - // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); - // for (int i = 0;i < 20; ++i){ - // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, - // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ - // DEBUG_PRINTF("(%f, %f, %f) ", - // p_gpu[0].m_data.m_data[i].smooth[j].first, - // p_gpu[0].m_data.m_data[i].smooth[j].second, - // p_gpu[0].m_data.m_data[i].fast[j]); - // } - // DEBUG_PRINTF("\n"); - // } - - checkCUDA(cudaDeviceSynchronize()); - /* Timing output */ - - checkCUDA(cudaEventRecord(stop, NULL)); - cudaEventSynchronize(stop); - float msecTotal = 0.0f; - cudaEventElapsedTime(&msecTotal, start, stop); - printf("Time spend on GPU is %f ms\n", msecTotal); - - /* Convert result data. Can be improved by mapping memory - */ - DEBUG_PRINTF("cuda to vina\n"); - - checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), - cudaMemcpyDeviceToHost)); - - // for (int i =0;i result_vina = cuda_to_vina(results, thread); - - DEBUG_PRINTF("result size=%lu\n", result_vina.size()); - - for (int i = 0; i < thread; ++i) { - add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, - num_saved_mins); - } - for (int i = 0; i < num_of_ligands; ++i) { - DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); - if (out_gpu[i].size() == 0) continue; - DEBUG_PRINTF("output poses energy from gpu ="); - for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); - DEBUG_PRINTF("\n"); - } - - /* Free memory */ - checkCUDA(cudaFree(m_cuda_gpu)); - checkCUDA(cudaFree(ig_cuda_gpu)); - checkCUDA(cudaFree(p_cuda_gpu)); - checkCUDA(cudaFree(rand_molec_struc_gpu)); - checkCUDA(cudaFree(hunt_cap_gpu)); - checkCUDA(cudaFree(authentic_v_gpu)); - checkCUDA(cudaFree(results_gpu)); - checkCUDA(cudaFree(change_aux)); - checkCUDA(cudaFree(results_aux)); - checkCUDA(cudaFree(pot_aux)); - checkCUDA(cudaFree(states)); - checkCUDA(cudaFree(h_cuda_global)); - checkCUDA(cudaFree(m_cuda_global)); - checkCUDA(cudaFreeHost(m_cuda)); - checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); - checkCUDA(cudaFreeHost(ig_cuda_ptr)); - checkCUDA(cudaFreeHost(p_cuda)); - checkCUDA(cudaFreeHost(p_data)); - checkCUDA(cudaFreeHost(results)); - - DEBUG_PRINTF("exit monte_carlo\n"); - } -template <> -__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, - std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, - const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, - unsigned long long seed, std::vector> &bias_batch_list) const { - /* Definitions from vina1.2 */ - DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug - - vec authentic_v(1000, 1000, - 1000); // FIXME? this is here to avoid max_fl/max_fl - - quasi_newton quasi_newton_par; - const int quasi_newton_par_max_steps = local_steps; // no need to decrease step - - /* Allocate CPU memory and define new data structure */ - DEBUG_PRINTF("Allocating CPU memory\n"); // debug - m_cuda_t_ *m_cuda; - checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); - - output_type_cuda_t_ *rand_molec_struc_tmp; - checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); - - ig_cuda_t_ *ig_cuda_ptr; - checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); - - p_cuda_t_cpu_ *p_cuda; - checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); - - /* End CPU allocation */ - - /* Allocate GPU memory */ - DEBUG_PRINTF("Allocating GPU memory\n"); - size_t m_cuda_size = sizeof(m_cuda_t_); - DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); - size_t ig_cuda_size = sizeof(ig_cuda_t_); - DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); - DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); - - size_t p_cuda_size_gpu = sizeof(p_cuda_t_); - DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); - - // rand_molec_struc_gpu - float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * MediumConfig::SIZE_OF_MOLEC_STRUC_)); - float epsilon_fl_float = static_cast(epsilon_fl); - - // use cuRand to generate random values on GPU - curandStatePhilox4_32_10_t *states; - DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); - checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); - - // hunt_cap_gpu - float *hunt_cap_gpu; - float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), - static_cast(hunt_cap[2])}; - - checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); - // Preparing m related data - m_cuda_t_ *m_cuda_gpu; - DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); - checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); - // Preparing p related data - - p_cuda_t_ *p_cuda_gpu; - checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); - DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); - // Preparing ig related data (cache related data) - ig_cuda_t_ *ig_cuda_gpu; - - float *authentic_v_gpu; - float authentic_v_float[3] - = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), - static_cast(authentic_v[2])}; - - checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); - // Preparing result data - output_type_cuda_t_ *results_gpu; - checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); - - m_cuda_t_ *m_cuda_global; - checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); - - matrix_d_ *h_cuda_global; - checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); - - /* End Allocating GPU Memory */ - - assert(num_of_ligands <= MAX_LIGAND_NUM); - assert(thread <= MAX_THREAD); - - struct tmp_struct { - int start_index = 0; - int parent_index = 0; - void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { - DEBUG_PRINTF("start_index:%d,parent_index:%d\n",start_index,parent_index); - DEBUG_PRINTF("size of children:%d",child_ptr.children); - start_index++; // start with index 1, index 0 is root node - rigid.parent[start_index] = parent_index; - DEBUG_PRINTF("rigid.parent[%d]:%d\n",start_index,rigid.parent[start_index]); - rigid.atom_range[start_index][0] = child_ptr.node.begin; - rigid.atom_range[start_index][1] = child_ptr.node.end; - for (int i = 0; i < 9; i++) - rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; - rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); - rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); - rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); - rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; - rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; - rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; - rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; - } - if (child_ptr.children.size() == 0) - return; - else { - assert(start_index < MAX_NUM_OF_RIGID); - int parent_index_tmp = start_index; - for (int i = 0; i < child_ptr.children.size(); i++) { - this->parent_index = parent_index_tmp; // Update parent index - DEBUG_PRINTF("2442 start_index:%d,parent_index:%d\n",start_index,parent_index_tmp); - this->store_node(child_ptr.children[i], rigid); - - } - } - } - }; - - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("num_of_ligands:%d\n",l); - model &m = m_gpu[l]; - const precalculate_byatom &p = p_gpu[l]; - - /* Prepare m related data */ - conf_size s = m.get_size(); - change g(s); - output_type tmp(s, 0); - tmp.c = m.get_initial_conf(); - - assert(m.atoms.size() < MAX_NUM_OF_ATOMS); - - // Preparing ligand data - DEBUG_PRINTF("prepare ligand data\n"); - assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! - assert(m.ligands.size() <= 1); // Only one ligand supported! - - if (m.ligands.size() == 0) { // ligand parsing error - m_cuda->m_num_movable_atoms = -1; - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - } else { - for (int i = 0; i < m.atoms.size(); i++) { - m_cuda->atoms[i].types[0] - = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) - m_cuda->atoms[i].types[1] = m.atoms[i].ad; - m_cuda->atoms[i].types[2] = m.atoms[i].xs; - m_cuda->atoms[i].types[3] = m.atoms[i].sy; - for (int j = 0; j < 3; j++) { - m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords - } - } - - // To store atoms coords - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; - } - } - - // To store minus forces - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; - } - } - - m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); - for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { - m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; - m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; - m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; - } - m_cuda->ligand.begin = m.ligands[0].begin; // 0 - m_cuda->ligand.end = m.ligands[0].end; // 29 - ligand &m_ligand = m.ligands[0]; // Only support one ligand - DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, MediumConfig::MAX_NUM_OF_ATOMS_); - assert(m_ligand.end < MediumConfig::MAX_NUM_OF_ATOMS_); - - // Store root node - m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; - m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; - for (int i = 0; i < 3; i++) - m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; - for (int i = 0; i < 9; i++) - m_cuda->ligand.rigid.orientation_m[0][i] - = m_ligand.node.get_orientation_m().data[i]; - m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); - m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); - m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); - m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - m_cuda->ligand.rigid.axis[0][i] = 0; - m_cuda->ligand.rigid.relative_axis[0][i] = 0; - m_cuda->ligand.rigid.relative_origin[0][i] = 0; - } - - // Store children nodes (in depth-first order) - DEBUG_PRINTF("store children nodes\n"); - - tmp_struct ts; - - for (int i = 0; i < m_ligand.children.size(); i++) { - ts.parent_index = 0; // Start a new branch, whose parent is 0 - ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); - } - m_cuda->ligand.rigid.num_children = ts.start_index; - // set children map - DEBUG_PRINTF("set children map\n"); - for (int i=0;i< MediumConfig::MAX_NUM_OF_RIGID_;i++){ - DEBUG_PRINTF("m_cuda->ligand.rigid.parent[%d]=%d\n",i,m_cuda->ligand.rigid.parent[i]); - - } - for (int i = 0; i < MediumConfig::MAX_NUM_OF_RIGID_; i++) - for (int j = 0; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { - m_cuda->ligand.rigid.children_map[i][j] = false; - m_cuda->ligand.rigid.descendant_map[i][j] = false; - } - DEBUG_PRINTF("set children map medium 2539\n"); - for (int i = MediumConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { - DEBUG_PRINTF("i:%d\n",i); - DEBUG_PRINTF("m_cuda->ligand.rigid.parent[%d]=%d\n",i,m_cuda->ligand.rigid.parent[i]); - if (i > 0) { - DEBUG_PRINTF("set children map medium 2542\n"); - m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; - DEBUG_PRINTF("set children map medium 2544\n"); - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; - DEBUG_PRINTF("set children map medium 2546\n"); - } - for (int j = i + 1; j < MediumConfig::MAX_NUM_OF_RIGID_; j++) { - DEBUG_PRINTF("i:%d,j:%d\n",i,j); - if (m_cuda->ligand.rigid.descendant_map[i][j]){ - DEBUG_PRINTF("set children map medium 2551\n"); - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] - = true; - DEBUG_PRINTF("set children map medium 2556\n"); - } - } - } - DEBUG_PRINTF("set children map medium 2560\n"); - m_cuda->m_num_movable_atoms = m.num_movable_atoms(); - - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - - /* Prepare rand_molec_struc data */ - int lig_torsion_size = tmp.c.ligands[0].torsions.size(); - DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); - int flex_torsion_size; - if (tmp.c.flex.size() != 0) - flex_torsion_size = tmp.c.flex[0].torsions.size(); - else - flex_torsion_size = 0; - // std::vector uniform_data; - // uniform_data.resize(thread); - - for (int i = 0; i < threads_per_ligand; ++i) { - if (!local_only) { - tmp.c.randomize(corner1, corner2, - generator); // generate a random structure, - // can move to GPU if necessary - } - for (int j = 0; j < 3; j++) - rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; - assert(lig_torsion_size <= MediumConfig::MAX_NUM_OF_LIG_TORSION_); - for (int j = 0; j < lig_torsion_size; j++) - rand_molec_struc_tmp->lig_torsion[j] - = tmp.c.ligands[0].torsions[j]; // Only support one ligand - assert(flex_torsion_size <= MediumConfig::MAX_NUM_OF_FLEX_TORSION_); - for (int j = 0; j < flex_torsion_size; j++) - rand_molec_struc_tmp->flex_torsion[j] - = tmp.c.flex[0].torsions[j]; // Only support one flex - - rand_molec_struc_tmp->orientation[0] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); - rand_molec_struc_tmp->orientation[1] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); - rand_molec_struc_tmp->orientation[2] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); - rand_molec_struc_tmp->orientation[3] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); - - rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; - - float *rand_molec_struc_gpu_tmp - = rand_molec_struc_gpu - + (l * threads_per_ligand + i) * MediumConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); - checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, - MediumConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); - } - - /* Preparing p related data */ - DEBUG_PRINTF("Preaparing p related data\n"); // debug - - // copy pointer instead of data - p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; - p_cuda->factor = p.m_factor; - p_cuda->n = p.m_n; - p_cuda->m_data_size = p.m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); - checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), - sizeof(p_m_data_cuda_t_ *), - cudaMemcpyHostToDevice)); // check if fl == float - } - } - - /* Prepare data only concerns rigid receptor */ - - // Preparing igrid related data - DEBUG_PRINTF("Preparing ig related data\n"); // debug - - bool multi_bias = (bias_batch_list.size() == num_of_ligands); - if (multi_bias) { - // multi bias mode - std::cout << "with multi bias "; - - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); - for (int l = 0; l < num_of_ligands; ++l) { - if (ig.get_atu() == atom_type::XS) { - cache ig_tmp(ig.get_gd(), ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, MediumConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - assert(tmp_grids[i].m_data.m_data.size() <= MediumConfig::MAX_NUM_OF_GRID_POINT_); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } else { - ad4cache ig_tmp(ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.set_bias(bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, MediumConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MediumConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MediumConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MediumConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } - - checkCUDA( - cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - std::cout << "set\n"; - } else { - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, MediumConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); - checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - - float mutation_amplitude_float = static_cast(mutation_amplitude); - - checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); - float hunt_test[3]; - checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); - DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); - checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), - cudaMemcpyHostToDevice)); - - /* Add timing */ - cudaEvent_t start, stop; - checkCUDA(cudaEventCreate(&start)); - checkCUDA(cudaEventCreate(&stop)); - checkCUDA(cudaEventRecord(start, NULL)); - - /* Launch kernel */ - DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, - thread, num_of_ligands); - - output_type_cuda_t_ *results_aux; - checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); - change_cuda_t_ *change_aux; - checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); - pot_cuda_t_ *pot_aux; - checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); - - kernel<32,MediumConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, - quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, - epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, - results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, - global_steps, num_of_ligands, threads_per_ligand, multi_bias); - - // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu - p_m_data_cuda_t_ *p_data; - checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * MediumConfig::MAX_P_DATA_M_DATA_SIZE_)); - output_type_cuda_t_ *results; - checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); - - for (int l = 0; l < num_of_ligands; ++l) { - // copy data to m_data on CPU, then to p_gpu[l] - int pnum = p_gpu[l].m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, - cudaMemcpyDeviceToHost)); - checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda - for (int i = 0; i < pnum; ++i) { - memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); - memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, - sizeof(p_data[i].smooth)); - } - } - // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); - // for (int i = 0;i < 20; ++i){ - // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, - // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ - // DEBUG_PRINTF("(%f, %f, %f) ", - // p_gpu[0].m_data.m_data[i].smooth[j].first, - // p_gpu[0].m_data.m_data[i].smooth[j].second, - // p_gpu[0].m_data.m_data[i].fast[j]); - // } - // DEBUG_PRINTF("\n"); - // } - - checkCUDA(cudaDeviceSynchronize()); - /* Timing output */ - - checkCUDA(cudaEventRecord(stop, NULL)); - cudaEventSynchronize(stop); - float msecTotal = 0.0f; - cudaEventElapsedTime(&msecTotal, start, stop); - printf("Time spend on GPU is %f ms\n", msecTotal); - - /* Convert result data. Can be improved by mapping memory - */ - DEBUG_PRINTF("cuda to vina\n"); - - checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), - cudaMemcpyDeviceToHost)); - - std::vector result_vina = cuda_to_vina(results, thread); - - DEBUG_PRINTF("result size=%lu\n", result_vina.size()); - - for (int i = 0; i < thread; ++i) { - add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, - num_saved_mins); - } - for (int i = 0; i < num_of_ligands; ++i) { - DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); - if (out_gpu[i].size() == 0) continue; - DEBUG_PRINTF("output poses energy from gpu ="); - for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); - DEBUG_PRINTF("\n"); - } - - /* Free memory */ - checkCUDA(cudaFree(m_cuda_gpu)); - checkCUDA(cudaFree(ig_cuda_gpu)); - checkCUDA(cudaFree(p_cuda_gpu)); - checkCUDA(cudaFree(rand_molec_struc_gpu)); - checkCUDA(cudaFree(hunt_cap_gpu)); - checkCUDA(cudaFree(authentic_v_gpu)); - checkCUDA(cudaFree(results_gpu)); - checkCUDA(cudaFree(change_aux)); - checkCUDA(cudaFree(results_aux)); - checkCUDA(cudaFree(pot_aux)); - checkCUDA(cudaFree(states)); - checkCUDA(cudaFree(h_cuda_global)); - checkCUDA(cudaFree(m_cuda_global)); - checkCUDA(cudaFreeHost(m_cuda)); - checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); - checkCUDA(cudaFreeHost(ig_cuda_ptr)); - checkCUDA(cudaFreeHost(p_cuda)); - checkCUDA(cudaFreeHost(p_data)); - checkCUDA(cudaFreeHost(results)); - - DEBUG_PRINTF("exit monte_carlo\n"); - } -template <> -__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, - std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, - const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, - unsigned long long seed, std::vector> &bias_batch_list) const { - /* Definitions from vina1.2 */ - DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug - - vec authentic_v(1000, 1000, - 1000); // FIXME? this is here to avoid max_fl/max_fl - - quasi_newton quasi_newton_par; - const int quasi_newton_par_max_steps = local_steps; // no need to decrease step - - /* Allocate CPU memory and define new data structure */ - DEBUG_PRINTF("Allocating CPU memory\n"); // debug - m_cuda_t_ *m_cuda; - checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); - - output_type_cuda_t_ *rand_molec_struc_tmp; - checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); - - ig_cuda_t_ *ig_cuda_ptr; - checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); - - p_cuda_t_cpu_ *p_cuda; - checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); - - /* End CPU allocation */ - - /* Allocate GPU memory */ - DEBUG_PRINTF("Allocating GPU memory\n"); - size_t m_cuda_size = sizeof(m_cuda_t_); - DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); - size_t ig_cuda_size = sizeof(ig_cuda_t_); - DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); - DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); - - size_t p_cuda_size_gpu = sizeof(p_cuda_t_); - DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); - - // rand_molec_struc_gpu - float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * LargeConfig::SIZE_OF_MOLEC_STRUC_)); - float epsilon_fl_float = static_cast(epsilon_fl); - - // use cuRand to generate random values on GPU - curandStatePhilox4_32_10_t *states; - DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); - checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); - - // hunt_cap_gpu - float *hunt_cap_gpu; - float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), - static_cast(hunt_cap[2])}; - - checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); - // Preparing m related data - m_cuda_t_ *m_cuda_gpu; - DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); - checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); - // Preparing p related data - - p_cuda_t_ *p_cuda_gpu; - checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); - DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); - // Preparing ig related data (cache related data) - ig_cuda_t_ *ig_cuda_gpu; - - float *authentic_v_gpu; - float authentic_v_float[3] - = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), - static_cast(authentic_v[2])}; - - checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); - // Preparing result data - output_type_cuda_t_ *results_gpu; - checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); - - m_cuda_t_ *m_cuda_global; - checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); - - matrix_d_ *h_cuda_global; - checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); - - /* End Allocating GPU Memory */ - - assert(num_of_ligands <= MAX_LIGAND_NUM); - assert(thread <= MAX_THREAD); - - struct tmp_struct { - int start_index = 0; - int parent_index = 0; - void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { - start_index++; // start with index 1, index 0 is root node - rigid.parent[start_index] = parent_index; - rigid.atom_range[start_index][0] = child_ptr.node.begin; - rigid.atom_range[start_index][1] = child_ptr.node.end; - for (int i = 0; i < 9; i++) - rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; - rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); - rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); - rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); - rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; - rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; - rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; - rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; - } - if (child_ptr.children.size() == 0) - return; - else { - assert(start_index < MAX_NUM_OF_RIGID); - int parent_index_tmp = start_index; - for (int i = 0; i < child_ptr.children.size(); i++) { - this->parent_index = parent_index_tmp; // Update parent index - this->store_node(child_ptr.children[i], rigid); - } - } - } - }; - - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("num_of_ligands:%d\n",l); - model &m = m_gpu[l]; - const precalculate_byatom &p = p_gpu[l]; - - /* Prepare m related data */ - conf_size s = m.get_size(); - change g(s); - output_type tmp(s, 0); - tmp.c = m.get_initial_conf(); - - assert(m.atoms.size() < MAX_NUM_OF_ATOMS); - - // Preparing ligand data - DEBUG_PRINTF("prepare ligand data\n"); - assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! - assert(m.ligands.size() <= 1); // Only one ligand supported! - - if (m.ligands.size() == 0) { // ligand parsing error - m_cuda->m_num_movable_atoms = -1; - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - } else { - for (int i = 0; i < m.atoms.size(); i++) { - m_cuda->atoms[i].types[0] - = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) - m_cuda->atoms[i].types[1] = m.atoms[i].ad; - m_cuda->atoms[i].types[2] = m.atoms[i].xs; - m_cuda->atoms[i].types[3] = m.atoms[i].sy; - for (int j = 0; j < 3; j++) { - m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords - } - } - - // To store atoms coords - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; - } - } - - // To store minus forces - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; - } - } - - m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); - for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { - m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; - m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; - m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; - } - m_cuda->ligand.begin = m.ligands[0].begin; // 0 - m_cuda->ligand.end = m.ligands[0].end; // 29 - ligand &m_ligand = m.ligands[0]; // Only support one ligand - DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, LargeConfig::MAX_NUM_OF_ATOMS_); - assert(m_ligand.end < LargeConfig::MAX_NUM_OF_ATOMS_); - - // Store root node - m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; - m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; - for (int i = 0; i < 3; i++) - m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; - for (int i = 0; i < 9; i++) - m_cuda->ligand.rigid.orientation_m[0][i] - = m_ligand.node.get_orientation_m().data[i]; - m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); - m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); - m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); - m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - m_cuda->ligand.rigid.axis[0][i] = 0; - m_cuda->ligand.rigid.relative_axis[0][i] = 0; - m_cuda->ligand.rigid.relative_origin[0][i] = 0; - } - - // Store children nodes (in depth-first order) - DEBUG_PRINTF("store children nodes\n"); - - tmp_struct ts; - - for (int i = 0; i < m_ligand.children.size(); i++) { - ts.parent_index = 0; // Start a new branch, whose parent is 0 - ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); - } - m_cuda->ligand.rigid.num_children = ts.start_index; - // set children map - DEBUG_PRINTF("set children map\n"); - for (int i = 0; i < LargeConfig::MAX_NUM_OF_RIGID_; i++) - for (int j = 0; j < LargeConfig::MAX_NUM_OF_RIGID_; j++) { - m_cuda->ligand.rigid.children_map[i][j] = false; - m_cuda->ligand.rigid.descendant_map[i][j] = false; - } - - for (int i = LargeConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { - if (i > 0) { - m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; - } - for (int j = i + 1; j < LargeConfig::MAX_NUM_OF_RIGID_; j++) { - if (m_cuda->ligand.rigid.descendant_map[i][j]) - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] - = true; - } - } - m_cuda->m_num_movable_atoms = m.num_movable_atoms(); - - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - - /* Prepare rand_molec_struc data */ - int lig_torsion_size = tmp.c.ligands[0].torsions.size(); - DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); - int flex_torsion_size; - if (tmp.c.flex.size() != 0) - flex_torsion_size = tmp.c.flex[0].torsions.size(); - else - flex_torsion_size = 0; - // std::vector uniform_data; - // uniform_data.resize(thread); - - for (int i = 0; i < threads_per_ligand; ++i) { - if (!local_only) { - tmp.c.randomize(corner1, corner2, - generator); // generate a random structure, - // can move to GPU if necessary - } - for (int j = 0; j < 3; j++) - rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; - assert(lig_torsion_size <= LargeConfig::MAX_NUM_OF_LIG_TORSION_); - for (int j = 0; j < lig_torsion_size; j++) - rand_molec_struc_tmp->lig_torsion[j] - = tmp.c.ligands[0].torsions[j]; // Only support one ligand - assert(flex_torsion_size <= LargeConfig::MAX_NUM_OF_FLEX_TORSION_); - for (int j = 0; j < flex_torsion_size; j++) - rand_molec_struc_tmp->flex_torsion[j] - = tmp.c.flex[0].torsions[j]; // Only support one flex - - rand_molec_struc_tmp->orientation[0] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); - rand_molec_struc_tmp->orientation[1] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); - rand_molec_struc_tmp->orientation[2] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); - rand_molec_struc_tmp->orientation[3] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); - - rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; - - float *rand_molec_struc_gpu_tmp - = rand_molec_struc_gpu - + (l * threads_per_ligand + i) * LargeConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); - checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, - LargeConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); - } - - /* Preparing p related data */ - DEBUG_PRINTF("Preaparing p related data\n"); // debug - - // copy pointer instead of data - p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; - p_cuda->factor = p.m_factor; - p_cuda->n = p.m_n; - p_cuda->m_data_size = p.m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); - checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), - sizeof(p_m_data_cuda_t_ *), - cudaMemcpyHostToDevice)); // check if fl == float - } - } - - /* Prepare data only concerns rigid receptor */ - - // Preparing igrid related data - DEBUG_PRINTF("Preparing ig related data\n"); // debug - - bool multi_bias = (bias_batch_list.size() == num_of_ligands); - if (multi_bias) { - // multi bias mode - std::cout << "with multi bias "; - - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); - for (int l = 0; l < num_of_ligands; ++l) { - if (ig.get_atu() == atom_type::XS) { - cache ig_tmp(ig.get_gd(), ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, LargeConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - assert(tmp_grids[i].m_data.m_data.size() <= LargeConfig::MAX_NUM_OF_GRID_POINT_); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } else { - ad4cache ig_tmp(ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.set_bias(bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, LargeConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(LargeConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(LargeConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(LargeConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } - - checkCUDA( - cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - std::cout << "set\n"; - } else { - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, LargeConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); - checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - - float mutation_amplitude_float = static_cast(mutation_amplitude); - - checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); - float hunt_test[3]; - checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); - DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); - checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), - cudaMemcpyHostToDevice)); - - /* Add timing */ - cudaEvent_t start, stop; - checkCUDA(cudaEventCreate(&start)); - checkCUDA(cudaEventCreate(&stop)); - checkCUDA(cudaEventRecord(start, NULL)); - - /* Launch kernel */ - DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, - thread, num_of_ligands); - - output_type_cuda_t_ *results_aux; - checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); - change_cuda_t_ *change_aux; - checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); - pot_cuda_t_ *pot_aux; - checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); - - kernel<32,LargeConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, - quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, - epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, - results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, - global_steps, num_of_ligands, threads_per_ligand, multi_bias); - - // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu - p_m_data_cuda_t_ *p_data; - checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * LargeConfig::MAX_P_DATA_M_DATA_SIZE_)); - output_type_cuda_t_ *results; - checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); - - for (int l = 0; l < num_of_ligands; ++l) { - // copy data to m_data on CPU, then to p_gpu[l] - int pnum = p_gpu[l].m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, - cudaMemcpyDeviceToHost)); - checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda - for (int i = 0; i < pnum; ++i) { - memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); - memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, - sizeof(p_data[i].smooth)); - } - } - // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); - // for (int i = 0;i < 20; ++i){ - // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, - // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ - // DEBUG_PRINTF("(%f, %f, %f) ", - // p_gpu[0].m_data.m_data[i].smooth[j].first, - // p_gpu[0].m_data.m_data[i].smooth[j].second, - // p_gpu[0].m_data.m_data[i].fast[j]); - // } - // DEBUG_PRINTF("\n"); - // } - - checkCUDA(cudaDeviceSynchronize()); - /* Timing output */ - - checkCUDA(cudaEventRecord(stop, NULL)); - cudaEventSynchronize(stop); - float msecTotal = 0.0f; - cudaEventElapsedTime(&msecTotal, start, stop); - printf("Time spend on GPU is %f ms\n", msecTotal); - - /* Convert result data. Can be improved by mapping memory - */ - DEBUG_PRINTF("cuda to vina\n"); - - checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), - cudaMemcpyDeviceToHost)); - - std::vector result_vina = cuda_to_vina(results, thread); - - DEBUG_PRINTF("result size=%lu\n", result_vina.size()); - - for (int i = 0; i < thread; ++i) { - add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, - num_saved_mins); - } - for (int i = 0; i < num_of_ligands; ++i) { - DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); - if (out_gpu[i].size() == 0) continue; - DEBUG_PRINTF("output poses energy from gpu ="); - for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); - DEBUG_PRINTF("\n"); - } - - /* Free memory */ - checkCUDA(cudaFree(m_cuda_gpu)); - checkCUDA(cudaFree(ig_cuda_gpu)); - checkCUDA(cudaFree(p_cuda_gpu)); - checkCUDA(cudaFree(rand_molec_struc_gpu)); - checkCUDA(cudaFree(hunt_cap_gpu)); - checkCUDA(cudaFree(authentic_v_gpu)); - checkCUDA(cudaFree(results_gpu)); - checkCUDA(cudaFree(change_aux)); - checkCUDA(cudaFree(results_aux)); - checkCUDA(cudaFree(pot_aux)); - checkCUDA(cudaFree(states)); - checkCUDA(cudaFree(h_cuda_global)); - checkCUDA(cudaFree(m_cuda_global)); - checkCUDA(cudaFreeHost(m_cuda)); - checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); - checkCUDA(cudaFreeHost(ig_cuda_ptr)); - checkCUDA(cudaFreeHost(p_cuda)); - checkCUDA(cudaFreeHost(p_data)); - checkCUDA(cudaFreeHost(results)); - - DEBUG_PRINTF("exit monte_carlo\n"); - } -template <> -__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, - std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, - const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, - unsigned long long seed, std::vector> &bias_batch_list) const { - /* Definitions from vina1.2 */ - DEBUG_PRINTF("entering CUDA monte_carlo search\n"); // debug - - vec authentic_v(1000, 1000, - 1000); // FIXME? this is here to avoid max_fl/max_fl - - quasi_newton quasi_newton_par; - const int quasi_newton_par_max_steps = local_steps; // no need to decrease step - - /* Allocate CPU memory and define new data structure */ - DEBUG_PRINTF("Allocating CPU memory\n"); // debug - m_cuda_t_ *m_cuda; - checkCUDA(cudaMallocHost(&m_cuda, sizeof(m_cuda_t_))); - - output_type_cuda_t_ *rand_molec_struc_tmp; - checkCUDA(cudaMallocHost(&rand_molec_struc_tmp, sizeof(output_type_cuda_t_))); - - ig_cuda_t_ *ig_cuda_ptr; - checkCUDA(cudaMallocHost(&ig_cuda_ptr, sizeof(ig_cuda_t_))); - - p_cuda_t_cpu_ *p_cuda; - checkCUDA(cudaMallocHost(&p_cuda, sizeof(p_cuda_t_cpu_))); - - /* End CPU allocation */ - - /* Allocate GPU memory */ - DEBUG_PRINTF("Allocating GPU memory\n"); - size_t m_cuda_size = sizeof(m_cuda_t_); - DEBUG_PRINTF("m_cuda_size=%lu\n", m_cuda_size); - size_t ig_cuda_size = sizeof(ig_cuda_t_); - DEBUG_PRINTF("ig_cuda_size=%lu\n", ig_cuda_size); - DEBUG_PRINTF("p_cuda_size_cpu=%lu\n", sizeof(p_cuda_t_cpu)); - - size_t p_cuda_size_gpu = sizeof(p_cuda_t_); - DEBUG_PRINTF("p_cuda_size_gpu=%lu\n", p_cuda_size_gpu); - - // rand_molec_struc_gpu - float *rand_molec_struc_gpu; - checkCUDA(cudaMalloc(&rand_molec_struc_gpu, thread * ExtraLargeConfig::SIZE_OF_MOLEC_STRUC_)); - float epsilon_fl_float = static_cast(epsilon_fl); - - // use cuRand to generate random values on GPU - curandStatePhilox4_32_10_t *states; - DEBUG_PRINTF("random states size=%lu\n", sizeof(curandStatePhilox4_32_10_t) * thread); - checkCUDA(cudaMalloc(&states, sizeof(curandStatePhilox4_32_10_t) * thread)); - - // hunt_cap_gpu - float *hunt_cap_gpu; - float hunt_cap_float[3] = {static_cast(hunt_cap[0]), static_cast(hunt_cap[1]), - static_cast(hunt_cap[2])}; - - checkCUDA(cudaMalloc(&hunt_cap_gpu, 3 * sizeof(float))); - // Preparing m related data - m_cuda_t_ *m_cuda_gpu; - DEBUG_PRINTF("m_cuda_size=%lu", m_cuda_size); - checkCUDA(cudaMalloc(&m_cuda_gpu, num_of_ligands * m_cuda_size)); - // Preparing p related data - - p_cuda_t_ *p_cuda_gpu; - checkCUDA(cudaMalloc(&p_cuda_gpu, num_of_ligands * p_cuda_size_gpu)); - DEBUG_PRINTF("p_cuda_gpu=%p\n", p_cuda_gpu); - // Preparing ig related data (cache related data) - ig_cuda_t_ *ig_cuda_gpu; - - float *authentic_v_gpu; - float authentic_v_float[3] - = {static_cast(authentic_v[0]), static_cast(authentic_v[1]), - static_cast(authentic_v[2])}; - - checkCUDA(cudaMalloc(&authentic_v_gpu, sizeof(authentic_v_float))); - // Preparing result data - output_type_cuda_t_ *results_gpu; - checkCUDA(cudaMalloc(&results_gpu, thread * sizeof(output_type_cuda_t_))); - - m_cuda_t_ *m_cuda_global; - checkCUDA(cudaMalloc(&m_cuda_global, thread * sizeof(m_cuda_t_))); - - matrix_d_ *h_cuda_global; - checkCUDA(cudaMalloc(&h_cuda_global, thread * sizeof(matrix_d_))); - - /* End Allocating GPU Memory */ - - assert(num_of_ligands <= MAX_LIGAND_NUM); - assert(thread <= MAX_THREAD); - - struct tmp_struct { - int start_index = 0; - int parent_index = 0; - void store_node(tree &child_ptr, rigid_cuda_t_ &rigid) { - start_index++; // start with index 1, index 0 is root node - rigid.parent[start_index] = parent_index; - rigid.atom_range[start_index][0] = child_ptr.node.begin; - rigid.atom_range[start_index][1] = child_ptr.node.end; - for (int i = 0; i < 9; i++) - rigid.orientation_m[start_index][i] = child_ptr.node.get_orientation_m().data[i]; - rigid.orientation_q[start_index][0] = child_ptr.node.orientation().R_component_1(); - rigid.orientation_q[start_index][1] = child_ptr.node.orientation().R_component_2(); - rigid.orientation_q[start_index][2] = child_ptr.node.orientation().R_component_3(); - rigid.orientation_q[start_index][3] = child_ptr.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - rigid.origin[start_index][i] = child_ptr.node.get_origin()[i]; - rigid.axis[start_index][i] = child_ptr.node.get_axis()[i]; - rigid.relative_axis[start_index][i] = child_ptr.node.relative_axis[i]; - rigid.relative_origin[start_index][i] = child_ptr.node.relative_origin[i]; - } - if (child_ptr.children.size() == 0) - return; - else { - assert(start_index < MAX_NUM_OF_RIGID); - int parent_index_tmp = start_index; - for (int i = 0; i < child_ptr.children.size(); i++) { - this->parent_index = parent_index_tmp; // Update parent index - this->store_node(child_ptr.children[i], rigid); - } - } - } - }; - - - for (int l = 0; l < num_of_ligands; ++l) { - DEBUG_PRINTF("num_of_ligands:%d\n",l); - model &m = m_gpu[l]; - const precalculate_byatom &p = p_gpu[l]; - - /* Prepare m related data */ - conf_size s = m.get_size(); - change g(s); - output_type tmp(s, 0); - tmp.c = m.get_initial_conf(); - - assert(m.atoms.size() < MAX_NUM_OF_ATOMS); - - // Preparing ligand data - DEBUG_PRINTF("prepare ligand data\n"); - assert(m.num_other_pairs() == 0); // m.other_pairs is not supported! - assert(m.ligands.size() <= 1); // Only one ligand supported! - - if (m.ligands.size() == 0) { // ligand parsing error - m_cuda->m_num_movable_atoms = -1; - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - } else { - for (int i = 0; i < m.atoms.size(); i++) { - m_cuda->atoms[i].types[0] - = m.atoms[i].el; // To store 4 atoms types (el, ad, xs, sy) - m_cuda->atoms[i].types[1] = m.atoms[i].ad; - m_cuda->atoms[i].types[2] = m.atoms[i].xs; - m_cuda->atoms[i].types[3] = m.atoms[i].sy; - for (int j = 0; j < 3; j++) { - m_cuda->atoms[i].coords[j] = m.atoms[i].coords[j]; // To store atom coords - } - } - - // To store atoms coords - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->m_coords.coords[i][j] = m.coords[i].data[j]; - } - } - - // To store minus forces - for (int i = 0; i < m.coords.size(); i++) { - for (int j = 0; j < 3; j++) { - m_cuda->minus_forces.coords[i][j] = m.minus_forces[i].data[j]; - } - } - - m_cuda->ligand.pairs.num_pairs = m.ligands[0].pairs.size(); - for (int i = 0; i < m_cuda->ligand.pairs.num_pairs; i++) { - m_cuda->ligand.pairs.type_pair_index[i] = m.ligands[0].pairs[i].type_pair_index; - m_cuda->ligand.pairs.a[i] = m.ligands[0].pairs[i].a; - m_cuda->ligand.pairs.b[i] = m.ligands[0].pairs[i].b; - } - m_cuda->ligand.begin = m.ligands[0].begin; // 0 - m_cuda->ligand.end = m.ligands[0].end; // 29 - ligand &m_ligand = m.ligands[0]; // Only support one ligand - DEBUG_PRINTF("m_ligand.end=%lu, MAX_NUM_OF_ATOMS=%d\n", m_ligand.end, ExtraLargeConfig::MAX_NUM_OF_ATOMS_); - assert(m_ligand.end < ExtraLargeConfig::MAX_NUM_OF_ATOMS_); - - // Store root node - m_cuda->ligand.rigid.atom_range[0][0] = m_ligand.node.begin; - m_cuda->ligand.rigid.atom_range[0][1] = m_ligand.node.end; - for (int i = 0; i < 3; i++) - m_cuda->ligand.rigid.origin[0][i] = m_ligand.node.get_origin()[i]; - for (int i = 0; i < 9; i++) - m_cuda->ligand.rigid.orientation_m[0][i] - = m_ligand.node.get_orientation_m().data[i]; - m_cuda->ligand.rigid.orientation_q[0][0] = m_ligand.node.orientation().R_component_1(); - m_cuda->ligand.rigid.orientation_q[0][1] = m_ligand.node.orientation().R_component_2(); - m_cuda->ligand.rigid.orientation_q[0][2] = m_ligand.node.orientation().R_component_3(); - m_cuda->ligand.rigid.orientation_q[0][3] = m_ligand.node.orientation().R_component_4(); - for (int i = 0; i < 3; i++) { - m_cuda->ligand.rigid.axis[0][i] = 0; - m_cuda->ligand.rigid.relative_axis[0][i] = 0; - m_cuda->ligand.rigid.relative_origin[0][i] = 0; - } - - // Store children nodes (in depth-first order) - DEBUG_PRINTF("store children nodes\n"); - - tmp_struct ts; - - for (int i = 0; i < m_ligand.children.size(); i++) { - ts.parent_index = 0; // Start a new branch, whose parent is 0 - ts.store_node(m_ligand.children[i], m_cuda->ligand.rigid); - } - m_cuda->ligand.rigid.num_children = ts.start_index; - // set children map - DEBUG_PRINTF("set children map\n"); - for (int i = 0; i < ExtraLargeConfig::MAX_NUM_OF_RIGID_; i++) - for (int j = 0; j < ExtraLargeConfig::MAX_NUM_OF_RIGID_; j++) { - m_cuda->ligand.rigid.children_map[i][j] = false; - m_cuda->ligand.rigid.descendant_map[i][j] = false; - } - - for (int i = ExtraLargeConfig::MAX_NUM_OF_RIGID_ - 1; i >= 0; i--) { - if (i > 0) { - m_cuda->ligand.rigid.children_map[m_cuda->ligand.rigid.parent[i]][i] = true; - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][i] = true; - } - for (int j = i + 1; j < ExtraLargeConfig::MAX_NUM_OF_RIGID_; j++) { - if (m_cuda->ligand.rigid.descendant_map[i][j]) - m_cuda->ligand.rigid.descendant_map[m_cuda->ligand.rigid.parent[i]][j] - = true; - } - } - m_cuda->m_num_movable_atoms = m.num_movable_atoms(); - - DEBUG_PRINTF("copy m_cuda to gpu, size=%lu\n", sizeof(m_cuda_t_)); - checkCUDA(cudaMemcpy(m_cuda_gpu + l, m_cuda, sizeof(m_cuda_t_), cudaMemcpyHostToDevice)); - - /* Prepare rand_molec_struc data */ - int lig_torsion_size = tmp.c.ligands[0].torsions.size(); - DEBUG_PRINTF("lig_torsion_size=%d\n", lig_torsion_size); - int flex_torsion_size; - if (tmp.c.flex.size() != 0) - flex_torsion_size = tmp.c.flex[0].torsions.size(); - else - flex_torsion_size = 0; - // std::vector uniform_data; - // uniform_data.resize(thread); - - for (int i = 0; i < threads_per_ligand; ++i) { - if (!local_only) { - tmp.c.randomize(corner1, corner2, - generator); // generate a random structure, - // can move to GPU if necessary - } - for (int j = 0; j < 3; j++) - rand_molec_struc_tmp->position[j] = tmp.c.ligands[0].rigid.position[j]; - assert(lig_torsion_size <= ExtraLargeConfig::MAX_NUM_OF_LIG_TORSION_); - for (int j = 0; j < lig_torsion_size; j++) - rand_molec_struc_tmp->lig_torsion[j] - = tmp.c.ligands[0].torsions[j]; // Only support one ligand - assert(flex_torsion_size <= ExtraLargeConfig::MAX_NUM_OF_FLEX_TORSION_); - for (int j = 0; j < flex_torsion_size; j++) - rand_molec_struc_tmp->flex_torsion[j] - = tmp.c.flex[0].torsions[j]; // Only support one flex - - rand_molec_struc_tmp->orientation[0] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_1(); - rand_molec_struc_tmp->orientation[1] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_2(); - rand_molec_struc_tmp->orientation[2] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_3(); - rand_molec_struc_tmp->orientation[3] - = (float)tmp.c.ligands[0].rigid.orientation.R_component_4(); - - rand_molec_struc_tmp->lig_torsion_size = lig_torsion_size; - - float *rand_molec_struc_gpu_tmp - = rand_molec_struc_gpu - + (l * threads_per_ligand + i) * ExtraLargeConfig::SIZE_OF_MOLEC_STRUC_ / sizeof(float); - checkCUDA(cudaMemcpy(rand_molec_struc_gpu_tmp, rand_molec_struc_tmp, - ExtraLargeConfig::SIZE_OF_MOLEC_STRUC_, cudaMemcpyHostToDevice)); - } - - /* Preparing p related data */ - DEBUG_PRINTF("Preaparing p related data\n"); // debug - - // copy pointer instead of data - p_cuda->m_cutoff_sqr = p.m_cutoff_sqr; - p_cuda->factor = p.m_factor; - p_cuda->n = p.m_n; - p_cuda->m_data_size = p.m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_cuda_gpu + l, p_cuda, sizeof(p_cuda_t_), cudaMemcpyHostToDevice)); - checkCUDA(cudaMemcpy(&(p_cuda_gpu[l].m_data), &(m_data_list_gpu[l].p_data), - sizeof(p_m_data_cuda_t_ *), - cudaMemcpyHostToDevice)); // check if fl == float - } - } - - /* Prepare data only concerns rigid receptor */ - - // Preparing igrid related data - DEBUG_PRINTF("Preparing ig related data\n"); // debug - - bool multi_bias = (bias_batch_list.size() == num_of_ligands); - if (multi_bias) { - // multi bias mode - std::cout << "with multi bias "; - - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size * num_of_ligands)); - for (int l = 0; l < num_of_ligands; ++l) { - if (ig.get_atu() == atom_type::XS) { - cache ig_tmp(ig.get_gd(), ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.compute_bias(m_gpu[l], bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, ExtraLargeConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - assert(tmp_grids[i].m_data.m_data.size() <= ExtraLargeConfig::MAX_NUM_OF_GRID_POINT_); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } else { - ad4cache ig_tmp(ig.get_slope()); - ig_tmp.m_grids = ig.get_grids(); - // // debug - // if (l == 1){ - // std::cout << "writing original grid map\n"; - // ig_tmp.write(std::string("./ori"), szv(1,0)); - // } - ig_tmp.set_bias(bias_batch_list[l]); - // // debug - // std::cout << "writing bias\n"; - // ig_tmp.write(std::string("./")+std::to_string(l), szv(1,0)); - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, ExtraLargeConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] - = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(ExtraLargeConfig::MAX_NUM_OF_GRID_MI_ >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(ExtraLargeConfig::MAX_NUM_OF_GRID_MJ_ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(ExtraLargeConfig::MAX_NUM_OF_GRID_MK_ >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - } - - checkCUDA( - cudaMemcpy(ig_cuda_gpu + l, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - std::cout << "set\n"; - } else { - ig_cuda_ptr->atu = ig.get_atu(); // atu - DEBUG_PRINTF("ig_cuda_ptr->atu=%d\n", ig_cuda_ptr->atu); - ig_cuda_ptr->slope = ig.get_slope(); // slope - std::vector tmp_grids = ig.get_grids(); - int grid_size = tmp_grids.size(); - DEBUG_PRINTF("ig.size()=%d, GRIDS_SIZE=%d, should be 33\n", grid_size, ExtraLargeConfig::GRIDS_SIZE_); - - for (int i = 0; i < grid_size; i++) { - // DEBUG_PRINTF("i=%d\n",i); //debug - for (int j = 0; j < 3; j++) { - ig_cuda_ptr->grids[i].m_init[j] = tmp_grids[i].m_init[j]; - ig_cuda_ptr->grids[i].m_factor[j] = tmp_grids[i].m_factor[j]; - ig_cuda_ptr->grids[i].m_dim_fl_minus_1[j] = tmp_grids[i].m_dim_fl_minus_1[j]; - ig_cuda_ptr->grids[i].m_factor_inv[j] = tmp_grids[i].m_factor_inv[j]; - } - if (tmp_grids[i].m_data.dim0() != 0) { - ig_cuda_ptr->grids[i].m_i = tmp_grids[i].m_data.dim0(); - assert(MAX_NUM_OF_GRID_MI >= ig_cuda_ptr->grids[i].m_i); - ig_cuda_ptr->grids[i].m_j = tmp_grids[i].m_data.dim1(); - assert(MAX_NUM_OF_GRID_MJ >= ig_cuda_ptr->grids[i].m_j); - ig_cuda_ptr->grids[i].m_k = tmp_grids[i].m_data.dim2(); - assert(MAX_NUM_OF_GRID_MK >= ig_cuda_ptr->grids[i].m_k); - - assert(tmp_grids[i].m_data.m_data.size() - == ig_cuda_ptr->grids[i].m_i * ig_cuda_ptr->grids[i].m_j - * ig_cuda_ptr->grids[i].m_k); - memcpy(ig_cuda_ptr->grids[i].m_data, tmp_grids[i].m_data.m_data.data(), - tmp_grids[i].m_data.m_data.size() * sizeof(fl)); - } else { - ig_cuda_ptr->grids[i].m_i = 0; - ig_cuda_ptr->grids[i].m_j = 0; - ig_cuda_ptr->grids[i].m_k = 0; - } - } - DEBUG_PRINTF("memcpy ig_cuda, ig_cuda_size=%lu\n", ig_cuda_size); - checkCUDA(cudaMalloc(&ig_cuda_gpu, ig_cuda_size)); - checkCUDA(cudaMemcpy(ig_cuda_gpu, ig_cuda_ptr, ig_cuda_size, cudaMemcpyHostToDevice)); - } - - float mutation_amplitude_float = static_cast(mutation_amplitude); - - checkCUDA(cudaMemcpy(hunt_cap_gpu, hunt_cap_float, 3 * sizeof(float), cudaMemcpyHostToDevice)); - float hunt_test[3]; - checkCUDA(cudaMemcpy(hunt_test, hunt_cap_gpu, 3 * sizeof(float), cudaMemcpyDeviceToHost)); - DEBUG_PRINTF("hunt_test[1]=%f, hunt_cap_float[1]=%f\n", hunt_test[1], hunt_cap_float[1]); - checkCUDA(cudaMemcpy(authentic_v_gpu, authentic_v_float, sizeof(authentic_v_float), - cudaMemcpyHostToDevice)); - - /* Add timing */ - cudaEvent_t start, stop; - checkCUDA(cudaEventCreate(&start)); - checkCUDA(cudaEventCreate(&stop)); - checkCUDA(cudaEventRecord(start, NULL)); - - /* Launch kernel */ - DEBUG_PRINTF("launch kernel, global_steps=%d, thread=%d, num_of_ligands=%d\n", global_steps, - thread, num_of_ligands); - - output_type_cuda_t_ *results_aux; - checkCUDA(cudaMalloc(&results_aux, 5 * thread * sizeof(output_type_cuda_t_))); - change_cuda_t_ *change_aux; - checkCUDA(cudaMalloc(&change_aux, 6 * thread * sizeof(change_cuda_t_))); - pot_cuda_t_ *pot_aux; - checkCUDA(cudaMalloc(&pot_aux, thread * sizeof(pot_cuda_t_))); - - kernel<32,ExtraLargeConfig><<>>(m_cuda_gpu, ig_cuda_gpu, p_cuda_gpu, rand_molec_struc_gpu, - quasi_newton_par_max_steps, mutation_amplitude_float, states, seed, - epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, - results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, - global_steps, num_of_ligands, threads_per_ligand, multi_bias); - - // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu - p_m_data_cuda_t_ *p_data; - checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * ExtraLargeConfig::MAX_P_DATA_M_DATA_SIZE_)); - output_type_cuda_t_ *results; - checkCUDA(cudaMallocHost(&results, thread * sizeof(output_type_cuda_t_))); - - for (int l = 0; l < num_of_ligands; ++l) { - // copy data to m_data on CPU, then to p_gpu[l] - int pnum = p_gpu[l].m_data.m_data.size(); - checkCUDA(cudaMemcpy(p_data, m_data_list_gpu[l].p_data, sizeof(p_m_data_cuda_t_) * pnum, - cudaMemcpyDeviceToHost)); - checkCUDA(cudaFree(m_data_list_gpu[l].p_data)); // free m_cuda pointers in p_cuda - for (int i = 0; i < pnum; ++i) { - memcpy(&p_gpu[l].m_data.m_data[i].fast[0], p_data[i].fast, sizeof(p_data[i].fast)); - memcpy(&p_gpu[l].m_data.m_data[i].smooth[0], p_data[i].smooth, - sizeof(p_data[i].smooth)); - } + monte_carlo_template::do_docking_base(m_gpu, out_gpu,p_gpu, m_data_list_gpu,ig, corner1, corner2, generator, verbosity,seed, bias_batch_list); } - // DEBUG_PRINTF("energies about the first ligand on GPU:\n"); - // for (int i = 0;i < 20; ++i){ - // DEBUG_PRINTF("precalculated_byatom.m_data.m_data[%d]: (smooth.first, - // smooth.second, fast) ", i); for (int j = 0;j < FAST_SIZE; ++j){ - // DEBUG_PRINTF("(%f, %f, %f) ", - // p_gpu[0].m_data.m_data[i].smooth[j].first, - // p_gpu[0].m_data.m_data[i].smooth[j].second, - // p_gpu[0].m_data.m_data[i].fast[j]); - // } - // DEBUG_PRINTF("\n"); - // } - - checkCUDA(cudaDeviceSynchronize()); - /* Timing output */ - - checkCUDA(cudaEventRecord(stop, NULL)); - cudaEventSynchronize(stop); - float msecTotal = 0.0f; - cudaEventElapsedTime(&msecTotal, start, stop); - printf("Time spend on GPU is %f ms\n", msecTotal); - - /* Convert result data. Can be improved by mapping memory - */ - DEBUG_PRINTF("cuda to vina\n"); - - checkCUDA(cudaMemcpy(results, results_gpu, thread * sizeof(output_type_cuda_t_), - cudaMemcpyDeviceToHost)); - - std::vector result_vina = cuda_to_vina(results, thread); - - DEBUG_PRINTF("result size=%lu\n", result_vina.size()); - - for (int i = 0; i < thread; ++i) { - add_to_output_container(out_gpu[i / threads_per_ligand], result_vina[i], min_rmsd, - num_saved_mins); +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + monte_carlo_template::do_docking_base(m_gpu, out_gpu,p_gpu, m_data_list_gpu,ig, corner1, corner2, generator, verbosity,seed, bias_batch_list); } - for (int i = 0; i < num_of_ligands; ++i) { - DEBUG_PRINTF("output poses size = %lu\n", out_gpu[i].size()); - if (out_gpu[i].size() == 0) continue; - DEBUG_PRINTF("output poses energy from gpu ="); - for (int j = 0; j < out_gpu[i].size(); ++j) DEBUG_PRINTF("%f ", out_gpu[i][j].e); - DEBUG_PRINTF("\n"); +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + monte_carlo_template::do_docking_base(m_gpu, out_gpu,p_gpu, m_data_list_gpu,ig, corner1, corner2, generator, verbosity,seed, bias_batch_list); } - - /* Free memory */ - checkCUDA(cudaFree(m_cuda_gpu)); - checkCUDA(cudaFree(ig_cuda_gpu)); - checkCUDA(cudaFree(p_cuda_gpu)); - checkCUDA(cudaFree(rand_molec_struc_gpu)); - checkCUDA(cudaFree(hunt_cap_gpu)); - checkCUDA(cudaFree(authentic_v_gpu)); - checkCUDA(cudaFree(results_gpu)); - checkCUDA(cudaFree(change_aux)); - checkCUDA(cudaFree(results_aux)); - checkCUDA(cudaFree(pot_aux)); - checkCUDA(cudaFree(states)); - checkCUDA(cudaFree(h_cuda_global)); - checkCUDA(cudaFree(m_cuda_global)); - checkCUDA(cudaFreeHost(m_cuda)); - checkCUDA(cudaFreeHost(rand_molec_struc_tmp)); - checkCUDA(cudaFreeHost(ig_cuda_ptr)); - checkCUDA(cudaFreeHost(p_cuda)); - checkCUDA(cudaFreeHost(p_data)); - checkCUDA(cudaFreeHost(results)); - - DEBUG_PRINTF("exit monte_carlo\n"); +template <> +__host__ void monte_carlo_template::do_docking(std::vector &m_gpu, std::vector &out_gpu, + std::vector &p_gpu, triangular_matrix_cuda_t *m_data_list_gpu, + const igrid &ig, const vec &corner1, const vec &corner2, rng &generator, int verbosity, + unsigned long long seed, std::vector> &bias_batch_list) const { + monte_carlo_template::do_docking_base(m_gpu, out_gpu,p_gpu, m_data_list_gpu,ig, corner1, corner2, generator, verbosity,seed, bias_batch_list); } /* Above based on monte-carlo.cpp */ diff --git a/unidock/src/lib/monte_carlo.h b/unidock/src/lib/monte_carlo.h index 3bfb9bcf..72238300 100644 --- a/unidock/src/lib/monte_carlo.h +++ b/unidock/src/lib/monte_carlo.h @@ -107,6 +107,12 @@ struct monte_carlo_template { template std::vector cuda_to_vina(output_type_cuda_t_* results_p, int thread) const; template + void do_docking_base(std::vector& m, std::vector& out, + std::vector& p, triangular_matrix_cuda_t* m_data_list_gpu, + const igrid& ig, const vec& corner1, const vec& corner2, rng& generator, + int verbosity, unsigned long long seed, + std::vector >& bias_batch_list) const; + template void do_docking(std::vector& m, std::vector& out, std::vector& p, triangular_matrix_cuda_t* m_data_list_gpu, const igrid& ig, const vec& corner1, const vec& corner2, rng& generator, diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index c0f9905d..01ffb44b 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -319,17 +319,12 @@ void template_batch_docking(Vina &v,std::vector &all_ligands,std::v - auto start1 = std::chrono::system_clock::now(); v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); auto end = std::chrono::system_clock::now(); std::cout << "Batch " << batch_id << " running time: " << std::chrono::duration_cast(end - start) .count() << "ms" << std::endl; - std::cout << "Batch " << batch_id << " write_poses running time: " - << std::chrono::duration_cast(end - start1) - .count() - << "ms" << std::endl; } } int main(int argc, char* argv[]) { From c269d33110d82faa39ff7df275cfc43175262e4f Mon Sep 17 00:00:00 2001 From: ysy Date: Wed, 21 Feb 2024 21:42:44 +0800 Subject: [PATCH 20/47] Found a situation where the program hang without printf --- unidock/src/cuda/kernel.h | 10 ++--- unidock/src/cuda/monte_carlo.cu | 6 +++ unidock/src/lib/vina.h | 2 +- unidock/src/main/main.cpp | 78 ++------------------------------- 4 files changed, 15 insertions(+), 81 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index e98d97bd..f0029009 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -74,7 +74,7 @@ static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =4096; static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) -static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) +static constexpr size_t GRIDS_SIZE_ =37 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 @@ -110,7 +110,7 @@ static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =300; static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) -static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) +static constexpr size_t GRIDS_SIZE_ =37 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 @@ -146,7 +146,7 @@ static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =330; static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) -static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) +static constexpr size_t GRIDS_SIZE_ =37 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 @@ -182,7 +182,7 @@ static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =512; static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) -static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) +static constexpr size_t GRIDS_SIZE_ =37 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 @@ -218,7 +218,7 @@ static constexpr size_t MAX_HESSIAN_MATRIX_D_SIZE_ = static constexpr size_t MAX_NUM_OF_LIG_PAIRS_ =1024; static constexpr size_t MAX_NUM_OF_BFGS_STEPS_ =64; static constexpr size_t MAX_NUM_OF_RANDOM_MAP_= 1000 ;// not too large (stack overflow!) -static constexpr size_t GRIDS_SIZE_ =34 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) +static constexpr size_t GRIDS_SIZE_ =37 ; // larger than vina1.1, max(XS_TYPE_SIZE, AD_TYPE_SIZE + 2) static constexpr size_t MAX_NUM_OF_GRID_MI_ =128; // 55 static constexpr size_t MAX_NUM_OF_GRID_MJ_= 128; // 55 diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 96ff0820..61c6926f 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -20,6 +20,8 @@ */ + + #include "common.cuh" #include "curand_kernel.h" #include "kernel.h" @@ -39,6 +41,10 @@ #include #include +#undef DEBUG_PRINTF +#define DEBUG +#define DEBUG_PRINTF(...) + namespace cg = cooperative_groups; /* Below is monte-carlo kernel, based on kernel.cl*/ diff --git a/unidock/src/lib/vina.h b/unidock/src/lib/vina.h index 3de4b41e..4fcc0f4e 100644 --- a/unidock/src/lib/vina.h +++ b/unidock/src/lib/vina.h @@ -150,7 +150,7 @@ class Vina { const double min_rmsd = 1.0, const int max_evals = 0, const int max_step = 0, int num_of_ligands = 1, unsigned long long seed = 181129, const int refine_step = 5, - const bool local_only = false); + const bool local_only = false,const bool create_new_stream = false); template void global_search_gpu(const int exhaustiveness = 8, const int n_poses = 20, const double min_rmsd = 1.0, const int max_evals = 0, diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index 7ffeca17..2d288f6b 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -103,10 +103,9 @@ void printMaxValues(const std::vector& group) { max_lig_pairs = std::max(max_lig_pairs, ligand.num_lig_pairs); } - std::cout << "Max num_atoms: " << max_atoms << std::endl; - std::cout << "Max num_torsions: " << max_torsions << std::endl; - std::cout << "Max num_rigids: " << max_rigids << std::endl; - std::cout << "Max num_lig_pairs: " << max_lig_pairs << std::endl; + std::cout << "Max num_atoms: " << max_atoms <<" Max num_torsions: " << max_torsions; + std::cout << " Max num_rigids: " << max_rigids; + std::cout << " Max num_lig_pairs: " << max_lig_pairs << std::endl; std::cout << "Group size: "<< group.size()< named_model; std::vector gpu_out_name; -void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, - std::string batch_type,int exhaustiveness, bool multi_bias,float max_memory, - float receptor_atom_numbers,std::string out_dir,std::string bias_file,int num_modes, - double min_rmsd,int max_evals,int max_step,int seed, int refine_step,bool local_only, - double energy_range){ - int processed_ligands = 0; - int batch_id = 0 ; - while (processed_ligands < sized_group.size()) { - std::cout << batch_type<< std::endl; - printMaxValues(sized_group); - ++batch_id; - auto start = std::chrono::system_clock::now(); - Vina v1(v); // reuse init'ed maps - int batch_size = 0; - int all_atom2_numbers = 0; // total number of atom^2 in current batch - std::vector batch_ligands; // ligands in current batch - v1.bias_batch_list.clear(); - while (predict_peak_memory(batch_size, exhaustiveness, all_atom2_numbers, - multi_bias) - < max_memory - && processed_ligands + batch_size < sized_group.size()) { - batch_ligands.emplace_back( - all_ligands[sized_group[processed_ligands + batch_size].index].second); - int next_atom_numbers - = batch_ligands.back().get_atoms().size() + receptor_atom_numbers; - int next_atom2_numbers - = next_atom_numbers * next_atom_numbers; // Memory ~ atom numbers^2 - all_atom2_numbers += next_atom2_numbers; - batch_size++; - } - DEBUG_PRINTF("batch size=%d, all_atom2_numbers=%d\n", batch_size, - all_atom2_numbers); - - std::cout < batch_ligand_names; - for (int i = processed_ligands; i < processed_ligands + batch_size; i++) { - batch_ligand_names.push_back(all_ligands[sized_group[i].index].first); - } - processed_ligands += batch_size; - gpu_out_name = {}; - VINA_RANGE(i, 0, batch_ligand_names.size()) { - gpu_out_name.push_back( - default_output(get_filename(batch_ligand_names[i]), out_dir)); - if (v1.multi_bias) { - std::ifstream bias_file_content(get_biasname(batch_ligand_names[i])); - if (!bias_file_content.is_open()) { - throw file_error(bias_file, true); - } - - // initialize bias object - v1.set_batch_bias(bias_file_content); - bias_file_content.close(); - } - } - v1.set_ligand_from_object_gpu(batch_ligands); - v1.global_search_gpu(exhaustiveness, num_modes, min_rmsd, max_evals, max_step, - batch_ligand_names.size(), (unsigned long long)seed, - refine_step, local_only); - auto start1 = std::chrono::system_clock::now(); - v1.write_poses_gpu(gpu_out_name, num_modes, energy_range); - auto end = std::chrono::system_clock::now(); - std::cout << "Batch " << batch_id << " running time: " - << std::chrono::duration_cast(end - start) - .count() - << "ms" << std::endl; - std::cout << "Batch " << batch_id << " write_poses running time: " - << std::chrono::duration_cast(end - start1) - .count() - << "ms" << std::endl; - } - } template void template_batch_docking(Vina &v,std::vector &all_ligands,std::vector &sized_group, From a80a889249deb5d4905957c7c4a5e769f0f3c0ff Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 22 Feb 2024 14:19:28 +0800 Subject: [PATCH 21/47] Create dependabot.yml --- .github/dependabot.yml | 11 +++++++++++ 1 file changed, 11 insertions(+) create mode 100644 .github/dependabot.yml diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 00000000..0d08e261 --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,11 @@ +# To get started with Dependabot version updates, you'll need to specify which +# package ecosystems to update and where the package manifests are located. +# Please see the documentation for all configuration options: +# https://docs.github.com/code-security/dependabot/dependabot-version-updates/configuration-options-for-the-dependabot.yml-file + +version: 2 +updates: + - package-ecosystem: "github-actions" # See documentation for possible values + directory: "/" # Location of package manifests + schedule: + interval: "weekly" From e1a8e28d5d6c27e2cc0764ac602c288b3efe4c9c Mon Sep 17 00:00:00 2001 From: caic99 Date: Thu, 22 Feb 2024 14:31:54 +0800 Subject: [PATCH 22/47] Add instructions to build a docker image for unidock --- .../{Dockerfile.cuda12.0.0 => Dockerfile} | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) rename unidock/containers/{Dockerfile.cuda12.0.0 => Dockerfile} (64%) diff --git a/unidock/containers/Dockerfile.cuda12.0.0 b/unidock/containers/Dockerfile similarity index 64% rename from unidock/containers/Dockerfile.cuda12.0.0 rename to unidock/containers/Dockerfile index c6788672..779a1b16 100644 --- a/unidock/containers/Dockerfile.cuda12.0.0 +++ b/unidock/containers/Dockerfile @@ -1,15 +1,20 @@ # Running this Docker image requires Docker to support NVIDIA GPUs. Please make sure NVIDIA Container Toolkit is configured. -# See https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/index.html https://github.com/NVIDIA/nvidia-docker +# See https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/index.html https://github.com/NVIDIA/nvidia-container-toolkit -FROM nvidia/cuda:12.0.0-devel-ubuntu22.04 - -COPY . /opt/unidock +ARG CUDA_VERSION=12.0.0 +FROM nvidia/cuda:${CUDA_VERSION}-devel-ubuntu22.04 RUN apt-get update && apt install -y cmake \ libboost-system-dev libboost-thread-dev libboost-serialization-dev libboost-filesystem-dev libboost-program-options-dev libboost-timer-dev +COPY . /opt/unidock + RUN cd /opt/unidock && \ cmake -B build && \ cmake --build build -j`nprocs` && \ cmake --install build && \ rm -r /opt/unidock + +# Build this Docker image: +# cd Uni-Dock-Dev/unidock && \ +# docker build . -f containers/Dockerfile -t unidock --build-arg CUDA_VERSION=12.2.0 From c60828c6ba31958d1f82ea164ad0c4f0a4c60ddb Mon Sep 17 00:00:00 2001 From: caic99 Date: Thu, 22 Feb 2024 14:32:30 +0800 Subject: [PATCH 23/47] format cdpkit dockerfile --- unidock_tools/containers/Dockerfile_base | 21 +++++++-------------- 1 file changed, 7 insertions(+), 14 deletions(-) diff --git a/unidock_tools/containers/Dockerfile_base b/unidock_tools/containers/Dockerfile_base index a91fb573..aa292fde 100644 --- a/unidock_tools/containers/Dockerfile_base +++ b/unidock_tools/containers/Dockerfile_base @@ -6,32 +6,25 @@ SHELL ["/bin/bash", "-c"] ENV DEBIAN_FRONTEND noninteractive RUN apt-get clean && apt-get update \ - && apt-get install -y build-essential zip unzip vim git wget \ - && rm -rf /var/lib/apt/lists/* + && apt-get install -y build-essential zip unzip vim git wget RUN wget -O /tmp/conda.sh \ - https://mirrors.tuna.tsinghua.edu.cn/github-release/conda-forge/miniforge/LatestRelease/Miniforge3-23.11.0-0-Linux-$(uname -m).sh \ + https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh \ && bash /tmp/conda.sh -b -p /opt/conda \ && rm /tmp/conda.sh ENV PATH /opt/conda/bin:$PATH RUN mamba install -y cmake boost -c conda-forge -RUN mkdir /root/.ssh -RUN --mount=type=secret,id=rsa,target=/root/.ssh/id_rsa \ - ssh-keyscan github.com >> /root/.ssh/known_hosts \ - && git clone git@github.com:molinfo-vienna/CDPKit.git /tmp/CDPKit - -WORKDIR /tmp -RUN cd /tmp/CDPKit && mkdir build && cd build \ +RUN git clone https://github.com/molinfo-vienna/CDPKit.git /tmp/CDPKit && \ + cd /tmp/CDPKit && mkdir build && cd build \ && cmake .. -DCMAKE_INSTALL_PREFIX=/opt/CDPKit \ - && make -j4 && make install -RUN rm -rf /tmp/CDPKit + && make -j4 && make install \ + && rm -rf /tmp/CDPKit ENV PATH=/opt/CDPKit/Bin:$PATH -WORKDIR /opt +WORKDIR /opt RUN mamba install -y ipython rdkit openbabel networkx numpy pandas -c conda-forge RUN mamba create -y -n mgltools mgltools autogrid -c bioconda ENV PATH $PATH:/opt/conda/envs/mgltools/bin RUN pip install tqdm -RUN rm -rf /opt/conda/pkgs/* \ No newline at end of file From b5d56e03785f1c3d9479e822118b181c4c2e0ec6 Mon Sep 17 00:00:00 2001 From: caic99 Date: Thu, 22 Feb 2024 14:54:36 +0800 Subject: [PATCH 24/47] use CDPKit from release --- unidock_tools/containers/Dockerfile_base | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/unidock_tools/containers/Dockerfile_base b/unidock_tools/containers/Dockerfile_base index aa292fde..4855db01 100644 --- a/unidock_tools/containers/Dockerfile_base +++ b/unidock_tools/containers/Dockerfile_base @@ -14,14 +14,9 @@ RUN wget -O /tmp/conda.sh \ && rm /tmp/conda.sh ENV PATH /opt/conda/bin:$PATH -RUN mamba install -y cmake boost -c conda-forge - -RUN git clone https://github.com/molinfo-vienna/CDPKit.git /tmp/CDPKit && \ - cd /tmp/CDPKit && mkdir build && cd build \ - && cmake .. -DCMAKE_INSTALL_PREFIX=/opt/CDPKit \ - && make -j4 && make install \ - && rm -rf /tmp/CDPKit -ENV PATH=/opt/CDPKit/Bin:$PATH +RUN wget -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/download/v1.1.0/CDPKit-1.1.0-Linux-x86_64.sh && \ + echo y | bash CDPKit.sh --cpack_skip_license --include-subdir && \ + rm CDPKit.sh WORKDIR /opt RUN mamba install -y ipython rdkit openbabel networkx numpy pandas -c conda-forge From 4eb8ae55a01c4ad24347c2517ec01db87202da37 Mon Sep 17 00:00:00 2001 From: caic99 Date: Thu, 22 Feb 2024 14:54:51 +0800 Subject: [PATCH 25/47] set default cuda version --- unidock_tools/containers/Dockerfile_base | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/unidock_tools/containers/Dockerfile_base b/unidock_tools/containers/Dockerfile_base index 4855db01..98f90ffd 100644 --- a/unidock_tools/containers/Dockerfile_base +++ b/unidock_tools/containers/Dockerfile_base @@ -1,4 +1,4 @@ -ARG CUDA_VERSION +ARG CUDA_VERSION=12.0.0 FROM nvidia/cuda:${CUDA_VERSION}-devel-ubuntu22.04 SHELL ["/bin/bash", "-c"] @@ -8,10 +8,10 @@ ENV DEBIAN_FRONTEND noninteractive RUN apt-get clean && apt-get update \ && apt-get install -y build-essential zip unzip vim git wget -RUN wget -O /tmp/conda.sh \ +RUN wget -O conda.sh \ https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh \ - && bash /tmp/conda.sh -b -p /opt/conda \ - && rm /tmp/conda.sh + && bash conda.sh -b -p /opt/conda \ + && rm conda.sh ENV PATH /opt/conda/bin:$PATH RUN wget -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/download/v1.1.0/CDPKit-1.1.0-Linux-x86_64.sh && \ From 99eb597f9249ed2b5dcf12bd78948861fc7f6c47 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Thu, 22 Feb 2024 06:19:58 +0000 Subject: [PATCH 26/47] Bump actions/setup-python from 3 to 5 Bumps [actions/setup-python](https://github.com/actions/setup-python) from 3 to 5. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](https://github.com/actions/setup-python/compare/v3...v5) --- updated-dependencies: - dependency-name: actions/setup-python dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/ci_test_unidock.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci_test_unidock.yml b/.github/workflows/ci_test_unidock.yml index 7b2a6796..baa3c39f 100644 --- a/.github/workflows/ci_test_unidock.yml +++ b/.github/workflows/ci_test_unidock.yml @@ -45,7 +45,7 @@ jobs: unidock --version - name: Set up Python 3.10 - uses: actions/setup-python@v3 + uses: actions/setup-python@v5 with: python-version: '3.10' From 74f84d3e2baa5c70969a4e4b7a996fb08c01c251 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Thu, 22 Feb 2024 06:19:54 +0000 Subject: [PATCH 27/47] Bump docker/build-push-action from 2 to 5 Bumps [docker/build-push-action](https://github.com/docker/build-push-action) from 2 to 5. - [Release notes](https://github.com/docker/build-push-action/releases) - [Commits](https://github.com/docker/build-push-action/compare/v2...v5) --- updated-dependencies: - dependency-name: docker/build-push-action dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/docker_auto_build.yml | 2 +- .github/workflows/internal_testing.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/docker_auto_build.yml b/.github/workflows/docker_auto_build.yml index 3c80ca60..21ccfcf0 100644 --- a/.github/workflows/docker_auto_build.yml +++ b/.github/workflows/docker_auto_build.yml @@ -26,7 +26,7 @@ jobs: password: ${{ secrets.DPLC_PASSWORD }} - name: build and push - uses: docker/build-push-action@v2 + uses: docker/build-push-action@v5 with: context: . file: ./container/step2_build_vina-gpu.dockerfile diff --git a/.github/workflows/internal_testing.yml b/.github/workflows/internal_testing.yml index 2ccc52b9..6fe9762c 100644 --- a/.github/workflows/internal_testing.yml +++ b/.github/workflows/internal_testing.yml @@ -21,7 +21,7 @@ jobs: password: ${{ secrets.DPLC_PASSWORD }} - name: build and push - uses: docker/build-push-action@v2 + uses: docker/build-push-action@v5 with: context: . file: ./container/internal_testing.dockerfile From 8d0601965165cafe899db905eae6c90c09d1d4cb Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Thu, 22 Feb 2024 06:19:51 +0000 Subject: [PATCH 28/47] Bump docker/login-action from 1 to 3 Bumps [docker/login-action](https://github.com/docker/login-action) from 1 to 3. - [Release notes](https://github.com/docker/login-action/releases) - [Commits](https://github.com/docker/login-action/compare/v1...v3) --- updated-dependencies: - dependency-name: docker/login-action dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/docker_auto_build.yml | 2 +- .github/workflows/internal_testing.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/docker_auto_build.yml b/.github/workflows/docker_auto_build.yml index 21ccfcf0..619fc68a 100644 --- a/.github/workflows/docker_auto_build.yml +++ b/.github/workflows/docker_auto_build.yml @@ -19,7 +19,7 @@ jobs: uses: actions/checkout@v2 - name: login - uses: docker/login-action@v1 + uses: docker/login-action@v3 with: registry: ${{ secrets.DPLC_REGISTRY }} username: ${{ secrets.DPLC_USERNAME }} diff --git a/.github/workflows/internal_testing.yml b/.github/workflows/internal_testing.yml index 6fe9762c..8b83c448 100644 --- a/.github/workflows/internal_testing.yml +++ b/.github/workflows/internal_testing.yml @@ -14,7 +14,7 @@ jobs: uses: actions/checkout@v2 - name: login - uses: docker/login-action@v1 + uses: docker/login-action@v3 with: registry: ${{ secrets.DPLC_REGISTRY }} username: ${{ secrets.DPLC_USERNAME }} From 0c67c003ea3b5abf2972d219ad9b89866658739f Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Thu, 22 Feb 2024 06:19:47 +0000 Subject: [PATCH 29/47] Bump actions/checkout from 2 to 4 Bumps [actions/checkout](https://github.com/actions/checkout) from 2 to 4. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](https://github.com/actions/checkout/compare/v2...v4) --- updated-dependencies: - dependency-name: actions/checkout dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/ci_test_unidock.yml | 2 +- .github/workflows/docker_auto_build.yml | 2 +- .github/workflows/internal_testing.yml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/ci_test_unidock.yml b/.github/workflows/ci_test_unidock.yml index baa3c39f..38dab8c9 100644 --- a/.github/workflows/ci_test_unidock.yml +++ b/.github/workflows/ci_test_unidock.yml @@ -15,7 +15,7 @@ jobs: options: --gpus all steps: - name: checkout repo - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: install basic packages run: | diff --git a/.github/workflows/docker_auto_build.yml b/.github/workflows/docker_auto_build.yml index 619fc68a..f3448c94 100644 --- a/.github/workflows/docker_auto_build.yml +++ b/.github/workflows/docker_auto_build.yml @@ -16,7 +16,7 @@ jobs: run: echo ::set-output name=VERSION::${GITHUB_REF/refs\/tags\//} - name: checkout repo - uses: actions/checkout@v2 + uses: actions/checkout@v4 - name: login uses: docker/login-action@v3 diff --git a/.github/workflows/internal_testing.yml b/.github/workflows/internal_testing.yml index 8b83c448..d4f63719 100644 --- a/.github/workflows/internal_testing.yml +++ b/.github/workflows/internal_testing.yml @@ -11,7 +11,7 @@ jobs: steps: - name: checkout repo - uses: actions/checkout@v2 + uses: actions/checkout@v4 - name: login uses: docker/login-action@v3 From 25ba330e00d0bd0c596708c61dca07ca5cf08ba9 Mon Sep 17 00:00:00 2001 From: Yuan Yannan Date: Thu, 22 Feb 2024 16:00:35 +0800 Subject: [PATCH 30/47] build:unidock_tools image base on unidock image --- .github/workflows/ci_docker.yml | 12 +++------- unidock_tools/containers/Dockerfile | 29 ++++++++++++++++++------ unidock_tools/containers/Dockerfile_base | 25 -------------------- 3 files changed, 25 insertions(+), 41 deletions(-) delete mode 100644 unidock_tools/containers/Dockerfile_base diff --git a/.github/workflows/ci_docker.yml b/.github/workflows/ci_docker.yml index 8a044cc8..2d084d01 100644 --- a/.github/workflows/ci_docker.yml +++ b/.github/workflows/ci_docker.yml @@ -8,9 +8,6 @@ jobs: build_unidock_docker_image: if: github.repository_owner == 'dptech-corp' runs-on: ubuntu-latest - strategy: - matrix: - cuda-version: ["12.0.0"] steps: - name: Set up QEMU @@ -33,18 +30,16 @@ jobs: - name: build and push container uses: docker/build-push-action@v5 with: - platforms: linux/amd64,linux/arm64 + platforms: linux/amd64 tags: dptechnology/unidock:${{ steps.short-sha.outputs.sha }},dptechnology/unidock:latest - file: containers/Dockerfile.cuda${{ matrix.cuda-version }} + file: containers/Dockerfile context: "{{defaultContext}}:unidock" push: true build_unidock_tools_docker_image: if: github.repository_owner == 'dptech-corp' + needs: build_unidock_docker_image runs-on: ubuntu-latest - strategy: - matrix: - cuda-version: ["12.0.0"] steps: - name: Set up QEMU @@ -68,7 +63,6 @@ jobs: uses: docker/build-push-action@v5 with: platforms: linux/amd64 - build-args: BASE_IMAGE=xmyyn/unidock_tools_base:0.0.1_cuda${{ matrix.cuda-version }} tags: dptechnology/unidock_tools:${{ steps.short-sha.outputs.sha }},dptechnology/unidock_tools:latest file: unidock_tools/containers/Dockerfile push: true \ No newline at end of file diff --git a/unidock_tools/containers/Dockerfile b/unidock_tools/containers/Dockerfile index 9603b05a..8b7503a9 100644 --- a/unidock_tools/containers/Dockerfile +++ b/unidock_tools/containers/Dockerfile @@ -1,14 +1,29 @@ -ARG BASE_IMAGE +ARG BASE_IMAGE=dptechnology/unidock:latest FROM ${BASE_IMAGE} -COPY ./unidock /opt/unidock +SHELL ["/bin/bash", "-c"] -RUN cd /opt/unidock && \ - cmake -B build && \ - cmake --build build -j`nprocs` && \ - cmake --install build && \ - rm -r /opt/unidock +ENV DEBIAN_FRONTEND noninteractive + +RUN apt-get clean && apt-get update \ + && apt-get install -y build-essential zip unzip vim git wget + +RUN wget -O conda.sh \ + https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh \ + && bash conda.sh -b -p /opt/conda \ + && rm conda.sh +ENV PATH /opt/conda/bin:$PATH + +RUN wget -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/download/v1.1.0/CDPKit-1.1.0-Linux-x86_64.sh && \ + echo y | bash CDPKit.sh --cpack_skip_license --include-subdir && \ + rm CDPKit.sh + +WORKDIR /opt +RUN mamba install -y ipython requests rdkit openbabel networkx numpy pandas -c conda-forge +RUN mamba create -y -n mgltools mgltools autogrid -c bioconda +ENV PATH $PATH:/opt/conda/envs/mgltools/bin +RUN pip install tqdm COPY ./unidock_tools /opt/unidock_tools RUN cd /opt/unidock_tools && \ diff --git a/unidock_tools/containers/Dockerfile_base b/unidock_tools/containers/Dockerfile_base deleted file mode 100644 index 98f90ffd..00000000 --- a/unidock_tools/containers/Dockerfile_base +++ /dev/null @@ -1,25 +0,0 @@ -ARG CUDA_VERSION=12.0.0 -FROM nvidia/cuda:${CUDA_VERSION}-devel-ubuntu22.04 - -SHELL ["/bin/bash", "-c"] - -ENV DEBIAN_FRONTEND noninteractive - -RUN apt-get clean && apt-get update \ - && apt-get install -y build-essential zip unzip vim git wget - -RUN wget -O conda.sh \ - https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh \ - && bash conda.sh -b -p /opt/conda \ - && rm conda.sh -ENV PATH /opt/conda/bin:$PATH - -RUN wget -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/download/v1.1.0/CDPKit-1.1.0-Linux-x86_64.sh && \ - echo y | bash CDPKit.sh --cpack_skip_license --include-subdir && \ - rm CDPKit.sh - -WORKDIR /opt -RUN mamba install -y ipython rdkit openbabel networkx numpy pandas -c conda-forge -RUN mamba create -y -n mgltools mgltools autogrid -c bioconda -ENV PATH $PATH:/opt/conda/envs/mgltools/bin -RUN pip install tqdm From 56a1e9d2b77043ee5614d6656c029ad1a9b4d101 Mon Sep 17 00:00:00 2001 From: caic99 Date: Thu, 22 Feb 2024 16:05:15 +0800 Subject: [PATCH 31/47] flatten folder structure --- .github/workflows/ci_docker.yml | 4 ++-- unidock/{containers => }/Dockerfile | 2 +- unidock_tools/{containers => }/Dockerfile | 0 unidock_tools/pyproject.toml | 3 --- 4 files changed, 3 insertions(+), 6 deletions(-) rename unidock/{containers => }/Dockerfile (89%) rename unidock_tools/{containers => }/Dockerfile (100%) diff --git a/.github/workflows/ci_docker.yml b/.github/workflows/ci_docker.yml index 2d084d01..5ce81528 100644 --- a/.github/workflows/ci_docker.yml +++ b/.github/workflows/ci_docker.yml @@ -32,7 +32,7 @@ jobs: with: platforms: linux/amd64 tags: dptechnology/unidock:${{ steps.short-sha.outputs.sha }},dptechnology/unidock:latest - file: containers/Dockerfile + file: Dockerfile context: "{{defaultContext}}:unidock" push: true @@ -64,5 +64,5 @@ jobs: with: platforms: linux/amd64 tags: dptechnology/unidock_tools:${{ steps.short-sha.outputs.sha }},dptechnology/unidock_tools:latest - file: unidock_tools/containers/Dockerfile + file: unidock_tools/Dockerfile push: true \ No newline at end of file diff --git a/unidock/containers/Dockerfile b/unidock/Dockerfile similarity index 89% rename from unidock/containers/Dockerfile rename to unidock/Dockerfile index 779a1b16..38787ca0 100644 --- a/unidock/containers/Dockerfile +++ b/unidock/Dockerfile @@ -17,4 +17,4 @@ RUN cd /opt/unidock && \ # Build this Docker image: # cd Uni-Dock-Dev/unidock && \ -# docker build . -f containers/Dockerfile -t unidock --build-arg CUDA_VERSION=12.2.0 +# docker build . -f Dockerfile -t unidock --build-arg CUDA_VERSION=12.2.0 diff --git a/unidock_tools/containers/Dockerfile b/unidock_tools/Dockerfile similarity index 100% rename from unidock_tools/containers/Dockerfile rename to unidock_tools/Dockerfile diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml index 34230d00..7de19dc1 100644 --- a/unidock_tools/pyproject.toml +++ b/unidock_tools/pyproject.toml @@ -25,9 +25,6 @@ classifiers = [ # "networkx", #] -[tool.setuptools.packages.find] -exclude = ["containers"] - [tool.setuptools.package-data] "*" = ["*.dat"] From 38eae2aafbf2bcc153ebd50b9d68f67fe5964272 Mon Sep 17 00:00:00 2001 From: ysy Date: Sat, 24 Feb 2024 15:01:44 +0800 Subject: [PATCH 32/47] Update CUDA device synchronization and CUDA architectures --- unidock/CMakeLists.txt | 4 ++-- unidock/src/cuda/monte_carlo.cu | 5 ++++- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/unidock/CMakeLists.txt b/unidock/CMakeLists.txt index 718322b0..e7ac7bd6 100644 --- a/unidock/CMakeLists.txt +++ b/unidock/CMakeLists.txt @@ -21,8 +21,8 @@ if(NOT DEFINED CMAKE_CUDA_ARCHITECTURES) 70 # V100 # 75 # RTX 20, T4 80 # A100, A800 - 86 # RTX 30 - 89 # RTX 40, L40 + # 86 # RTX 30 + # 89 # RTX 40, L40 90 # H100 ) endif() diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 61c6926f..4b484174 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -2847,7 +2847,7 @@ __host__ void monte_carlo_template::do_docking_base(std::vector & epsilon_fl_float, hunt_cap_gpu, authentic_v_gpu, results_gpu, results_aux, change_aux, pot_aux, h_cuda_global, m_cuda_global, global_steps, num_of_ligands, threads_per_ligand, multi_bias); - + checkCUDA(cudaDeviceSynchronize()); // Device to Host memcpy of precalculated_byatom, copy back data to p_gpu p_m_data_cuda_t_ *p_data; checkCUDA(cudaMallocHost(&p_data, sizeof(p_m_data_cuda_t_) * Config::MAX_P_DATA_M_DATA_SIZE_)); @@ -2857,9 +2857,12 @@ __host__ void monte_carlo_template::do_docking_base(std::vector & for (int l = 0; l < num_of_ligands; ++l) { // copy data to m_data on CPU, then to p_gpu[l] int pnum = p_gpu[l].m_data.m_data.size(); + std::cout<<"before cudaMemcpy "<) * pnum, cudaMemcpyDeviceToHost)); + std::cout<<"after cudaMemcpy "< Date: Sat, 24 Feb 2024 15:04:59 +0800 Subject: [PATCH 33/47] Remove cudaMalloc output --- unidock/src/cuda/monte_carlo.cu | 3 --- 1 file changed, 3 deletions(-) diff --git a/unidock/src/cuda/monte_carlo.cu b/unidock/src/cuda/monte_carlo.cu index 4b484174..4a2a0ab5 100644 --- a/unidock/src/cuda/monte_carlo.cu +++ b/unidock/src/cuda/monte_carlo.cu @@ -2857,12 +2857,9 @@ __host__ void monte_carlo_template::do_docking_base(std::vector & for (int l = 0; l < num_of_ligands; ++l) { // copy data to m_data on CPU, then to p_gpu[l] int pnum = p_gpu[l].m_data.m_data.size(); - std::cout<<"before cudaMemcpy "<) * pnum, cudaMemcpyDeviceToHost)); - std::cout<<"after cudaMemcpy "< Date: Sat, 24 Feb 2024 15:14:18 +0800 Subject: [PATCH 34/47] Delete test data files --- unidock/example/screening_test/2.txt | 14798 ---------------- .../example/screening_test/def_ligands1.txt | 1 - .../example/screening_test/def_ligands2.txt | 1 - 3 files changed, 14800 deletions(-) delete mode 100644 unidock/example/screening_test/2.txt delete mode 100644 unidock/example/screening_test/def_ligands1.txt delete mode 100644 unidock/example/screening_test/def_ligands2.txt diff --git a/unidock/example/screening_test/2.txt b/unidock/example/screening_test/2.txt deleted file mode 100644 index 4d88e3b8..00000000 --- a/unidock/example/screening_test/2.txt +++ /dev/null @@ -1,14798 +0,0 @@ -Uni-Dock v0.1.0 -Total ligands: 5798 -Available Memory = 7114MiB Total Memory = 8187MiB -all_ligands.size():5798 -max_num_atoms47 -max_num_torsions:16 -max_num_rigids:7 -max_num_lig_pairs:801 -Small Group: -Max num_atoms: 34 -Max num_torsions: 6 -Max num_rigids: 4 -Max num_lig_pairs: 226 -Group size: 1449 -Medium Group: -Max num_atoms: 35 -Max num_torsions: 8 -Max num_rigids: 5 -Max num_lig_pairs: 309 -Group size: 1449 -Large Group: -Max num_atoms: 39 -Max num_torsions: 10 -Max num_rigids: 6 -Max num_lig_pairs: 386 -Group size: 1449 -Extra Large Group: -Max num_atoms: 47 -Max num_torsions: 16 -Max num_rigids: 7 -Max num_lig_pairs: 801 -Group size: 1451 -Small -Max num_atoms: 34 -Max num_torsions: 6 -Max num_rigids: 4 -Max num_lig_pairs: 226 -Group size: 1449 -Small Batch 1 size: 575 -Allocating CPU memory -Allocating GPU memory -m_cuda_size=7244 -ig_cuda_size=69634456 -p_cuda_size_cpu=1111412416 -p_cuda_size_gpu=24 -random states size=4710400 -m_cuda_size=7244p_cuda_gpu=0x705600200 -num_of_ligands:0 -prepare ligand data -m_ligand.end=14, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=0 -Preaparing p related data -num_of_ligands:1 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=0 -Preaparing p related data -num_of_ligands:2 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:3 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:4 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:5 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:6 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:7 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:8 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:9 -prepare ligand data -m_ligand.end=14, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:10 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:11 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:12 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:13 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:14 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:15 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:16 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:17 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:18 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:19 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:20 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:21 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:22 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:23 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:24 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:25 -prepare ligand data -m_ligand.end=14, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:26 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:27 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:28 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:29 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:30 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:31 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:32 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:33 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:34 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:35 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:36 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:37 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:38 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:39 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:40 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:41 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:42 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:43 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:44 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:45 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:46 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:47 -prepare ligand data -m_ligand.end=15, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:48 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:49 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:50 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:51 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:52 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:53 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:54 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:55 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:56 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:57 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:58 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:59 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:60 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:61 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:62 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:63 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:64 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:65 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:66 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:67 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:68 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:69 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:70 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:71 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:72 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:73 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:74 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:75 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:76 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:77 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:78 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:79 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:80 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:81 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:82 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:83 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:84 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:85 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:86 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:87 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:88 -prepare ligand data -m_ligand.end=15, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:89 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:90 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:91 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:92 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:93 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:94 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:95 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:96 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:97 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:98 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:99 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:100 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:101 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:102 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:103 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:104 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:105 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:106 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:107 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:108 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:109 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:110 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:111 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:112 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:113 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:114 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:115 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:116 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:117 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:118 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:119 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:120 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:121 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:122 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:123 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:124 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:125 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:126 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:127 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:128 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:129 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:130 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:131 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:132 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:133 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:134 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:135 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:136 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:137 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:138 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:139 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:140 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:141 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:142 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:143 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:144 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:145 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:146 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:147 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:148 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:149 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:150 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:151 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:152 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:153 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:154 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:155 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:156 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:157 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:158 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:159 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:160 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=1 -Preaparing p related data -num_of_ligands:161 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:162 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:163 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:164 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:165 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:166 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:167 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:168 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:169 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:170 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:171 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:172 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:173 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:174 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:175 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:176 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:177 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:178 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:179 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:180 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:181 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:182 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:183 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:184 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:185 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:186 -prepare ligand data -m_ligand.end=15, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:187 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:188 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:189 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:190 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:191 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:192 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:193 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:194 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:195 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:196 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:197 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:198 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:199 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:200 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:201 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:202 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:203 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:204 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:205 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:206 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:207 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:208 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:209 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:210 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:211 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:212 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:213 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:214 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:215 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:216 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:217 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:218 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:219 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:220 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:221 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:222 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:223 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:224 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:225 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:226 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:227 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:228 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:229 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:230 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:231 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:232 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:233 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:234 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:235 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:236 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:237 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:238 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:239 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:240 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:241 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:242 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:243 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:244 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:245 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:246 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:247 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:248 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:249 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:250 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:251 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:252 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:253 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:254 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:255 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:256 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:257 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:258 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:259 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:260 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:261 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:262 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:263 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:264 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:265 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:266 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:267 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:268 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:269 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:270 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:271 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:272 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:273 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:274 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:275 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:276 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:277 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:278 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:279 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:280 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:281 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:282 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:283 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:284 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:285 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:286 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:287 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:288 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:289 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:290 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:291 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:292 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:293 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:294 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:295 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:296 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:297 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:298 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:299 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:300 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:301 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:302 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:303 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:304 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:305 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:306 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:307 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:308 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:309 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:310 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:311 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:312 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:313 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:314 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:315 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:316 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:317 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:318 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:319 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:320 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:321 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:322 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:323 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:324 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:325 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:326 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:327 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:328 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:329 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:330 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:331 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:332 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:333 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:334 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:335 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:336 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:337 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:338 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:339 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:340 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:341 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:342 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:343 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:344 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:345 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:346 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:347 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:348 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:349 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:350 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:351 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:352 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:353 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:354 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:355 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:356 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:357 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:358 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:359 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:360 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:361 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:362 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:363 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:364 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:365 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:366 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:367 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:368 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:369 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:370 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:371 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:372 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:373 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:374 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:375 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:376 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:377 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:378 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:379 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:380 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:381 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:382 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:383 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:384 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:385 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:386 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:387 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:388 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:389 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:390 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:391 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:392 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:393 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:394 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:395 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:396 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:397 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:398 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:399 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:400 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:401 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:402 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:403 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:404 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:405 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:406 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:407 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:408 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:409 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:410 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:411 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:412 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:413 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:414 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:415 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:416 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:417 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:418 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:419 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:420 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:421 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:422 -prepare ligand data -m_ligand.end=15, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:423 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:424 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:425 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:426 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:427 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:428 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:429 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:430 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:431 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:432 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:433 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:434 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:435 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:436 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:437 -prepare ligand data -m_ligand.end=15, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:438 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:439 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:440 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:441 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:442 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:443 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:444 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:445 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:446 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:447 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:448 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:449 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:450 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:451 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:452 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:453 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:454 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:455 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:456 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:457 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:458 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:459 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:460 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:461 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:462 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:463 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:464 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:465 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:466 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:467 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:468 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:469 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:470 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:471 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:472 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:473 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:474 -prepare ligand data -m_ligand.end=16, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:475 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:476 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:477 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:478 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:479 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:480 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:481 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:482 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:483 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:484 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:485 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:486 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:487 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:488 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:489 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:490 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:491 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:492 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:493 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:494 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:495 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:496 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:497 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:498 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:499 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:500 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:501 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:502 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:503 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:504 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:505 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:506 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:507 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:508 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:509 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:510 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:511 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:512 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:513 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:514 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:515 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:516 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:517 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:518 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:519 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:520 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:521 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:522 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:523 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:524 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:525 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:526 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:527 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:528 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:529 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:530 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:531 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:532 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:533 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:534 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:535 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:536 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:537 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:538 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:539 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:540 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:541 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:542 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:543 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:544 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:545 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:546 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:547 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:548 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:549 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:550 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:551 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:552 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:553 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:554 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:555 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:556 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:557 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:558 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:559 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:560 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:561 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:562 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:563 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:564 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:565 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:566 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:567 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:568 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:569 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:570 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:571 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:572 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:573 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:574 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -Preparing ig related data -ig_cuda_ptr->atu=2 -ig.size()=32, GRIDS_SIZE=34, should be 33 -memcpy ig_cuda, ig_cuda_size=69634456 -hunt_test[1]=10.000000, hunt_cap_float[1]=10.000000 -launch kernel, global_steps=20, thread=73600, num_of_ligands=575 -Time spend on GPU is 10834.110352 ms -cuda to vina -result size=73600 -WARNING: in add_to_output_container, adding the 3th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 3th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 4th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 7th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=14, out[0].coords.size()=15 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=24, out[0].coords.size()=23 -WARNING: in add_to_output_container, adding the 4th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 6th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -output poses size = 9 -output poses energy from gpu =-5.977698 -5.735526 -5.723881 -5.722973 -5.580359 -5.551315 -5.509489 -5.489018 -5.383540 -output poses size = 9 -output poses energy from gpu =-7.641061 -7.541809 -7.423229 -7.312848 -7.149028 -7.114583 -7.009377 -6.992276 -6.938010 -output poses size = 9 -output poses energy from gpu =-6.877340 -6.445056 -6.397082 -6.240072 -6.189326 -6.053237 -6.026553 -5.989434 -5.953408 -output poses size = 9 -output poses energy from gpu =-6.523006 -6.119003 -6.117085 -6.079452 -6.032655 -5.984818 -5.730143 -5.690908 -5.631643 -output poses size = 9 -output poses energy from gpu =-6.574728 -6.477204 -6.460010 -6.425489 -6.421585 -6.417429 -6.408943 -6.359864 -6.320626 -output poses size = 9 -output poses energy from gpu =-7.005975 -6.981749 -6.779616 -6.525896 -6.514772 -6.487276 -6.463029 -6.340115 -6.289232 -output poses size = 9 -output poses energy from gpu =-7.757899 -7.017692 -6.990833 -6.982858 -6.915069 -6.769510 -6.713512 -6.551752 -6.458979 -output poses size = 9 -output poses energy from gpu =-7.231123 -7.027739 -6.833013 -6.826970 -6.788132 -6.787958 -6.744109 -6.692427 -6.683040 -output poses size = 9 -output poses energy from gpu =-7.166506 -7.019322 -6.769634 -6.757530 -6.738878 -6.700388 -6.617244 -6.525361 -6.450780 -output poses size = 9 -output poses energy from gpu =-5.622702 -5.620646 -5.506452 -5.487620 -5.457942 -5.407294 -5.396382 -5.276013 -5.193654 -output poses size = 9 -output poses energy from gpu =-7.250412 -6.845702 -6.788445 -6.665194 -6.628412 -6.476567 -6.438908 -6.399959 -6.373510 -output poses size = 9 -output poses energy from gpu =-7.050144 -6.961817 -6.894189 -6.825013 -6.347844 -6.236400 -6.199029 -5.985184 -5.864457 -output poses size = 9 -output poses energy from gpu =-8.109007 -7.293388 -7.179115 -7.121728 -7.033932 -6.748276 -6.670915 -6.645390 -6.578160 -output poses size = 9 -output poses energy from gpu =-6.378972 -5.789777 -5.737862 -5.694428 -5.626826 -5.612990 -5.600615 -5.531624 -5.531465 -output poses size = 9 -output poses energy from gpu =-6.970160 -6.958944 -6.905572 -6.653250 -6.497201 -6.459534 -6.292611 -6.285602 -6.266514 -output poses size = 9 -output poses energy from gpu =-6.385889 -6.383258 -6.254747 -5.734961 -5.495263 -5.427277 -5.339933 -5.322062 -5.308961 -output poses size = 9 -output poses energy from gpu =-7.988429 -7.961301 -7.668397 -7.654989 -7.388126 -7.018392 -6.976701 -6.954771 -6.924332 -output poses size = 9 -output poses energy from gpu =-6.728566 -6.557067 -6.480212 -6.453463 -6.412578 -6.382254 -6.339295 -6.252052 -6.231260 -output poses size = 9 -output poses energy from gpu =-5.594931 -5.194689 -4.867013 -4.654827 -4.557519 -4.549535 -4.509645 -4.508118 -4.495436 -output poses size = 9 -output poses energy from gpu =-5.349256 -5.346851 -5.339987 -5.299084 -5.278431 -5.169105 -5.131472 -5.049360 -5.000728 -output poses size = 9 -output poses energy from gpu =-6.567059 -6.365208 -6.184772 -6.146897 -6.098594 -6.079063 -5.997773 -5.986905 -5.970345 -output poses size = 9 -output poses energy from gpu =-6.679875 -6.463060 -6.404536 -6.376149 -6.337918 -6.329690 -6.244401 -6.238212 -6.027207 -output poses size = 9 -output poses energy from gpu =-7.008132 -6.998892 -6.895563 -6.731125 -6.545082 -6.536840 -6.535776 -6.534181 -6.508254 -output poses size = 9 -output poses energy from gpu =-6.289264 -6.152958 -6.086469 -6.063287 -6.061975 -6.037843 -5.996106 -5.940726 -5.927396 -output poses size = 9 -output poses energy from gpu =-6.998152 -6.868669 -6.843601 -6.633415 -6.613883 -6.426131 -6.414017 -6.382152 -6.314509 -output poses size = 9 -output poses energy from gpu =-5.880438 -5.783432 -5.729019 -5.533466 -5.335089 -5.283031 -5.243262 -5.240321 -5.113680 -output poses size = 9 -output poses energy from gpu =-7.756027 -7.646420 -7.021106 -6.962780 -6.904592 -6.376929 -6.373697 -6.360778 -6.258060 -output poses size = 9 -output poses energy from gpu =-6.620472 -6.504100 -6.348797 -6.277085 -6.146272 -6.075573 -6.066043 -6.056433 -6.011996 -output poses size = 9 -output poses energy from gpu =-6.360067 -5.830160 -5.817776 -5.701209 -5.697514 -5.635533 -5.559611 -5.530322 -5.460863 -output poses size = 9 -output poses energy from gpu =-7.429338 -6.837660 -6.758435 -6.475028 -6.328083 -6.211240 -6.186087 -6.177774 -6.120091 -output poses size = 9 -output poses energy from gpu =-7.367108 -6.562781 -6.432215 -6.372591 -6.276438 -6.227209 -6.200632 -6.156549 -6.118432 -output poses size = 9 -output poses energy from gpu =-6.890475 -6.493534 -6.221707 -6.200926 -6.117796 -5.981026 -5.902632 -5.799577 -5.756571 -output poses size = 9 -output poses energy from gpu =-6.459668 -6.402661 -6.288072 -6.230428 -6.180913 -6.154121 -6.085812 -6.004217 -5.928109 -output poses size = 9 -output poses energy from gpu =-7.186391 -6.999621 -6.500014 -6.379209 -6.342927 -6.340996 -6.332043 -6.304321 -6.266214 -output poses size = 9 -output poses energy from gpu =-6.969227 -6.742245 -6.640697 -6.514199 -6.495018 -6.453791 -6.424710 -6.418169 -6.347075 -output poses size = 9 -output poses energy from gpu =-6.397002 -6.382763 -5.938296 -5.914221 -5.845158 -5.782965 -5.689659 -5.639945 -5.633098 -output poses size = 9 -output poses energy from gpu =-6.992032 -6.761723 -6.760872 -6.718508 -6.696465 -6.519986 -6.390988 -6.345368 -6.343616 -output poses size = 9 -output poses energy from gpu =-7.828638 -6.960052 -6.880317 -6.741435 -6.716308 -6.614177 -6.611768 -6.604271 -6.558196 -output poses size = 9 -output poses energy from gpu =-7.572197 -7.400508 -6.937358 -6.927701 -6.829569 -6.682371 -6.554561 -6.552042 -6.526445 -output poses size = 9 -output poses energy from gpu =-6.852211 -6.787958 -6.175290 -6.125774 -6.010744 -6.006408 -5.996698 -5.946836 -5.910059 -output poses size = 9 -output poses energy from gpu =-7.622636 -7.066541 -7.036383 -6.989852 -6.946250 -6.628623 -6.615752 -6.483949 -6.473805 -output poses size = 9 -output poses energy from gpu =-6.309846 -6.236535 -6.202103 -6.158481 -6.156252 -6.123024 -6.103929 -6.062800 -6.052940 -output poses size = 9 -output poses energy from gpu =-6.714877 -6.193932 -6.170874 -6.012600 -5.889065 -5.654565 -5.653934 -5.648879 -5.627255 -output poses size = 9 -output poses energy from gpu =-6.815722 -6.611499 -6.483355 -6.035987 -5.862414 -5.845408 -5.781796 -5.726965 -5.695071 -output poses size = 9 -output poses energy from gpu =-6.579131 -6.497296 -6.440511 -6.434034 -6.401318 -6.398870 -6.290980 -6.199177 -6.173319 -output poses size = 9 -output poses energy from gpu =-9.287922 -9.068450 -8.877975 -8.187412 -8.117589 -7.963646 -7.699449 -7.614420 -7.549562 -output poses size = 9 -output poses energy from gpu =-6.626004 -6.502950 -6.338192 -6.286068 -6.218719 -6.194902 -6.120898 -6.102865 -6.057390 -output poses size = 9 -output poses energy from gpu =-6.124536 -6.110428 -5.953695 -5.942148 -5.939668 -5.890914 -5.763872 -5.673970 -5.650991 -output poses size = 9 -output poses energy from gpu =-6.361703 -6.012073 -6.002668 -5.948300 -5.891831 -5.846197 -5.830539 -5.735165 -5.719976 -output poses size = 9 -output poses energy from gpu =-6.920561 -6.599950 -6.456231 -6.351130 -6.349263 -6.166296 -5.984066 -5.824514 -5.816774 -output poses size = 9 -output poses energy from gpu =-6.923528 -6.696950 -6.692192 -6.680315 -6.613761 -6.597232 -6.587059 -6.523636 -6.495523 -output poses size = 9 -output poses energy from gpu =-7.558680 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from gpu =-6.892715 -6.606226 -6.442716 -6.339061 -6.335545 -6.198199 -6.096159 -6.094213 -6.021401 -output poses size = 9 -output poses energy from gpu =-6.814204 -6.617574 -6.494874 -6.474482 -6.240577 -6.120549 -6.112835 -6.112150 -5.990118 -output poses size = 9 -output poses energy from gpu =-6.890244 -6.740384 -6.731872 -6.662742 -6.617584 -6.606876 -6.528651 -6.498992 -6.448552 -output poses size = 9 -output poses energy from gpu =-7.662468 -7.358559 -7.086306 -7.081378 -6.970334 -6.740982 -6.627148 -6.574688 -6.197202 -output poses size = 9 -output poses energy from gpu =-7.342484 -7.060115 -7.023741 -6.995796 -6.967536 -6.913229 -6.828088 -6.777682 -6.665030 -output poses size = 9 -output poses energy from gpu =-7.875297 -7.473512 -7.385840 -7.159777 -7.147542 -7.015795 -6.855181 -6.841708 -6.826921 -output poses size = 9 -output poses energy from gpu =-6.112593 -5.927826 -5.751068 -5.705587 -5.697433 -5.687354 -5.630113 -5.547471 -5.517993 -output poses size = 9 -output poses 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-6.831411 -6.828415 -6.802284 -6.536562 -6.471682 -6.255553 -6.233877 -6.225600 -output poses size = 9 -output poses energy from gpu =-7.495052 -7.164254 -6.924027 -6.912571 -6.866723 -6.864121 -6.860615 -6.846590 -6.731861 -output poses size = 9 -output poses energy from gpu =-7.452951 -7.380766 -6.935382 -6.894884 -6.759380 -6.720009 -6.711342 -6.678933 -6.652551 -output poses size = 9 -output poses energy from gpu =-8.893922 -8.717522 -8.561504 -8.407084 -8.403383 -8.352268 -8.343077 -8.217445 -8.212246 -output poses size = 9 -output poses energy from gpu =-6.882415 -6.243719 -6.238210 -6.161708 -5.989623 -5.984192 -5.882430 -5.800198 -5.795283 -output poses size = 9 -output poses energy from gpu =-7.965853 -7.810187 -7.372616 -7.031857 -6.953169 -6.748391 -6.688187 -6.669742 -6.647007 -output poses size = 9 -output poses energy from gpu =-8.192609 -8.130145 -8.113415 -7.934083 -7.910800 -7.873345 -7.707702 -7.677476 -7.611051 -output poses size = 9 -output poses energy from gpu =-8.640158 -7.859905 -7.750131 -7.564259 -7.477458 -7.220354 -7.216836 -7.200391 -7.171613 -output poses size = 9 -output poses energy from gpu =-9.182846 -8.468330 -8.284937 -8.052414 -8.018259 -7.775051 -7.587377 -7.548590 -7.519238 -output poses size = 9 -output poses energy from gpu =-8.169695 -8.092822 -8.036520 -7.952427 -7.817301 -7.813313 -7.490979 -7.346517 -7.320593 -output poses size = 9 -output poses energy from gpu =-8.286556 -7.346588 -7.308795 -7.140106 -7.111406 -7.065493 -6.906596 -6.812942 -6.726842 -output poses size = 9 -output poses energy from gpu =-8.842852 -8.646688 -8.312170 -8.177574 -7.749002 -7.579010 -7.537337 -7.082589 -7.027530 -output poses size = 9 -output poses energy from gpu =-7.747903 -7.556049 -7.545173 -7.475301 -7.454179 -7.446498 -7.436842 -7.435752 -7.387006 -output poses size = 9 -output poses energy from gpu =-5.934616 -5.815840 -5.763279 -5.679410 -5.504106 -5.461060 -5.452331 -5.264419 -5.169669 -output poses size = 9 -output poses energy from gpu =-8.448153 -8.071660 -7.348065 -7.339984 -7.188427 -7.072450 -7.054199 -7.004955 -6.877199 -output poses size = 9 -output poses energy from gpu =-7.665100 -7.653168 -7.636797 -7.589152 -7.399148 -7.355923 -7.233314 -7.205550 -7.142409 -output poses size = 9 -output poses energy from gpu =-8.721522 -8.620584 -8.600331 -8.335824 -8.269241 -8.043300 -8.037188 -7.941404 -7.798644 -output poses size = 9 -output poses energy from gpu =-8.211622 -8.047044 -7.849397 -7.785491 -7.622810 -7.559786 -7.548225 -7.547602 -7.544610 -output poses size = 9 -output poses energy from gpu =-8.321897 -8.030395 -7.764850 -7.734354 -7.727548 -7.518536 -7.448463 -7.433413 -7.340992 -output poses size = 9 -output poses energy from gpu =-8.720528 -8.452445 -8.451981 -8.400002 -7.707277 -7.603548 -7.592885 -7.515496 -7.445724 -output poses size = 9 -output poses energy from gpu =-7.784614 -7.664560 -7.456795 -7.369091 -7.318006 -7.267164 -7.238665 -7.217714 -6.981071 -output poses size = 9 -output poses energy from gpu =-7.341969 -7.252041 -7.207522 -7.155055 -7.128006 -7.045292 -7.000962 -7.000850 -6.913980 -output poses size = 9 -output poses energy from gpu =-7.613636 -7.351432 -7.350663 -7.305675 -7.237056 -7.139787 -7.122178 -7.018898 -6.985935 -output poses size = 9 -output poses energy from gpu =-7.997350 -7.904774 -7.801531 -7.531766 -7.016170 -6.844745 -6.764972 -6.663231 -6.645291 -output poses size = 9 -output poses energy from gpu =-7.904080 -7.522065 -7.494437 -7.340316 -7.267819 -7.130362 -7.050497 -6.991004 -6.966026 -output poses size = 9 -output poses energy from gpu =-7.270321 -7.099542 -6.981880 -6.823409 -6.797996 -6.656592 -6.648142 -6.617803 -6.433992 -output poses size = 9 -output poses energy from gpu =-8.444818 -8.160231 -8.122041 -7.992676 -7.931864 -7.888079 -7.788320 -7.745597 -7.719479 -output poses size = 9 -output poses energy from gpu =-7.931316 -7.698896 -7.665677 -7.548071 -7.168674 -6.925931 -6.855954 -6.825470 -6.822572 -output poses size = 9 -output poses energy from gpu =-6.940433 -6.836588 -6.630525 -6.565400 -6.465040 -6.383349 -6.379269 -6.358017 -6.302107 -output poses size = 9 -output poses energy from gpu =-6.741924 -6.686134 -6.581856 -6.332531 -6.311694 -6.254864 -6.227067 -6.197965 -6.156671 -output poses size = 9 -output poses energy from gpu =-7.658372 -7.313546 -7.275946 -7.162490 -7.082621 -6.896811 -6.896061 -6.814303 -6.716809 -output poses size = 9 -output poses energy from gpu =-8.625726 -8.375853 -8.279082 -8.030291 -7.875700 -7.874176 -7.759488 -7.738799 -7.726223 -output poses size = 9 -output poses energy from gpu =-7.629968 -6.956655 -6.878828 -6.789852 -6.783521 -6.750075 -6.729484 -6.529272 -6.464837 -output poses size = 9 -output poses energy from gpu =-9.972223 -9.655849 -9.437591 -9.363106 -9.353878 -8.792419 -8.370430 -8.287712 -8.175648 -output poses size = 9 -output poses energy from gpu =-9.076120 -8.995836 -8.906727 -8.888457 -8.754650 -8.691088 -8.600569 -8.585697 -8.573238 -output poses size = 9 -output poses energy from gpu =-9.032877 -9.032158 -8.644718 -8.641017 -8.419035 -8.371839 -8.206562 -8.198416 -8.182217 -output poses size = 9 -output poses energy from gpu =-9.330490 -8.564686 -8.236620 -8.229063 -8.223671 -8.184476 -8.164304 -8.145327 -8.118042 -output poses size = 9 -output poses energy from gpu =-7.575159 -7.246446 -7.013030 -6.653620 -6.588838 -6.509364 -6.289271 -6.230033 -6.164251 -output poses size = 9 -output poses energy from gpu =-9.342025 -8.862402 -8.724934 -8.651821 -8.610254 -8.595009 -8.580610 -8.430285 -8.333463 -exit monte_carlo -Kernel running time: 13 -Batch 1 running time: 19253ms -Small -Max num_atoms: 34 -Max num_torsions: 6 -Max num_rigids: 4 -Max num_lig_pairs: 226 -Group size: 1449 -Small Batch 2 size: 490 -Allocating CPU memory -Allocating GPU memory -m_cuda_size=7244 -ig_cuda_size=69634456 -p_cuda_size_cpu=1111412416 -p_cuda_size_gpu=24 -random states size=4014080 -m_cuda_size=7244p_cuda_gpu=0x705600200 -num_of_ligands:0 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:1 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:2 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:3 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:4 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:5 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:6 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:7 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:8 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:9 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:10 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:11 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:12 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:13 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:14 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:15 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:16 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:17 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:18 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:19 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:20 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:21 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:22 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:23 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:24 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:25 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:26 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:27 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:28 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:29 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:30 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:31 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:32 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:33 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:34 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:35 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:36 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:37 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:38 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:39 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:40 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:41 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:42 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:43 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:44 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:45 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:46 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:47 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:48 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:49 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:50 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:51 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:52 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:53 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:54 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:55 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:56 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:57 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:58 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:59 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:60 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:61 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:62 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:63 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:64 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:65 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:66 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:67 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:68 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:69 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:70 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:71 -prepare ligand data -m_ligand.end=30, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:72 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:73 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:74 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:75 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:76 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:77 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:78 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:79 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:80 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:81 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:82 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:83 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:84 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:85 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:86 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:87 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:88 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:89 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:90 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:91 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:92 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:93 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:94 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:95 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:96 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:97 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:98 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:99 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:100 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:101 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:102 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:103 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:104 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:105 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:106 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:107 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:108 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:109 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:110 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:111 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:112 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:113 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:114 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:115 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:116 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:117 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:118 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:119 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:120 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:121 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:122 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:123 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:124 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:125 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:126 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:127 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:128 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:129 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:130 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:131 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:132 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:133 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:134 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:135 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:136 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:137 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:138 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:139 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:140 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:141 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:142 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:143 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:144 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:145 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:146 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:147 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:148 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:149 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:150 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:151 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:152 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:153 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:154 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:155 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:156 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:157 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:158 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:159 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:160 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:161 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:162 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:163 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:164 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:165 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:166 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:167 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:168 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:169 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:170 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:171 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:172 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:173 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:174 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:175 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:176 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:177 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:178 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:179 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:180 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:181 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:182 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:183 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:184 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:185 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:186 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:187 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:188 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:189 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:190 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:191 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:192 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:193 -prepare ligand data -m_ligand.end=17, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:194 -prepare ligand data -m_ligand.end=31, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:195 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:196 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:197 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:198 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:199 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:200 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:201 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:202 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:203 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:204 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:205 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:206 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:207 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:208 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:209 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:210 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:211 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:212 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:213 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:214 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:215 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:216 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:217 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:218 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:219 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:220 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:221 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:222 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:223 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:224 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:225 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:226 -prepare ligand data -m_ligand.end=31, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:227 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:228 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:229 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:230 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:231 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:232 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:233 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:234 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:235 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:236 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:237 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:238 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:239 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:240 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:241 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:242 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:243 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:244 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:245 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:246 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:247 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:248 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:249 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:250 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:251 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:252 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:253 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:254 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:255 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:256 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:257 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:258 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:259 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:260 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:261 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:262 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:263 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:264 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:265 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:266 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:267 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:268 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:269 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:270 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:271 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:272 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:273 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:274 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:275 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:276 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:277 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:278 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:279 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:280 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:281 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:282 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:283 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:284 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:285 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:286 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:287 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:288 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:289 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:290 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:291 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:292 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:293 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:294 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:295 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:296 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:297 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:298 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:299 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:300 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:301 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:302 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:303 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:304 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:305 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:306 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:307 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:308 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:309 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:310 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:311 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:312 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:313 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:314 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:315 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:316 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:317 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:318 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:319 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:320 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:321 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:322 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:323 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:324 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:325 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:326 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:327 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:328 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:329 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:330 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:331 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:332 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:333 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:334 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:335 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:336 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:337 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:338 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:339 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:340 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:341 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:342 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:343 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:344 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:345 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:346 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:347 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:348 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:349 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:350 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:351 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:352 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:353 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:354 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:355 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:356 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:357 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:358 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:359 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:360 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:361 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:362 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:363 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:364 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:365 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:366 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:367 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:368 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:369 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:370 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:371 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:372 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:373 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:374 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:375 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:376 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:377 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:378 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:379 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:380 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:381 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:382 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:383 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:384 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:385 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:386 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:387 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:388 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:389 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:390 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:391 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:392 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:393 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:394 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:395 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:396 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:397 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:398 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:399 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:400 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:401 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:402 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:403 -prepare ligand data -m_ligand.end=34, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:404 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:405 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:406 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:407 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:408 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:409 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:410 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:411 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:412 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:413 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:414 -prepare ligand data -m_ligand.end=31, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:415 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:416 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:417 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:418 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:419 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:420 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:421 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:422 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:423 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:424 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:425 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:426 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:427 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:428 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:429 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:430 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:431 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:432 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:433 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:434 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:435 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:436 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:437 -prepare ligand data -m_ligand.end=32, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:438 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:439 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:440 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:441 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:442 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:443 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:444 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:445 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:446 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:447 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:448 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:449 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:450 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:451 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:452 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:453 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:454 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:455 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:456 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:457 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:458 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:459 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:460 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:461 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:462 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:463 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:464 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:465 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:466 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:467 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:468 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:469 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:470 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:471 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:472 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:473 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:474 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:475 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:476 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:477 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:478 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:479 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:480 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:481 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:482 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:483 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:484 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:485 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:486 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:487 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:488 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:489 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -Preparing ig related data -ig_cuda_ptr->atu=2 -ig.size()=32, GRIDS_SIZE=34, should be 33 -memcpy ig_cuda, ig_cuda_size=69634456 -hunt_test[1]=10.000000, hunt_cap_float[1]=10.000000 -launch kernel, global_steps=20, thread=62720, num_of_ligands=490 -Time spend on GPU is 9147.545898 ms -cuda to vina -result size=62720 -WARNING: in add_to_output_container, adding the 5th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 5th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=20, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=19, out[0].coords.size()=21 -output poses size = 9 -output poses energy from gpu =-7.999550 -7.574903 -7.550303 -7.271531 -7.270201 -7.237384 -7.215135 -7.154889 -7.115252 -output poses size = 9 -output poses energy from gpu =-7.717223 -7.641026 -7.499781 -7.394585 -7.079236 -7.040678 -7.038412 -7.005699 -6.973410 -output poses size = 9 -output poses energy from gpu =-8.135365 -7.675189 -7.640738 -7.485898 -7.439992 -7.368295 -7.287081 -7.282120 -7.277458 -output poses size = 9 -output poses energy from gpu =-8.511250 -8.380363 -8.379570 -8.138460 -8.081136 -7.994235 -7.988849 -7.931569 -7.793251 -output poses size = 9 -output poses energy from gpu =-8.837161 -8.500380 -7.906644 -7.883794 -7.869195 -7.815524 -7.734779 -7.655446 -7.435121 -output poses size = 9 -output poses energy from gpu =-8.585606 -8.517241 -8.221101 -7.981609 -7.868932 -7.828363 -7.659075 -7.620322 -7.463812 -output poses size = 9 -output poses energy from gpu =-8.036740 -7.664907 -7.600472 -7.577347 -7.315217 -7.299426 -7.223311 -7.198631 -7.178985 -output poses size = 9 -output poses energy from gpu =-7.517655 -7.368303 -7.272195 -6.571374 -6.279085 -6.271573 -6.266145 -6.225859 -6.199180 -output poses size = 9 -output poses energy from gpu =-7.192700 -7.129556 -7.064162 -7.027448 -6.848462 -6.817621 -6.690022 -6.651334 -6.564398 -output poses size = 9 -output poses energy from gpu =-8.865997 -8.852716 -8.422706 -8.299010 -8.286590 -8.215026 -8.195324 -8.059277 -7.992833 -output poses size = 9 -output poses energy from gpu =-6.717701 -6.705822 -6.667810 -6.664864 -6.627072 -6.420415 -6.388297 -6.383215 -6.342145 -output poses size = 9 -output poses energy from gpu =-8.621642 -8.049660 -7.948133 -7.583073 -7.561576 -7.444476 -7.422670 -7.346645 -7.307625 -output poses size = 9 -output poses energy from gpu =-7.164310 -7.148914 -7.012295 -6.938655 -6.900466 -6.782618 -6.773705 -6.606421 -6.482995 -output poses size = 9 -output poses energy from gpu =-7.842543 -7.612377 -7.603841 -7.481359 -7.445628 -7.244657 -7.230088 -7.035399 -7.009375 -output poses size = 9 -output poses energy from gpu =-8.147862 -7.912132 -7.672081 -7.631766 -7.262431 -7.210717 -7.153057 -7.065631 -7.054321 -output poses size = 9 -output poses energy from gpu =-8.566504 -8.496935 -8.128125 -8.079402 -7.995387 -7.984913 -7.860794 -7.804945 -7.797868 -output poses size = 9 -output poses energy from gpu =-8.528654 -8.358721 -8.077353 -7.965121 -7.945071 -7.869483 -7.822994 -7.769869 -7.568913 -output poses size = 9 -output poses energy from gpu =-8.197435 -7.714928 -7.458704 -7.384019 -7.308810 -7.297831 -7.286786 -7.275468 -7.235080 -output poses size = 9 -output poses energy from gpu =-8.875238 -7.967286 -7.948397 -7.868433 -7.755476 -7.713280 -7.604621 -7.566572 -7.563019 -output poses size = 9 -output poses energy from gpu =-8.649930 -7.900736 -7.492811 -7.378337 -7.372524 -7.335632 -7.331458 -7.250115 -7.216151 -output poses size = 9 -output poses energy from gpu =-8.446726 -8.238032 -8.197527 -7.911630 -7.906486 -7.884746 -7.844455 -7.703544 -7.680135 -output poses size = 9 -output poses energy from gpu =-7.669845 -7.205414 -6.938365 -6.936247 -6.901496 -6.899931 -6.858069 -6.731655 -6.560374 -output poses size = 9 -output poses energy from gpu =-8.025992 -7.922757 -7.699822 -7.414310 -7.196051 -7.137733 -7.136887 -7.135769 -7.123747 -output poses size = 9 -output poses energy from gpu =-8.535212 -8.421605 -8.402649 -8.266150 -8.194193 -8.038663 -7.948914 -7.936051 -7.929262 -output poses size = 9 -output poses energy from gpu =-7.319417 -7.267367 -7.158952 -6.990324 -6.972487 -6.928436 -6.779009 -6.697556 -6.695069 -output poses size = 9 -output poses energy from gpu =-8.000869 -7.854755 -7.669400 -7.589122 -7.347681 -7.195142 -7.190003 -7.161045 -7.146388 -output poses size = 9 -output poses energy from gpu =-7.885026 -7.533637 -7.479291 -7.445515 -7.352189 -7.323275 -7.273911 -7.262619 -7.183068 -output poses size = 9 -output poses energy from gpu =-8.242323 -8.055738 -7.882956 -7.880538 -7.728153 -7.593219 -7.586725 -7.574770 -7.542304 -output poses size = 9 -output poses energy from gpu =-7.944823 -7.816476 -7.789688 -7.761801 -7.650193 -7.456057 -7.445667 -7.385574 -7.316620 -output poses size = 9 -output poses energy from gpu =-8.288845 -7.800920 -7.643805 -7.605318 -7.409755 -7.319456 -7.279963 -7.262060 -7.200270 -output poses size = 9 -output poses energy from gpu =-7.616866 -7.573771 -7.312114 -6.903094 -6.765857 -6.754360 -6.740602 -6.685498 -6.593544 -output poses size = 9 -output poses energy from gpu =-6.991307 -6.886121 -6.349562 -6.241792 -6.153049 -6.123796 -6.058290 -6.054961 -6.017228 -output poses size = 9 -output poses energy from gpu =-8.088818 -7.720243 -7.463239 -7.452572 -7.441307 -7.141297 -7.117582 -7.056930 -7.055790 -output poses size = 9 -output poses energy from gpu =-7.618001 -7.279401 -7.276479 -7.253063 -7.186762 -7.135052 -7.122265 -7.001638 -6.779000 -output poses size = 9 -output poses energy from gpu =-7.848581 -7.651877 -7.308205 -7.144483 -7.140328 -7.104544 -7.097511 -7.009434 -7.003156 -output poses size = 9 -output poses energy from gpu =-8.603540 -8.471657 -8.281629 -7.983136 -7.231487 -7.196060 -7.106076 -7.082989 -7.043013 -output poses size = 9 -output poses energy from gpu =-6.793360 -6.764310 -6.741644 -6.697347 -6.603303 -6.495869 -6.474379 -6.382113 -6.353575 -output poses size = 9 -output poses energy from gpu =-7.583605 -7.517385 -7.219265 -7.194602 -7.169288 -7.156321 -7.141359 -7.108471 -7.108347 -output poses size = 9 -output poses energy from gpu =-7.473019 -7.394895 -7.394116 -7.371831 -7.362450 -7.184456 -7.152597 -7.073236 -7.058501 -output poses size = 9 -output poses energy from gpu =-8.213354 -7.738197 -7.717750 -7.518633 -7.429092 -7.426045 -7.355465 -7.323908 -7.304107 -output poses size = 9 -output poses energy from gpu =-8.262600 -7.953366 -7.877923 -7.544024 -7.374168 -7.035165 -6.958082 -6.929730 -6.841348 -output poses size = 9 -output poses energy from gpu =-8.904070 -8.263678 -8.242163 -8.207045 -7.783576 -7.375040 -7.289677 -7.122832 -7.027382 -output poses size = 9 -output poses energy from gpu =-8.727577 -8.723379 -8.157362 -8.084841 -7.897737 -7.833685 -7.765892 -7.737531 -7.648856 -output poses size = 9 -output poses energy from gpu =-8.725273 -8.423268 -8.286671 -8.236879 -8.225269 -8.106215 -8.034807 -7.959179 -7.914789 -output poses size = 9 -output poses energy from gpu =-8.036732 -7.622514 -7.427489 -7.230742 -6.998013 -6.920394 -6.890563 -6.819901 -6.816178 -output poses size = 9 -output poses energy from gpu =-7.257624 -7.203960 -6.894815 -6.856917 -6.713403 -6.688833 -6.589452 -6.554214 -6.532932 -output poses size = 9 -output poses energy from gpu =-7.374503 -7.304873 -7.184052 -7.052440 -6.918870 -6.900796 -6.817492 -6.717090 -6.685679 -output poses size = 9 -output poses energy from gpu =-6.614595 -6.488428 -6.177025 -6.095283 -6.090147 -6.084654 -6.064172 -6.037660 -5.902695 -output poses size = 9 -output poses energy from gpu =-8.677614 -8.597303 -8.492385 -8.413946 -8.166997 -8.130501 -7.650819 -7.550739 -7.403110 -output poses size = 9 -output poses energy from gpu =-7.919591 -7.885054 -7.875423 -7.700336 -7.600493 -7.561405 -7.322764 -7.292104 -7.256120 -output poses size = 9 -output poses energy from gpu =-7.778080 -7.145338 -7.029745 -6.954144 -6.903570 -6.730123 -6.723536 -6.623138 -6.612511 -output poses size = 9 -output poses energy from gpu =-8.701794 -8.568716 -8.460956 -8.403357 -8.184626 -7.921633 -7.776362 -7.745252 -7.694536 -output poses size = 9 -output poses energy from gpu =-8.422157 -8.409399 -8.244987 -8.239038 -8.150249 -8.082324 -8.066709 -7.911028 -7.904468 -output poses size = 9 -output poses energy from gpu =-8.714647 -7.986860 -7.950348 -7.848469 -7.790428 -7.537889 -7.524553 -7.501081 -7.491241 -output poses size = 9 -output poses energy from gpu =-8.532570 -8.144800 -8.044785 -7.940428 -7.843037 -7.764603 -7.660579 -7.618240 -7.599397 -output poses size = 9 -output poses energy from gpu =-8.121096 -7.511428 -7.366039 -7.341068 -7.300231 -7.294003 -7.248864 -7.190415 -7.168522 -output poses size = 9 -output poses energy from gpu =-8.763576 -8.710827 -8.591859 -8.472723 -8.276123 -8.249123 -8.204412 -8.202772 -8.030479 -output poses size = 9 -output poses energy from gpu =-8.862728 -8.754812 -8.685957 -8.670391 -8.526623 -8.514469 -8.458498 -8.458397 -8.455536 -output poses size = 9 -output poses energy from gpu =-9.089218 -9.052286 -8.979150 -8.658657 -8.616165 -8.535024 -8.518608 -8.299345 -8.293367 -output poses size = 9 -output poses energy from gpu =-7.820313 -7.610842 -7.181985 -7.149178 -7.147699 -7.136284 -7.087324 -7.067405 -6.997586 -output poses size = 9 -output poses energy from gpu =-7.897835 -7.788693 -7.632709 -7.584158 -7.580541 -7.535217 -7.270374 -7.241595 -7.191738 -output poses size = 9 -output poses energy from gpu =-6.703724 -6.575727 -6.306035 -6.298367 -6.134809 -6.128651 -5.864933 -5.862108 -5.770365 -output poses size = 9 -output poses energy from gpu =-6.926593 -6.850390 -6.702826 -6.594643 -6.593259 -6.573417 -6.250861 -6.124246 -5.920321 -output poses size = 9 -output poses energy from gpu =-7.764397 -7.406694 -7.248130 -7.197986 -7.101457 -6.990577 -6.947406 -6.907602 -6.783932 -output poses size = 9 -output poses energy from gpu =-7.785331 -7.739845 -7.479886 -7.457436 -7.434100 -7.379709 -7.221768 -7.209602 -7.127851 -output poses size = 9 -output poses energy from gpu =-7.007183 -6.991878 -6.937534 -6.867525 -6.757912 -6.734649 -6.611596 -6.453755 -6.445978 -output poses size = 9 -output poses energy from gpu =-8.485435 -8.447588 -8.147412 -8.060413 -7.920450 -7.752292 -7.675020 -7.653300 -7.596415 -output poses size = 9 -output poses energy from gpu =-8.526788 -8.469704 -8.357719 -8.304249 -8.194424 -8.140656 -7.901964 -7.840452 -7.837489 -output poses size = 9 -output poses energy from gpu =-8.642982 -8.166520 -8.014783 -7.902828 -7.894163 -7.782963 -7.600754 -7.548342 -7.542276 -output poses size = 9 -output poses energy from gpu =-9.071890 -8.439175 -8.331189 -7.988800 -7.984039 -7.482871 -7.397200 -7.385012 -7.292415 -output poses size = 9 -output poses energy from gpu =-7.937266 -7.880170 -7.857903 -7.767208 -7.748468 -7.724859 -7.708559 -7.648995 -7.616428 -output poses size = 9 -output poses energy from gpu =-9.044290 -8.003698 -7.971819 -7.788112 -7.784498 -7.342186 -6.855333 -6.702548 -6.686193 -output poses size = 9 -output poses energy from gpu =-8.137220 -7.821320 -7.814235 -7.738067 -7.559361 -7.504764 -7.469162 -7.224315 -7.136537 -output poses size = 9 -output poses energy from gpu =-7.300962 -7.081740 -6.979430 -6.973514 -6.945900 -6.939013 -6.802393 -6.779943 -6.700012 -output poses size = 9 -output poses energy from gpu =-7.407252 -6.967760 -6.912279 -6.871309 -6.691334 -6.684598 -6.651088 -6.573641 -6.554151 -output poses size = 9 -output poses energy from gpu =-9.790493 -8.846289 -8.636324 -8.419976 -8.323381 -8.164472 -8.121164 -8.023330 -7.966782 -output poses size = 9 -output poses energy from gpu =-9.838619 -9.552408 -9.046106 -9.038620 -8.916878 -8.502008 -8.430726 -8.378040 -8.344738 -output poses size = 9 -output poses energy from gpu =-9.334015 -8.978804 -8.926476 -8.619839 -8.613602 -8.536184 -8.504139 -8.491985 -8.418534 -output poses size = 9 -output poses energy from gpu =-9.002155 -8.643187 -8.543129 -8.511341 -8.353102 -8.305760 -8.264467 -8.158856 -8.060898 -output poses size = 9 -output poses energy from gpu =-8.334744 -8.248739 -8.124251 -8.073858 -7.873235 -7.863750 -7.753523 -7.598669 -7.585844 -output poses size = 9 -output poses energy from gpu =-8.194395 -8.083229 -8.005750 -7.971410 -7.923807 -7.791780 -7.754115 -7.712594 -7.673740 -output poses size = 9 -output poses energy from gpu =-7.628075 -7.586341 -7.499674 -7.477159 -7.241668 -7.158762 -7.086909 -7.044629 -7.042363 -output poses 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-6.807720 -6.781465 -output poses size = 9 -output poses energy from gpu =-9.923527 -9.692387 -9.406673 -9.343768 -9.157585 -9.106708 -8.805144 -8.783280 -8.733038 -output poses size = 9 -output poses energy from gpu =-8.503289 -7.662560 -7.507206 -7.470014 -7.293424 -7.271214 -7.228995 -7.166648 -7.149147 -output poses size = 9 -output poses energy from gpu =-6.964474 -6.954638 -6.849656 -6.808465 -6.418685 -6.258302 -6.205459 -6.094522 -6.051759 -output poses size = 9 -output poses energy from gpu =-7.458910 -7.438874 -7.385141 -7.156054 -7.016715 -6.863896 -6.849203 -6.699968 -6.658227 -output poses size = 9 -output poses energy from gpu =-8.587483 -8.394190 -8.282372 -8.219192 -8.090942 -8.058428 -8.053652 -7.990286 -7.941308 -output poses size = 9 -output poses energy from gpu =-8.153482 -8.031185 -7.635215 -7.623305 -7.591836 -7.414641 -7.377267 -7.361808 -7.329217 -output poses size = 9 -output poses energy from gpu =-8.299756 -8.095442 -8.038290 -8.000050 -7.903884 -7.657387 -7.580019 -7.511467 -7.501757 -output poses size = 9 -output poses energy from gpu =-9.245893 -8.667986 -7.972465 -7.828410 -7.667244 -7.196824 -7.014063 -6.932390 -6.830078 -output poses size = 9 -output poses energy from gpu =-8.568194 -7.751060 -7.747818 -7.697882 -7.563634 -7.505776 -7.504840 -7.399396 -7.312121 -output poses size = 9 -output poses energy from gpu =-10.681986 -10.564936 -10.280326 -10.142359 -10.123263 -10.043674 -9.651868 -9.333975 -9.107729 -output poses size = 9 -output poses energy from gpu =-8.535973 -8.485668 -8.213397 -8.145496 -8.119696 -8.005710 -7.891153 -7.844888 -7.831796 -output poses size = 9 -output poses energy from gpu =-8.966672 -8.789532 -8.699816 -8.559124 -8.402052 -8.390102 -8.113997 -7.976121 -7.933897 -output poses size = 9 -output poses energy from gpu =-8.592418 -8.376736 -8.290981 -8.165314 -8.155922 -8.129496 -7.991122 -7.955666 -7.938052 -output poses size = 9 -output poses energy from gpu =-7.711074 -7.693875 -7.490331 -7.228519 -7.198064 -7.122731 -6.901777 -6.711835 -6.293670 -output poses size = 9 -output poses energy from gpu =-9.092279 -8.942080 -8.489300 -8.458780 -8.297283 -7.965424 -7.948186 -7.896204 -7.817843 -output poses size = 9 -output poses energy from gpu =-7.457569 -7.259311 -6.745868 -6.654202 -6.423834 -6.341809 -6.091701 -6.045873 -6.002897 -output poses size = 9 -output poses energy from gpu =-8.265339 -8.026943 -8.000152 -7.853783 -7.526791 -7.515785 -7.429263 -7.422532 -7.258977 -output poses size = 9 -output poses energy from gpu =-8.966872 -8.731400 -8.510281 -8.295919 -8.249160 -8.197494 -8.151733 -8.151654 -7.961383 -output poses size = 9 -output poses energy from gpu =-7.963436 -7.881306 -7.655113 -7.366293 -7.286320 -7.199280 -7.118080 -7.105350 -7.033144 -output poses size = 9 -output poses energy from gpu =-7.920557 -7.791975 -7.780406 -7.708358 -7.660990 -7.585835 -7.455684 -7.434186 -7.407135 -output poses size = 9 -output poses energy from gpu =-9.829081 -9.422169 -9.364953 -9.249968 -8.927843 -8.702962 -8.639507 -8.561722 -8.494938 -output poses size = 9 -output poses energy from gpu =-8.443812 -7.760060 -7.563823 -7.409170 -7.333669 -7.216012 -7.102585 -7.000875 -6.918262 -output poses size = 9 -output poses energy from gpu =-7.781662 -7.742834 -7.512214 -7.447106 -7.366206 -7.348170 -7.169154 -7.104912 -7.086995 -output poses size = 9 -output poses energy from gpu =-8.655415 -8.251169 -8.230536 -8.170267 -8.120260 -8.053066 -8.052381 -7.939198 -7.936471 -output poses size = 9 -output poses energy from gpu =-8.547552 -8.041298 -7.859552 -7.841487 -7.817550 -7.804535 -7.783211 -7.762315 -7.609249 -output poses size = 9 -output poses energy from gpu =-9.076672 -9.010653 -8.072954 -8.055360 -7.899817 -7.835592 -7.803799 -7.784884 -7.783710 -output poses size = 9 -output poses energy from gpu =-8.061526 -8.025077 -7.974589 -7.850684 -7.784226 -7.587076 -7.533677 -7.425265 -7.397520 -output poses size = 9 -output poses energy from gpu =-7.886098 -7.314905 -7.084274 -7.000042 -6.847827 -6.662611 -6.613584 -6.502842 -6.393495 -output poses size = 9 -output poses energy from gpu =-8.778335 -8.620144 -8.389604 -8.258707 -8.180308 -8.091682 -8.014206 -7.878273 -7.845777 -output poses size = 9 -output poses energy from gpu =-8.793292 -8.687958 -8.663460 -8.578797 -8.479183 -8.452262 -8.434175 -8.390080 -7.938389 -output poses size = 9 -output poses energy from gpu =-8.507360 -8.097012 -7.893062 -7.863467 -7.840611 -7.831539 -7.831379 -7.707947 -7.629673 -output poses size = 9 -output poses energy from gpu =-9.741690 -8.838822 -8.649799 -8.348089 -8.320594 -8.074348 -7.961715 -7.909627 -7.832591 -output poses size = 9 -output poses energy from gpu =-8.628979 -8.564916 -8.023552 -7.743569 -7.735940 -7.735414 -7.711622 -7.698612 -7.682543 -output poses size = 9 -output poses energy from gpu =-8.731041 -8.726912 -8.610248 -8.595566 -8.506489 -8.427544 -8.427094 -8.377977 -8.352143 -output poses size = 9 -output poses energy from gpu =-8.250716 -7.945055 -7.777169 -7.511369 -7.495044 -7.449712 -7.418541 -7.368269 -7.355738 -output poses size = 9 -output poses energy from gpu =-7.808742 -7.787269 -7.759478 -7.708110 -7.672148 -7.556685 -7.506262 -7.486189 -7.349366 -output poses size = 9 -output poses energy from gpu =-8.008019 -7.944542 -7.743397 -7.654043 -7.638111 -7.595826 -7.591624 -7.433968 -7.407444 -output poses size = 9 -output poses energy from gpu =-9.417061 -8.919420 -8.774410 -8.642546 -8.614140 -8.607612 -8.368465 -8.327072 -8.175756 -output poses size = 9 -output poses energy from gpu =-9.528332 -8.812811 -8.539803 -8.390984 -8.367412 -8.230711 -8.209360 -8.119749 -7.750210 -output poses size = 9 -output poses energy from gpu =-8.475288 -8.354221 -8.061988 -7.928621 -7.883751 -7.732287 -7.688056 -7.628778 -7.589818 -output poses size = 9 -output poses energy from gpu =-8.032047 -7.740969 -7.724436 -7.686973 -7.668781 -7.513659 -7.356645 -7.356239 -7.328825 -output poses size = 9 -output poses energy from gpu =-8.462898 -8.227692 -8.196823 -7.966424 -7.836891 -7.803243 -7.743656 -7.698408 -7.688608 -output poses size = 9 -output poses energy from gpu =-8.622238 -8.558452 -8.473427 -8.399998 -8.396525 -8.296349 -8.241796 -8.088789 -8.049826 -output poses size = 9 -output poses energy from gpu =-8.971972 -8.488176 -8.439178 -8.236137 -7.777494 -7.715037 -7.691175 -7.549703 -7.467937 -output poses size = 9 -output poses energy from gpu =-7.925581 -7.748574 -7.614732 -7.535706 -7.372734 -7.368857 -7.105187 -7.009316 -6.946751 -output poses size = 9 -output poses energy from gpu =-7.794973 -7.438856 -7.369152 -7.353719 -7.244325 -7.204707 -7.133333 -7.083302 -7.069966 -output poses size = 9 -output poses energy from gpu =-8.723738 -8.178959 -7.615680 -7.378399 -7.330772 -7.313128 -7.282126 -7.229470 -7.077319 -output poses size = 9 -output poses energy from gpu =-8.581207 -8.344688 -8.249125 -8.242181 -8.207394 -7.915146 -7.901985 -7.881579 -7.832585 -output poses size = 9 -output poses energy from gpu =-8.328783 -8.137537 -8.068758 -8.001987 -7.885477 -7.861695 -7.851369 -7.744008 -7.506142 -output poses size = 9 -output poses energy from gpu =-7.851685 -7.833740 -7.715840 -7.483433 -7.268765 -7.237420 -7.137961 -7.134558 -7.131402 -output poses size = 9 -output poses energy from gpu =-8.283135 -8.198003 -8.179274 -8.123151 -8.107151 -8.107005 -8.061432 -7.850185 -7.807036 -output poses size = 9 -output poses energy from gpu =-8.149912 -8.071827 -8.068445 -7.932905 -7.900946 -7.832730 -7.626907 -7.346287 -7.320021 -output poses size = 9 -output poses energy from gpu =-7.809323 -7.519876 -7.332067 -7.252829 -7.126970 -7.063249 -6.988951 -6.936208 -6.931961 -output poses size = 9 -output poses energy from gpu =-8.211613 -8.158653 -8.119428 -8.106234 -8.010109 -7.815051 -7.812712 -7.700958 -7.693687 -output poses size = 9 -output poses energy from gpu =-8.405859 -8.329189 -7.857497 -7.730756 -7.252664 -7.048820 -7.042179 -6.989176 -6.986906 -output poses size = 9 -output poses energy from gpu =-8.778135 -8.610644 -8.388494 -7.726799 -7.660654 -7.463220 -7.409661 -7.317889 -7.266829 -output poses size = 9 -output poses energy from gpu =-8.871022 -8.261148 -8.038177 -7.792350 -7.775941 -7.728375 -7.556116 -7.360611 -7.274642 -output poses size = 9 -output poses energy from gpu =-8.115052 -7.940201 -7.437857 -7.345233 -7.296031 -7.246243 -7.205715 -7.097060 -7.088575 -output poses size = 9 -output poses energy from gpu =-7.767398 -7.557065 -7.438353 -7.393242 -7.337371 -7.304143 -7.265543 -7.227529 -7.143423 -output poses size = 9 -output poses energy from gpu =-8.518312 -8.449614 -8.374875 -8.373512 -8.251018 -8.133554 -8.093063 -7.913953 -7.758909 -output poses size = 9 -output poses energy from gpu =-7.939539 -7.892285 -7.680563 -7.356915 -7.330037 -7.313185 -7.259761 -7.253870 -7.202380 -output poses size = 9 -output poses energy from gpu =-8.343431 -8.278467 -8.275707 -8.275656 -8.227288 -8.187147 -8.053432 -8.014531 -7.904763 -output poses size = 9 -output poses energy from gpu =-8.100391 -8.065835 -7.999027 -7.885292 -7.621531 -7.591121 -7.550709 -7.545560 -7.456930 -output poses size = 9 -output poses energy from gpu =-9.117609 -8.892330 -8.606670 -8.435522 -8.261152 -8.121972 -7.983835 -7.957832 -7.951424 -output poses size = 9 -output poses energy from gpu =-8.273924 -8.027550 -7.967900 -7.926675 -7.869735 -7.594495 -7.587238 -7.527368 -7.416156 -output poses size = 9 -output poses energy from gpu =-8.538688 -7.655911 -7.528653 -7.192011 -7.191636 -7.079440 -7.044356 -6.958754 -6.943911 -output poses size = 9 -output poses energy from gpu =-8.542335 -8.087154 -8.082785 -7.862113 -7.714460 -7.615549 -7.572453 -7.415209 -7.305791 -output poses size = 9 -output poses energy from gpu =-8.030540 -7.643507 -7.528646 -7.505407 -7.449253 -7.402758 -7.112146 -7.084191 -6.986388 -output poses size = 9 -output poses energy from gpu =-8.678020 -8.590286 -8.503651 -8.416732 -8.399137 -8.119314 -8.053081 -7.967272 -7.960836 -output poses size = 9 -output poses energy from gpu =-8.672085 -8.306957 -8.262584 -8.127543 -8.047373 -7.996280 -7.950866 -7.915298 -7.899394 -output poses size = 9 -output poses energy from gpu =-8.656843 -8.138539 -8.071835 -7.991720 -7.596556 -7.481784 -7.360594 -7.358727 -7.285969 -output poses size = 9 -output poses energy from gpu =-8.430954 -8.232248 -8.189445 -8.178102 -8.115583 -7.897132 -7.882278 -7.873122 -7.821295 -output poses size = 9 -output poses energy from gpu =-9.169962 -8.762682 -8.221063 -8.183146 -8.172964 -8.086443 -8.015783 -7.944963 -7.940822 -output poses size = 9 -output poses energy from gpu =-8.371369 -8.298892 -8.275249 -8.274012 -8.142603 -8.055901 -7.940433 -7.918042 -7.823563 -output poses size = 9 -output poses energy from gpu =-8.584256 -8.462204 -8.054493 -8.049689 -8.045794 -7.917550 -7.757858 -7.663920 -7.599360 -output poses size = 9 -output poses energy from gpu =-7.820074 -7.711124 -7.591280 -7.507487 -7.446940 -7.266061 -7.149966 -7.144471 -6.859178 -output poses size = 9 -output poses energy from gpu =-8.151679 -7.907399 -7.881896 -7.868423 -7.858727 -7.853928 -7.840957 -7.818101 -7.566793 -output poses size = 9 -output poses energy from gpu =-8.886831 -8.677908 -8.307182 -8.053707 -8.052303 -8.000417 -7.774015 -7.705652 -7.665174 -output poses size = 9 -output poses energy from gpu =-8.502830 -8.422436 -8.343841 -7.897869 -7.854657 -7.848613 -7.745776 -7.735914 -7.710453 -output poses size = 9 -output poses energy from gpu =-7.477497 -7.275787 -7.163196 -7.110942 -7.046451 -7.042935 -7.001559 -6.973742 -6.964415 -output poses size = 9 -output poses energy from gpu =-9.202078 -8.729246 -8.705783 -8.667340 -8.486805 -8.383963 -8.180361 -8.046316 -7.948858 -output poses size = 9 -output poses energy from gpu =-9.192900 -9.043585 -8.953158 -8.783964 -8.529948 -8.527554 -8.266733 -8.156860 -8.120342 -output poses size = 9 -output poses energy from gpu =-8.756821 -8.752119 -8.695579 -8.628052 -8.591182 -8.492381 -8.275958 -8.233560 -8.114326 -output poses size = 9 -output poses energy from gpu =-8.002431 -7.939723 -7.584076 -7.426221 -7.422732 -7.247756 -7.179735 -7.152273 -7.125392 -output poses size = 9 -output poses energy from gpu =-9.266085 -8.891219 -8.858675 -8.816271 -8.738166 -8.646070 -8.563754 -8.553873 -8.536995 -output poses size = 9 -output poses energy from gpu =-9.292061 -9.290632 -9.020771 -8.599890 -8.404544 -8.346617 -8.196969 -8.059332 -8.037855 -output poses size = 9 -output poses energy from gpu =-8.128677 -7.737755 -7.270050 -7.092494 -7.057178 -7.039994 -6.906651 -6.590856 -6.567080 -output poses size = 9 -output poses energy from gpu =-9.523038 -9.186892 -8.721916 -8.660842 -8.360174 -8.238756 -8.115585 -8.100701 -7.906074 -output poses size = 9 -output poses energy from gpu =-9.110340 -9.028831 -9.000331 -8.837818 -8.704687 -8.693676 -8.570498 -8.517790 -8.457224 -output poses size = 9 -output poses energy from gpu =-7.952419 -7.804531 -7.623800 -7.573726 -7.565639 -7.519802 -7.512650 -7.478891 -7.368321 -output poses size = 9 -output poses energy from gpu =-7.901771 -7.780343 -7.488297 -7.414366 -7.348361 -7.299271 -7.273143 -7.253299 -7.204420 -output poses size = 9 -output poses energy from gpu =-7.678827 -7.220532 -7.207478 -7.115044 -7.052758 -7.018699 -6.998116 -6.943444 -6.940405 -output poses size = 9 -output poses energy from gpu =-8.141429 -8.029855 -7.974614 -7.937096 -7.857276 -7.843001 -7.710442 -7.698077 -7.677020 -output poses size = 9 -output poses energy from gpu =-9.038553 -8.921787 -8.592672 -8.545101 -8.514238 -8.394317 -8.318160 -8.267729 -8.204238 -output poses size = 9 -output poses energy from gpu =-9.164635 -8.866756 -8.733004 -8.646749 -8.594054 -8.427389 -8.411222 -8.256063 -8.132137 -output poses size = 9 -output poses energy from gpu =-8.416283 -7.456029 -7.374318 -7.347152 -7.200912 -7.153492 -7.077254 -6.972080 -6.913310 -exit monte_carlo -Kernel running time: 11 -Batch 2 running time: 17617ms -Small -Max num_atoms: 34 -Max num_torsions: 6 -Max num_rigids: 4 -Max num_lig_pairs: 226 -Group size: 1449 -Small Batch 3 size: 384 -Allocating CPU memory -Allocating GPU memory -m_cuda_size=7244 -ig_cuda_size=69634456 -p_cuda_size_cpu=1111412416 -p_cuda_size_gpu=24 -random states size=3145728 -m_cuda_size=7244p_cuda_gpu=0x705600200 -num_of_ligands:0 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:1 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:2 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:3 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:4 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:5 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:6 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:7 -prepare ligand data -m_ligand.end=18, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=6 -Preaparing p related data -num_of_ligands:8 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:9 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:10 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:11 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:12 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:13 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:14 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:15 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:16 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:17 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:18 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:19 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:20 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:21 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:22 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:23 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:24 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:25 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:26 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:27 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:28 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:29 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:30 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:31 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:32 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:33 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:34 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:35 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:36 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:37 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:38 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:39 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:40 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:41 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:42 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:43 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:44 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:45 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:46 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:47 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:48 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:49 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:50 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:51 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:52 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:53 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:54 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:55 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:56 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:57 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:58 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:59 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:60 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:61 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:62 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:63 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:64 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:65 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:66 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:67 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:68 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:69 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:70 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:71 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:72 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:73 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:74 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:75 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:76 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:77 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:78 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:79 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:80 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:81 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:82 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:83 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:84 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:85 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:86 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:87 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:88 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:89 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:90 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:91 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:92 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:93 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:94 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:95 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:96 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:97 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:98 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:99 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:100 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:101 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:102 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:103 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:104 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:105 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:106 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:107 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:108 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:109 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:110 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:111 -prepare ligand data -m_ligand.end=31, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:112 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:113 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:114 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:115 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:116 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:117 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:118 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:119 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:120 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:121 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:122 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:123 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:124 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:125 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:126 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:127 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:128 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:129 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:130 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:131 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:132 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:133 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:134 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:135 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:136 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:137 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:138 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:139 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:140 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:141 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:142 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:143 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:144 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:145 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:146 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:147 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:148 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:149 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:150 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:151 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:152 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:153 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:154 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:155 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:156 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:157 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:158 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:159 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:160 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:161 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:162 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:163 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:164 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:165 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:166 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:167 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:168 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:169 -prepare ligand data -m_ligand.end=30, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:170 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:171 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:172 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:173 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:174 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:175 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:176 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:177 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:178 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:179 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:180 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:181 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:182 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:183 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:184 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:185 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:186 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:187 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:188 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:189 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:190 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:191 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:192 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:193 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:194 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:195 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:196 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:197 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:198 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=6 -Preaparing p related data -num_of_ligands:199 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:200 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:201 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:202 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:203 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:204 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:205 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:206 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:207 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:208 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:209 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:210 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:211 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:212 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:213 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=6 -Preaparing p related data -num_of_ligands:214 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:215 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:216 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:217 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:218 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:219 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:220 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:221 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:222 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:223 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:224 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:225 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:226 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:227 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:228 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:229 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:230 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:231 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:232 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:233 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:234 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:235 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:236 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:237 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:238 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:239 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:240 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:241 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:242 -prepare ligand data -m_ligand.end=21, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:243 -prepare ligand data -m_ligand.end=32, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=2 -Preaparing p related data -num_of_ligands:244 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:245 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:246 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:247 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:248 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:249 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:250 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:251 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:252 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:253 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:254 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:255 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:256 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:257 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:258 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:259 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:260 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:261 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:262 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:263 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:264 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:265 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:266 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:267 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:268 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:269 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:270 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:271 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:272 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:273 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:274 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:275 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:276 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:277 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:278 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=6 -Preaparing p related data -num_of_ligands:279 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:280 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:281 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:282 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:283 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:284 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:285 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:286 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:287 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:288 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:289 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:290 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:291 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:292 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:293 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:294 -prepare ligand data -m_ligand.end=24, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:295 -prepare ligand data -m_ligand.end=19, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=6 -Preaparing p related data -num_of_ligands:296 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:297 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:298 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:299 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:300 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:301 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:302 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:303 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:304 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:305 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:306 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:307 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:308 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:309 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:310 -prepare ligand data -m_ligand.end=27, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:311 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:312 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:313 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:314 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:315 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:316 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:317 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:318 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:319 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:320 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:321 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:322 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:323 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:324 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:325 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:326 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:327 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:328 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:329 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:330 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:331 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:332 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:333 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:334 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:335 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:336 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:337 -prepare ligand data -m_ligand.end=30, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:338 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:339 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:340 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:341 -prepare ligand data -m_ligand.end=25, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:342 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:343 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:344 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:345 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:346 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:347 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:348 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:349 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:350 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:351 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:352 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:353 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:354 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:355 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:356 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:357 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:358 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:359 -prepare ligand data -m_ligand.end=20, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=6 -Preaparing p related data -num_of_ligands:360 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:361 -prepare ligand data -m_ligand.end=28, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:362 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:363 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:364 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:365 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:366 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:367 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:368 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:369 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:370 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:371 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:372 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:373 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:374 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:375 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:376 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:377 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:378 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:379 -prepare ligand data -m_ligand.end=23, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:380 -prepare ligand data -m_ligand.end=29, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=3 -Preaparing p related data -num_of_ligands:381 -prepare ligand data -m_ligand.end=22, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=5 -Preaparing p related data -num_of_ligands:382 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -num_of_ligands:383 -prepare ligand data -m_ligand.end=26, MAX_NUM_OF_ATOMS=50 -store children nodes -set children map -copy m_cuda to gpu, size=7244 -lig_torsion_size=4 -Preaparing p related data -Preparing ig related data -ig_cuda_ptr->atu=2 -ig.size()=32, GRIDS_SIZE=34, should be 33 -memcpy ig_cuda, ig_cuda_size=69634456 -hunt_test[1]=10.000000, hunt_cap_float[1]=10.000000 -launch kernel, global_steps=20, thread=49152, num_of_ligands=384 -Time spend on GPU is 8088.316406 ms -cuda to vina -result size=49152 -WARNING: in add_to_output_container, adding the 7th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -WARNING: in add_to_output_container, adding the 9th ligand -t.coords.size()=22, out[0].coords.size()=24 -output poses size = 9 -output poses energy from gpu =-8.169559 -8.047988 -7.912585 -7.875927 -7.433918 -7.419156 -7.327525 -7.247577 -7.205020 -output poses size = 9 -output poses energy from gpu =-6.880653 -6.839841 -6.657003 -6.468594 -6.415591 -6.358568 -6.246241 -6.242181 -6.066087 -output poses size = 9 -output poses energy from gpu =-9.212992 -9.059128 -8.847633 -8.633835 -8.631098 -8.517326 -8.516849 -8.486652 -8.458752 -output poses size = 9 -output poses energy from gpu =-9.163120 -8.924060 -8.551750 -8.384430 -8.365165 -8.300561 -8.297753 -8.278152 -8.250664 -output poses size = 9 -output poses energy from gpu =-8.751329 -8.687359 -8.634060 -8.633471 -8.624526 -8.563480 -8.193596 -8.049371 -7.817247 -output poses size = 9 -output poses energy from gpu =-7.187714 -7.109326 -6.927518 -6.922508 -6.904210 -6.821581 -6.621394 -6.595428 -6.565799 -output poses size = 9 -output poses energy from gpu =-8.547775 -8.478924 -8.053019 -7.970737 -7.886150 -7.879824 -7.802020 -7.781619 -7.744831 -output poses size = 9 -output poses energy from gpu =-6.909948 -6.776293 -6.765192 -6.583560 -6.475591 -6.449135 -6.395939 -6.355134 -6.337772 -output poses size = 9 -output poses energy from gpu =-8.684510 -8.234104 -8.135830 -7.824028 -7.665247 -7.605910 -7.584374 -7.488140 -7.450330 -output poses size = 9 -output poses energy from gpu =-10.280624 -9.528980 -9.460867 -9.181771 -8.897636 -8.737441 -8.662718 -8.643780 -8.641387 -output poses size = 9 -output poses energy from gpu =-7.975482 -7.807476 -7.681699 -7.643532 -7.596517 -7.411437 -7.404898 -7.354289 -7.267310 -output poses size = 9 -output poses energy from gpu =-9.713234 -9.458450 -9.420319 -9.325003 -9.224520 -9.160063 -8.935751 -8.797590 -8.777444 -output poses size = 9 -output poses energy from gpu =-8.797039 -8.754471 -8.627647 -8.555390 -8.062647 -8.010618 -7.755124 -7.721363 -7.667245 -output poses size = 9 -output poses energy from gpu =-8.457275 -8.420685 -8.343830 -8.272966 -8.217118 -7.865084 -7.784089 -7.782399 -7.659660 -output poses size = 9 -output poses energy from gpu =-7.884658 -7.703396 -7.658103 -7.657329 -7.377181 -7.263659 -7.250525 -7.146141 -7.092117 -output poses size = 9 -output poses energy from gpu =-9.842993 -9.263428 -9.230764 -8.833887 -8.730972 -8.621919 -8.307072 -8.252213 -8.224992 -output poses size = 9 -output poses energy from gpu =-8.525257 -7.806213 -7.774149 -7.755178 -7.725916 -7.534952 -7.396419 -7.307771 -7.185609 -output poses size = 9 -output poses energy from gpu =-7.834124 -7.682047 -7.645955 -7.486384 -7.329099 -7.326724 -7.273360 -7.151617 -7.050519 -output poses size = 9 -output poses energy from gpu =-8.126444 -7.947651 -7.846942 -7.729734 -7.725425 -7.717642 -7.694205 -7.486507 -7.479452 -output poses size = 9 -output poses energy from gpu =-7.796708 -7.757565 -7.632681 -7.515042 -7.284973 -7.264242 -7.231927 -7.185898 -7.116991 -output poses size = 9 -output poses energy from gpu =-9.110326 -8.916220 -8.309158 -8.226189 -8.200575 -7.837638 -7.781362 -7.745845 -7.681771 -output poses size = 9 -output poses energy from gpu =-8.606134 -7.921928 -7.814672 -7.688470 -7.624463 -7.449529 -7.294019 -7.271260 -7.255167 -output poses size = 9 -output poses energy from gpu =-8.587131 -8.509546 -8.388514 -8.314514 -8.251369 -8.230060 -8.163252 -7.974010 -7.763951 -output poses size = 9 -output poses energy from gpu =-7.969988 -7.931151 -7.875398 -7.671729 -7.665226 -7.545260 -7.534966 -7.514974 -7.414894 -output poses size = 9 -output poses energy from gpu =-8.920972 -7.945796 -7.940683 -7.918351 -7.854613 -7.818537 -7.803689 -7.700883 -7.609708 -output poses size = 9 -output poses energy from gpu =-8.076632 -8.034706 -8.025900 -8.003813 -7.923283 -7.741927 -7.656838 -7.570780 -7.389510 -output poses size = 9 -output poses energy from gpu =-9.966126 -9.948744 -9.927572 -9.893387 -9.718914 -9.621820 -9.479879 -9.404932 -9.306910 -output poses size = 9 -output poses energy from gpu =-9.526426 -9.185997 -9.175180 -9.078469 -8.788320 -8.577324 -8.510191 -8.467678 -8.441012 -output poses size = 9 -output poses energy from gpu =-7.593067 -7.539094 -7.505179 -7.490769 -7.372089 -7.325112 -7.321814 -7.133235 -7.100804 -output poses size = 9 -output poses energy from gpu =-7.808558 -7.647672 -7.577606 -7.441101 -7.357833 -7.271741 -7.186007 -7.172590 -7.077013 -output poses size = 9 -output poses energy from gpu =-7.772741 -7.618319 -7.313457 -7.231817 -7.208962 -7.146657 -7.037194 -6.889149 -6.769541 -output poses size = 9 -output poses energy from gpu =-8.273066 -7.832650 -7.783538 -7.749592 -7.744411 -7.717062 -7.631446 -7.429346 -7.403248 -output poses size = 9 -output poses energy from gpu =-8.516016 -8.415136 -8.379374 -8.165091 -8.160410 -8.070512 -7.973669 -7.826619 -7.816285 -output poses size = 9 -output poses energy from gpu =-8.316891 -8.242344 -8.107183 -7.938427 -7.851862 -7.843981 -7.840587 -7.811682 -7.786033 -output poses size = 9 -output poses energy from gpu =-5.716856 -5.082877 -5.055711 -5.034254 -4.992187 -4.986358 -4.933845 -4.844891 -4.826972 -output poses size = 9 -output poses energy from gpu =-8.269167 -8.194561 -8.192207 -8.020218 -7.869174 -7.762671 -7.748225 -7.733031 -7.644374 -output poses size = 9 -output poses energy from gpu =-9.669811 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-output poses energy from gpu =-9.347093 -9.271831 -9.109959 -8.961674 -8.956574 -8.934819 -8.838989 -8.682068 -8.631817 -output poses size = 9 -output poses energy from gpu =-8.662424 -8.392902 -8.123363 -8.107968 -7.960224 -7.947827 -7.941006 -7.856827 -7.700259 -output poses size = 9 -output poses energy from gpu =-9.263799 -8.743752 -8.704734 -8.497216 -8.422733 -8.302723 -8.251785 -8.241718 -8.236822 -output poses size = 9 -output poses energy from gpu =-10.616996 -10.353497 -10.051921 -9.963117 -9.947506 -9.842774 -9.686042 -9.568830 -9.518950 -output poses size = 9 -output poses energy from gpu =-9.825001 -9.334608 -8.868804 -8.839125 -8.767846 -8.745288 -8.713148 -8.702586 -8.693241 -output poses size = 9 -output poses energy from gpu =-8.697227 -8.617748 -8.292919 -8.072965 -7.973089 -7.910627 -7.899720 -7.886815 -7.867437 -output poses size = 9 -output poses energy from gpu =-9.044025 -8.387518 -8.348021 -8.233120 -8.177931 -8.093364 -7.933075 -7.734662 -7.700194 -output 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-output poses energy from gpu =-8.184578 -7.882722 -7.835076 -7.733056 -7.664972 -7.632590 -7.548879 -7.318801 -7.145593 -output poses size = 9 -output poses energy from gpu =-9.169245 -8.914150 -8.631561 -8.604901 -8.305159 -8.286140 -8.242634 -7.964989 -7.795510 -output poses size = 9 -output poses energy from gpu =-8.803236 -8.609454 -8.570276 -8.435558 -8.404289 -8.387352 -8.210449 -8.202608 -8.198250 -output poses size = 9 -output poses energy from gpu =-8.722960 -8.364557 -7.992030 -7.953051 -7.852932 -7.852109 -7.849530 -7.806932 -7.741315 -output poses size = 9 -output poses energy from gpu =-7.560273 -7.378955 -7.368882 -7.000750 -6.922161 -6.907417 -6.870462 -6.829841 -6.828442 -output poses size = 9 -output poses energy from gpu =-8.440205 -8.357008 -8.240387 -8.130506 -8.048725 -8.019984 -7.950790 -7.762098 -7.711647 -output poses size = 9 -output poses energy from gpu =-9.525990 -9.428910 -8.736254 -8.697215 -8.552382 -8.486567 -8.214985 -8.133028 -8.105081 -output poses size = 9 -output poses energy from gpu =-9.896990 -9.099291 -8.821712 -8.767679 -8.697090 -8.639593 -8.598701 -8.577260 -8.214130 -output poses size = 9 -output poses energy from gpu =-9.403816 -9.075840 -9.060037 -8.841749 -8.498280 -8.367474 -8.337594 -8.185967 -8.172481 -output poses size = 9 -output poses energy from gpu =-9.049894 -8.249027 -8.102203 -8.012675 -7.967359 -7.886111 -7.807039 -7.802129 -7.738078 -output poses size = 9 -output poses energy from gpu =-9.417706 -9.313522 -9.248149 -8.922583 -8.697840 -8.550314 -8.542339 -8.454277 -8.441973 -output poses size = 9 -output poses energy from gpu =-6.875039 -6.867239 -6.863455 -6.844090 -6.802044 -6.698129 -6.338975 -6.232983 -6.165963 -output poses size = 9 -output poses energy from gpu =-8.178693 -8.172991 -8.009962 -7.962145 -7.893425 -7.802180 -7.772742 -7.689657 -7.526259 -output poses size = 9 -output poses energy from gpu =-7.548078 -7.423703 -7.271190 -7.028535 -6.961647 -6.931071 -6.853444 -6.597807 -6.502805 -output poses size = 9 -output poses energy from gpu =-7.020591 -6.840071 -6.775043 -6.563474 -6.559420 -6.524829 -6.502981 -6.444281 -6.253325 -output poses size = 9 -output poses energy from gpu =-9.151833 -8.322160 -8.318627 -8.256351 -7.908984 -7.901464 -7.889672 -7.821143 -7.770078 -output poses size = 9 -output poses energy from gpu =-7.700754 -7.316529 -7.312410 -7.290761 -7.145272 -6.955240 -6.932736 -6.898593 -6.875225 -output poses size = 9 -output poses energy from gpu =-9.976447 -9.784736 -9.693791 -9.241109 -9.117140 -9.064695 -9.026520 -8.859220 -8.839602 -output poses size = 9 -output poses energy from gpu =-8.343861 -8.339399 -8.307150 -8.295338 -8.222444 -8.163507 -8.159875 -8.057308 -7.962444 -output poses size = 9 -output poses energy from gpu =-7.516678 -7.516292 -7.500140 -7.414656 -7.224254 -7.130982 -7.092418 -7.058015 -6.881362 -output poses size = 9 -output poses energy from gpu =-6.954216 -6.693056 -6.406010 -6.402592 -6.231782 -6.167084 -6.132090 -6.101754 -5.969138 -output poses size = 9 -output poses energy from gpu =-8.454534 -7.686349 -7.649602 -7.598557 -7.180178 -7.108900 -7.070413 -7.022648 -6.973322 -output poses size = 9 -output poses energy from gpu =-8.548048 -8.430694 -8.201743 -8.135592 -8.125870 -8.067287 -7.936458 -7.914491 -7.872162 -output poses size = 9 -output poses energy from gpu =-8.451017 -8.431164 -8.311810 -8.267139 -8.235358 -8.215267 -8.199696 -8.115980 -8.109461 -output poses size = 9 -output poses energy from gpu =-8.503139 -8.063043 -8.028807 -7.858659 -7.839454 -7.837988 -7.832520 -7.830510 -7.824097 -output poses size = 9 -output poses energy from gpu =-9.608297 -9.037544 -8.977091 -8.974428 -8.769321 -8.734769 -8.647155 -8.614536 -8.614006 -output poses size = 9 -output poses energy from gpu =-8.169888 -8.094070 -7.915274 -7.881989 -7.873836 -7.696558 -7.661797 -7.654930 -7.637277 -output poses size = 9 -output poses energy from gpu =-9.306154 -8.343355 -8.275139 -8.110441 -8.100455 -7.963511 -7.941207 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./indata/def_unique_charged/decoys3798.pdbqt ./indata/def_unique_charged/decoys3311.pdbqt ./indata/def_unique_charged/decoys3829.pdbqt ./indata/def_unique_charged/decoys1632.pdbqt ./indata/def_unique_charged/decoys1048.pdbqt ./indata/def_unique_charged/decoys3561.pdbqt ./indata/def_unique_charged/actives161.pdbqt ./indata/def_unique_charged/decoys2265.pdbqt ./indata/def_unique_charged/decoys4143.pdbqt ./indata/def_unique_charged/decoys1156.pdbqt \ No newline at end of file diff --git a/unidock/example/screening_test/def_ligands2.txt b/unidock/example/screening_test/def_ligands2.txt deleted file mode 100644 index 0457d9f2..00000000 --- a/unidock/example/screening_test/def_ligands2.txt +++ /dev/null @@ -1 +0,0 @@ -./indata/def_unique_charged/decoys4329.pdbqt ./indata/def_unique_charged/decoys4321.pdbqt ./indata/def_unique_charged/decoys5389.pdbqt ./indata/def_unique_charged/decoys3309.pdbqt ./indata/def_unique_charged/decoys3998.pdbqt \ No newline at end of file From a5c4662e8fecf03fd0e0bad9ad933e9dc5843b41 Mon Sep 17 00:00:00 2001 From: ysy Date: Sat, 24 Feb 2024 15:34:24 +0800 Subject: [PATCH 35/47] Update MAX_NUM_OF_RIGID and MAX_NUM_OF_ATOMS constants --- unidock/src/cuda/kernel.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index f0029009..6d904858 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -24,8 +24,8 @@ void check(T result, char const *const func, const char *const file, int const l // kernel2 macros #define MAX_NUM_OF_LIG_TORSION 16 #define MAX_NUM_OF_FLEX_TORSION 1 -#define MAX_NUM_OF_RIGID 16 -#define MAX_NUM_OF_ATOMS 50 +#define MAX_NUM_OF_RIGID 24 +#define MAX_NUM_OF_ATOMS 80 #define SIZE_OF_MOLEC_STRUC \ ((3 + 4 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)) #define SIZE_OF_CHANGE_STRUC \ @@ -207,7 +207,7 @@ struct ExtraLargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 24; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 60; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = From dc8176074206d8a27add5f04bc7287de63623efc Mon Sep 17 00:00:00 2001 From: ShaoyiYang Date: Mon, 26 Feb 2024 17:17:23 +0800 Subject: [PATCH 36/47] Update MAX_NUM_OF_ATOMS_ constant values --- unidock/src/cuda/kernel.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 6d904858..34bd7e5d 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -99,7 +99,7 @@ struct SmallConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 10; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 8; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -135,7 +135,7 @@ struct MediumConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 12; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 12; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -171,7 +171,7 @@ struct LargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 14; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -207,7 +207,7 @@ struct ExtraLargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 24; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 100; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = From 5d41ce6da5d84c23529e8b89883539d0cc9a3047 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Mon, 26 Feb 2024 17:18:49 +0800 Subject: [PATCH 37/47] Update CI workflows and add benchmark (#32) * Refactor Docker image building workflow * remove outdated actions * add benchmark workflow * download test dataset * fix requirements * upload test result in benchmark * build:fix bm test vs result * fix missing path for python scripts --------- Co-authored-by: Yuan Yannan --- .github/workflows/benchmark.yml | 49 ++++++++++++++++++ .github/workflows/ci_docker.yml | 68 ------------------------- .github/workflows/docker.yml | 46 +++++++++++++++++ .github/workflows/docker_auto_build.yml | 53 ------------------- .github/workflows/internal_testing.yml | 49 ------------------ 5 files changed, 95 insertions(+), 170 deletions(-) create mode 100644 .github/workflows/benchmark.yml delete mode 100644 .github/workflows/ci_docker.yml create mode 100644 .github/workflows/docker.yml delete mode 100644 .github/workflows/docker_auto_build.yml delete mode 100644 .github/workflows/internal_testing.yml diff --git a/.github/workflows/benchmark.yml b/.github/workflows/benchmark.yml new file mode 100644 index 00000000..35eaef79 --- /dev/null +++ b/.github/workflows/benchmark.yml @@ -0,0 +1,49 @@ +name: Uni-Dock Benchmark +on: + workflow_dispatch: + inputs: + tag: + description: "Docker image used" + required: false + default: "latest" +jobs: + unidock_benchmark: + runs-on: nvidia + container: + image: dptechnology/unidock:${{ github.event.inputs.tag }} + options: --gpus all + steps: + - name: Checkout test suites + uses: actions/checkout@v4 + with: + repository: dptech-corp/Uni-Dock-Benchmarks + - name: Setup Python + uses: actions/setup-python@v5 + - name: Install requirements + run: | + apt update && apt install -y wget unzip + pip install -r scripts/requirements.txt + + - name: Run molecular docking benchmarks + run: | + python3 scripts/test_molecular_docking.py + - name: Upload docking results + uses: actions/upload-artifact@v4 + with: + name: molecular_docking_results.csv + path: results/results.csv + - name: Upload docking metrics + uses: actions/upload-artifact@v4 + with: + name: molecular_docking_metrics.csv + path: results/metrics.csv + + - name: Run virtual screening benchmarks + run: | + rm -rf results + python3 scripts/test_virtual_screening.py + - name: Upload virtual screening results + uses: actions/upload-artifact@v4 + with: + name: virtual_screening_results.csv + path: results/results.csv diff --git a/.github/workflows/ci_docker.yml b/.github/workflows/ci_docker.yml deleted file mode 100644 index 5ce81528..00000000 --- a/.github/workflows/ci_docker.yml +++ /dev/null @@ -1,68 +0,0 @@ -name: Uni-Dock/Tools Build Image Workflow -on: - push: - branches: - - main - -jobs: - build_unidock_docker_image: - if: github.repository_owner == 'dptech-corp' - runs-on: ubuntu-latest - steps: - - - name: Set up QEMU - uses: docker/setup-qemu-action@v3 - - - name: Set up Docker Buildx - uses: docker/setup-buildx-action@v3 - - - name: Login to Docker Hub - uses: docker/login-action@v3 - with: - username: dptechnology - password: ${{ secrets.DOCKERHUB_PAT }} - - - uses: benjlevesque/short-sha@v3.0 - id: short-sha - with: - length: 7 - - - name: build and push container - uses: docker/build-push-action@v5 - with: - platforms: linux/amd64 - tags: dptechnology/unidock:${{ steps.short-sha.outputs.sha }},dptechnology/unidock:latest - file: Dockerfile - context: "{{defaultContext}}:unidock" - push: true - - build_unidock_tools_docker_image: - if: github.repository_owner == 'dptech-corp' - needs: build_unidock_docker_image - runs-on: ubuntu-latest - steps: - - - name: Set up QEMU - uses: docker/setup-qemu-action@v3 - - - name: Set up Docker Buildx - uses: docker/setup-buildx-action@v3 - - - name: Login to Docker Hub - uses: docker/login-action@v3 - with: - username: dptechnology - password: ${{ secrets.DOCKERHUB_PAT }} - - - uses: benjlevesque/short-sha@v3.0 - id: short-sha - with: - length: 7 - - - name: build and push container - uses: docker/build-push-action@v5 - with: - platforms: linux/amd64 - tags: dptechnology/unidock_tools:${{ steps.short-sha.outputs.sha }},dptechnology/unidock_tools:latest - file: unidock_tools/Dockerfile - push: true \ No newline at end of file diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml new file mode 100644 index 00000000..d449f93e --- /dev/null +++ b/.github/workflows/docker.yml @@ -0,0 +1,46 @@ +name: Uni-Dock/Tools Build Image Workflow +on: + workflow_dispatch: + push: + branches: + - main + tags: + - "*" + +jobs: + build_and_push_docker_image: + runs-on: ubuntu-latest + if: github.repository_owner == 'dptech-corp' + strategy: + matrix: + target: [unidock, unidock_tools] + max-parallel: 1 # Ensures unidock_tools is built after unidock + + steps: + - name: Docker meta + id: meta + uses: docker/metadata-action@v5 + with: + images: dptechnology/${{ matrix.target }} + tags: | + type=sha + type=semver,pattern={{version}} + type=raw,value=latest + + - name: Set up Docker Buildx + uses: docker/setup-buildx-action@v3 + - name: Login to Docker Hub + uses: docker/login-action@v3 + with: + username: dptechnology + password: ${{ secrets.DOCKERHUB_PAT }} + + - name: build and push container + uses: docker/build-push-action@v5 + with: + platforms: linux/amd64 + tags: ${{ steps.meta.outputs.tags }} + labels: ${{ steps.meta.outputs.labels }} + file: Dockerfile + context: "{{defaultContext}}:${{ matrix.target }}" + push: true diff --git a/.github/workflows/docker_auto_build.yml b/.github/workflows/docker_auto_build.yml deleted file mode 100644 index f3448c94..00000000 --- a/.github/workflows/docker_auto_build.yml +++ /dev/null @@ -1,53 +0,0 @@ -name: auto build docker image for vina-gpu -on: - push: - tags: - - '*' - -jobs: - - docker_auto_build: - name: build and push Docker image to DP docker image repo - runs-on: self-hosted - - steps: - - name: Get the version - id: get_version - run: echo ::set-output name=VERSION::${GITHUB_REF/refs\/tags\//} - - - name: checkout repo - uses: actions/checkout@v4 - - - name: login - uses: docker/login-action@v3 - with: - registry: ${{ secrets.DPLC_REGISTRY }} - username: ${{ secrets.DPLC_USERNAME }} - password: ${{ secrets.DPLC_PASSWORD }} - - - name: build and push - uses: docker/build-push-action@v5 - with: - context: . - file: ./container/step2_build_vina-gpu.dockerfile - push: true - tags: | - ${{ secrets.DPLC_REGISTRY }}/dplc/vina_gpu:${{ steps.get_version.outputs.VERSION }} - ${{ secrets.DPLC_REGISTRY }}/dplc/vina_gpu:latest - - send_email: - name: send email to inform vina-gpu group members - runs-on: ubuntu-latest - needs: [ docker_auto_build ] - steps: - - name: send email - uses: dawidd6/action-send-mail@v3 - with: - server_address: smtp.feishu.cn - server_port: 465 - username: ${{ secrets.ZH_MAILUSERNAME }} - password: ${{ secrets.ZH_MAILPASSWORD }} - subject: Auto Build For Vina-GPU - body: ${{ secrets.DPLC_REGISTRY }}/dplc/vina_gpu:${{ steps.get_version.outputs.VERSION }} - to: ${{ secrets.VINAGPU_MAIL_RECEIVER_LIST }} - from: GitHub Actions diff --git a/.github/workflows/internal_testing.yml b/.github/workflows/internal_testing.yml deleted file mode 100644 index d4f63719..00000000 --- a/.github/workflows/internal_testing.yml +++ /dev/null @@ -1,49 +0,0 @@ -name: auto build docker image for vina-gpu -on: - pull_request: - branches: [ develop ] - -jobs: - - docker_auto_build: - name: build and push Docker image to DP docker image repo - runs-on: self-hosted - - steps: - - name: checkout repo - uses: actions/checkout@v4 - - - name: login - uses: docker/login-action@v3 - with: - registry: ${{ secrets.DPLC_REGISTRY }} - username: ${{ secrets.DPLC_USERNAME }} - password: ${{ secrets.DPLC_PASSWORD }} - - - name: build and push - uses: docker/build-push-action@v5 - with: - context: . - file: ./container/internal_testing.dockerfile - push: true - tags: ${{ secrets.DPLC_REGISTRY }}/dplc/vina_gpu:autobuild-${{ github.sha }} - cache-from: type=registry,ref=${{ secrets.DPLC_REGISTRY }}/dplc/vina_gpu:latest - cache-to: type=inline - - send_email: - name: send email to inform vina-gpu group members - runs-on: ubuntu-latest - needs: [ docker_auto_build ] - steps: - - name: send email - uses: dawidd6/action-send-mail@v3 - with: - server_address: smtp.feishu.cn - server_port: 465 - username: ${{ secrets.ZH_MAILUSERNAME }} - password: ${{ secrets.ZH_MAILPASSWORD }} - subject: Auto Build For Vina-GPU - body: ${{ secrets.DPLC_REGISTRY }}/dplc/vina_gpu:autobuild-${{ github.sha }} - to: ${{ secrets.VINAGPU_MAIL_RECEIVER_LIST }} - from: GitHub Actions - content_type: text From ff0548e85aea6763334df8952e18c2791bf2bd10 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Mon, 26 Feb 2024 17:19:18 +0800 Subject: [PATCH 38/47] update issue template for bug report (#34) --- .github/ISSUE_TEMPLATE/bug_report.md | 26 ----------- .github/ISSUE_TEMPLATE/bug_report.yml | 56 +++++++++++++++++++++++ .github/ISSUE_TEMPLATE/feature_request.md | 2 +- 3 files changed, 57 insertions(+), 27 deletions(-) delete mode 100644 .github/ISSUE_TEMPLATE/bug_report.md create mode 100644 .github/ISSUE_TEMPLATE/bug_report.yml diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md deleted file mode 100644 index e0d28a6d..00000000 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ /dev/null @@ -1,26 +0,0 @@ ---- -name: Bug report -about: Create a report to help us improve -title: '' -labels: bug -assignees: '' - ---- - -**Describe the bug** -A clear and concise description of what the bug is. - -**To Reproduce** -Steps to reproduce the behavior. -Please provide necessary information including input file, running commands, error log, etc. - -**Expected behavior** -A clear and concise description of what you expected to happen. - -**Environment (please complete the following information):** - - CUDA version - - GPU model - - Uni-Dock version - -**Additional context** -Add any other context about the problem here. diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml new file mode 100644 index 00000000..6adf21b8 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -0,0 +1,56 @@ +name: Bug Report +description: Create a report to help us improve +labels: [bug] +assignees: ["ysyecust"] +body: + - type: textarea + attributes: + label: Describe the bug + description: | + A clear and concise description of what the bug is. The bug may results in: + - abnormal interruption of the program, + - systematic or randomized numerical error, or + - relatively low efficiency. + placeholder: | + Example: Uni-Dock crashed with the following error message ... + validations: + required: true + + - type: textarea + attributes: + label: Expected behavior + description: | + A clear and concise description of what you expected to happen. + placeholder: | + Example: Uni-Dock should output the result as ... + + - type: textarea + attributes: + label: To Reproduce + description: | + Steps to reproduce the behavior. + Please provide necessary information including input file, running commands, error log, etc. + It is strongly recommended to attach your input files here for the developers to reproduce the bug. + placeholder: | + Example: + 1. Build Uni-Dock + 2. Run the following command ... + + - type: textarea + attributes: + label: Environment + description: | + - CUDA version + - GPU model + - Uni-Dock version + placeholder: | + Example: + - CUDA 12.2.0 + - GPU: NVIDIA A100 + - Uni-Dock on commit: 9ad06c4 + + - type: textarea + attributes: + label: Additional Context + description: | + Add any other context about the problem here. diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md index 19f88137..057f990c 100644 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -1,7 +1,7 @@ --- name: Feature request about: Suggest an idea for this project -title: '' +title: 'Feature Request: ' labels: enhancement assignees: '' From 7a3154670dc417dde92a21ce9bc338166b9b6596 Mon Sep 17 00:00:00 2001 From: Yuan Yannan Date: Mon, 26 Feb 2024 17:33:11 +0800 Subject: [PATCH 39/47] fix:tool dockerfile --- unidock_tools/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile index 8b7503a9..b4225d34 100644 --- a/unidock_tools/Dockerfile +++ b/unidock_tools/Dockerfile @@ -25,7 +25,7 @@ RUN mamba create -y -n mgltools mgltools autogrid -c bioconda ENV PATH $PATH:/opt/conda/envs/mgltools/bin RUN pip install tqdm -COPY ./unidock_tools /opt/unidock_tools +COPY . /opt/unidock_tools RUN cd /opt/unidock_tools && \ pip install . && \ rm -r /opt/unidock_tools \ No newline at end of file From e22598cb5dbeb0adc620ea71523c7f38d00592c4 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Mon, 26 Feb 2024 17:41:38 +0800 Subject: [PATCH 40/47] Set `wget --quiet` in Dockerfile --- unidock_tools/Dockerfile | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile index b4225d34..e6d0c146 100644 --- a/unidock_tools/Dockerfile +++ b/unidock_tools/Dockerfile @@ -9,13 +9,13 @@ ENV DEBIAN_FRONTEND noninteractive RUN apt-get clean && apt-get update \ && apt-get install -y build-essential zip unzip vim git wget -RUN wget -O conda.sh \ +RUN wget --quiet -O conda.sh \ https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh \ && bash conda.sh -b -p /opt/conda \ && rm conda.sh ENV PATH /opt/conda/bin:$PATH -RUN wget -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/download/v1.1.0/CDPKit-1.1.0-Linux-x86_64.sh && \ +RUN wget --quiet -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/download/v1.1.0/CDPKit-1.1.0-Linux-x86_64.sh && \ echo y | bash CDPKit.sh --cpack_skip_license --include-subdir && \ rm CDPKit.sh @@ -28,4 +28,4 @@ RUN pip install tqdm COPY . /opt/unidock_tools RUN cd /opt/unidock_tools && \ pip install . && \ - rm -r /opt/unidock_tools \ No newline at end of file + rm -r /opt/unidock_tools From 13ca15a68596a19fd8323975da008c5a4ab8e7d9 Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 26 Feb 2024 21:13:11 +0800 Subject: [PATCH 41/47] Update MAX_NUM_OF_LIG_TORSION and MAX_NUM_OF_ATOMS constants --- unidock/src/cuda/kernel.h | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 34bd7e5d..ad79a599 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -22,10 +22,10 @@ void check(T result, char const *const func, const char *const file, int const l MAX_M_DATA_MI *MAX_M_DATA_MJ *MAX_M_DATA_MK *MAX_NUM_OF_EVERY_M_DATA_ELEMENT // kernel2 macros -#define MAX_NUM_OF_LIG_TORSION 16 +#define MAX_NUM_OF_LIG_TORSION 36 #define MAX_NUM_OF_FLEX_TORSION 1 #define MAX_NUM_OF_RIGID 24 -#define MAX_NUM_OF_ATOMS 80 +#define MAX_NUM_OF_ATOMS 120 #define SIZE_OF_MOLEC_STRUC \ ((3 + 4 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)) #define SIZE_OF_CHANGE_STRUC \ @@ -96,7 +96,7 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct SmallConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 10; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 8; static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; @@ -132,7 +132,7 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct MediumConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 12; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 18; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 12; static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; @@ -168,7 +168,7 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct LargeConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 24; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 14; static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; @@ -204,10 +204,10 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct ExtraLargeConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 36; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 24; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 100; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 120; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = From 3a5c10e2f22488322dfe3b815e094ce3190d880a Mon Sep 17 00:00:00 2001 From: ShaoyiYang Date: Tue, 27 Feb 2024 14:06:05 +0800 Subject: [PATCH 42/47] Update MAX_NUM_OF_ATOMS_ constant values --- unidock/src/cuda/kernel.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 34bd7e5d..5c95fb23 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -135,7 +135,7 @@ struct MediumConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 12; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 12; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 100; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -171,7 +171,7 @@ struct LargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 14; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 100; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -207,7 +207,7 @@ struct ExtraLargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 24; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 100; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 120; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = From 9a8558591d6123c1246d16306aee88e3d99ef55f Mon Sep 17 00:00:00 2001 From: YANG SHAOYI <34128364+ysyecust@users.noreply.github.com> Date: Tue, 27 Feb 2024 19:27:24 +0800 Subject: [PATCH 43/47] Update kernel.h --- unidock/src/cuda/kernel.h | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index c678034e..ddd27df2 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -22,10 +22,10 @@ void check(T result, char const *const func, const char *const file, int const l MAX_M_DATA_MI *MAX_M_DATA_MJ *MAX_M_DATA_MK *MAX_NUM_OF_EVERY_M_DATA_ELEMENT // kernel2 macros -#define MAX_NUM_OF_LIG_TORSION 36 +#define MAX_NUM_OF_LIG_TORSION 48 #define MAX_NUM_OF_FLEX_TORSION 1 #define MAX_NUM_OF_RIGID 24 -#define MAX_NUM_OF_ATOMS 120 +#define MAX_NUM_OF_ATOMS 150 #define SIZE_OF_MOLEC_STRUC \ ((3 + 4 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)) #define SIZE_OF_CHANGE_STRUC \ @@ -204,10 +204,10 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct ExtraLargeConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 36; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 48; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; -static constexpr size_t MAX_NUM_OF_RIGID_ = 24; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 120; +static constexpr size_t MAX_NUM_OF_RIGID_ = 48; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 150; static constexpr size_t SIZE_OF_MOLEC_STRUC_ = ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -545,4 +545,4 @@ struct pot_cuda_t_{ float ptmp[Config::MAX_NUM_OF_RIGID_][3]; float p[Config::MAX_NUM_OF_RIGID_][3]; float o[Config::MAX_NUM_OF_RIGID_][3]; -} ; \ No newline at end of file +} ; From 74d2a7766eff538378303373badfe6afeb341c61 Mon Sep 17 00:00:00 2001 From: dp-yuanyn <139571209+dp-yuanyn@users.noreply.github.com> Date: Wed, 28 Feb 2024 19:58:04 +0800 Subject: [PATCH 44/47] doc: update unidock_tools README (#42) * doc:tool readme 1 * update unidocktools readme * update readme --------- Co-authored-by: Yuan Yannan --- unidock_tools/MCDOCK.md | 121 ++++++++++++++++++ unidock_tools/README.md | 94 +++++++++----- .../application/{ligprep.py => ligandprep.py} | 0 .../unidock_tools/application/mcdock.py | 2 +- .../{pdb2pdbqt.py => proteinprep.py} | 0 .../{unidock.py => unidock_pipeline.py} | 0 6 files changed, 186 insertions(+), 31 deletions(-) create mode 100644 unidock_tools/MCDOCK.md rename unidock_tools/unidock_tools/application/{ligprep.py => ligandprep.py} (100%) rename unidock_tools/unidock_tools/application/{pdb2pdbqt.py => proteinprep.py} (100%) rename unidock_tools/unidock_tools/application/{unidock.py => unidock_pipeline.py} (100%) diff --git a/unidock_tools/MCDOCK.md b/unidock_tools/MCDOCK.md new file mode 100644 index 00000000..93da6817 --- /dev/null +++ b/unidock_tools/MCDOCK.md @@ -0,0 +1,121 @@ +# Multi-Conformation Docking + +## Introduction +Traditional molecular docking methods typically involve positioning the ligand molecule within the binding pocket of the target protein and then sampling its rotations, translations, and torsions of rotatable bonds to identify the optimal binding pose. +However, due to computational resource constraints and the vast search space resulting from 3D continuity, these methods often assess only a subset of possible conformational combinations. +Consequently, this can lead to suboptimal docking results in some protein-ligand complex systems. + +***Multi-Conformation Docking (mcdock)*** addresses this limitation by advancing the conformational search process into the molecule preparation phase, thereby artificially ensuring a more comprehensive coverage of the search space in an attempt to enhance the reliability of molecular docking. +It consists of three steps: optional ***Conformation Generation***, ***Rigid Docking***, and ***Local Refinement***. + +***Advantages of MultiConfDock*** + +1. **Comprehensive Conformation Generation**: `confgen` can rapidly generate a diverse array of low-energy conformations, ensuring that the search space encompasses as many ligand conformations as possible, increasing the likelihood of identifying suitable binding poses. + +2. **Efficient Rigid Docking**: The method is capable of swiftly evaluating a vast number of ligand conformations for their relative positions and orientations within the protein's binding pocket, ensuring a thorough coverage of the search space for each ligand conformation. + +3. **Refined Local Refinement**: MultiConfDock allows for minor local movements of the ligand to fine-tune the docking pose, ensuring that each binding pose is at a locally optimized structure. + +This workflow is not only efficient but also powerful in predicting the optimal protein-ligand binding complexes. + +## Description +***Conformation Generation***: This is the optional zeroth step in the MultiConfDock process. In this phase, MultiConfDock generates multiple conformations of the ligand. This is achieved using a conformation generation algorithm known as ConfGen. ConfGen employs `CDPKit` that can efficiently generate a large number of ligand conformations. This step is optional, and if the user already has the conformations of the ligand, he can skip this step. + +***Rigid Docking***: The first step in the process is RigidDock. In this phase, MultiConfDock performs a rigid docking of each ligand conformation against the target protein. This means that the ligand and the protein are treated as rigid bodies, and only their relative positions and orientations change. This step is computationally efficient and allows MultiConfDock to quickly evaluate a large number of ligand conformations. + +***Local Refinement***: After the RigidDock phase, MultiConfDock proceeds to the LocalRefine step. In this phase, the top scoring conformations from the RigidDock step are selected, and a local refinement is performed. This involves allowing small, local movements of the ligand and the protein to fine-tune the docking pose. This step is more computationally intensive, but it is applied only to a subset of the initial conformations, making the process efficient. + +By combining these steps, MultiConfDock can efficiently identify the optimal protein-ligand binding complexes. This makes it a powerful tool for researchers in the field of drug design. + +## Installation + +### 1. Install from Source + +To use mcdock, you need to install the following dependencies: + +- [Uni-Dock Tools Dependencies](./README.md#dependency) +- [CDPKit](https://github.com/molinfo-vienna/CDPKit) or [OpenBabel](https://github.com/openbabel/openbabel) + +Once you have installed the dependencies, install Uni-Dock Tools by + +`pip install .` + +Then, you can run mcdock by the following command: + +`unidocktools mcdock ...` + +### 2. Use by Docker +We also provide docker image to run MultiConfDock + +1. **Pull from DockerHub**: You can pull the docker image from docker hub using the following command: + + ```shellscript + docker pull dptechnology/unidock_tools + ``` + +3. **Run mcdock by docker image**: + + ```shellscript + docker run --gpus 0 -it -v $(pwd):/workspace dptechnology:unidock_tools cd /workspace && unidocktools mcdock ... + ``` + + +## Usage +Once you have MultiConfDock installed, you can use it to perform multi-conformation ligand docking. Here's a basic example of how to use MultiConfDock: + + unidocktools mcdock -r -l -sd savedir -cx -cy -cz --gen_conf + + + +## Parameters +MultiConfDock is controlled via several command-line parameters. +```shell +mcdock --help +``` +Here's a brief overview: + +### Required Arguments + +- `-r, --receptor`: Path to the receptor file in PDBQT format. +- `-l, --ligands`: Path to the ligand file in SDF format. For multiple files, separate them by commas. +- `-i, --ligand_index`: A text file containing the path of ligand files in sdf format. + +### ConfGen Arguments +- `-g, --gen_conf`: Whether to generate conformers for the ligands (default: False). +- `-n, --max_num_confs_per_ligand`: Maximum number of conformers to generate for each ligand (default: 1000). +- `-m, --min_rmsd`: Minimum RMSD for output conformer selection (default: 0.5000, must be >= 0, 0 disables RMSD checking). + +### Docking Box Parameters + +- `-cx, --center_x`: X-coordinate of the docking box center. +- `-cy, --center_y`: Y-coordinate of the docking box center. +- `-cz, --center_z`: Z-coordinate of the docking box center. +- `-sx, --size_x`: Width of the docking box in the X direction (default: 22.5). +- `-sy, --size_y`: Width of the docking box in the Y direction (default: 22.5). +- `-sz, --size_z`: Width of the docking box in the Z direction (default: 22.5). + +### Directory + +- `-wd, --workdir`: Working directory (default: 'MultiConfDock'). +- `-sd, --savedir`: Save directory (default: 'MultiConfDock-Result'). +- `-bs, --batch_size`: Batch size for mcdock (default: 20). + +### Rigid Docking Parameters + +- `-sf_rd, --scoring_function_rigid_docking`: Scoring function used in rigid docking (default: 'vina'). +- `-ex_rd, --exhaustiveness_rigid_docking`: exhaustiveness used in rigid docking (default: 128). +- `-ms_rd, --max_step_rigid_docking`: maxstep used in rigid docking (default: 20) +- `-nm_rd, --num_modes_rigid_docking`: Number of modes used in rigid docking (default: 3). +- `-rs_rd, --refine_step_rigid_docking`: Refine step used in rigid docking (default: 3). +- `-topn_rd, --topn_rigid_docking`: Top N results used in rigid docking (default: 100). + +### Local Refine Parameters + +- `-sf_lr, --scoring_function_local_refine`: Scoring function used in local refine (default: 'vina'). +- `-ex_lr, --exhaustiveness_local_refine`: exhaustiveness used in local refine (default: 32) +- `-ms_lr, --max_step_local_refine`: maxstep used in local refine (default: 40) +- `-nm_lr, --num_modes_local_refine`: Number of modes used in local refine (default: 1). +- `-rs_lr, --refine_step_local_refine`: Refine step used in local refine (default: 5). +- `-topn_lr, --topn_local_refine`: Top N results used in local refine (default: 1). + +These parameters allow you to control the behavior of MultiConfDock and customize it to suit your specific needs. \ No newline at end of file diff --git a/unidock_tools/README.md b/unidock_tools/README.md index 47e7afd6..22d0302f 100644 --- a/unidock_tools/README.md +++ b/unidock_tools/README.md @@ -1,60 +1,94 @@ # Introduction -To make Uni-Dock more user-friendly and compatible with more ligand input formats and scoring functions, we have introduced **UniDockTools**. -Now, UniDockTools has two new functions: +Based on Uni-Dock, we have developed several user-friendly and enhanced applications in **Uni-Dock Tools**. +Main features are: -- support SDF format +- Individual receptor and ligand preparation applications - UniDockTools has a built-in molecular preparation function, so users can use the original SDF files as the input for ligand files, provided that the compound structures in the original SDF files are reasonable. +- End-to-End Uni-Dock pipeline starting from common formats receptor and ligands -- support gnina CNNscores - - Gnina CNNscores is a scoring function known for its outstanding screening performance. UniDockTools offers a workflow for Uni-Dock to generate ligand conformations and subsequently re-score them using Gnina CNNscores. +- Multi-Conformation Docking (mcdock): See [MCDock Introduction](./MCDOCK.md#introduction) # Installation -## 1. Install Uni-Dock and UniDockTools +## Dependency + +- Uni-Dock +- Python >= 3.6 +- RDKit +- networkx +- MGLTools, if you want to use AD4 scoring function in Uni-Dock +- mcdock dependencies, see [MCDock Installation](./MCDOCK.md#installation) + +## Install + +- ```pip install .``` + +## Docker + + We provide docker image with all the dependencies installed. You can pull the docker image from the following link: + +```docker pull dptechnology:unidocktools``` + +And run the docker container using the following command: + +```docker run --gpus 0 -it -v $(pwd):/workpsace unidocktools:v1.0.0 cd /workspace && ``` -To install UniDock, please follow [Uni-Dock installation docs](../unidock/README.md). +# Applications -To install UniDockTools, please execute the following command in `Uni-Dock/unidock_tools` directory: +## 1. ProteinPrep -```python setup.py install``` +Prepare and Convert PDB-format receptor protein into PDBQT format -## 2. Install MGLTools +`unidocktools proteinprep -r -o ` -If you want ro run Uni-Dock with receptor in PDB format, you need to install `mgltools`. Please use the command below: +## 2. LigandPrep -```conda create -n mgltools mgltools -c bioconda``` +Prepare ligands to be used in Uni-Dock -## 3. Install gnina +`unidocktools ligandprep -l -sd -bs ` -If you want to use gnina CNNscores to rescore docking poses, you should install gnina. +or write a list of ligand files in a text file and use the following command: -- binary -install gnina by download binary file from [gnina's release page](https://github.com/gnina/gnina/releases) -- source code -install gnina from source code according to [gnina installation document](https://github.com/gnina/gnina#installation) +`unidocktools ligandprep -i -sd ` -# Usage +## 3. Uni-Dock Pipeline -By installing UniDockTools, you have obtained an executable file called **Unidock** (note the capitalized U), which you can use just like running **unidock**. +End-to-End pipeline to run Uni-Dock with common-format receptor and ligands -## Input ligands with origin sdf format +`unidocktools unidock_pipeline -r -l -sd -cx -cy -cz ` -`Unidock --receptor receptor.pdbqt --gpu_batch ligand1.sdf ligand2.sdf --center_x 9 --center_y -5 --center_z -5 --size_x 20 --size_y 20 --size_z 20 --search_mode balance --dir .` +### Parameters -## Use gnina CNNscores to rescore docking poses +#### IO Parameters +- `-r, --receptor`: Path to the receptor file in PDBQT format. +- `-l, --ligands`: Path to the ligand file in SDF format. For multiple files, separate them by commas. +- `-i, --ligand_index`: A text file containing the path of ligand files in sdf format. +- `-sd, --savedir`: Save directory (default: 'unidock_results'). -`Unidock --receptor receptor.pdbqt --gpu_batch ligand1.sdf ligand2.sdf --scoring gnina --center_x 9 --center_y -5 --center_z -5 --size_x 20 --size_y 20 --size_z 20 --search_mode balance --dir .` +#### Pocket Parameters +- `-cx, --center_x`: X-coordinate of the docking box center. +- `-cy, --center_y`: Y-coordinate of the docking box center. +- `-cz, --center_z`: Z-coordinate of the docking box center. +- `-sx, --size_x`: Width of the docking box in the X direction (default: 22.5). +- `-sy, --size_y`: Width of the docking box in the Y direction (default: 22.5). +- `-sz, --size_z`: Width of the docking box in the Z direction (default: 22.5). -## Use ligands structure as bias +#### Docking Parameters +- `-sf, --scoring_function`: Scoring function (default: 'vina'). +- `-ex, --exhaustiveness`: exhaustiveness (default: 128). +- `-ms, --max_step`: max_step (default: 20) +- `-nm, --num_modes`: Number of poses to output (default: 3). +- `-rs, --refine_step`: Refine step (default: 3). +- `-topn, --topn`: Top N pose results to keep (default: 100). -`Unidock --receptor receptor.pdbqt --gpu_batch ligand1.sdf ligand2.sdf --reference ref1.sdf ref2.sdf --scoring gnina --center_x 9 --center_y -5 --center_z -5 --size_x 20 --size_y 20 --size_z 20 --search_mode balance --dir . ` +#### Others +- `-wd, --workdir`: Working directory (default: 'unidock_workdir'). +- `-bs, --batch_size`: Batch size (default: 20). -## Other usage +## 4. Multi-Conformation Docking (mcdock) - To lower users' learning cost, the other usage methods of **Unidock** remain consistent with the usage of **unidock**. +See [MCDock Usage](./MCDOCK.md#usage) # License diff --git a/unidock_tools/unidock_tools/application/ligprep.py b/unidock_tools/unidock_tools/application/ligandprep.py similarity index 100% rename from unidock_tools/unidock_tools/application/ligprep.py rename to unidock_tools/unidock_tools/application/ligandprep.py diff --git a/unidock_tools/unidock_tools/application/mcdock.py b/unidock_tools/unidock_tools/application/mcdock.py index 9a960796..ae2a3ed3 100644 --- a/unidock_tools/unidock_tools/application/mcdock.py +++ b/unidock_tools/unidock_tools/application/mcdock.py @@ -8,7 +8,7 @@ from unidock_tools.utils import time_logger, randstr from unidock_tools.modules.confgen import generate_conf -from .unidock import UniDock +from .unidock_pipeline import UniDock class MultiConfDock(UniDock): diff --git a/unidock_tools/unidock_tools/application/pdb2pdbqt.py b/unidock_tools/unidock_tools/application/proteinprep.py similarity index 100% rename from unidock_tools/unidock_tools/application/pdb2pdbqt.py rename to unidock_tools/unidock_tools/application/proteinprep.py diff --git a/unidock_tools/unidock_tools/application/unidock.py b/unidock_tools/unidock_tools/application/unidock_pipeline.py similarity index 100% rename from unidock_tools/unidock_tools/application/unidock.py rename to unidock_tools/unidock_tools/application/unidock_pipeline.py From f7222457162c553e50341e79070a9432b506cbc6 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Wed, 28 Feb 2024 20:20:31 +0800 Subject: [PATCH 45/47] Update Readme Files (#41) * Update readme files * Update README.md * Unify the spelling * Prompt source code access * Update deepmodeling badge * re-organize paragraphs * Remove unidock-tools subtitles --------- Co-authored-by: Yuan Yannan --- .github/CONTRIBUTING.md | 4 +- README.md | 31 +++---------- unidock/README.md | 44 ++++++++++++------- unidock_tools/README.md | 4 +- .../tests/applications/test_ligprep.py | 4 +- .../{test_pdb2pdbqt.py => test_proprep.py} | 4 +- .../tests/applications/test_unidock.py | 6 +-- 7 files changed, 45 insertions(+), 52 deletions(-) rename unidock_tools/tests/applications/{test_pdb2pdbqt.py => test_proprep.py} (75%) diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index ebf182eb..40056fa4 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -11,7 +11,7 @@ Even better, you can submit a Pull Request with a patch. ## Feature requests We highly appreciate your contributions, and would like to help you crafting the changes and making contributions to the community. -If you would like to implement a new feature, please **submit a feature requesting issue with a proposal for your work first**. +If you would like to implement a new feature, please **submit a feature requesting issue with a proposal for your work first**. This help fitting your ideas and work with the development road map well, coordinating our efforts, and avoiding duplication of work. ## Submitting a Pull Request @@ -35,7 +35,7 @@ This help fitting your ideas and work with the development road map well, coordi ``` 5. On GitHub, create a pull request (PR) from your bug-fix branch targeting `dptech-corp/Uni-Dock`. - + 6. After your pull request is merged, you can safely delete your branch and sync the changes from the main (upstream) repository: - Delete the remote branch on GitHub either [through the GitHub web UI](https://docs.github.com/en/repositories/configuring-branches-and-merges-in-your-repository/managing-branches-in-your-repository/deleting-and-restoring-branches-in-a-pull-request#deleting-a-branch-used-for-a-pull-request) or your local shell as follows: diff --git a/README.md b/README.md index 2cd25fe1..6a701127 100644 --- a/README.md +++ b/README.md @@ -3,28 +3,26 @@ Uni-Dock logo [![DeepModeling](https://img.shields.io/badge/DeepModeling-Incubating_Project-blue)](https://github.com/deepmodeling) -## Introduction **Uni-Dock** is a GPU-accelerated molecular docking program developed by DP Technology. It supports various scoring functions including vina, vinardo, and ad4. Uni-Dock achieves more than 1000-fold speed-up on V100 GPU with high-accuracy compared with the AutoDock Vina running in single CPU core. The [paper](https://pubs.acs.org/doi/10.1021/acs.jctc.2c01145) has been accepted by JCTC (doi: 10.1021/acs.jctc.2c01145). -![Runtime performance of Uni-Dock on different GPUs in three modes](./unidock/assets/gpu_speeds.png) +**Uni-Dock** joins the DeepModeling community, a community devoted of AI for science, as an incubating level project. [Learn more about DeepModeling](https://github.com/deepmodeling/community) -Check this [subfolder](./unidock/) for instructions on installing Uni-Dock. +![Runtime performance of Uni-Dock on different GPUs in three modes](./unidock/assets/gpu_speeds.png) -**Uni-Dock** joins the DeepModeling community, a community devoted of AI for science, as an incubating level project. To learn more about the DeepModeling community, see the [introduction of community](https://github.com/deepmodeling/community). -## UniDockTools +Please check [`unidock` folder](./unidock/) for installing instructions, source codes, and usage. -**UniDockTools** is a python package developed to handle the inputs and outputs of Uni-Dock. -In the future, UniDockTools will support more input formats and scoring functions. We hope it could be an easy-to-use virtual screening workflow for all users. +**Uni-Dock Tools** is a Python package developed to handle the inputs and outputs of Uni-Dock. +It is committed to support more input formats and scoring functions. We hope it could be an easy-to-use virtual screening workflow for users with diversed backgrounds. -Check this [subfolder](./unidock_tools/) for more details. +Please check [`unidock_tools` folder](./unidock_tools/) for installing instructions, source codes, and usage. ## Changelog - 2023-08-21: Upload source codes of Uni-Dock. -- 2023-08-14: Add unidock_tools to support SDF format input for vina and vinardo scoring functions. +- 2023-08-14: Add Uni-Dock Tools to support SDF format input for vina and vinardo scoring functions. ## Citation @@ -34,18 +32,3 @@ Yu, Y., Cai, C., Wang, J., Bo, Z., Zhu, Z., & Zheng, H. (2023). Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.2c01145 - -Tang, S., Chen, R., Lin, M., Lin, Q., Zhu, Y., Ding, J., ... & Wu, J. (2022). -Accelerating autodock vina with gpus. Molecules, 27(9), 3041. -DOI 10.3390/molecules27093041 - -J. Eberhardt, D. Santos-Martins, A. F. Tillack, and S. Forli -AutoDock Vina 1.2.0: New Docking Methods, Expanded Force -Field, and Python Bindings, J. Chem. Inf. Model. (2021) -DOI 10.1021/acs.jcim.1c00203 - -O. Trott, A. J. Olson, -AutoDock Vina: improving the speed and accuracy of docking -with a new scoring function, efficient optimization and -multithreading, J. Comp. Chem. (2010) -DOI 10.1002/jcc.21334 diff --git a/unidock/README.md b/unidock/README.md index 558ea57a..438469f3 100644 --- a/unidock/README.md +++ b/unidock/README.md @@ -7,20 +7,6 @@ The [paper](https://pubs.acs.org/doi/10.1021/acs.jctc.2c01145) has been accepted ![Runtime performance of Uni-Dock on different GPUs in three modes](assets/gpu_speeds.png) -## Changelog - -- 2023-08-14: Add `unidock_tools` to support SDF format input for vina and vinardo scoring functions. - -## License - -This project is licensed under the terms of the GNU Lesser General Public License v3.0. See [LICENSE](./LICENSE) for details. - -Developed by [DP Technology](https://dp.tech/en), [Hermite®](https://dp.tech/en/product/hermite) is a new-generation drug computing design platform which integrates artificial intelligence, physical modeling and high-performance computing to provide a one-stop computing solution for preclinical drug research and development. It integrates the features of Uni-Dock, along with virtual screening workflow for an efficient drug discovery process. - -Uni-Dock is now available on the new-generation drug computing design platform [Hermite®](https://dp.tech/en/product/hermite) for ultralarge virtual screening. - -For further cooperations on developing Uni-Dock and trying out Hermite®, please contact us at . - ## Installation Uni-Dock officially supports NVIDIA GPUs with [compute capability](https://en.wikipedia.org/wiki/CUDA#GPUs_supported) >= 7.0 on Linux platform. @@ -57,7 +43,7 @@ The performance is not guaranteed on legacy GPU models. To build Uni-Dock with a # Otherwise, prepend the building directory to your `PATH` environment variable. ``` -code foramt +To format codes if changes are made: ```shell cd ./build/ @@ -195,9 +181,33 @@ python run_dock.py If you want to use search mode presets, specify the parameter `search_mode` in `config.json` and delete `nt` and `ns` in `config.json`. -## Bug Report +## Contributing + +We warmly welcome contributions from the open source community. Your bug reports, feature requests, and pull requests helps Uni-Dock improve. + +Please submit bug reports and feature requests to the Github [issue tracker](https://github.com/dptech-corp/Uni-Dock/issues/new/choose). -Please report bugs to [Issues](https://github.com/dptech-corp/Uni-Dock/issues) page. +If you would like to improve the codes, please refer to the [contributing guide](../.github/CONTRIBUTING.md) for details. + +## Changelog + +Major changes are documented. For the detailed changes, please refer to the commit history. + +### v1.1 + +- Optimize 1:1 ligand docking. +- Optimize Monte-Carlo simulation speed. +- Generate compute kernels for various ligands sizes. + +## License + +This project is licensed under the terms of the GNU Lesser General Public License v3.0. See [LICENSE](./LICENSE) for details. + +Developed by [DP Technology](https://dp.tech/en), [Hermite®](https://dp.tech/en/product/hermite) is a new-generation drug computing design platform which integrates artificial intelligence, physical modeling and high-performance computing to provide a one-stop computing solution for preclinical drug research and development. It integrates the features of Uni-Dock, along with virtual screening workflow for an efficient drug discovery process. + +Uni-Dock is now available on the new-generation drug computing design platform [Hermite®](https://dp.tech/en/product/hermite) for ultralarge virtual screening. + +For further cooperations on developing Uni-Dock and trying out Hermite®, please contact us at . ## Ackowledgement diff --git a/unidock_tools/README.md b/unidock_tools/README.md index 22d0302f..da15a80d 100644 --- a/unidock_tools/README.md +++ b/unidock_tools/README.md @@ -13,7 +13,7 @@ Main features are: ## Dependency -- Uni-Dock +- [Uni-Dock](../unidock/README.md#installation) - Python >= 3.6 - RDKit - networkx @@ -92,4 +92,4 @@ See [MCDock Usage](./MCDOCK.md#usage) # License -This project is licensed under the terms of Apache license 2.0. See [LICENSE](./LICENSE) for additional details. +This project is licensed under the terms of Apache license 2.0. See [LICENSE](./LICENSE) for additional details. \ No newline at end of file diff --git a/unidock_tools/tests/applications/test_ligprep.py b/unidock_tools/tests/applications/test_ligprep.py index fba62f12..08d42eba 100644 --- a/unidock_tools/tests/applications/test_ligprep.py +++ b/unidock_tools/tests/applications/test_ligprep.py @@ -12,7 +12,7 @@ def input_ligand(): def test_ligprep_app_ligand_file(input_ligand): results_dir = "prepared_ligands" - cmd = f"unidocktools ligprep -l {input_ligand} -sd {results_dir}" + cmd = f"unidocktools ligandprep -l {input_ligand} -sd {results_dir}" print(cmd) resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") print(resp.stdout) @@ -25,7 +25,7 @@ def test_ligprep_app_ligand_index(input_ligand): with open(index_file, "w") as f: f.write(input_ligand) results_dir = "prepared_ligands" - cmd = f"unidocktools ligprep -i {index_file} -sd {results_dir}" + cmd = f"unidocktools ligandprep -i {index_file} -sd {results_dir}" print(cmd) resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") print(resp.stdout) diff --git a/unidock_tools/tests/applications/test_pdb2pdbqt.py b/unidock_tools/tests/applications/test_proprep.py similarity index 75% rename from unidock_tools/tests/applications/test_pdb2pdbqt.py rename to unidock_tools/tests/applications/test_proprep.py index 8bf9982e..66977be5 100644 --- a/unidock_tools/tests/applications/test_pdb2pdbqt.py +++ b/unidock_tools/tests/applications/test_proprep.py @@ -11,9 +11,9 @@ def pdb_file(): def test_pdb2pdbqt_app(pdb_file): pdbqt_file = "protein.pdbqt" - cmd = f"unidocktools pdb2pdbqt -r {pdb_file} -o {pdbqt_file}" + cmd = f"unidocktools proteinprep -r {pdb_file} -o {pdbqt_file}" print(cmd) resp = subprocess.run(cmd, shell=True, capture_output=True, encoding="utf-8") print(resp.stdout) - assert resp.returncode==0, f"run pdb2pdbqt app err:\n{resp.stderr}" + assert resp.returncode==0, f"run proteinprep app err:\n{resp.stderr}" Path(pdbqt_file).unlink(missing_ok=True) \ No newline at end of file diff --git a/unidock_tools/tests/applications/test_unidock.py b/unidock_tools/tests/applications/test_unidock.py index b8fd44c2..9f49f1fb 100644 --- a/unidock_tools/tests/applications/test_unidock.py +++ b/unidock_tools/tests/applications/test_unidock.py @@ -33,7 +33,7 @@ def read_scores(sdf_file, score_name): def test_unidock_pipeline_default(receptor, ligand, pocket): results_dir = "unidock_results" - cmd = f"unidocktools unidock -r {receptor} -l {ligand} -sd {results_dir} \ + cmd = f"unidocktools unidock_pipeline -r {receptor} -l {ligand} -sd {results_dir} \ -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ -sf vina -nm 1" print(cmd) @@ -55,7 +55,7 @@ def test_unidock_pipeline_ligand_index(receptor, ligand, pocket): with open(index_file, "w") as f: f.write(str(ligand)) results_dir = "unidock_results_input_index" - cmd = f"unidocktools unidock -r {receptor} -i {index_file} -sd {results_dir} \ + cmd = f"unidocktools unidock_pipeline -r {receptor} -i {index_file} -sd {results_dir} \ -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ -sf vina -nm 1" print(cmd) @@ -95,7 +95,7 @@ def test_unidock_pipeline_ligand_index(receptor, ligand, pocket): def test_unidock_pipeline_multi_pose(receptor, ligand, pocket): results_dir = "unidock_results_multi_pose" - cmd = f"unidocktools unidock -r {receptor} -l {ligand} -sd {results_dir} \ + cmd = f"unidocktools unidock_pipeline -r {receptor} -l {ligand} -sd {results_dir} \ -cx {pocket[0]} -cy {pocket[1]} -cz {pocket[2]} -sx {pocket[3]} -sy {pocket[4]} -sz {pocket[5]} \ -sf vina -nm 4" print(cmd) From 1bec259e2cdb191f97e82a083095e4ea1e0327b0 Mon Sep 17 00:00:00 2001 From: dp-yuanyn <139571209+dp-yuanyn@users.noreply.github.com> Date: Thu, 29 Feb 2024 00:57:37 +0800 Subject: [PATCH 46/47] doc:update unidock new bm test result images (#43) --- README.md | 6 ++++-- unidock/README.md | 5 +++-- unidock/assets/1.1_docking_box.png | Bin 0 -> 152003 bytes unidock/assets/1.1_vs_bar.png | Bin 0 -> 100381 bytes 4 files changed, 7 insertions(+), 4 deletions(-) create mode 100644 unidock/assets/1.1_docking_box.png create mode 100644 unidock/assets/1.1_vs_bar.png diff --git a/README.md b/README.md index 6a701127..c6e515b0 100644 --- a/README.md +++ b/README.md @@ -5,12 +5,13 @@ [![DeepModeling](https://img.shields.io/badge/DeepModeling-Incubating_Project-blue)](https://github.com/deepmodeling) **Uni-Dock** is a GPU-accelerated molecular docking program developed by DP Technology. -It supports various scoring functions including vina, vinardo, and ad4. Uni-Dock achieves more than 1000-fold speed-up on V100 GPU with high-accuracy compared with the AutoDock Vina running in single CPU core. +It supports various scoring functions including vina, vinardo, and ad4. Uni-Dock achieves more than 2000-fold speed-up on V100 GPU with high-accuracy compared with the AutoDock Vina running in single CPU core. The [paper](https://pubs.acs.org/doi/10.1021/acs.jctc.2c01145) has been accepted by JCTC (doi: 10.1021/acs.jctc.2c01145). **Uni-Dock** joins the DeepModeling community, a community devoted of AI for science, as an incubating level project. [Learn more about DeepModeling](https://github.com/deepmodeling/community) -![Runtime performance of Uni-Dock on different GPUs in three modes](./unidock/assets/gpu_speeds.png) +![Runtime docking performance of Uni-Dock on different GPUs in three modes](./unidock/assets/1.1_docking_box.png) +![Runtime vs performance of Uni-Dock on different GPUs in three modes](./unidock/assets/1.1_vs_bar.png) Please check [`unidock` folder](./unidock/) for installing instructions, source codes, and usage. @@ -21,6 +22,7 @@ Please check [`unidock_tools` folder](./unidock_tools/) for installing instructi ## Changelog +- 2024-02-29: Release [Uni-Dock v1.1](./unidock/README.md#changelog) and [Uni-Dock Tools](./unidock_tools/README.md). - 2023-08-21: Upload source codes of Uni-Dock. - 2023-08-14: Add Uni-Dock Tools to support SDF format input for vina and vinardo scoring functions. diff --git a/unidock/README.md b/unidock/README.md index 438469f3..81d186f9 100644 --- a/unidock/README.md +++ b/unidock/README.md @@ -2,10 +2,11 @@ Uni-Dock is a GPU-accelerated molecular docking program developed by DP Technology. It supports various scoring functions including vina, vinardo, and ad4. -Uni-Dock achieves more than 1000-fold speed-up on V100 GPU with high-accuracy compared with the AutoDock Vina running in single CPU core. +Uni-Dock achieves more than 2000-fold speed-up on V100 GPU with high-accuracy compared with the AutoDock Vina running in single CPU core. 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z@aj*?H`#6H_mThm3y+1nF2S5X?BT4V8~uMx$?k=4Ll|(u-Sp|x4<;B$^#c1#i!WX{ zuL-;Z7zA#KlzzLkAD9TscEdXAIgsZ+NyV!HI5MQ-2`q!(0mq?%+nO~* zWVNn Date: Thu, 29 Feb 2024 14:03:03 +0800 Subject: [PATCH 47/47] Add unit test case (#40) * Add Catch2 unit test * Fix unit test * Add git support in Dockerfile * Add git in CI basic packages * Fix file path in parse_pdqt_test.cpp * Update CMakeLists.txt to link unit_tests with lib and cuda --- .github/workflows/ci_test_unidock.yml | 2 +- unidock/CMakeLists.txt | 19 +- unidock/Dockerfile | 2 +- unidock/src/lib/parse_pdbqt.cpp | 4 +- unidock/src/lib/parse_pdbqt.h | 6 +- unidock/src/main/main.cpp | 2 +- unidock/unittest/ParseTests/def.pdbqt | 1614 +++++++++++++++++ .../unittest/ParseTests/parse_pdqt_test.cpp | 13 + 8 files changed, 1654 insertions(+), 8 deletions(-) create mode 100644 unidock/unittest/ParseTests/def.pdbqt create mode 100644 unidock/unittest/ParseTests/parse_pdqt_test.cpp diff --git a/.github/workflows/ci_test_unidock.yml b/.github/workflows/ci_test_unidock.yml index 38dab8c9..d7cc530f 100644 --- a/.github/workflows/ci_test_unidock.yml +++ b/.github/workflows/ci_test_unidock.yml @@ -20,7 +20,7 @@ jobs: - name: install basic packages run: | apt-get update - apt-get install -y build-essential cmake libboost-all-dev ninja-build + apt-get install -y build-essential cmake libboost-all-dev ninja-build git - if: ${{ env.ACT }} name: Hack container for local development diff --git a/unidock/CMakeLists.txt b/unidock/CMakeLists.txt index e7ac7bd6..7ceec5ab 100644 --- a/unidock/CMakeLists.txt +++ b/unidock/CMakeLists.txt @@ -41,6 +41,15 @@ add_compile_definitions(VERSION="v${PROJECT_VERSION}") find_package(OpenMP REQUIRED) # OpenMP only required in main.cpp find_package(Boost 1.72 REQUIRED COMPONENTS system thread serialization filesystem program_options timer) +Include(FetchContent) + + FetchContent_Declare( + Catch2 + GIT_REPOSITORY https://github.com/catchorg/Catch2.git + GIT_TAG v3.4.0 # or a later release + ) + + FetchContent_MakeAvailable(Catch2) include_directories(${Boost_INCLUDE_DIRS}) include_directories(src/lib src/cuda) add_executable(${VINA_BIN_NAME} src/main/main.cpp) @@ -55,11 +64,19 @@ add_library(lib OBJECT src/lib/ad4cache.cpp src/lib/cache.cpp src/lib/non_cache.cpp src/lib/conf_independent.cpp src/lib/coords.cpp src/lib/grid.cpp src/lib/szv_grid.cpp src/lib/model.cpp src/lib/mutate.cpp src/lib/parallel_mc.cpp src/lib/parse_pdbqt.cpp src/lib/quasi_newton.cpp src/lib/quaternion.cpp src/lib/random.cpp src/lib/utils.cpp src/lib/vina.cpp src/lib/precalculate.h) # src/lib/monte_carlo # set(CMAKE_CURRENT_SOURCE_DIR ${CMAKE_SOURCE_DIR}/src/cuda) +include_directories(${CMAKE_SOURCE_DIR}/unittest) +file(GLOB_RECURSE TEST_SOURCES ${CMAKE_SOURCE_DIR}/unittest/*.cpp ${CMAKE_SOURCE_DIR}/unittest/*.hpp) +add_executable(unit_tests ${TEST_SOURCES}) + + add_library(cuda OBJECT src/lib/monte_carlo.h src/cuda/monte_carlo.cu src/cuda/precalculate.cu) target_link_libraries(${VINA_BIN_NAME} cuda lib) target_include_directories(${VINA_BIN_NAME} PUBLIC ${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES}) # For detecting CUDA memory size install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/${VINA_BIN_NAME} TYPE BIN) - +target_link_libraries(unit_tests Boost::system Boost::thread Boost::serialization Boost::filesystem Boost::program_options Boost::timer) +target_link_libraries(unit_tests OpenMP::OpenMP_CXX) +target_link_libraries(unit_tests lib cuda) +target_link_libraries(unit_tests Catch2::Catch2WithMain) file(GLOB_RECURSE sources CONFIGURE_DEPENDS src/*.cpp src/*.h src/*.cu) set(CLANG_FORMAT clang-format) diff --git a/unidock/Dockerfile b/unidock/Dockerfile index 38787ca0..60716cc4 100644 --- a/unidock/Dockerfile +++ b/unidock/Dockerfile @@ -5,7 +5,7 @@ ARG CUDA_VERSION=12.0.0 FROM nvidia/cuda:${CUDA_VERSION}-devel-ubuntu22.04 RUN apt-get update && apt install -y cmake \ - libboost-system-dev libboost-thread-dev libboost-serialization-dev libboost-filesystem-dev libboost-program-options-dev libboost-timer-dev + libboost-system-dev libboost-thread-dev libboost-serialization-dev libboost-filesystem-dev libboost-program-options-dev libboost-timer-dev git COPY . /opt/unidock diff --git a/unidock/src/lib/parse_pdbqt.cpp b/unidock/src/lib/parse_pdbqt.cpp index b31dff51..8875215c 100644 --- a/unidock/src/lib/parse_pdbqt.cpp +++ b/unidock/src/lib/parse_pdbqt.cpp @@ -157,9 +157,7 @@ struct movable_atom : public atom { } }; -struct rigid { - atomv atoms; -}; + typedef std::vector mav; diff --git a/unidock/src/lib/parse_pdbqt.h b/unidock/src/lib/parse_pdbqt.h index 7272ae54..4e323f59 100644 --- a/unidock/src/lib/parse_pdbqt.h +++ b/unidock/src/lib/parse_pdbqt.h @@ -26,7 +26,9 @@ #include #include "model.h" #include - +struct rigid { + atomv atoms; +}; model parse_receptor_pdbqt(const std::string &rigid = std::string(), const std::string &flex = std::string(), atom_type::t atype = atom_type::XS); // can throw struct_parse_error @@ -47,4 +49,6 @@ model parse_ligand_pdbqt_from_string(const std::string &string_name, atom_type::t atype); // can exit with code EXIT_FAILURE model parse_ligand_pdbqt_from_string_no_failure( const std::string &string_name, atom_type::t atype); // can return empty model as failure +void parse_pdbqt_rigid(const path& name, rigid& r); + #endif diff --git a/unidock/src/main/main.cpp b/unidock/src/main/main.cpp index 2d288f6b..a95f6cb5 100644 --- a/unidock/src/main/main.cpp +++ b/unidock/src/main/main.cpp @@ -177,7 +177,7 @@ int predict_peak_memory(int batch_size, int exhaustiveness, int all_atom2_number // states gpu_memory += (int64_t)(1) * batch_size * exhaustiveness * 64; // sizeof(curandStatePhilox4_32_10_t) - + return gpu_memory / (1024 * 1024); } diff --git a/unidock/unittest/ParseTests/def.pdbqt b/unidock/unittest/ParseTests/def.pdbqt new file mode 100644 index 00000000..c8f00789 --- /dev/null +++ b/unidock/unittest/ParseTests/def.pdbqt @@ -0,0 +1,1614 @@ +ATOM 1 N SER 1 -24.102 41.977 73.078 0.00 0.00 -0.064 N +ATOM 2 HN1 SER 1 -24.590 41.366 73.732 1.00 0.00 0.275 HD +ATOM 3 HN2 SER 1 -23.447 42.598 73.553 1.00 0.00 0.275 HD +ATOM 4 HN3 SER 1 -23.433 41.464 72.503 1.00 0.00 0.275 HD +ATOM 5 CA SER 1 -25.081 42.730 72.252 0.00 0.00 0.297 C +ATOM 6 C SER 1 -25.984 41.779 71.491 0.00 0.00 0.251 C +ATOM 7 O SER 1 -25.679 40.596 71.347 0.00 0.00 -0.271 OA +ATOM 8 CB SER 1 -24.344 43.653 71.264 0.00 0.00 0.206 C +ATOM 9 OG SER 1 -22.931 43.477 71.322 0.00 0.00 -0.398 OA +ATOM 10 HOG SER 1 -22.520 44.064 70.698 0.00 0.00 0.209 HD +ATOM 11 N VAL 2 -27.131 42.299 71.074 0.00 0.00 -0.346 N +ATOM 12 HN VAL 2 -27.343 43.271 71.298 1.00 0.00 0.163 HD +ATOM 13 CA VAL 2 -28.098 41.525 70.306 0.00 0.00 0.180 C +ATOM 14 C VAL 2 -27.695 41.709 68.848 0.00 0.00 0.241 C +ATOM 15 O VAL 2 -27.508 42.843 68.378 0.00 0.00 -0.271 OA +ATOM 16 CB VAL 2 -29.539 42.012 70.547 0.00 0.00 0.009 C +ATOM 17 CG1 VAL 2 -30.527 41.270 69.644 0.00 0.00 0.012 C +ATOM 18 CG2 VAL 2 -29.927 41.869 72.019 0.00 0.00 0.012 C +ATOM 19 N LEU 3 -27.504 40.592 68.159 0.00 0.00 -0.346 N +ATOM 20 HN LEU 3 -27.655 39.691 68.612 1.00 0.00 0.163 HD +ATOM 21 CA LEU 3 -27.085 40.631 66.776 0.00 0.00 0.177 C +ATOM 22 C LEU 3 -28.257 40.349 65.838 0.00 0.00 0.241 C +ATOM 23 O LEU 3 -29.180 39.623 66.204 0.00 0.00 -0.271 OA +ATOM 24 CB LEU 3 -25.938 39.624 66.571 0.00 0.00 0.038 C +ATOM 25 CG LEU 3 -24.811 39.672 67.605 0.00 0.00 -0.020 C +ATOM 26 CD1 LEU 3 -23.918 38.434 67.499 0.00 0.00 0.009 C +ATOM 27 CD2 LEU 3 -24.009 40.969 67.483 0.00 0.00 0.009 C +ATOM 28 N GLN 4 -28.208 40.926 64.635 0.00 0.00 -0.346 N +ATOM 29 HN GLN 4 -27.401 41.507 64.408 1.00 0.00 0.163 HD +ATOM 30 CA GLN 4 -29.258 40.765 63.625 0.00 0.00 0.177 C +ATOM 31 C GLN 4 -29.280 39.412 62.913 0.00 0.00 0.241 C +ATOM 32 O GLN 4 -28.348 39.041 62.201 0.00 0.00 -0.271 OA +ATOM 33 CB GLN 4 -29.162 41.881 62.568 0.00 0.00 0.044 C +ATOM 34 CG GLN 4 -30.197 41.677 61.460 0.00 0.00 0.105 C +ATOM 35 CD GLN 4 -29.815 42.462 60.203 0.00 0.00 0.215 C +ATOM 36 OE1 GLN 4 -29.135 43.474 60.254 0.00 0.00 -0.274 OA +ATOM 37 NE2 GLN 4 -30.289 41.940 59.075 0.00 0.00 -0.370 N +ATOM 38 1HE2 GLN 4 -30.857 41.094 59.032 1.00 0.00 0.159 HD +ATOM 39 2HE2 GLN 4 -30.034 42.463 58.237 1.00 0.00 0.159 HD +ATOM 40 N VAL 5 -30.392 38.710 63.065 0.00 0.00 -0.346 N +ATOM 41 HN VAL 5 -31.145 39.096 63.634 1.00 0.00 0.163 HD +ATOM 42 CA VAL 5 -30.574 37.408 62.447 0.00 0.00 0.180 C +ATOM 43 C VAL 5 -30.984 37.608 60.992 0.00 0.00 0.241 C +ATOM 44 O VAL 5 -31.885 38.399 60.691 0.00 0.00 -0.271 OA +ATOM 45 CB VAL 5 -31.635 36.605 63.223 0.00 0.00 0.009 C +ATOM 46 CG1 VAL 5 -31.823 35.214 62.614 0.00 0.00 0.012 C +ATOM 47 CG2 VAL 5 -31.274 36.511 64.707 0.00 0.00 0.012 C +ATOM 48 N LEU 6 -30.280 36.934 60.089 0.00 0.00 -0.346 N +ATOM 49 HN LEU 6 -29.521 36.330 60.406 1.00 0.00 0.163 HD +ATOM 50 CA LEU 6 -30.557 37.029 58.651 0.00 0.00 0.177 C +ATOM 51 C LEU 6 -31.753 36.153 58.304 0.00 0.00 0.241 C +ATOM 52 O LEU 6 -31.943 35.094 58.897 0.00 0.00 -0.271 OA +ATOM 53 CB LEU 6 -29.330 36.589 57.831 0.00 0.00 0.038 C +ATOM 54 CG LEU 6 -28.010 37.281 58.174 0.00 0.00 -0.020 C +ATOM 55 CD1 LEU 6 -26.825 36.543 57.549 0.00 0.00 0.009 C +ATOM 56 CD2 LEU 6 -28.043 38.757 57.771 0.00 0.00 0.009 C +ATOM 57 N HIS 7 -32.563 36.594 57.352 0.00 0.00 -0.346 N +ATOM 58 HN HIS 7 -32.360 37.480 56.889 1.00 0.00 0.163 HD +ATOM 59 CA HIS 7 -33.742 35.830 56.956 0.00 0.00 0.182 C +ATOM 60 C HIS 7 -33.720 35.554 55.461 0.00 0.00 0.241 C +ATOM 61 O HIS 7 -33.075 36.282 54.693 0.00 0.00 -0.271 OA +ATOM 62 CB HIS 7 -35.031 36.607 57.283 0.00 0.00 0.093 C +ATOM 63 CG HIS 7 -35.126 37.063 58.719 0.00 0.00 0.028 A +ATOM 64 ND1 HIS 7 -35.950 38.098 59.125 0.00 0.00 -0.354 N +ATOM 65 HD1 HIS 7 -36.561 38.646 58.520 1.00 0.00 0.166 HD +ATOM 66 CD2 HIS 7 -34.493 36.613 59.841 0.00 0.00 0.114 A +ATOM 67 CE1 HIS 7 -35.811 38.256 60.433 0.00 0.00 0.180 A +ATOM 68 NE2 HIS 7 -34.906 37.335 60.874 0.00 0.00 -0.360 N +ATOM 69 HE2 HIS 7 -34.598 37.221 61.840 1.00 0.00 0.166 HD +ATOM 70 N ILE 8 -34.416 34.502 55.043 0.00 0.00 -0.346 N +ATOM 71 HN ILE 8 -34.902 33.912 55.718 1.00 0.00 0.163 HD +ATOM 72 CA ILE 8 -34.486 34.190 53.623 0.00 0.00 0.180 C +ATOM 73 C ILE 8 -35.065 35.425 52.913 0.00 0.00 0.243 C +ATOM 74 O ILE 8 -35.855 36.169 53.508 0.00 0.00 -0.271 OA +ATOM 75 CB ILE 8 -35.333 32.933 53.350 0.00 0.00 0.013 C +ATOM 76 CG1 ILE 8 -36.801 33.173 53.710 0.00 0.00 0.002 C +ATOM 77 CG2 ILE 8 -34.756 31.715 54.075 0.00 0.00 0.012 C +ATOM 78 CD1 ILE 8 -37.688 32.049 53.170 0.00 0.00 0.005 C +ATOM 79 N PRO 9 -34.646 35.685 51.661 0.00 0.00 -0.337 N +ATOM 80 CA PRO 9 -33.714 34.907 50.848 0.00 0.00 0.179 C +ATOM 81 C PRO 9 -32.258 35.444 50.895 0.00 0.00 0.241 C +ATOM 82 O PRO 9 -31.530 35.354 49.904 0.00 0.00 -0.271 OA +ATOM 83 CB PRO 9 -33.966 35.181 49.462 0.00 0.00 0.037 C +ATOM 84 CG PRO 9 -34.712 36.506 49.458 0.00 0.00 0.022 C +ATOM 85 CD PRO 9 -35.190 36.775 50.875 0.00 0.00 0.127 C +ATOM 86 N ASP 10 -31.857 35.994 52.042 0.00 0.00 -0.346 N +ATOM 87 HN ASP 10 -32.519 36.043 52.817 1.00 0.00 0.163 HD +ATOM 88 CA ASP 10 -30.508 36.531 52.239 0.00 0.00 0.186 C +ATOM 89 C ASP 10 -29.472 35.483 51.851 0.00 0.00 0.241 C +ATOM 90 O ASP 10 -29.290 34.486 52.566 0.00 0.00 -0.271 OA +ATOM 91 CB ASP 10 -30.307 36.923 53.715 0.00 0.00 0.147 C +ATOM 92 CG ASP 10 -29.041 37.732 54.002 0.00 0.00 0.175 C +ATOM 93 OD1 ASP 10 -29.045 38.649 54.837 0.00 0.00 -0.648 OA +ATOM 94 OD2 ASP 10 -28.004 37.384 53.318 0.00 0.00 -0.648 OA +ATOM 95 N GLU 11 -28.739 35.763 50.769 0.00 0.00 -0.346 N +ATOM 96 HN GLU 11 -28.894 36.647 50.284 1.00 0.00 0.163 HD +ATOM 97 CA GLU 11 -27.720 34.843 50.256 0.00 0.00 0.177 C +ATOM 98 C GLU 11 -26.624 34.528 51.261 0.00 0.00 0.241 C +ATOM 99 O GLU 11 -26.019 33.472 51.179 0.00 0.00 -0.271 OA +ATOM 100 CB GLU 11 -27.139 35.316 48.910 0.00 0.00 0.045 C +ATOM 101 CG GLU 11 -28.177 35.195 47.793 0.00 0.00 0.116 C +ATOM 102 CD GLU 11 -27.563 35.542 46.435 0.00 0.00 0.172 C +ATOM 103 OE1 GLU 11 -26.456 36.096 46.378 0.00 0.00 -0.648 OA +ATOM 104 OE2 GLU 11 -28.279 35.215 45.413 0.00 0.00 -0.648 OA +ATOM 105 N ARG 12 -26.426 35.392 52.252 0.00 0.00 -0.346 N +ATOM 106 HN ARG 12 -26.991 36.240 52.303 1.00 0.00 0.163 HD +ATOM 107 CA ARG 12 -25.404 35.138 53.272 0.00 0.00 0.176 C +ATOM 108 C ARG 12 -25.693 33.921 54.148 0.00 0.00 0.241 C +ATOM 109 O ARG 12 -24.784 33.395 54.808 0.00 0.00 -0.271 OA +ATOM 110 CB ARG 12 -25.170 36.368 54.169 0.00 0.00 0.036 C +ATOM 111 CG ARG 12 -24.369 37.441 53.430 0.00 0.00 0.023 C +ATOM 112 CD ARG 12 -24.289 38.729 54.252 0.00 0.00 0.138 C +ATOM 113 NE ARG 12 -25.649 39.253 54.507 0.00 0.00 -0.227 N +ATOM 114 HE ARG 12 -26.441 38.641 54.310 1.00 0.00 0.177 HD +ATOM 115 CZ ARG 12 -25.908 40.489 54.984 0.00 0.00 0.665 C +ATOM 116 NH1 ARG 12 -24.883 41.309 55.251 0.00 0.00 -0.235 N +ATOM 117 1HH1 ARG 12 -23.922 41.004 55.096 1.00 0.00 0.174 HD +ATOM 118 2HH1 ARG 12 -25.079 42.243 55.611 1.00 0.00 0.174 HD +ATOM 119 NH2 ARG 12 -27.170 40.889 55.188 0.00 0.00 -0.235 N +ATOM 120 1HH2 ARG 12 -27.951 40.265 54.985 1.00 0.00 0.174 HD +ATOM 121 2HH2 ARG 12 -27.366 41.823 55.548 1.00 0.00 0.174 HD +ATOM 122 N LEU 13 -26.957 33.495 54.182 0.00 0.00 -0.346 N +ATOM 123 HN LEU 13 -27.666 33.999 53.649 1.00 0.00 0.163 HD +ATOM 124 CA LEU 13 -27.353 32.322 54.966 0.00 0.00 0.177 C +ATOM 125 C LEU 13 -26.893 31.067 54.237 0.00 0.00 0.241 C +ATOM 126 O LEU 13 -26.939 29.963 54.777 0.00 0.00 -0.271 OA +ATOM 127 CB LEU 13 -28.882 32.269 55.144 0.00 0.00 0.038 C +ATOM 128 CG LEU 13 -29.476 33.264 56.143 0.00 0.00 -0.020 C +ATOM 129 CD1 LEU 13 -30.973 33.459 55.899 0.00 0.00 0.009 C +ATOM 130 CD2 LEU 13 -29.181 32.837 57.583 0.00 0.00 0.009 C +ATOM 131 N ARG 14 -26.475 31.231 52.994 0.00 0.00 -0.346 N +ATOM 132 HN ARG 14 -26.482 32.163 52.580 1.00 0.00 0.163 HD +ATOM 133 CA ARG 14 -26.003 30.097 52.205 0.00 0.00 0.176 C +ATOM 134 C ARG 14 -24.455 29.969 52.200 0.00 0.00 0.241 C +ATOM 135 O ARG 14 -23.887 29.124 51.496 0.00 0.00 -0.271 OA +ATOM 136 CB ARG 14 -26.564 30.215 50.776 0.00 0.00 0.036 C +ATOM 137 CG ARG 14 -28.031 30.650 50.797 0.00 0.00 0.023 C +ATOM 138 CD ARG 14 -28.958 29.466 50.516 0.00 0.00 0.138 C +ATOM 139 NE ARG 14 -28.875 28.485 51.621 0.00 0.00 -0.227 N +ATOM 140 HE ARG 14 -28.007 28.438 52.154 1.00 0.00 0.177 HD +ATOM 141 CZ ARG 14 -29.877 27.649 51.967 0.00 0.00 0.665 C +ATOM 142 NH1 ARG 14 -31.027 27.693 51.280 0.00 0.00 -0.235 N +ATOM 143 1HH1 ARG 14 -31.143 28.349 50.507 1.00 0.00 0.174 HD +ATOM 144 2HH1 ARG 14 -31.784 27.061 51.541 1.00 0.00 0.174 HD +ATOM 145 NH2 ARG 14 -29.724 26.788 52.982 0.00 0.00 -0.235 N +ATOM 146 1HH2 ARG 14 -28.849 26.755 53.505 1.00 0.00 0.174 HD +ATOM 147 2HH2 ARG 14 -30.481 26.156 53.243 1.00 0.00 0.174 HD +ATOM 148 N LYS 15 -23.803 30.754 53.054 0.00 0.00 -0.346 N +ATOM 149 HN LYS 15 -24.337 31.380 53.657 1.00 0.00 0.163 HD +ATOM 150 CA LYS 15 -22.352 30.747 53.154 0.00 0.00 0.176 C +ATOM 151 C LYS 15 -21.798 29.695 54.099 0.00 0.00 0.241 C +ATOM 152 O LYS 15 -22.258 29.578 55.239 0.00 0.00 -0.271 OA +ATOM 153 CB LYS 15 -21.861 32.149 53.560 0.00 0.00 0.035 C +ATOM 154 CG LYS 15 -22.056 33.150 52.420 0.00 0.00 0.004 C +ATOM 155 CD LYS 15 -21.521 34.531 52.806 0.00 0.00 0.027 C +ATOM 156 CE LYS 15 -20.049 34.455 53.215 0.00 0.00 0.229 C +ATOM 157 NZ LYS 15 -19.624 35.714 53.848 0.00 0.00 -0.079 N +ATOM 158 HZ1 LYS 15 -18.642 35.663 54.121 1.00 0.00 0.274 HD +ATOM 159 HZ2 LYS 15 -20.224 35.964 54.634 1.00 0.00 0.274 HD +ATOM 160 HZ3 LYS 15 -19.811 36.520 53.252 1.00 0.00 0.274 HD +ATOM 161 N VAL 16 -20.851 28.892 53.603 0.00 0.00 -0.346 N +ATOM 162 HN VAL 16 -20.557 29.023 52.635 1.00 0.00 0.163 HD +ATOM 163 CA VAL 16 -20.216 27.829 54.394 0.00 0.00 0.180 C +ATOM 164 C VAL 16 -19.156 28.427 55.310 0.00 0.00 0.241 C +ATOM 165 O VAL 16 -18.300 29.206 54.871 0.00 0.00 -0.271 OA +ATOM 166 CB VAL 16 -19.586 26.739 53.506 0.00 0.00 0.009 C +ATOM 167 CG1 VAL 16 -19.077 25.570 54.352 0.00 0.00 0.012 C +ATOM 168 CG2 VAL 16 -20.576 26.258 52.444 0.00 0.00 0.012 C +ATOM 169 N ALA 17 -19.241 28.075 56.590 0.00 0.00 -0.346 N +ATOM 170 HN ALA 17 -19.975 27.423 56.867 1.00 0.00 0.163 HD +ATOM 171 CA ALA 17 -18.333 28.577 57.618 0.00 0.00 0.172 C +ATOM 172 C ALA 17 -16.979 27.848 57.725 0.00 0.00 0.240 C +ATOM 173 O ALA 17 -16.875 26.636 57.523 0.00 0.00 -0.271 OA +ATOM 174 CB ALA 17 -19.051 28.577 58.980 0.00 0.00 0.042 C +ATOM 175 N LYS 18 -15.936 28.612 58.039 0.00 0.00 -0.346 N +ATOM 176 HN LYS 18 -16.075 29.612 58.186 1.00 0.00 0.163 HD +ATOM 177 CA LYS 18 -14.602 28.050 58.177 0.00 0.00 0.176 C +ATOM 178 C LYS 18 -14.355 27.744 59.643 0.00 0.00 0.243 C +ATOM 179 O LYS 18 -14.963 28.353 60.517 0.00 0.00 -0.271 OA +ATOM 180 CB LYS 18 -13.552 29.017 57.599 0.00 0.00 0.035 C +ATOM 181 CG LYS 18 -13.658 30.396 58.252 0.00 0.00 0.004 C +ATOM 182 CD LYS 18 -12.834 30.459 59.540 0.00 0.00 0.027 C +ATOM 183 CE LYS 18 -12.810 31.879 60.107 0.00 0.00 0.229 C +ATOM 184 NZ LYS 18 -12.057 31.917 61.371 0.00 0.00 -0.079 N +ATOM 185 HZ1 LYS 18 -12.041 32.864 61.749 1.00 0.00 0.274 HD +ATOM 186 HZ2 LYS 18 -11.117 31.536 61.264 1.00 0.00 0.274 HD +ATOM 187 HZ3 LYS 18 -12.418 31.245 62.048 1.00 0.00 0.274 HD +ATOM 188 N PRO 19 -13.493 26.763 59.937 0.00 0.00 -0.337 N +ATOM 189 CA PRO 19 -13.184 26.395 61.317 0.00 0.00 0.179 C +ATOM 190 C PRO 19 -12.671 27.583 62.124 0.00 0.00 0.241 C +ATOM 191 O PRO 19 -12.174 28.552 61.561 0.00 0.00 -0.271 OA +ATOM 192 CB PRO 19 -12.560 25.090 61.309 0.00 0.00 0.037 C +ATOM 193 CG PRO 19 -12.050 24.906 59.889 0.00 0.00 0.022 C +ATOM 194 CD PRO 19 -12.713 25.959 59.016 0.00 0.00 0.127 C +ATOM 195 N VAL 20 -12.833 27.512 63.443 0.00 0.00 -0.346 N +ATOM 196 HN VAL 20 -13.325 26.707 63.831 1.00 0.00 0.163 HD +ATOM 197 CA VAL 20 -12.338 28.535 64.359 0.00 0.00 0.180 C +ATOM 198 C VAL 20 -10.879 28.110 64.541 0.00 0.00 0.241 C +ATOM 199 O VAL 20 -10.606 26.917 64.732 0.00 0.00 -0.271 OA +ATOM 200 CB VAL 20 -13.061 28.465 65.717 0.00 0.00 0.009 C +ATOM 201 CG1 VAL 20 -12.251 29.169 66.807 0.00 0.00 0.012 C +ATOM 202 CG2 VAL 20 -14.471 29.051 65.617 0.00 0.00 0.012 C +ATOM 203 N GLU 21 -9.940 29.046 64.409 0.00 0.00 -0.346 N +ATOM 204 HN GLU 21 -10.205 30.009 64.201 1.00 0.00 0.163 HD +ATOM 205 CA GLU 21 -8.532 28.692 64.563 0.00 0.00 0.177 C +ATOM 206 C GLU 21 -8.175 28.274 65.967 0.00 0.00 0.241 C +ATOM 207 O GLU 21 -7.717 27.152 66.176 0.00 0.00 -0.271 OA +ATOM 208 CB GLU 21 -7.612 29.811 64.040 0.00 0.00 0.045 C +ATOM 209 CG GLU 21 -7.490 29.752 62.516 0.00 0.00 0.116 C +ATOM 210 CD GLU 21 -7.103 28.347 62.050 0.00 0.00 0.172 C +ATOM 211 OE1 GLU 21 -6.207 27.723 62.639 0.00 0.00 -0.648 OA +ATOM 212 OE2 GLU 21 -7.770 27.904 61.039 0.00 0.00 -0.648 OA +ATOM 213 N GLU 22 -8.407 29.156 66.927 0.00 0.00 -0.346 N +ATOM 214 HN GLU 22 -8.791 30.069 66.681 1.00 0.00 0.163 HD +ATOM 215 CA GLU 22 -8.129 28.857 68.323 0.00 0.00 0.177 C +ATOM 216 C GLU 22 -9.146 29.642 69.129 0.00 0.00 0.241 C +ATOM 217 O GLU 22 -9.444 30.788 68.798 0.00 0.00 -0.271 OA +ATOM 218 CB GLU 22 -6.700 29.271 68.721 0.00 0.00 0.045 C +ATOM 219 CG GLU 22 -5.666 28.312 68.127 0.00 0.00 0.116 C +ATOM 220 CD GLU 22 -5.861 26.893 68.666 0.00 0.00 0.172 C +ATOM 221 OE1 GLU 22 -6.218 25.983 67.903 0.00 0.00 -0.648 OA +ATOM 222 OE2 GLU 22 -5.626 26.752 69.926 0.00 0.00 -0.648 OA +ATOM 223 N VAL 23 -9.707 29.009 70.157 0.00 0.00 -0.346 N +ATOM 224 HN VAL 23 -9.428 28.049 70.358 1.00 0.00 0.163 HD +ATOM 225 CA VAL 23 -10.709 29.648 71.005 0.00 0.00 0.180 C +ATOM 226 C VAL 23 -10.077 30.718 71.889 0.00 0.00 0.241 C +ATOM 227 O VAL 23 -9.470 30.418 72.915 0.00 0.00 -0.271 OA +ATOM 228 CB VAL 23 -11.458 28.629 71.883 0.00 0.00 0.009 C +ATOM 229 CG1 VAL 23 -12.601 29.299 72.648 0.00 0.00 0.012 C +ATOM 230 CG2 VAL 23 -11.972 27.456 71.045 0.00 0.00 0.012 C +ATOM 231 N ASN 24 -10.246 31.968 71.485 0.00 0.00 -0.346 N +ATOM 232 HN ASN 24 -10.788 32.143 70.639 1.00 0.00 0.163 HD +ATOM 233 CA ASN 24 -9.686 33.098 72.206 0.00 0.00 0.185 C +ATOM 234 C ASN 24 -10.787 34.022 72.722 0.00 0.00 0.241 C +ATOM 235 O ASN 24 -11.975 33.741 72.546 0.00 0.00 -0.271 OA +ATOM 236 CB ASN 24 -8.721 33.860 71.278 0.00 0.00 0.137 C +ATOM 237 CG ASN 24 -9.398 34.209 69.951 0.00 0.00 0.217 C +ATOM 238 OD1 ASN 24 -10.510 34.709 69.905 0.00 0.00 -0.274 OA +ATOM 239 ND2 ASN 24 -8.667 33.919 68.879 0.00 0.00 -0.370 N +ATOM 240 1HD2 ASN 24 -9.118 34.152 67.994 1.00 0.00 0.159 HD +ATOM 241 2HD2 ASN 24 -7.737 33.501 68.917 1.00 0.00 0.159 HD +ATOM 242 N ALA 25 -10.384 35.137 73.327 0.00 0.00 -0.346 N +ATOM 243 HN ALA 25 -9.382 35.316 73.399 1.00 0.00 0.163 HD +ATOM 244 CA ALA 25 -11.309 36.116 73.892 0.00 0.00 0.172 C +ATOM 245 C ALA 25 -12.304 36.710 72.906 0.00 0.00 0.240 C +ATOM 246 O ALA 25 -13.375 37.171 73.313 0.00 0.00 -0.271 OA +ATOM 247 CB ALA 25 -10.525 37.248 74.581 0.00 0.00 0.042 C +ATOM 248 N GLU 26 -11.933 36.754 71.631 0.00 0.00 -0.346 N +ATOM 249 HN GLU 26 -11.009 36.410 71.369 1.00 0.00 0.163 HD +ATOM 250 CA GLU 26 -12.816 37.283 70.595 0.00 0.00 0.177 C +ATOM 251 C GLU 26 -13.887 36.229 70.264 0.00 0.00 0.241 C +ATOM 252 O GLU 26 -15.060 36.557 70.096 0.00 0.00 -0.271 OA +ATOM 253 CB GLU 26 -11.993 37.647 69.346 0.00 0.00 0.045 C +ATOM 254 CG GLU 26 -12.616 38.832 68.604 0.00 0.00 0.116 C +ATOM 255 CD GLU 26 -13.543 38.352 67.486 0.00 0.00 0.172 C +ATOM 256 OE1 GLU 26 -13.095 37.646 66.570 0.00 0.00 -0.648 OA +ATOM 257 OE2 GLU 26 -14.769 38.738 67.590 0.00 0.00 -0.648 OA +ATOM 258 N ILE 27 -13.474 34.962 70.211 0.00 0.00 -0.346 N +ATOM 259 HN ILE 27 -12.487 34.763 70.374 1.00 0.00 0.163 HD +ATOM 260 CA ILE 27 -14.378 33.843 69.929 0.00 0.00 0.180 C +ATOM 261 C ILE 27 -15.395 33.759 71.069 0.00 0.00 0.241 C +ATOM 262 O ILE 27 -16.601 33.641 70.845 0.00 0.00 -0.271 OA +ATOM 263 CB ILE 27 -13.602 32.517 69.821 0.00 0.00 0.013 C +ATOM 264 CG1 ILE 27 -12.597 32.563 68.668 0.00 0.00 0.002 C +ATOM 265 CG2 ILE 27 -14.560 31.330 69.700 0.00 0.00 0.012 C +ATOM 266 CD1 ILE 27 -13.279 32.977 67.362 0.00 0.00 0.005 C +ATOM 267 N GLN 28 -14.892 33.890 72.291 0.00 0.00 -0.346 N +ATOM 268 HN GLN 28 -13.887 34.025 72.398 1.00 0.00 0.163 HD +ATOM 269 CA GLN 28 -15.722 33.848 73.477 0.00 0.00 0.177 C +ATOM 270 C GLN 28 -16.700 35.022 73.536 0.00 0.00 0.241 C +ATOM 271 O GLN 28 -17.781 34.888 74.100 0.00 0.00 -0.271 OA +ATOM 272 CB GLN 28 -14.845 33.745 74.739 0.00 0.00 0.044 C +ATOM 273 CG GLN 28 -14.011 32.462 74.724 0.00 0.00 0.105 C +ATOM 274 CD GLN 28 -13.232 32.300 76.030 0.00 0.00 0.215 C +ATOM 275 OE1 GLN 28 -13.620 32.787 77.080 0.00 0.00 -0.274 OA +ATOM 276 NE2 GLN 28 -12.113 31.591 75.908 0.00 0.00 -0.370 N +ATOM 277 1HE2 GLN 28 -11.593 31.483 76.779 1.00 0.00 0.159 HD +ATOM 278 2HE2 GLN 28 -11.789 31.184 75.031 1.00 0.00 0.159 HD +ATOM 279 N ARG 29 -16.364 36.139 72.894 0.00 0.00 -0.346 N +ATOM 280 HN ARG 29 -15.467 36.190 72.412 1.00 0.00 0.163 HD +ATOM 281 CA ARG 29 -17.263 37.295 72.869 0.00 0.00 0.176 C +ATOM 282 C ARG 29 -18.379 37.041 71.847 0.00 0.00 0.241 C +ATOM 283 O ARG 29 -19.509 37.517 72.007 0.00 0.00 -0.271 OA +ATOM 284 CB ARG 29 -16.500 38.586 72.518 0.00 0.00 0.036 C +ATOM 285 CG ARG 29 -15.383 38.855 73.528 0.00 0.00 0.023 C +ATOM 286 CD ARG 29 -14.625 40.137 73.180 0.00 0.00 0.138 C +ATOM 287 NE ARG 29 -13.551 40.376 74.170 0.00 0.00 -0.227 N +ATOM 288 HE ARG 29 -13.441 39.702 74.928 1.00 0.00 0.177 HD +ATOM 289 CZ ARG 29 -12.708 41.429 74.133 0.00 0.00 0.665 C +ATOM 290 NH1 ARG 29 -12.834 42.328 73.147 0.00 0.00 -0.235 N +ATOM 291 1HH1 ARG 29 -13.556 42.218 72.435 1.00 0.00 0.174 HD +ATOM 292 2HH1 ARG 29 -12.197 43.124 73.119 1.00 0.00 0.174 HD +ATOM 293 NH2 ARG 29 -11.759 41.574 75.068 0.00 0.00 -0.235 N +ATOM 294 1HH2 ARG 29 -11.663 40.890 75.818 1.00 0.00 0.174 HD +ATOM 295 2HH2 ARG 29 -11.122 42.370 75.040 1.00 0.00 0.174 HD +ATOM 296 N ILE 30 -18.049 36.303 70.787 0.00 0.00 -0.346 N +ATOM 297 HN ILE 30 -17.091 35.964 70.697 1.00 0.00 0.163 HD +ATOM 298 CA ILE 30 -19.021 35.967 69.752 0.00 0.00 0.180 C +ATOM 299 C ILE 30 -20.023 34.977 70.359 0.00 0.00 0.241 C +ATOM 300 O ILE 30 -21.234 35.048 70.088 0.00 0.00 -0.271 OA +ATOM 301 CB ILE 30 -18.337 35.382 68.503 0.00 0.00 0.013 C +ATOM 302 CG1 ILE 30 -17.384 36.400 67.872 0.00 0.00 0.002 C +ATOM 303 CG2 ILE 30 -19.372 34.869 67.500 0.00 0.00 0.012 C +ATOM 304 CD1 ILE 30 -16.741 35.836 66.603 0.00 0.00 0.005 C +ATOM 305 N VAL 31 -19.529 34.110 71.239 0.00 0.00 -0.346 N +ATOM 306 HN VAL 31 -18.533 34.139 71.459 1.00 0.00 0.163 HD +ATOM 307 CA VAL 31 -20.371 33.122 71.896 0.00 0.00 0.180 C +ATOM 308 C VAL 31 -21.436 33.779 72.788 0.00 0.00 0.241 C +ATOM 309 O VAL 31 -22.590 33.340 72.823 0.00 0.00 -0.271 OA +ATOM 310 CB VAL 31 -19.511 32.079 72.634 0.00 0.00 0.009 C +ATOM 311 CG1 VAL 31 -20.337 31.331 73.683 0.00 0.00 0.012 C +ATOM 312 CG2 VAL 31 -18.866 31.104 71.647 0.00 0.00 0.012 C +ATOM 313 N ASP 32 -21.075 34.886 73.430 0.00 0.00 -0.345 N +ATOM 314 HN ASP 32 -20.124 35.236 73.318 1.00 0.00 0.163 HD +ATOM 315 CA ASP 32 -22.005 35.616 74.293 0.00 0.00 0.186 C +ATOM 316 C ASP 32 -23.082 36.367 73.516 0.00 0.00 0.241 C +ATOM 317 O ASP 32 -24.257 36.323 73.880 0.00 0.00 -0.271 OA +ATOM 318 CB ASP 32 -21.247 36.612 75.190 0.00 0.00 0.147 C +ATOM 319 CG ASP 32 -20.376 35.973 76.273 0.00 0.00 0.175 C +ATOM 320 OD1 ASP 32 -20.338 34.742 76.419 0.00 0.00 -0.648 OA +ATOM 321 OD2 ASP 32 -19.707 36.806 76.997 0.00 0.00 -0.648 OA +ATOM 322 N ASP 33 -22.676 37.102 72.487 0.00 0.00 -0.345 N +ATOM 323 HN ASP 33 -21.681 37.147 72.266 1.00 0.00 0.163 HD +ATOM 324 CA ASP 33 -23.626 37.846 71.666 0.00 0.00 0.186 C +ATOM 325 C ASP 33 -24.648 36.880 71.058 0.00 0.00 0.241 C +ATOM 326 O ASP 33 -25.841 37.196 70.933 0.00 0.00 -0.271 OA +ATOM 327 CB ASP 33 -22.877 38.574 70.534 0.00 0.00 0.147 C +ATOM 328 CG ASP 33 -21.910 39.666 70.997 0.00 0.00 0.175 C +ATOM 329 OD1 ASP 33 -21.638 39.811 72.198 0.00 0.00 -0.648 OA +ATOM 330 OD2 ASP 33 -21.421 40.397 70.053 0.00 0.00 -0.648 OA +ATOM 331 N MET 34 -24.146 35.709 70.666 0.00 0.00 -0.346 N +ATOM 332 HN MET 34 -23.147 35.545 70.787 1.00 0.00 0.163 HD +ATOM 333 CA MET 34 -24.955 34.653 70.074 0.00 0.00 0.177 C +ATOM 334 C MET 34 -25.992 34.140 71.075 0.00 0.00 0.241 C +ATOM 335 O MET 34 -27.160 34.008 70.735 0.00 0.00 -0.271 OA +ATOM 336 CB MET 34 -24.057 33.504 69.579 0.00 0.00 0.045 C +ATOM 337 CG MET 34 -23.537 33.784 68.167 0.00 0.00 0.076 C +ATOM 338 SD MET 34 -22.504 32.401 67.600 0.00 0.00 -0.173 SA +ATOM 339 CE MET 34 -23.765 31.101 67.459 0.00 0.00 0.089 C +ATOM 340 N PHE 35 -25.560 33.839 72.295 0.00 0.00 -0.346 N +ATOM 341 HN PHE 35 -24.566 33.932 72.503 1.00 0.00 0.163 HD +ATOM 342 CA PHE 35 -26.464 33.378 73.350 0.00 0.00 0.180 C +ATOM 343 C PHE 35 -27.525 34.445 73.657 0.00 0.00 0.241 C +ATOM 344 O PHE 35 -28.720 34.150 73.749 0.00 0.00 -0.271 OA +ATOM 345 CB PHE 35 -25.662 33.099 74.635 0.00 0.00 0.073 C +ATOM 346 CG PHE 35 -25.254 31.644 74.825 0.00 0.00 -0.056 A +ATOM 347 CD1 PHE 35 -23.917 31.313 75.147 0.00 0.00 0.007 A +ATOM 348 CD2 PHE 35 -26.211 30.614 74.673 0.00 0.00 0.007 A +ATOM 349 CE1 PHE 35 -23.542 29.963 75.317 0.00 0.00 0.001 A +ATOM 350 CE2 PHE 35 -25.835 29.265 74.844 0.00 0.00 0.001 A +ATOM 351 CZ PHE 35 -24.500 28.939 75.167 0.00 0.00 0.000 A +ATOM 352 N GLU 36 -27.062 35.688 73.778 0.00 0.00 -0.346 N +ATOM 353 HN GLU 36 -26.058 35.827 73.666 1.00 0.00 0.163 HD +ATOM 354 CA GLU 36 -27.874 36.866 74.057 0.00 0.00 0.177 C +ATOM 355 C GLU 36 -28.947 37.091 72.982 0.00 0.00 0.241 C +ATOM 356 O GLU 36 -30.068 37.528 73.272 0.00 0.00 -0.271 OA +ATOM 357 CB GLU 36 -26.914 38.068 74.129 0.00 0.00 0.045 C +ATOM 358 CG GLU 36 -27.676 39.361 74.428 0.00 0.00 0.116 C +ATOM 359 CD GLU 36 -26.711 40.512 74.720 0.00 0.00 0.172 C +ATOM 360 OE1 GLU 36 -25.496 40.289 74.825 0.00 0.00 -0.648 OA +ATOM 361 OE2 GLU 36 -27.264 41.671 74.837 0.00 0.00 -0.648 OA +ATOM 362 N THR 37 -28.578 36.825 71.734 0.00 0.00 -0.344 N +ATOM 363 HN THR 37 -27.622 36.514 71.560 1.00 0.00 0.163 HD +ATOM 364 CA THR 37 -29.487 36.960 70.604 0.00 0.00 0.205 C +ATOM 365 C THR 37 -30.464 35.767 70.616 0.00 0.00 0.243 C +ATOM 366 O THR 37 -31.647 35.920 70.318 0.00 0.00 -0.271 OA +ATOM 367 CB THR 37 -28.694 36.993 69.284 0.00 0.00 0.146 C +ATOM 368 OG1 THR 37 -27.807 38.097 69.439 0.00 0.00 -0.393 OA +ATOM 369 CG2 THR 37 -29.566 37.380 68.087 0.00 0.00 0.042 C +ATOM 370 HOG THR 37 -27.279 38.182 68.654 0.00 0.00 0.210 HD +ATOM 371 N MET 38 -29.957 34.593 70.989 0.00 0.00 -0.346 N +ATOM 372 HN MET 38 -28.968 34.548 71.234 1.00 0.00 0.163 HD +ATOM 373 CA MET 38 -30.749 33.364 71.065 0.00 0.00 0.177 C +ATOM 374 C MET 38 -31.869 33.506 72.100 0.00 0.00 0.241 C +ATOM 375 O MET 38 -33.039 33.210 71.826 0.00 0.00 -0.271 OA +ATOM 376 CB MET 38 -29.853 32.167 71.436 0.00 0.00 0.045 C +ATOM 377 CG MET 38 -30.663 30.871 71.485 0.00 0.00 0.076 C +ATOM 378 SD MET 38 -29.655 29.534 72.189 0.00 0.00 -0.173 SA +ATOM 379 CE MET 38 -30.081 29.708 73.947 0.00 0.00 0.089 C +ATOM 380 N TYR 39 -31.492 33.952 73.291 0.00 0.00 -0.346 N +ATOM 381 HN TYR 39 -30.506 34.159 73.454 1.00 0.00 0.163 HD +ATOM 382 CA TYR 39 -32.441 34.154 74.367 0.00 0.00 0.180 C +ATOM 383 C TYR 39 -33.429 35.280 74.019 0.00 0.00 0.241 C +ATOM 384 O TYR 39 -34.623 35.160 74.267 0.00 0.00 -0.271 OA +ATOM 385 CB TYR 39 -31.683 34.472 75.670 0.00 0.00 0.073 C +ATOM 386 CG TYR 39 -30.871 33.311 76.227 0.00 0.00 -0.056 A +ATOM 387 CD1 TYR 39 -29.607 33.540 76.817 0.00 0.00 0.010 A +ATOM 388 CD2 TYR 39 -31.377 31.993 76.150 0.00 0.00 0.010 A +ATOM 389 CE1 TYR 39 -28.856 32.461 77.329 0.00 0.00 0.037 A +ATOM 390 CE2 TYR 39 -30.627 30.913 76.662 0.00 0.00 0.037 A +ATOM 391 CZ TYR 39 -29.366 31.146 77.253 0.00 0.00 0.065 A +ATOM 392 OH TYR 39 -28.643 30.098 77.748 0.00 0.00 -0.361 OA +ATOM 393 HOH TYR 39 -27.827 30.427 78.107 0.00 0.00 0.217 HD +ATOM 394 N ALA 40 -32.941 36.336 73.380 0.00 0.00 -0.346 N +ATOM 395 HN ALA 40 -31.948 36.366 73.149 1.00 0.00 0.163 HD +ATOM 396 CA ALA 40 -33.796 37.453 73.002 0.00 0.00 0.172 C +ATOM 397 C ALA 40 -34.875 37.053 72.008 0.00 0.00 0.240 C +ATOM 398 O ALA 40 -36.012 37.534 72.084 0.00 0.00 -0.271 OA +ATOM 399 CB ALA 40 -32.956 38.598 72.406 0.00 0.00 0.042 C +ATOM 400 N GLU 41 -34.512 36.199 71.057 0.00 0.00 -0.346 N +ATOM 401 HN GLU 41 -33.558 35.839 71.047 1.00 0.00 0.163 HD +ATOM 402 CA GLU 41 -35.449 35.766 70.027 0.00 0.00 0.177 C +ATOM 403 C GLU 41 -36.228 34.525 70.410 0.00 0.00 0.241 C +ATOM 404 O GLU 41 -36.950 33.965 69.591 0.00 0.00 -0.271 OA +ATOM 405 CB GLU 41 -34.721 35.541 68.689 0.00 0.00 0.045 C +ATOM 406 CG GLU 41 -33.878 36.760 68.311 0.00 0.00 0.116 C +ATOM 407 CD GLU 41 -34.742 38.020 68.229 0.00 0.00 0.172 C +ATOM 408 OE1 GLU 41 -35.741 38.040 67.494 0.00 0.00 -0.648 OA +ATOM 409 OE2 GLU 41 -34.345 39.003 68.964 0.00 0.00 -0.648 OA +ATOM 410 N GLU 42 -36.089 34.104 71.658 0.00 0.00 -0.346 N +ATOM 411 HN GLU 42 -35.469 34.612 72.289 1.00 0.00 0.163 HD +ATOM 412 CA GLU 42 -36.801 32.932 72.151 0.00 0.00 0.177 C +ATOM 413 C GLU 42 -36.454 31.654 71.369 0.00 0.00 0.240 C +ATOM 414 O GLU 42 -37.308 30.801 71.120 0.00 0.00 -0.271 OA +ATOM 415 CB GLU 42 -38.319 33.193 72.155 0.00 0.00 0.045 C +ATOM 416 CG GLU 42 -38.676 34.336 73.107 0.00 0.00 0.116 C +ATOM 417 CD GLU 42 -40.157 34.705 72.989 0.00 0.00 0.172 C +ATOM 418 OE1 GLU 42 -41.022 33.819 73.044 0.00 0.00 -0.648 OA +ATOM 419 OE2 GLU 42 -40.395 35.963 72.837 0.00 0.00 -0.648 OA +ATOM 420 N GLY 43 -35.186 31.544 70.984 0.00 0.00 -0.351 N +ATOM 421 HN GLY 43 -34.531 32.298 71.193 1.00 0.00 0.163 HD +ATOM 422 CA GLY 43 -34.720 30.374 70.274 0.00 0.00 0.225 C +ATOM 423 C GLY 43 -34.045 29.437 71.257 0.00 0.00 0.236 C +ATOM 424 O GLY 43 -33.557 29.864 72.304 0.00 0.00 -0.272 OA +ATOM 425 N ILE 44 -34.028 28.153 70.936 0.00 0.00 -0.346 N +ATOM 426 HN ILE 44 -34.462 27.850 70.064 1.00 0.00 0.163 HD +ATOM 427 CA ILE 44 -33.403 27.164 71.802 0.00 0.00 0.180 C +ATOM 428 C ILE 44 -31.950 26.857 71.335 0.00 0.00 0.241 C +ATOM 429 O ILE 44 -31.142 26.261 72.070 0.00 0.00 -0.271 OA +ATOM 430 CB ILE 44 -34.326 25.936 71.912 0.00 0.00 0.013 C +ATOM 431 CG1 ILE 44 -34.949 25.842 73.307 0.00 0.00 0.002 C +ATOM 432 CG2 ILE 44 -33.582 24.655 71.529 0.00 0.00 0.012 C +ATOM 433 CD1 ILE 44 -35.799 27.077 73.612 0.00 0.00 0.005 C +ATOM 434 N GLY 45 -31.610 27.337 70.139 0.00 0.00 -0.351 N +ATOM 435 HN GLY 45 -32.296 27.857 69.591 1.00 0.00 0.163 HD +ATOM 436 CA GLY 45 -30.277 27.129 69.607 0.00 0.00 0.225 C +ATOM 437 C GLY 45 -29.934 28.234 68.628 0.00 0.00 0.236 C +ATOM 438 O GLY 45 -30.840 28.974 68.199 0.00 0.00 -0.272 OA +ATOM 439 N LEU 46 -28.643 28.350 68.279 0.00 0.00 -0.346 N +ATOM 440 HN LEU 46 -27.965 27.710 68.693 1.00 0.00 0.163 HD +ATOM 441 CA LEU 46 -28.167 29.361 67.326 0.00 0.00 0.177 C +ATOM 442 C LEU 46 -26.792 29.000 66.718 0.00 0.00 0.241 C +ATOM 443 O LEU 46 -25.935 28.425 67.387 0.00 0.00 -0.271 OA +ATOM 444 CB LEU 46 -28.095 30.742 68.004 0.00 0.00 0.038 C +ATOM 445 CG LEU 46 -28.070 31.950 67.064 0.00 0.00 -0.020 C +ATOM 446 CD1 LEU 46 -29.465 32.238 66.505 0.00 0.00 0.009 C +ATOM 447 CD2 LEU 46 -27.467 33.172 67.759 0.00 0.00 0.009 C +ATOM 448 N ALA 47 -26.636 29.284 65.426 0.00 0.00 -0.346 N +ATOM 449 HN ALA 47 -27.424 29.691 64.922 1.00 0.00 0.163 HD +ATOM 450 CA ALA 47 -25.396 29.043 64.692 0.00 0.00 0.172 C +ATOM 451 C ALA 47 -24.879 30.410 64.203 0.00 0.00 0.240 C +ATOM 452 O ALA 47 -25.667 31.248 63.739 0.00 0.00 -0.271 OA +ATOM 453 CB ALA 47 -25.654 28.096 63.505 0.00 0.00 0.042 C +ATOM 454 N ALA 48 -23.568 30.645 64.309 0.00 0.00 -0.346 N +ATOM 455 HN ALA 48 -22.964 29.910 64.678 1.00 0.00 0.163 HD +ATOM 456 CA ALA 48 -22.964 31.930 63.911 0.00 0.00 0.172 C +ATOM 457 C ALA 48 -23.393 32.471 62.554 0.00 0.00 0.240 C +ATOM 458 O ALA 48 -23.594 33.673 62.394 0.00 0.00 -0.271 OA +ATOM 459 CB ALA 48 -21.428 31.849 63.981 0.00 0.00 0.042 C +ATOM 460 N THR 49 -23.563 31.583 61.587 0.00 0.00 -0.344 N +ATOM 461 HN THR 49 -23.399 30.597 61.792 1.00 0.00 0.163 HD +ATOM 462 CA THR 49 -23.976 31.960 60.239 0.00 0.00 0.205 C +ATOM 463 C THR 49 -25.218 32.877 60.133 0.00 0.00 0.243 C +ATOM 464 O THR 49 -25.285 33.763 59.261 0.00 0.00 -0.271 OA +ATOM 465 CB THR 49 -24.243 30.687 59.415 0.00 0.00 0.146 C +ATOM 466 OG1 THR 49 -23.053 29.918 59.568 0.00 0.00 -0.393 OA +ATOM 467 CG2 THR 49 -24.315 30.966 57.912 0.00 0.00 0.042 C +ATOM 468 HOG THR 49 -23.144 29.107 59.082 0.00 0.00 0.210 HD +ATOM 469 N GLN 50 -26.193 32.654 61.016 0.00 0.00 -0.346 N +ATOM 470 HN GLN 50 -26.059 31.923 61.715 1.00 0.00 0.163 HD +ATOM 471 CA GLN 50 -27.454 33.416 61.026 0.00 0.00 0.177 C +ATOM 472 C GLN 50 -27.231 34.853 61.420 0.00 0.00 0.241 C +ATOM 473 O GLN 50 -28.061 35.716 61.158 0.00 0.00 -0.271 OA +ATOM 474 CB GLN 50 -28.429 32.802 62.048 0.00 0.00 0.044 C +ATOM 475 CG GLN 50 -28.602 31.301 61.808 0.00 0.00 0.105 C +ATOM 476 CD GLN 50 -29.636 30.708 62.767 0.00 0.00 0.215 C +ATOM 477 OE1 GLN 50 -29.328 29.909 63.636 0.00 0.00 -0.274 OA +ATOM 478 NE2 GLN 50 -30.876 31.143 62.562 0.00 0.00 -0.370 N +ATOM 479 1HE2 GLN 50 -31.134 31.811 61.835 1.00 0.00 0.159 HD +ATOM 480 2HE2 GLN 50 -31.565 30.748 63.201 1.00 0.00 0.159 HD +ATOM 481 N VAL 51 -26.126 35.083 62.115 0.00 0.00 -0.346 N +ATOM 482 HN VAL 51 -25.510 34.300 62.332 1.00 0.00 0.163 HD +ATOM 483 CA VAL 51 -25.761 36.409 62.578 0.00 0.00 0.180 C +ATOM 484 C VAL 51 -24.754 37.106 61.640 0.00 0.00 0.241 C +ATOM 485 O VAL 51 -24.409 38.268 61.840 0.00 0.00 -0.271 OA +ATOM 486 CB VAL 51 -25.267 36.297 64.032 0.00 0.00 0.009 C +ATOM 487 CG1 VAL 51 -24.294 37.429 64.369 0.00 0.00 0.012 C +ATOM 488 CG2 VAL 51 -26.443 36.276 65.011 0.00 0.00 0.012 C +ATOM 489 N ASP 52 -24.370 36.419 60.566 0.00 0.00 -0.345 N +ATOM 490 HN ASP 52 -24.754 35.485 60.424 1.00 0.00 0.163 HD +ATOM 491 CA ASP 52 -23.421 36.941 59.578 0.00 0.00 0.186 C +ATOM 492 C ASP 52 -21.968 36.743 60.041 0.00 0.00 0.241 C +ATOM 493 O ASP 52 -21.073 37.482 59.635 0.00 0.00 -0.271 OA +ATOM 494 CB ASP 52 -23.723 38.417 59.260 0.00 0.00 0.147 C +ATOM 495 CG ASP 52 -23.149 38.924 57.935 0.00 0.00 0.175 C +ATOM 496 OD1 ASP 52 -22.859 38.136 57.022 0.00 0.00 -0.648 OA +ATOM 497 OD2 ASP 52 -23.000 40.203 57.859 0.00 0.00 -0.648 OA +ATOM 498 N ILE 53 -21.752 35.747 60.899 0.00 0.00 -0.346 N +ATOM 499 HN ILE 53 -22.546 35.195 61.223 1.00 0.00 0.163 HD +ATOM 500 CA ILE 53 -20.413 35.417 61.393 0.00 0.00 0.180 C +ATOM 501 C ILE 53 -20.102 34.016 60.875 0.00 0.00 0.241 C +ATOM 502 O ILE 53 -20.590 33.008 61.398 0.00 0.00 -0.271 OA +ATOM 503 CB ILE 53 -20.316 35.482 62.929 0.00 0.00 0.013 C +ATOM 504 CG1 ILE 53 -20.385 36.929 63.422 0.00 0.00 0.002 C +ATOM 505 CG2 ILE 53 -19.062 34.764 63.430 0.00 0.00 0.012 C +ATOM 506 CD1 ILE 53 -20.416 36.986 64.950 0.00 0.00 0.005 C +ATOM 507 N HIS 54 -19.258 33.956 59.856 0.00 0.00 -0.346 N +ATOM 508 HN HIS 54 -18.824 34.812 59.511 1.00 0.00 0.163 HD +ATOM 509 CA HIS 54 -18.945 32.695 59.228 0.00 0.00 0.182 C +ATOM 510 C HIS 54 -17.816 31.819 59.774 0.00 0.00 0.241 C +ATOM 511 O HIS 54 -16.825 31.534 59.078 0.00 0.00 -0.271 OA +ATOM 512 CB HIS 54 -18.877 32.907 57.704 0.00 0.00 0.093 C +ATOM 513 CG HIS 54 -20.110 33.552 57.118 0.00 0.00 0.028 A +ATOM 514 ND1 HIS 54 -20.218 34.916 56.914 0.00 0.00 -0.354 N +ATOM 515 HD1 HIS 54 -19.502 35.610 57.130 1.00 0.00 0.166 HD +ATOM 516 CD2 HIS 54 -21.285 33.005 56.694 0.00 0.00 0.114 A +ATOM 517 CE1 HIS 54 -21.409 35.168 56.391 0.00 0.00 0.180 A +ATOM 518 NE2 HIS 54 -22.069 33.982 56.256 0.00 0.00 -0.360 N +ATOM 519 HE2 HIS 54 -23.010 33.865 55.880 1.00 0.00 0.166 HD +ATOM 520 N GLN 55 -18.043 31.315 60.988 0.00 0.00 -0.346 N +ATOM 521 HN GLN 55 -18.911 31.575 61.456 1.00 0.00 0.163 HD +ATOM 522 CA GLN 55 -17.130 30.414 61.693 0.00 0.00 0.177 C +ATOM 523 C GLN 55 -17.979 29.314 62.332 0.00 0.00 0.241 C +ATOM 524 O GLN 55 -19.146 29.538 62.632 0.00 0.00 -0.271 OA +ATOM 525 CB GLN 55 -16.341 31.155 62.788 0.00 0.00 0.044 C +ATOM 526 CG GLN 55 -15.387 32.183 62.177 0.00 0.00 0.105 C +ATOM 527 CD GLN 55 -14.393 32.697 63.220 0.00 0.00 0.215 C +ATOM 528 OE1 GLN 55 -14.452 33.831 63.666 0.00 0.00 -0.274 OA +ATOM 529 NE2 GLN 55 -13.478 31.802 63.582 0.00 0.00 -0.370 N +ATOM 530 1HE2 GLN 55 -13.429 30.854 63.209 1.00 0.00 0.159 HD +ATOM 531 2HE2 GLN 55 -12.815 32.145 64.277 1.00 0.00 0.159 HD +ATOM 532 N ARG 56 -17.395 28.140 62.560 0.00 0.00 -0.346 N +ATOM 533 HN ARG 56 -16.407 28.025 62.332 1.00 0.00 0.163 HD +ATOM 534 CA ARG 56 -18.128 27.013 63.127 0.00 0.00 0.176 C +ATOM 535 C ARG 56 -18.429 27.085 64.600 0.00 0.00 0.241 C +ATOM 536 O ARG 56 -17.891 26.309 65.395 0.00 0.00 -0.271 OA +ATOM 537 CB ARG 56 -17.407 25.683 62.841 0.00 0.00 0.036 C +ATOM 538 CG ARG 56 -17.107 25.531 61.349 0.00 0.00 0.023 C +ATOM 539 CD ARG 56 -16.628 24.114 61.027 0.00 0.00 0.138 C +ATOM 540 NE ARG 56 -17.587 23.451 60.115 0.00 0.00 -0.227 N +ATOM 541 HE ARG 56 -17.715 23.849 59.184 1.00 0.00 0.177 HD +ATOM 542 CZ ARG 56 -18.303 22.353 60.438 0.00 0.00 0.665 C +ATOM 543 NH1 ARG 56 -18.152 21.813 61.655 0.00 0.00 -0.235 N +ATOM 544 1HH1 ARG 56 -17.506 22.226 62.328 1.00 0.00 0.174 HD +ATOM 545 2HH1 ARG 56 -18.693 20.983 61.899 1.00 0.00 0.174 HD +ATOM 546 NH2 ARG 56 -19.152 21.811 59.554 0.00 0.00 -0.235 N +ATOM 547 1HH2 ARG 56 -19.267 22.222 58.628 1.00 0.00 0.174 HD +ATOM 548 2HH2 ARG 56 -19.693 20.981 59.798 1.00 0.00 0.174 HD +ATOM 549 N ILE 57 -19.322 27.996 64.959 0.00 0.00 -0.346 N +ATOM 550 HN ILE 57 -19.737 28.597 64.247 1.00 0.00 0.163 HD +ATOM 551 CA ILE 57 -19.720 28.156 66.343 0.00 0.00 0.180 C +ATOM 552 C ILE 57 -21.233 27.945 66.444 0.00 0.00 0.241 C +ATOM 553 O ILE 57 -22.004 28.459 65.622 0.00 0.00 -0.271 OA +ATOM 554 CB ILE 57 -19.384 29.559 66.883 0.00 0.00 0.013 C +ATOM 555 CG1 ILE 57 -17.924 29.919 66.602 0.00 0.00 0.002 C +ATOM 556 CG2 ILE 57 -19.727 29.671 68.369 0.00 0.00 0.012 C +ATOM 557 CD1 ILE 57 -17.693 31.425 66.748 0.00 0.00 0.005 C +ATOM 558 N ILE 58 -21.638 27.185 67.455 0.00 0.00 -0.346 N +ATOM 559 HN ILE 58 -20.934 26.786 68.076 1.00 0.00 0.163 HD +ATOM 560 CA ILE 58 -23.050 26.893 67.720 0.00 0.00 0.180 C +ATOM 561 C ILE 58 -23.299 26.953 69.226 0.00 0.00 0.241 C +ATOM 562 O ILE 58 -22.511 26.426 70.010 0.00 0.00 -0.271 OA +ATOM 563 CB ILE 58 -23.411 25.467 67.265 0.00 0.00 0.013 C +ATOM 564 CG1 ILE 58 -23.482 25.380 65.739 0.00 0.00 0.002 C +ATOM 565 CG2 ILE 58 -24.706 24.991 67.927 0.00 0.00 0.012 C +ATOM 566 CD1 ILE 58 -23.338 23.933 65.264 0.00 0.00 0.005 C +ATOM 567 N VAL 59 -24.371 27.632 69.623 0.00 0.00 -0.346 N +ATOM 568 HN VAL 59 -24.935 28.118 68.925 1.00 0.00 0.163 HD +ATOM 569 CA VAL 59 -24.768 27.704 71.034 0.00 0.00 0.180 C +ATOM 570 C VAL 59 -26.176 27.072 71.120 0.00 0.00 0.241 C +ATOM 571 O VAL 59 -26.996 27.230 70.215 0.00 0.00 -0.271 OA +ATOM 572 CB VAL 59 -24.738 29.142 71.585 0.00 0.00 0.009 C +ATOM 573 CG1 VAL 59 -23.345 29.757 71.437 0.00 0.00 0.012 C +ATOM 574 CG2 VAL 59 -25.797 30.012 70.905 0.00 0.00 0.012 C +ATOM 575 N ILE 60 -26.409 26.306 72.172 0.00 0.00 -0.346 N +ATOM 576 HN ILE 60 -25.672 26.201 72.870 1.00 0.00 0.163 HD +ATOM 577 CA ILE 60 -27.667 25.605 72.382 0.00 0.00 0.180 C +ATOM 578 C ILE 60 -28.020 25.650 73.870 0.00 0.00 0.241 C +ATOM 579 O ILE 60 -27.162 25.404 74.724 0.00 0.00 -0.271 OA +ATOM 580 CB ILE 60 -27.523 24.119 72.006 0.00 0.00 0.013 C +ATOM 581 CG1 ILE 60 -27.531 23.935 70.487 0.00 0.00 0.002 C +ATOM 582 CG2 ILE 60 -28.596 23.272 72.692 0.00 0.00 0.012 C +ATOM 583 CD1 ILE 60 -27.204 22.489 70.108 0.00 0.00 0.005 C +ATOM 584 N ASP 61 -29.275 25.976 74.179 0.00 0.00 -0.345 N +ATOM 585 HN ASP 61 -29.918 26.235 73.431 1.00 0.00 0.163 HD +ATOM 586 CA ASP 61 -29.754 25.972 75.558 0.00 0.00 0.186 C +ATOM 587 C ASP 61 -31.226 25.582 75.548 0.00 0.00 0.241 C +ATOM 588 O ASP 61 -32.097 26.333 75.078 0.00 0.00 -0.271 OA +ATOM 589 CB ASP 61 -29.566 27.317 76.284 0.00 0.00 0.147 C +ATOM 590 CG ASP 61 -29.884 27.294 77.780 0.00 0.00 0.175 C +ATOM 591 OD1 ASP 61 -30.090 26.224 78.373 0.00 0.00 -0.648 OA +ATOM 592 OD2 ASP 61 -29.918 28.452 78.349 0.00 0.00 -0.648 OA +ATOM 593 N VAL 62 -31.471 24.399 76.097 0.00 0.00 -0.346 N +ATOM 594 HN VAL 62 -30.689 23.886 76.503 1.00 0.00 0.163 HD +ATOM 595 CA VAL 62 -32.789 23.795 76.152 0.00 0.00 0.180 C +ATOM 596 C VAL 62 -33.504 23.907 77.512 0.00 0.00 0.241 C +ATOM 597 O VAL 62 -34.710 23.684 77.605 0.00 0.00 -0.271 OA +ATOM 598 CB VAL 62 -32.664 22.319 75.732 0.00 0.00 0.009 C +ATOM 599 CG1 VAL 62 -34.043 21.689 75.525 0.00 0.00 0.012 C +ATOM 600 CG2 VAL 62 -31.803 22.178 74.475 0.00 0.00 0.012 C +ATOM 601 N SER 63 -32.767 24.294 78.548 0.00 0.00 -0.344 N +ATOM 602 HN SER 63 -31.782 24.512 78.399 1.00 0.00 0.163 HD +ATOM 603 CA SER 63 -33.322 24.418 79.895 0.00 0.00 0.200 C +ATOM 604 C SER 63 -34.392 25.503 80.034 0.00 0.00 0.243 C +ATOM 605 O SER 63 -34.217 26.612 79.554 0.00 0.00 -0.271 OA +ATOM 606 CB SER 63 -32.190 24.693 80.903 0.00 0.00 0.199 C +ATOM 607 OG SER 63 -31.607 25.979 80.712 0.00 0.00 -0.398 OA +ATOM 608 HOG SER 63 -30.917 26.104 81.353 0.00 0.00 0.209 HD +ATOM 609 N GLU 64 -35.471 25.182 80.739 0.00 0.00 -0.346 N +ATOM 610 HN GLU 64 -35.533 24.242 81.130 1.00 0.00 0.163 HD +ATOM 611 CA GLU 64 -36.576 26.113 80.983 0.00 0.00 0.177 C +ATOM 612 C GLU 64 -36.076 27.378 81.672 0.00 0.00 0.241 C +ATOM 613 O GLU 64 -36.529 28.498 81.416 0.00 0.00 -0.271 OA +ATOM 614 CB GLU 64 -37.602 25.437 81.911 0.00 0.00 0.045 C +ATOM 615 CG GLU 64 -38.481 26.478 82.608 0.00 0.00 0.116 C +ATOM 616 CD GLU 64 -39.277 25.846 83.751 0.00 0.00 0.172 C +ATOM 617 OE1 GLU 64 -38.741 25.008 84.492 0.00 0.00 -0.648 OA +ATOM 618 OE2 GLU 64 -40.496 26.255 83.858 0.00 0.00 -0.648 OA +ATOM 619 N ASN 65 -35.151 27.150 82.584 0.00 0.00 -0.346 N +ATOM 620 HN ASN 65 -34.840 26.188 82.721 1.00 0.00 0.163 HD +ATOM 621 CA ASN 65 -34.551 28.182 83.402 0.00 0.00 0.185 C +ATOM 622 C ASN 65 -33.387 28.946 82.752 0.00 0.00 0.241 C +ATOM 623 O ASN 65 -32.827 29.858 83.368 0.00 0.00 -0.271 OA +ATOM 624 CB ASN 65 -34.115 27.534 84.729 0.00 0.00 0.137 C +ATOM 625 CG ASN 65 -33.869 26.034 84.552 0.00 0.00 0.217 C +ATOM 626 OD1 ASN 65 -34.670 25.198 84.937 0.00 0.00 -0.274 OA +ATOM 627 ND2 ASN 65 -32.720 25.742 83.951 0.00 0.00 -0.370 N +ATOM 628 1HD2 ASN 65 -32.556 24.742 83.833 1.00 0.00 0.159 HD +ATOM 629 2HD2 ASN 65 -32.050 26.441 83.629 1.00 0.00 0.159 HD +ATOM 630 N ARG 66 -33.074 28.619 81.496 0.00 0.00 -0.346 N +ATOM 631 HN ARG 66 -33.628 27.902 81.027 1.00 0.00 0.163 HD +ATOM 632 CA ARG 66 -31.967 29.244 80.757 0.00 0.00 0.176 C +ATOM 633 C ARG 66 -30.624 29.179 81.507 0.00 0.00 0.241 C +ATOM 634 O ARG 66 -29.906 30.168 81.588 0.00 0.00 -0.271 OA +ATOM 635 CB ARG 66 -32.285 30.708 80.399 0.00 0.00 0.036 C +ATOM 636 CG ARG 66 -33.422 30.788 79.378 0.00 0.00 0.023 C +ATOM 637 CD ARG 66 -33.649 32.231 78.923 0.00 0.00 0.138 C +ATOM 638 NE ARG 66 -34.921 32.331 78.174 0.00 0.00 -0.227 N +ATOM 639 HE ARG 66 -35.371 31.465 77.877 1.00 0.00 0.177 HD +ATOM 640 CZ ARG 66 -35.524 33.498 77.859 0.00 0.00 0.665 C +ATOM 641 NH1 ARG 66 -34.952 34.648 78.238 0.00 0.00 -0.235 N +ATOM 642 1HH1 ARG 66 -34.074 34.643 78.757 1.00 0.00 0.174 HD +ATOM 643 2HH1 ARG 66 -35.407 35.529 78.000 1.00 0.00 0.174 HD +ATOM 644 NH2 ARG 66 -36.677 33.504 77.177 0.00 0.00 -0.235 N +ATOM 645 1HH2 ARG 66 -37.113 32.628 76.888 1.00 0.00 0.174 HD +ATOM 646 2HH2 ARG 66 -37.132 34.385 76.939 1.00 0.00 0.174 HD +ATOM 647 N ASP 67 -30.270 28.006 82.023 0.00 0.00 -0.346 N +ATOM 648 HN ASP 67 -30.883 27.200 81.902 1.00 0.00 0.163 HD +ATOM 649 CA ASP 67 -29.017 27.852 82.762 0.00 0.00 0.186 C +ATOM 650 C ASP 67 -28.300 26.528 82.530 0.00 0.00 0.241 C +ATOM 651 O ASP 67 -27.741 25.936 83.457 0.00 0.00 -0.271 OA +ATOM 652 CB ASP 67 -29.240 28.061 84.271 0.00 0.00 0.147 C +ATOM 653 CG ASP 67 -30.355 27.211 84.884 0.00 0.00 0.175 C +ATOM 654 OD1 ASP 67 -30.300 25.972 84.860 0.00 0.00 -0.648 OA +ATOM 655 OD2 ASP 67 -31.324 27.880 85.410 0.00 0.00 -0.648 OA +ATOM 656 N GLU 68 -28.350 26.052 81.294 0.00 0.00 -0.346 N +ATOM 657 HN GLU 68 -28.868 26.575 80.587 1.00 0.00 0.163 HD +ATOM 658 CA GLU 68 -27.694 24.812 80.907 0.00 0.00 0.177 C +ATOM 659 C GLU 68 -27.190 25.084 79.499 0.00 0.00 0.241 C +ATOM 660 O GLU 68 -27.811 24.686 78.512 0.00 0.00 -0.271 OA +ATOM 661 CB GLU 68 -28.690 23.638 80.924 0.00 0.00 0.045 C +ATOM 662 CG GLU 68 -29.195 23.368 82.343 0.00 0.00 0.116 C +ATOM 663 CD GLU 68 -30.185 22.201 82.360 0.00 0.00 0.172 C +ATOM 664 OE1 GLU 68 -30.473 21.617 81.305 0.00 0.00 -0.648 OA +ATOM 665 OE2 GLU 68 -30.660 21.906 83.522 0.00 0.00 -0.648 OA +ATOM 666 N ARG 69 -26.115 25.864 79.426 0.00 0.00 -0.346 N +ATOM 667 HN ARG 69 -25.702 26.206 80.294 1.00 0.00 0.163 HD +ATOM 668 CA ARG 69 -25.500 26.252 78.163 0.00 0.00 0.176 C +ATOM 669 C ARG 69 -24.633 25.149 77.536 0.00 0.00 0.241 C +ATOM 670 O ARG 69 -23.955 24.388 78.233 0.00 0.00 -0.271 OA +ATOM 671 CB ARG 69 -24.692 27.548 78.361 0.00 0.00 0.036 C +ATOM 672 CG ARG 69 -25.610 28.715 78.730 0.00 0.00 0.023 C +ATOM 673 CD ARG 69 -24.806 30.002 78.931 0.00 0.00 0.138 C +ATOM 674 NE ARG 69 -25.632 31.176 78.572 0.00 0.00 -0.227 N +ATOM 675 HE ARG 69 -26.646 31.082 78.627 1.00 0.00 0.177 HD +ATOM 676 CZ ARG 69 -25.128 32.364 78.176 0.00 0.00 0.665 C +ATOM 677 NH1 ARG 69 -23.798 32.510 78.095 0.00 0.00 -0.235 N +ATOM 678 1HH1 ARG 69 -23.177 31.736 78.330 1.00 0.00 0.174 HD +ATOM 679 2HH1 ARG 69 -23.417 33.408 77.796 1.00 0.00 0.174 HD +ATOM 680 NH2 ARG 69 -25.944 33.381 77.867 0.00 0.00 -0.235 N +ATOM 681 1HH2 ARG 69 -26.956 33.270 77.929 1.00 0.00 0.174 HD +ATOM 682 2HH2 ARG 69 -25.563 34.279 77.568 1.00 0.00 0.174 HD +ATOM 683 N LEU 70 -24.734 25.022 76.219 0.00 0.00 -0.346 N +ATOM 684 HN LEU 70 -25.371 25.639 75.715 1.00 0.00 0.163 HD +ATOM 685 CA LEU 70 -23.970 24.035 75.462 0.00 0.00 0.177 C +ATOM 686 C LEU 70 -23.327 24.803 74.315 0.00 0.00 0.241 C +ATOM 687 O LEU 70 -24.016 25.513 73.571 0.00 0.00 -0.271 OA +ATOM 688 CB LEU 70 -24.898 22.938 74.906 0.00 0.00 0.038 C +ATOM 689 CG LEU 70 -24.216 21.820 74.115 0.00 0.00 -0.020 C +ATOM 690 CD1 LEU 70 -23.362 20.943 75.033 0.00 0.00 0.009 C +ATOM 691 CD2 LEU 70 -25.241 21.001 73.330 0.00 0.00 0.009 C +ATOM 692 N VAL 71 -22.002 24.709 74.226 0.00 0.00 -0.346 N +ATOM 693 HN VAL 71 -21.504 24.143 74.912 1.00 0.00 0.163 HD +ATOM 694 CA VAL 71 -21.234 25.386 73.183 0.00 0.00 0.180 C +ATOM 695 C VAL 71 -20.555 24.345 72.289 0.00 0.00 0.241 C +ATOM 696 O VAL 71 -19.862 23.448 72.778 0.00 0.00 -0.271 OA +ATOM 697 CB VAL 71 -20.175 26.324 73.791 0.00 0.00 0.009 C +ATOM 698 CG1 VAL 71 -19.304 26.949 72.699 0.00 0.00 0.012 C +ATOM 699 CG2 VAL 71 -20.830 27.404 74.655 0.00 0.00 0.012 C +ATOM 700 N LEU 72 -20.797 24.443 70.988 0.00 0.00 -0.346 N +ATOM 701 HN LEU 72 -21.407 25.189 70.653 1.00 0.00 0.163 HD +ATOM 702 CA LEU 72 -20.219 23.519 70.024 0.00 0.00 0.177 C +ATOM 703 C LEU 72 -19.393 24.288 69.002 0.00 0.00 0.241 C +ATOM 704 O LEU 72 -19.945 24.942 68.097 0.00 0.00 -0.271 OA +ATOM 705 CB LEU 72 -21.305 22.727 69.272 0.00 0.00 0.038 C +ATOM 706 CG LEU 72 -22.192 21.824 70.131 0.00 0.00 -0.020 C +ATOM 707 CD1 LEU 72 -23.054 20.911 69.257 0.00 0.00 0.009 C +ATOM 708 CD2 LEU 72 -21.357 21.032 71.138 0.00 0.00 0.009 C +ATOM 709 N ILE 73 -18.074 24.239 69.191 0.00 0.00 -0.346 N +ATOM 710 HN ILE 73 -17.718 23.724 69.996 1.00 0.00 0.163 HD +ATOM 711 CA ILE 73 -17.115 24.887 68.301 0.00 0.00 0.180 C +ATOM 712 C ILE 73 -16.440 23.758 67.523 0.00 0.00 0.241 C +ATOM 713 O ILE 73 -16.048 22.734 68.085 0.00 0.00 -0.271 OA +ATOM 714 CB ILE 73 -16.117 25.757 69.087 0.00 0.00 0.013 C +ATOM 715 CG1 ILE 73 -16.754 27.084 69.504 0.00 0.00 0.002 C +ATOM 716 CG2 ILE 73 -14.826 25.965 68.292 0.00 0.00 0.012 C +ATOM 717 CD1 ILE 73 -15.766 27.942 70.296 0.00 0.00 0.005 C +ATOM 718 N ASN 74 -16.363 23.924 66.217 0.00 0.00 -0.346 N +ATOM 719 HN ASN 74 -16.710 24.790 65.804 1.00 0.00 0.163 HD +ATOM 720 CA ASN 74 -15.794 22.900 65.351 0.00 0.00 0.185 C +ATOM 721 C ASN 74 -16.402 21.535 65.657 0.00 0.00 0.243 C +ATOM 722 O ASN 74 -15.694 20.622 66.100 0.00 0.00 -0.271 OA +ATOM 723 CB ASN 74 -14.263 22.819 65.494 0.00 0.00 0.137 C +ATOM 724 CG ASN 74 -13.596 24.100 64.988 0.00 0.00 0.217 C +ATOM 725 OD1 ASN 74 -14.182 24.892 64.269 0.00 0.00 -0.274 OA +ATOM 726 ND2 ASN 74 -12.342 24.256 65.402 0.00 0.00 -0.370 N +ATOM 727 1HD2 ASN 74 -11.897 25.110 65.065 1.00 0.00 0.159 HD +ATOM 728 2HD2 ASN 74 -11.852 23.594 66.003 1.00 0.00 0.159 HD +ATOM 729 N PRO 75 -17.743 21.405 65.529 0.00 0.00 -0.337 N +ATOM 730 CA PRO 75 -18.369 20.103 65.801 0.00 0.00 0.179 C +ATOM 731 C PRO 75 -18.171 19.143 64.622 0.00 0.00 0.241 C +ATOM 732 O PRO 75 -18.089 19.548 63.475 0.00 0.00 -0.271 OA +ATOM 733 CB PRO 75 -19.771 20.383 66.160 0.00 0.00 0.037 C +ATOM 734 CG PRO 75 -20.064 21.776 65.626 0.00 0.00 0.022 C +ATOM 735 CD PRO 75 -18.736 22.432 65.283 0.00 0.00 0.127 C +ATOM 736 N GLU 76 -18.149 17.862 64.918 0.00 0.00 -0.346 N +ATOM 737 HN GLU 76 -18.283 17.581 65.889 1.00 0.00 0.163 HD +ATOM 738 CA GLU 76 -17.943 16.839 63.923 0.00 0.00 0.177 C +ATOM 739 C GLU 76 -18.879 15.709 64.287 0.00 0.00 0.241 C +ATOM 740 O GLU 76 -18.950 15.317 65.448 0.00 0.00 -0.271 OA +ATOM 741 CB GLU 76 -16.496 16.323 64.027 0.00 0.00 0.045 C +ATOM 742 CG GLU 76 -16.166 15.376 62.871 0.00 0.00 0.116 C +ATOM 743 CD GLU 76 -14.923 14.541 63.184 0.00 0.00 0.172 C +ATOM 744 OE1 GLU 76 -14.089 14.954 64.004 0.00 0.00 -0.648 OA +ATOM 745 OE2 GLU 76 -14.840 13.426 62.542 0.00 0.00 -0.648 OA +ATOM 746 N LEU 77 -19.622 15.205 63.309 0.00 0.00 -0.346 N +ATOM 747 HN LEU 77 -19.546 15.596 62.370 1.00 0.00 0.163 HD +ATOM 748 CA LEU 77 -20.547 14.099 63.553 0.00 0.00 0.177 C +ATOM 749 C LEU 77 -19.771 12.794 63.491 0.00 0.00 0.241 C +ATOM 750 O LEU 77 -19.162 12.492 62.475 0.00 0.00 -0.271 OA +ATOM 751 CB LEU 77 -21.663 14.076 62.492 0.00 0.00 0.038 C +ATOM 752 CG LEU 77 -22.646 12.907 62.578 0.00 0.00 -0.020 C +ATOM 753 CD1 LEU 77 -23.457 12.966 63.874 0.00 0.00 0.009 C +ATOM 754 CD2 LEU 77 -23.546 12.855 61.342 0.00 0.00 0.009 C +ATOM 755 N LEU 78 -19.771 12.028 64.575 0.00 0.00 -0.346 N +ATOM 756 HN LEU 78 -20.271 12.328 65.412 1.00 0.00 0.163 HD +ATOM 757 CA LEU 78 -19.056 10.759 64.569 0.00 0.00 0.177 C +ATOM 758 C LEU 78 -19.949 9.623 64.071 0.00 0.00 0.241 C +ATOM 759 O LEU 78 -19.504 8.776 63.304 0.00 0.00 -0.271 OA +ATOM 760 CB LEU 78 -18.489 10.434 65.964 0.00 0.00 0.038 C +ATOM 761 CG LEU 78 -17.677 11.545 66.633 0.00 0.00 -0.020 C +ATOM 762 CD1 LEU 78 -17.123 11.082 67.982 0.00 0.00 0.009 C +ATOM 763 CD2 LEU 78 -16.572 12.052 65.703 0.00 0.00 0.009 C +ATOM 764 N GLU 79 -21.207 9.608 64.512 0.00 0.00 -0.346 N +ATOM 765 HN GLU 79 -21.513 10.339 65.154 1.00 0.00 0.163 HD +ATOM 766 CA GLU 79 -22.164 8.579 64.107 0.00 0.00 0.177 C +ATOM 767 C GLU 79 -23.598 9.074 64.262 0.00 0.00 0.241 C +ATOM 768 O GLU 79 -23.833 10.086 64.915 0.00 0.00 -0.271 OA +ATOM 769 CB GLU 79 -21.956 7.293 64.928 0.00 0.00 0.045 C +ATOM 770 CG GLU 79 -21.633 7.620 66.387 0.00 0.00 0.116 C +ATOM 771 CD GLU 79 -21.078 6.393 67.114 0.00 0.00 0.172 C +ATOM 772 OE1 GLU 79 -21.666 5.943 68.108 0.00 0.00 -0.648 OA +ATOM 773 OE2 GLU 79 -19.996 5.904 66.610 0.00 0.00 -0.648 OA +ATOM 774 N LYS 80 -24.536 8.382 63.621 0.00 0.00 -0.346 N +ATOM 775 HN LYS 80 -24.252 7.572 63.070 1.00 0.00 0.163 HD +ATOM 776 CA LYS 80 -25.958 8.729 63.670 0.00 0.00 0.176 C +ATOM 777 C LYS 80 -26.799 7.479 63.437 0.00 0.00 0.241 C +ATOM 778 O LYS 80 -26.318 6.516 62.842 0.00 0.00 -0.271 OA +ATOM 779 CB LYS 80 -26.311 9.791 62.612 0.00 0.00 0.035 C +ATOM 780 CG LYS 80 -26.094 9.249 61.198 0.00 0.00 0.004 C +ATOM 781 CD LYS 80 -26.362 10.331 60.149 0.00 0.00 0.027 C +ATOM 782 CE LYS 80 -26.673 9.708 58.787 0.00 0.00 0.229 C +ATOM 783 NZ LYS 80 -27.052 10.750 57.818 0.00 0.00 -0.079 N +ATOM 784 HZ1 LYS 80 -27.259 10.335 56.910 1.00 0.00 0.274 HD +ATOM 785 HZ2 LYS 80 -26.342 11.479 57.748 1.00 0.00 0.274 HD +ATOM 786 HZ3 LYS 80 -27.825 11.322 58.159 1.00 0.00 0.274 HD +ATOM 787 N SER 81 -28.043 7.484 63.920 0.00 0.00 -0.344 N +ATOM 788 HN SER 81 -28.379 8.302 64.428 1.00 0.00 0.163 HD +ATOM 789 CA SER 81 -28.935 6.336 63.734 0.00 0.00 0.200 C +ATOM 790 C SER 81 -30.416 6.700 63.833 0.00 0.00 0.242 C +ATOM 791 O SER 81 -30.784 7.646 64.537 0.00 0.00 -0.271 OA +ATOM 792 CB SER 81 -28.602 5.209 64.729 0.00 0.00 0.199 C +ATOM 793 OG SER 81 -28.818 5.608 66.080 0.00 0.00 -0.398 OA +ATOM 794 HOG SER 81 -28.601 4.883 66.655 0.00 0.00 0.209 HD +ATOM 795 N GLY 82 -31.244 5.936 63.119 0.00 0.00 -0.350 N +ATOM 796 HN GLY 82 -30.849 5.178 62.562 1.00 0.00 0.163 HD +ATOM 797 CA GLY 82 -32.697 6.136 63.098 0.00 0.00 0.225 C +ATOM 798 C GLY 82 -33.269 7.383 62.423 0.00 0.00 0.236 C +ATOM 799 O GLY 82 -32.528 8.223 61.892 0.00 0.00 -0.272 OA +ATOM 800 N GLU 83 -34.603 7.469 62.365 0.00 0.00 -0.346 N +ATOM 801 HN GLU 83 -35.167 6.699 62.726 1.00 0.00 0.163 HD +ATOM 802 CA GLU 83 -35.280 8.649 61.792 0.00 0.00 0.177 C +ATOM 803 C GLU 83 -36.300 9.160 62.806 0.00 0.00 0.241 C +ATOM 804 O GLU 83 -36.808 8.397 63.635 0.00 0.00 -0.271 OA +ATOM 805 CB GLU 83 -36.014 8.376 60.466 0.00 0.00 0.045 C +ATOM 806 CG GLU 83 -35.522 7.077 59.824 0.00 0.00 0.116 C +ATOM 807 CD GLU 83 -35.955 5.862 60.646 0.00 0.00 0.172 C +ATOM 808 OE1 GLU 83 -37.142 5.731 60.982 0.00 0.00 -0.648 OA +ATOM 809 OE2 GLU 83 -35.010 5.033 60.935 0.00 0.00 -0.648 OA +ATOM 810 N THR 84 -36.634 10.436 62.699 0.00 0.00 -0.344 N +ATOM 811 HN THR 84 -36.229 10.993 61.947 1.00 0.00 0.163 HD +ATOM 812 CA THR 84 -37.554 11.061 63.616 0.00 0.00 0.205 C +ATOM 813 C THR 84 -37.892 12.387 62.992 0.00 0.00 0.243 C +ATOM 814 O THR 84 -37.460 12.660 61.871 0.00 0.00 -0.271 OA +ATOM 815 CB THR 84 -36.910 11.254 65.001 0.00 0.00 0.146 C +ATOM 816 OG1 THR 84 -37.998 11.631 65.841 0.00 0.00 -0.393 OA +ATOM 817 CG2 THR 84 -35.970 12.461 65.047 0.00 0.00 0.042 C +ATOM 818 HOG THR 84 -37.674 11.769 66.723 0.00 0.00 0.210 HD +ATOM 819 N GLY 85 -38.661 13.203 63.704 0.00 0.00 -0.350 N +ATOM 820 HN GLY 85 -38.975 12.922 64.633 1.00 0.00 0.163 HD +ATOM 821 CA GLY 85 -39.055 14.486 63.171 0.00 0.00 0.225 C +ATOM 822 C GLY 85 -40.122 15.183 63.989 0.00 0.00 0.236 C +ATOM 823 O GLY 85 -41.127 14.572 64.410 0.00 0.00 -0.272 OA +ATOM 824 N ILE 86 -39.883 16.462 64.250 0.00 0.00 -0.346 N +ATOM 825 HN ILE 86 -39.008 16.877 63.929 1.00 0.00 0.163 HD +ATOM 826 CA ILE 86 -40.832 17.292 64.982 0.00 0.00 0.180 C +ATOM 827 C ILE 86 -41.052 18.502 64.094 0.00 0.00 0.241 C +ATOM 828 O ILE 86 -40.422 18.608 63.024 0.00 0.00 -0.271 OA +ATOM 829 CB ILE 86 -40.311 17.728 66.364 0.00 0.00 0.013 C +ATOM 830 CG1 ILE 86 -39.010 18.523 66.234 0.00 0.00 0.002 C +ATOM 831 CG2 ILE 86 -40.158 16.525 67.297 0.00 0.00 0.012 C +ATOM 832 CD1 ILE 86 -38.500 18.967 67.607 0.00 0.00 0.005 C +ATOM 833 N GLU 87 -41.997 19.362 64.463 0.00 0.00 -0.346 N +ATOM 834 HN GLU 87 -42.543 19.183 65.306 1.00 0.00 0.163 HD +ATOM 835 CA GLU 87 -42.259 20.563 63.669 0.00 0.00 0.177 C +ATOM 836 C GLU 87 -41.224 21.557 64.144 0.00 0.00 0.241 C +ATOM 837 O GLU 87 -41.158 21.846 65.332 0.00 0.00 -0.271 OA +ATOM 838 CB GLU 87 -43.685 21.105 63.880 0.00 0.00 0.045 C +ATOM 839 CG GLU 87 -44.725 20.168 63.260 0.00 0.00 0.116 C +ATOM 840 CD GLU 87 -46.103 20.831 63.217 0.00 0.00 0.172 C +ATOM 841 OE1 GLU 87 -46.206 22.058 63.365 0.00 0.00 -0.648 OA +ATOM 842 OE2 GLU 87 -47.090 20.024 63.021 0.00 0.00 -0.648 OA +ATOM 843 N GLU 88 -40.358 21.990 63.232 0.00 0.00 -0.346 N +ATOM 844 HN GLU 88 -40.457 21.668 62.269 1.00 0.00 0.163 HD +ATOM 845 CA GLU 88 -39.270 22.909 63.557 0.00 0.00 0.177 C +ATOM 846 C GLU 88 -39.521 24.262 62.975 0.00 0.00 0.240 C +ATOM 847 O GLU 88 -40.094 24.395 61.898 0.00 0.00 -0.271 OA +ATOM 848 CB GLU 88 -37.934 22.424 62.964 0.00 0.00 0.045 C +ATOM 849 CG GLU 88 -37.593 21.017 63.458 0.00 0.00 0.116 C +ATOM 850 CD GLU 88 -36.268 20.534 62.865 0.00 0.00 0.172 C +ATOM 851 OE1 GLU 88 -35.450 21.354 62.424 0.00 0.00 -0.648 OA +ATOM 852 OE2 GLU 88 -36.102 19.254 62.873 0.00 0.00 -0.648 OA +ATOM 853 N GLY 89 -39.110 25.271 63.713 0.00 0.00 -0.351 N +ATOM 854 HN GLY 89 -38.707 25.098 64.634 1.00 0.00 0.163 HD +ATOM 855 CA GLY 89 -39.229 26.621 63.222 0.00 0.00 0.225 C +ATOM 856 C GLY 89 -37.794 27.111 63.214 0.00 0.00 0.236 C +ATOM 857 O GLY 89 -36.928 26.541 63.898 0.00 0.00 -0.272 OA +ATOM 858 N CYM 90 -37.526 28.158 62.455 0.00 0.00 -0.346 N +ATOM 859 HN CYM 90 -38.273 28.590 61.910 1.00 0.00 0.163 HD +ATOM 860 CA CYM 90 -36.179 28.703 62.386 0.00 0.00 0.186 C +ATOM 861 C CYM 90 -36.254 30.222 62.482 0.00 0.00 0.241 C +ATOM 862 O CYM 90 -37.153 30.835 61.900 0.00 0.00 -0.271 OA +ATOM 863 CB CYM 90 -35.505 28.265 61.073 0.00 0.00 0.120 C +ATOM 864 SG CYM 90 -33.933 29.100 60.707 0.00 0.00 -0.095 SA +ATOM 865 N LEU 91 -35.341 30.826 63.242 0.00 0.00 -0.346 N +ATOM 866 HN LEU 91 -34.648 30.264 63.736 1.00 0.00 0.163 HD +ATOM 867 CA LEU 91 -35.317 32.287 63.380 0.00 0.00 0.177 C +ATOM 868 C LEU 91 -35.084 32.953 62.006 0.00 0.00 0.241 C +ATOM 869 O LEU 91 -35.606 34.032 61.728 0.00 0.00 -0.271 OA +ATOM 870 CB LEU 91 -34.261 32.719 64.414 0.00 0.00 0.038 C +ATOM 871 CG LEU 91 -34.478 32.220 65.844 0.00 0.00 -0.020 C +ATOM 872 CD1 LEU 91 -33.250 32.495 66.713 0.00 0.00 0.009 C +ATOM 873 CD2 LEU 91 -35.752 32.816 66.446 0.00 0.00 0.009 C +ATOM 874 N SER 92 -34.364 32.270 61.119 0.00 0.00 -0.344 N +ATOM 875 HN SER 92 -33.995 31.355 61.377 1.00 0.00 0.163 HD +ATOM 876 CA SER 92 -34.087 32.801 59.779 0.00 0.00 0.200 C +ATOM 877 C SER 92 -35.284 32.674 58.816 0.00 0.00 0.243 C +ATOM 878 O SER 92 -35.308 33.292 57.746 0.00 0.00 -0.271 OA +ATOM 879 CB SER 92 -32.826 32.130 59.205 0.00 0.00 0.199 C +ATOM 880 OG SER 92 -31.686 32.336 60.035 0.00 0.00 -0.398 OA +ATOM 881 HOG SER 92 -30.935 31.906 59.643 0.00 0.00 0.209 HD +ATOM 882 N ILE 93 -36.274 31.867 59.195 0.00 0.00 -0.346 N +ATOM 883 HN ILE 93 -36.181 31.355 60.072 1.00 0.00 0.163 HD +ATOM 884 CA ILE 93 -37.492 31.686 58.400 0.00 0.00 0.181 C +ATOM 885 C ILE 93 -38.566 32.129 59.418 0.00 0.00 0.247 C +ATOM 886 O ILE 93 -39.492 31.370 59.746 0.00 0.00 -0.271 OA +ATOM 887 CB ILE 93 -37.635 30.217 57.960 0.00 0.00 0.013 C +ATOM 888 CG1 ILE 93 -36.395 29.752 57.193 0.00 0.00 0.002 C +ATOM 889 CG2 ILE 93 -38.919 30.008 57.155 0.00 0.00 0.012 C +ATOM 890 CD1 ILE 93 -36.475 28.256 56.878 0.00 0.00 0.005 C +ATOM 891 N PRO 94 -38.499 33.422 59.821 0.00 0.00 -0.311 N +ATOM 892 CA PRO 94 -39.276 34.225 60.766 0.00 0.00 0.101 C +ATOM 893 C PRO 94 -40.304 33.549 61.670 0.00 0.00 0.268 C +ATOM 894 O PRO 94 -40.077 33.409 62.875 0.00 0.00 -0.266 OA +ATOM 895 CB PRO 94 -39.058 35.585 60.572 0.00 0.00 0.010 C +ATOM 896 CG PRO 94 -38.540 35.674 59.145 0.00 0.00 0.050 C +ATOM 897 CD PRO 94 -38.132 34.277 58.709 0.00 0.00 0.136 C +ATOM 898 N GLU 95 -41.425 33.126 61.092 0.00 0.00 -0.342 N +ATOM 899 HN GLU 95 -41.526 33.233 60.083 1.00 0.00 0.163 HD +ATOM 900 CA GLU 95 -42.517 32.515 61.844 0.00 0.00 0.177 C +ATOM 901 C GLU 95 -43.183 31.362 61.091 0.00 0.00 0.241 C +ATOM 902 O GLU 95 -44.405 31.346 60.909 0.00 0.00 -0.271 OA +ATOM 903 CB GLU 95 -43.570 33.595 62.152 0.00 0.00 0.045 C +ATOM 904 CG GLU 95 -42.946 34.770 62.908 0.00 0.00 0.116 C +ATOM 905 CD GLU 95 -43.884 35.979 62.914 0.00 0.00 0.172 C +ATOM 906 OE1 GLU 95 -44.156 36.558 61.852 0.00 0.00 -0.648 OA +ATOM 907 OE2 GLU 95 -44.338 36.311 64.074 0.00 0.00 -0.648 OA +ATOM 908 N GLN 96 -42.396 30.375 60.691 0.00 0.00 -0.346 N +ATOM 909 HN GLN 96 -41.398 30.410 60.901 1.00 0.00 0.163 HD +ATOM 910 CA GLN 96 -42.934 29.244 59.958 0.00 0.00 0.177 C +ATOM 911 C GLN 96 -42.446 27.975 60.640 0.00 0.00 0.241 C +ATOM 912 O GLN 96 -41.394 27.982 61.280 0.00 0.00 -0.271 OA +ATOM 913 CB GLN 96 -42.470 29.306 58.491 0.00 0.00 0.044 C +ATOM 914 CG GLN 96 -43.659 29.500 57.548 0.00 0.00 0.105 C +ATOM 915 CD GLN 96 -44.346 30.844 57.801 0.00 0.00 0.215 C +ATOM 916 OE1 GLN 96 -43.720 31.889 57.864 0.00 0.00 -0.274 OA +ATOM 917 NE2 GLN 96 -45.666 30.758 57.943 0.00 0.00 -0.370 N +ATOM 918 1HE2 GLN 96 -46.189 29.884 57.890 1.00 0.00 0.159 HD +ATOM 919 2HE2 GLN 96 -46.124 31.654 58.112 1.00 0.00 0.159 HD +ATOM 920 N ARG 97 -43.231 26.906 60.542 0.00 0.00 -0.346 N +ATOM 921 HN ARG 97 -44.107 26.984 60.026 1.00 0.00 0.163 HD +ATOM 922 CA ARG 97 -42.881 25.625 61.148 0.00 0.00 0.176 C +ATOM 923 C ARG 97 -43.214 24.483 60.227 0.00 0.00 0.241 C +ATOM 924 O ARG 97 -44.212 24.536 59.497 0.00 0.00 -0.271 OA +ATOM 925 CB ARG 97 -43.607 25.410 62.489 0.00 0.00 0.036 C +ATOM 926 CG ARG 97 -43.169 26.450 63.522 0.00 0.00 0.023 C +ATOM 927 CD ARG 97 -43.399 25.939 64.946 0.00 0.00 0.138 C +ATOM 928 NE ARG 97 -43.079 27.003 65.924 0.00 0.00 -0.227 N +ATOM 929 HE ARG 97 -42.498 27.781 65.611 1.00 0.00 0.177 HD +ATOM 930 CZ ARG 97 -43.508 27.009 67.204 0.00 0.00 0.665 C +ATOM 931 NH1 ARG 97 -44.273 25.998 67.637 0.00 0.00 -0.235 N +ATOM 932 1HH1 ARG 97 -44.527 25.235 67.010 1.00 0.00 0.174 HD +ATOM 933 2HH1 ARG 97 -44.597 26.003 68.604 1.00 0.00 0.174 HD +ATOM 934 NH2 ARG 97 -43.174 28.011 68.028 0.00 0.00 -0.235 N +ATOM 935 1HH2 ARG 97 -42.592 28.781 67.698 1.00 0.00 0.174 HD +ATOM 936 2HH2 ARG 97 -43.498 28.016 68.995 1.00 0.00 0.174 HD +ATOM 937 N ALA 98 -42.402 23.435 60.272 0.00 0.00 -0.346 N +ATOM 938 HN ALA 98 -41.603 23.446 60.907 1.00 0.00 0.163 HD +ATOM 939 CA ALA 98 -42.630 22.278 59.437 0.00 0.00 0.172 C +ATOM 940 C ALA 98 -41.893 21.067 59.982 0.00 0.00 0.240 C +ATOM 941 O ALA 98 -40.886 21.207 60.689 0.00 0.00 -0.271 OA +ATOM 942 CB ALA 98 -42.188 22.575 57.992 0.00 0.00 0.042 C +ATOM 943 N LEU 99 -42.435 19.885 59.697 0.00 0.00 -0.346 N +ATOM 944 HN LEU 99 -43.294 19.873 59.147 1.00 0.00 0.163 HD +ATOM 945 CA LEU 99 -41.878 18.610 60.121 0.00 0.00 0.177 C +ATOM 946 C LEU 99 -40.717 18.344 59.175 0.00 0.00 0.241 C +ATOM 947 O LEU 99 -40.891 18.395 57.963 0.00 0.00 -0.271 OA +ATOM 948 CB LEU 99 -42.926 17.497 59.931 0.00 0.00 0.038 C +ATOM 949 CG LEU 99 -42.862 16.339 60.928 0.00 0.00 -0.020 C +ATOM 950 CD1 LEU 99 -43.147 15.004 60.236 0.00 0.00 0.009 C +ATOM 951 CD2 LEU 99 -41.525 16.326 61.670 0.00 0.00 0.009 C +ATOM 952 N VAL 100 -39.549 18.026 59.736 0.00 0.00 -0.346 N +ATOM 953 HN VAL 100 -39.490 17.970 60.753 1.00 0.00 0.163 HD +ATOM 954 CA VAL 100 -38.353 17.755 58.944 0.00 0.00 0.180 C +ATOM 955 C VAL 100 -37.760 16.428 59.371 0.00 0.00 0.243 C +ATOM 956 O VAL 100 -37.695 16.142 60.560 0.00 0.00 -0.271 OA +ATOM 957 CB VAL 100 -37.312 18.872 59.145 0.00 0.00 0.009 C +ATOM 958 CG1 VAL 100 -36.043 18.590 58.338 0.00 0.00 0.012 C +ATOM 959 CG2 VAL 100 -37.898 20.239 58.785 0.00 0.00 0.012 C +ATOM 960 N PRO 101 -37.434 15.547 58.409 0.00 0.00 -0.337 N +ATOM 961 CA PRO 101 -36.844 14.260 58.780 0.00 0.00 0.179 C +ATOM 962 C PRO 101 -35.403 14.461 59.303 0.00 0.00 0.241 C +ATOM 963 O PRO 101 -34.619 15.237 58.723 0.00 0.00 -0.271 OA +ATOM 964 CB PRO 101 -37.083 13.338 57.667 0.00 0.00 0.037 C +ATOM 965 CG PRO 101 -37.374 14.223 56.466 0.00 0.00 0.022 C +ATOM 966 CD PRO 101 -37.655 15.626 56.978 0.00 0.00 0.127 C +ATOM 967 N ARG 102 -35.100 13.823 60.435 0.00 0.00 -0.346 N +ATOM 968 HN ARG 102 -35.807 13.229 60.867 1.00 0.00 0.163 HD +ATOM 969 CA ARG 102 -33.802 13.942 61.076 0.00 0.00 0.176 C +ATOM 970 C ARG 102 -33.393 12.604 61.629 0.00 0.00 0.241 C +ATOM 971 O ARG 102 -34.229 11.717 61.796 0.00 0.00 -0.271 OA +ATOM 972 CB ARG 102 -33.856 14.962 62.228 0.00 0.00 0.036 C +ATOM 973 CG ARG 102 -34.668 16.196 61.830 0.00 0.00 0.023 C +ATOM 974 CD ARG 102 -33.841 17.473 61.992 0.00 0.00 0.138 C +ATOM 975 NE ARG 102 -32.844 17.572 60.902 0.00 0.00 -0.227 N +ATOM 976 HE ARG 102 -32.429 16.708 60.554 1.00 0.00 0.177 HD +ATOM 977 CZ ARG 102 -32.450 18.735 60.340 0.00 0.00 0.665 C +ATOM 978 NH1 ARG 102 -32.981 19.883 60.782 0.00 0.00 -0.235 N +ATOM 979 1HH1 ARG 102 -33.673 19.879 61.531 1.00 0.00 0.174 HD +ATOM 980 2HH1 ARG 102 -32.683 20.761 60.358 1.00 0.00 0.174 HD +ATOM 981 NH2 ARG 102 -31.541 18.740 59.356 0.00 0.00 -0.235 N +ATOM 982 1HH2 ARG 102 -31.137 17.866 59.020 1.00 0.00 0.174 HD +ATOM 983 2HH2 ARG 102 -31.243 19.618 58.932 1.00 0.00 0.174 HD +ATOM 984 N ALA 103 -32.092 12.426 61.855 0.00 0.00 -0.346 N +ATOM 985 HN ALA 103 -31.434 13.168 61.616 1.00 0.00 0.163 HD +ATOM 986 CA ALA 103 -31.597 11.185 62.439 0.00 0.00 0.172 C +ATOM 987 C ALA 103 -32.077 11.258 63.881 0.00 0.00 0.240 C +ATOM 988 O ALA 103 -32.113 12.352 64.478 0.00 0.00 -0.271 OA +ATOM 989 CB ALA 103 -30.060 11.121 62.377 0.00 0.00 0.042 C +ATOM 990 N GLU 104 -32.451 10.110 64.437 0.00 0.00 -0.346 N +ATOM 991 HN GLU 104 -32.391 9.251 63.891 1.00 0.00 0.163 HD +ATOM 992 CA GLU 104 -32.948 10.046 65.816 0.00 0.00 0.177 C +ATOM 993 C GLU 104 -31.855 10.229 66.870 0.00 0.00 0.241 C +ATOM 994 O GLU 104 -32.040 10.956 67.856 0.00 0.00 -0.271 OA +ATOM 995 CB GLU 104 -33.707 8.730 66.069 0.00 0.00 0.045 C +ATOM 996 CG GLU 104 -34.356 8.729 67.455 0.00 0.00 0.116 C +ATOM 997 CD GLU 104 -34.766 7.314 67.867 0.00 0.00 0.172 C +ATOM 998 OE1 GLU 104 -34.536 6.357 67.113 0.00 0.00 -0.648 OA +ATOM 999 OE2 GLU 104 -35.342 7.227 69.018 0.00 0.00 -0.648 OA +ATOM 1000 N LYS 105 -30.720 9.569 66.656 0.00 0.00 -0.346 N +ATOM 1001 HN LYS 105 -30.642 8.984 65.824 1.00 0.00 0.163 HD +ATOM 1002 CA LYS 105 -29.574 9.651 67.573 0.00 0.00 0.176 C +ATOM 1003 C LYS 105 -28.291 10.106 66.872 0.00 0.00 0.241 C +ATOM 1004 O LYS 105 -28.041 9.719 65.735 0.00 0.00 -0.271 OA +ATOM 1005 CB LYS 105 -29.302 8.278 68.214 0.00 0.00 0.035 C +ATOM 1006 CG LYS 105 -30.468 7.848 69.107 0.00 0.00 0.004 C +ATOM 1007 CD LYS 105 -30.161 6.525 69.810 0.00 0.00 0.027 C +ATOM 1008 CE LYS 105 -31.329 6.094 70.700 0.00 0.00 0.229 C +ATOM 1009 NZ LYS 105 -31.152 4.702 71.145 0.00 0.00 -0.079 N +ATOM 1010 HZ1 LYS 105 -31.930 4.415 71.738 1.00 0.00 0.274 HD +ATOM 1011 HZ2 LYS 105 -30.253 4.563 71.606 1.00 0.00 0.274 HD +ATOM 1012 HZ3 LYS 105 -31.020 4.066 70.358 1.00 0.00 0.274 HD +ATOM 1013 N VAL 106 -27.497 10.930 67.555 0.00 0.00 -0.346 N +ATOM 1014 HN VAL 106 -27.793 11.249 68.477 1.00 0.00 0.163 HD +ATOM 1015 CA VAL 106 -26.203 11.395 67.019 0.00 0.00 0.180 C +ATOM 1016 C VAL 106 -25.087 11.444 68.068 0.00 0.00 0.241 C +ATOM 1017 O VAL 106 -25.337 11.718 69.246 0.00 0.00 -0.271 OA +ATOM 1018 CB VAL 106 -26.268 12.789 66.368 0.00 0.00 0.009 C +ATOM 1019 CG1 VAL 106 -27.124 12.763 65.100 0.00 0.00 0.012 C +ATOM 1020 CG2 VAL 106 -26.787 13.833 67.359 0.00 0.00 0.012 C +ATOM 1021 N LYS 107 -23.867 11.126 67.631 0.00 0.00 -0.346 N +ATOM 1022 HN LYS 107 -23.753 10.818 66.665 1.00 0.00 0.163 HD +ATOM 1023 CA LYS 107 -22.682 11.206 68.498 0.00 0.00 0.176 C +ATOM 1024 C LYS 107 -21.741 12.213 67.856 0.00 0.00 0.241 C +ATOM 1025 O LYS 107 -21.385 12.064 66.694 0.00 0.00 -0.271 OA +ATOM 1026 CB LYS 107 -21.941 9.862 68.629 0.00 0.00 0.035 C +ATOM 1027 CG LYS 107 -20.771 9.974 69.607 0.00 0.00 0.004 C +ATOM 1028 CD LYS 107 -19.937 8.691 69.615 0.00 0.00 0.027 C +ATOM 1029 CE LYS 107 -18.729 8.828 70.543 0.00 0.00 0.229 C +ATOM 1030 NZ LYS 107 -17.878 7.629 70.462 0.00 0.00 -0.079 N +ATOM 1031 HZ1 LYS 107 -17.072 7.720 71.081 1.00 0.00 0.274 HD +ATOM 1032 HZ2 LYS 107 -17.598 7.427 69.502 1.00 0.00 0.274 HD +ATOM 1033 HZ3 LYS 107 -18.405 6.776 70.649 1.00 0.00 0.274 HD +ATOM 1034 N ILE 108 -21.415 13.283 68.564 0.00 0.00 -0.346 N +ATOM 1035 HN ILE 108 -21.803 13.415 69.498 1.00 0.00 0.163 HD +ATOM 1036 CA ILE 108 -20.503 14.269 68.007 0.00 0.00 0.180 C +ATOM 1037 C ILE 108 -19.263 14.490 68.892 0.00 0.00 0.241 C +ATOM 1038 O ILE 108 -19.168 14.014 70.020 0.00 0.00 -0.271 OA +ATOM 1039 CB ILE 108 -21.170 15.632 67.747 0.00 0.00 0.013 C +ATOM 1040 CG1 ILE 108 -21.575 16.304 69.061 0.00 0.00 0.002 C +ATOM 1041 CG2 ILE 108 -22.354 15.490 66.788 0.00 0.00 0.012 C +ATOM 1042 CD1 ILE 108 -21.693 17.820 68.889 0.00 0.00 0.005 C +ATOM 1043 N ARG 109 -18.328 15.242 68.350 0.00 0.00 -0.346 N +ATOM 1044 HN ARG 109 -18.472 15.591 67.402 1.00 0.00 0.163 HD +ATOM 1045 CA ARG 109 -17.108 15.595 69.036 0.00 0.00 0.176 C +ATOM 1046 C ARG 109 -17.050 17.092 68.786 0.00 0.00 0.241 C +ATOM 1047 O ARG 109 -17.470 17.544 67.718 0.00 0.00 -0.271 OA +ATOM 1048 CB ARG 109 -15.928 14.894 68.337 0.00 0.00 0.036 C +ATOM 1049 CG ARG 109 -14.590 15.428 68.852 0.00 0.00 0.023 C +ATOM 1050 CD ARG 109 -13.449 15.058 67.902 0.00 0.00 0.138 C +ATOM 1051 NE ARG 109 -13.306 13.587 67.833 0.00 0.00 -0.227 N +ATOM 1052 HE ARG 109 -13.808 13.025 68.521 1.00 0.00 0.177 HD +ATOM 1053 CZ ARG 109 -12.553 12.942 66.917 0.00 0.00 0.665 C +ATOM 1054 NH1 ARG 109 -11.884 13.660 66.004 0.00 0.00 -0.235 N +ATOM 1055 1HH1 ARG 109 -11.943 14.678 66.002 1.00 0.00 0.174 HD +ATOM 1056 2HH1 ARG 109 -11.315 13.173 65.312 1.00 0.00 0.174 HD +ATOM 1057 NH2 ARG 109 -12.475 11.604 66.920 0.00 0.00 -0.235 N +ATOM 1058 1HH2 ARG 109 -12.984 11.058 67.615 1.00 0.00 0.174 HD +ATOM 1059 2HH2 ARG 109 -11.906 11.117 66.228 1.00 0.00 0.174 HD +ATOM 1060 N ALA 110 -16.618 17.866 69.779 0.00 0.00 -0.346 N +ATOM 1061 HN ALA 110 -16.366 17.443 70.672 1.00 0.00 0.163 HD +ATOM 1062 CA ALA 110 -16.499 19.312 69.609 0.00 0.00 0.172 C +ATOM 1063 C ALA 110 -15.543 19.946 70.631 0.00 0.00 0.240 C +ATOM 1064 O ALA 110 -14.977 19.257 71.477 0.00 0.00 -0.271 OA +ATOM 1065 CB ALA 110 -17.887 19.973 69.697 0.00 0.00 0.042 C +ATOM 1066 N LEU 111 -15.323 21.249 70.509 0.00 0.00 -0.346 N +ATOM 1067 HN LEU 111 -15.753 21.753 69.734 1.00 0.00 0.163 HD +ATOM 1068 CA LEU 111 -14.483 21.983 71.452 0.00 0.00 0.177 C +ATOM 1069 C LEU 111 -15.455 22.842 72.253 0.00 0.00 0.241 C +ATOM 1070 O LEU 111 -16.381 23.408 71.673 0.00 0.00 -0.271 OA +ATOM 1071 CB LEU 111 -13.497 22.905 70.710 0.00 0.00 0.038 C +ATOM 1072 CG LEU 111 -12.668 22.249 69.604 0.00 0.00 -0.020 C +ATOM 1073 CD1 LEU 111 -11.675 23.244 69.001 0.00 0.00 0.009 C +ATOM 1074 CD2 LEU 111 -11.975 20.985 70.115 0.00 0.00 0.009 C +ATOM 1075 N ASP 112 -15.276 22.933 73.570 0.00 0.00 -0.346 N +ATOM 1076 HN ASP 112 -14.507 22.434 74.017 1.00 0.00 0.163 HD +ATOM 1077 CA ASP 112 -16.183 23.748 74.372 0.00 0.00 0.186 C +ATOM 1078 C ASP 112 -15.778 25.219 74.360 0.00 0.00 0.241 C +ATOM 1079 O ASP 112 -14.918 25.625 73.580 0.00 0.00 -0.271 OA +ATOM 1080 CB ASP 112 -16.357 23.195 75.799 0.00 0.00 0.147 C +ATOM 1081 CG ASP 112 -15.073 23.124 76.626 0.00 0.00 0.175 C +ATOM 1082 OD1 ASP 112 -14.187 23.984 76.506 0.00 0.00 -0.648 OA +ATOM 1083 OD2 ASP 112 -14.998 22.120 77.432 0.00 0.00 -0.648 OA +ATOM 1084 N ARG 113 -16.382 26.011 75.235 0.00 0.00 -0.346 N +ATOM 1085 HN ARG 113 -17.061 25.612 75.883 1.00 0.00 0.163 HD +ATOM 1086 CA ARG 113 -16.098 27.439 75.292 0.00 0.00 0.176 C +ATOM 1087 C ARG 113 -14.640 27.746 75.608 0.00 0.00 0.241 C +ATOM 1088 O ARG 113 -14.133 28.800 75.231 0.00 0.00 -0.271 OA +ATOM 1089 CB ARG 113 -17.015 28.132 76.317 0.00 0.00 0.036 C +ATOM 1090 CG ARG 113 -16.929 29.654 76.187 0.00 0.00 0.023 C +ATOM 1091 CD ARG 113 -17.954 30.340 77.094 0.00 0.00 0.138 C +ATOM 1092 NE ARG 113 -18.026 31.783 76.775 0.00 0.00 -0.227 N +ATOM 1093 HE ARG 113 -18.763 32.097 76.143 1.00 0.00 0.177 HD +ATOM 1094 CZ ARG 113 -17.178 32.711 77.268 0.00 0.00 0.665 C +ATOM 1095 NH1 ARG 113 -16.202 32.323 78.100 0.00 0.00 -0.235 N +ATOM 1096 1HH1 ARG 113 -15.561 33.024 78.472 1.00 0.00 0.174 HD +ATOM 1097 2HH1 ARG 113 -16.102 31.341 78.357 1.00 0.00 0.174 HD +ATOM 1098 NH2 ARG 113 -17.310 34.001 76.930 0.00 0.00 -0.235 N +ATOM 1099 1HH2 ARG 113 -16.669 34.702 77.302 1.00 0.00 0.174 HD +ATOM 1100 2HH2 ARG 113 -18.053 34.296 76.297 1.00 0.00 0.174 HD +ATOM 1101 N ASP 114 -13.979 26.831 76.308 0.00 0.00 -0.346 N +ATOM 1102 HN ASP 114 -14.465 25.981 76.594 1.00 0.00 0.163 HD +ATOM 1103 CA ASP 114 -12.579 27.004 76.680 0.00 0.00 0.186 C +ATOM 1104 C ASP 114 -11.655 26.310 75.684 0.00 0.00 0.241 C +ATOM 1105 O ASP 114 -10.478 26.109 75.968 0.00 0.00 -0.271 OA +ATOM 1106 CB ASP 114 -12.320 26.408 78.076 0.00 0.00 0.147 C +ATOM 1107 CG ASP 114 -13.236 26.933 79.183 0.00 0.00 0.175 C +ATOM 1108 OD1 ASP 114 -13.608 28.116 79.197 0.00 0.00 -0.648 OA +ATOM 1109 OD2 ASP 114 -13.575 26.061 80.071 0.00 0.00 -0.648 OA +ATOM 1110 N GLY 115 -12.197 25.906 74.539 0.00 0.00 -0.351 N +ATOM 1111 HN GLY 115 -13.185 26.081 74.357 1.00 0.00 0.163 HD +ATOM 1112 CA GLY 115 -11.394 25.219 73.548 0.00 0.00 0.225 C +ATOM 1113 C GLY 115 -11.142 23.756 73.863 0.00 0.00 0.236 C +ATOM 1114 O GLY 115 -10.520 23.055 73.069 0.00 0.00 -0.272 OA +ATOM 1115 N LYS 116 -11.625 23.278 75.003 0.00 0.00 -0.346 N +ATOM 1116 HN LYS 116 -12.141 23.895 75.631 1.00 0.00 0.163 HD +ATOM 1117 CA LYS 116 -11.425 21.878 75.368 0.00 0.00 0.177 C +ATOM 1118 C LYS 116 -12.361 20.929 74.606 0.00 0.00 0.247 C +ATOM 1119 O LYS 116 -13.577 21.125 74.577 0.00 0.00 -0.271 OA +ATOM 1120 CB LYS 116 -11.632 21.661 76.879 0.00 0.00 0.035 C +ATOM 1121 CG LYS 116 -10.883 22.718 77.692 0.00 0.00 0.004 C +ATOM 1122 CD LYS 116 -10.789 22.313 79.164 0.00 0.00 0.027 C +ATOM 1123 CE LYS 116 -10.089 23.396 79.988 0.00 0.00 0.229 C +ATOM 1124 NZ LYS 116 -10.963 24.570 80.145 0.00 0.00 -0.079 N +ATOM 1125 HZ1 LYS 116 -10.496 25.292 80.694 1.00 0.00 0.274 HD +ATOM 1126 HZ2 LYS 116 -11.869 24.318 80.541 1.00 0.00 0.274 HD +ATOM 1127 HZ3 LYS 116 -11.284 24.927 79.245 1.00 0.00 0.274 HD +ATOM 1128 N PRO 117 -11.795 19.918 73.938 0.00 0.00 -0.315 N +ATOM 1129 CA PRO 117 -12.572 18.934 73.179 0.00 0.00 0.082 C +ATOM 1130 C PRO 117 -13.430 18.055 74.091 0.00 0.00 0.265 C +ATOM 1131 O PRO 117 -13.031 17.735 75.214 0.00 0.00 -0.266 OA +ATOM 1132 CB PRO 117 -11.761 18.504 72.053 0.00 0.00 0.065 C +ATOM 1133 CG PRO 117 -10.332 18.861 72.430 0.00 0.00 0.026 C +ATOM 1134 CD PRO 117 -10.386 19.820 73.608 0.00 0.00 0.132 C +ATOM 1135 N PHE 118 -14.595 17.652 73.591 0.00 0.00 -0.342 N +ATOM 1136 HN PHE 118 -14.858 17.964 72.656 1.00 0.00 0.163 HD +ATOM 1137 CA PHE 118 -15.512 16.785 74.320 0.00 0.00 0.181 C +ATOM 1138 C PHE 118 -16.402 16.051 73.323 0.00 0.00 0.241 C +ATOM 1139 O PHE 118 -16.611 16.525 72.207 0.00 0.00 -0.271 OA +ATOM 1140 CB PHE 118 -16.368 17.583 75.321 0.00 0.00 0.073 C +ATOM 1141 CG PHE 118 -17.419 18.482 74.682 0.00 0.00 -0.056 A +ATOM 1142 CD1 PHE 118 -18.758 18.043 74.564 0.00 0.00 0.007 A +ATOM 1143 CD2 PHE 118 -17.057 19.760 74.197 0.00 0.00 0.007 A +ATOM 1144 CE1 PHE 118 -19.728 18.877 73.968 0.00 0.00 0.001 A +ATOM 1145 CE2 PHE 118 -18.028 20.593 73.601 0.00 0.00 0.001 A +ATOM 1146 CZ PHE 118 -19.363 20.152 73.487 0.00 0.00 0.000 A +ATOM 1147 N GLU 119 -16.842 14.858 73.705 0.00 0.00 -0.346 N +ATOM 1148 HN GLU 119 -16.542 14.495 74.610 1.00 0.00 0.163 HD +ATOM 1149 CA GLU 119 -17.732 14.045 72.892 0.00 0.00 0.177 C +ATOM 1150 C GLU 119 -19.113 14.048 73.556 0.00 0.00 0.241 C +ATOM 1151 O GLU 119 -19.223 14.057 74.791 0.00 0.00 -0.271 OA +ATOM 1152 CB GLU 119 -17.215 12.601 72.755 0.00 0.00 0.045 C +ATOM 1153 CG GLU 119 -16.004 12.538 71.822 0.00 0.00 0.116 C +ATOM 1154 CD GLU 119 -15.640 11.089 71.492 0.00 0.00 0.172 C +ATOM 1155 OE1 GLU 119 -16.039 10.169 72.220 0.00 0.00 -0.648 OA +ATOM 1156 OE2 GLU 119 -14.917 10.936 70.434 0.00 0.00 -0.648 OA +ATOM 1157 N LEU 120 -20.154 13.974 72.732 0.00 0.00 -0.346 N +ATOM 1158 HN LEU 120 -19.979 13.891 71.731 1.00 0.00 0.163 HD +ATOM 1159 CA LEU 120 -21.543 14.006 73.201 0.00 0.00 0.177 C +ATOM 1160 C LEU 120 -22.477 13.071 72.423 0.00 0.00 0.241 C +ATOM 1161 O LEU 120 -22.394 12.990 71.199 0.00 0.00 -0.271 OA +ATOM 1162 CB LEU 120 -22.068 15.449 73.081 0.00 0.00 0.038 C +ATOM 1163 CG LEU 120 -23.515 15.675 73.523 0.00 0.00 -0.020 C +ATOM 1164 CD1 LEU 120 -23.730 15.200 74.961 0.00 0.00 0.009 C +ATOM 1165 CD2 LEU 120 -23.924 17.137 73.335 0.00 0.00 0.009 C +ATOM 1166 N GLU 121 -23.333 12.348 73.149 0.00 0.00 -0.346 N +ATOM 1167 HN GLU 121 -23.298 12.422 74.166 1.00 0.00 0.163 HD +ATOM 1168 CA GLU 121 -24.320 11.452 72.542 0.00 0.00 0.177 C +ATOM 1169 C GLU 121 -25.658 12.120 72.796 0.00 0.00 0.241 C +ATOM 1170 O GLU 121 -25.976 12.472 73.926 0.00 0.00 -0.271 OA +ATOM 1171 CB GLU 121 -24.262 10.036 73.144 0.00 0.00 0.045 C +ATOM 1172 CG GLU 121 -22.994 9.303 72.701 0.00 0.00 0.116 C +ATOM 1173 CD GLU 121 -23.112 7.799 72.956 0.00 0.00 0.172 C +ATOM 1174 OE1 GLU 121 -23.526 7.049 72.059 0.00 0.00 -0.648 OA +ATOM 1175 OE2 GLU 121 -22.755 7.416 74.134 0.00 0.00 -0.648 OA +ATOM 1176 N ALA 122 -26.378 12.433 71.732 0.00 0.00 -0.346 N +ATOM 1177 HN ALA 122 -26.037 12.192 70.801 1.00 0.00 0.163 HD +ATOM 1178 CA ALA 122 -27.647 13.116 71.879 0.00 0.00 0.172 C +ATOM 1179 C ALA 122 -28.780 12.280 71.309 0.00 0.00 0.240 C +ATOM 1180 O ALA 122 -28.570 11.456 70.417 0.00 0.00 -0.271 OA +ATOM 1181 CB ALA 122 -27.585 14.506 71.219 0.00 0.00 0.042 C +ATOM 1182 N ASP 123 -29.967 12.483 71.875 0.00 0.00 -0.346 N +ATOM 1183 HN ASP 123 -30.026 13.178 72.620 1.00 0.00 0.163 HD +ATOM 1184 CA ASP 123 -31.197 11.776 71.501 0.00 0.00 0.186 C +ATOM 1185 C ASP 123 -32.301 12.821 71.639 0.00 0.00 0.241 C +ATOM 1186 O ASP 123 -32.051 13.908 72.168 0.00 0.00 -0.271 OA +ATOM 1187 CB ASP 123 -31.431 10.644 72.518 0.00 0.00 0.147 C +ATOM 1188 CG ASP 123 -32.594 9.706 72.186 0.00 0.00 0.175 C +ATOM 1189 OD1 ASP 123 -33.265 9.861 71.154 0.00 0.00 -0.648 OA +ATOM 1190 OD2 ASP 123 -32.804 8.771 73.049 0.00 0.00 -0.648 OA +ATOM 1191 N GLY 124 -33.501 12.519 71.147 0.00 0.00 -0.351 N +ATOM 1192 HN GLY 124 -33.643 11.629 70.670 1.00 0.00 0.163 HD +ATOM 1193 CA GLY 124 -34.611 13.448 71.285 0.00 0.00 0.225 C +ATOM 1194 C GLY 124 -34.424 14.818 70.656 0.00 0.00 0.236 C +ATOM 1195 O GLY 124 -33.866 14.942 69.548 0.00 0.00 -0.272 OA +ATOM 1196 N LEU 125 -34.826 15.851 71.393 0.00 0.00 -0.346 N +ATOM 1197 HN LEU 125 -35.200 15.678 72.326 1.00 0.00 0.163 HD +ATOM 1198 CA LEU 125 -34.748 17.215 70.908 0.00 0.00 0.177 C +ATOM 1199 C LEU 125 -33.324 17.756 70.728 0.00 0.00 0.241 C +ATOM 1200 O LEU 125 -33.099 18.614 69.854 0.00 0.00 -0.271 OA +ATOM 1201 CB LEU 125 -35.550 18.156 71.826 0.00 0.00 0.038 C +ATOM 1202 CG LEU 125 -35.600 19.625 71.402 0.00 0.00 -0.020 C +ATOM 1203 CD1 LEU 125 -36.275 19.780 70.037 0.00 0.00 0.009 C +ATOM 1204 CD2 LEU 125 -36.273 20.483 72.475 0.00 0.00 0.009 C +ATOM 1205 N LEU 126 -32.398 17.329 71.597 0.00 0.00 -0.346 N +ATOM 1206 HN LEU 126 -32.676 16.685 72.338 1.00 0.00 0.163 HD +ATOM 1207 CA LEU 126 -30.988 17.761 71.517 0.00 0.00 0.177 C +ATOM 1208 C LEU 126 -30.426 17.290 70.179 0.00 0.00 0.241 C +ATOM 1209 O LEU 126 -29.912 18.096 69.433 0.00 0.00 -0.271 OA +ATOM 1210 CB LEU 126 -30.143 17.210 72.681 0.00 0.00 0.038 C +ATOM 1211 CG LEU 126 -28.683 17.665 72.724 0.00 0.00 -0.020 C +ATOM 1212 CD1 LEU 126 -28.586 19.176 72.944 0.00 0.00 0.009 C +ATOM 1213 CD2 LEU 126 -27.895 16.881 73.775 0.00 0.00 0.009 C +ATOM 1214 N ALA 127 -30.633 16.014 69.847 0.00 0.00 -0.346 N +ATOM 1215 HN ALA 127 -31.140 15.423 70.506 1.00 0.00 0.163 HD +ATOM 1216 CA ALA 127 -30.174 15.410 68.588 0.00 0.00 0.172 C +ATOM 1217 C ALA 127 -30.642 16.123 67.319 0.00 0.00 0.240 C +ATOM 1218 O ALA 127 -29.888 16.241 66.334 0.00 0.00 -0.271 OA +ATOM 1219 CB ALA 127 -30.595 13.930 68.538 0.00 0.00 0.042 C +ATOM 1220 N ILE 128 -31.900 16.564 67.348 0.00 0.00 -0.346 N +ATOM 1221 HN ILE 128 -32.445 16.387 68.192 1.00 0.00 0.163 HD +ATOM 1222 CA ILE 128 -32.553 17.283 66.256 0.00 0.00 0.180 C +ATOM 1223 C ILE 128 -32.022 18.718 66.174 0.00 0.00 0.241 C +ATOM 1224 O ILE 128 -31.841 19.282 65.088 0.00 0.00 -0.271 OA +ATOM 1225 CB ILE 128 -34.073 17.293 66.502 0.00 0.00 0.013 C +ATOM 1226 CG1 ILE 128 -34.693 15.938 66.155 0.00 0.00 0.002 C +ATOM 1227 CG2 ILE 128 -34.744 18.441 65.745 0.00 0.00 0.012 C +ATOM 1228 CD1 ILE 128 -36.107 15.819 66.728 0.00 0.00 0.005 C +ATOM 1229 N CYS 129 -31.828 19.321 67.338 0.00 0.00 -0.345 N +ATOM 1230 HN CYS 129 -32.042 18.811 68.195 1.00 0.00 0.163 HD +ATOM 1231 CA CYS 129 -31.320 20.687 67.442 0.00 0.00 0.185 C +ATOM 1232 C CYS 129 -29.870 20.785 66.908 0.00 0.00 0.241 C +ATOM 1233 O CYS 129 -29.570 21.636 66.064 0.00 0.00 -0.271 OA +ATOM 1234 CB CYS 129 -31.396 21.141 68.912 0.00 0.00 0.105 C +ATOM 1235 SG CYS 129 -30.697 22.786 69.238 0.00 0.00 -0.180 SA +ATOM 1236 HSG CYS 129 -30.784 23.012 70.217 0.00 0.00 0.101 HD +ATOM 1237 N ILE 130 -29.007 19.876 67.369 0.00 0.00 -0.346 N +ATOM 1238 HN ILE 130 -29.333 19.202 68.062 1.00 0.00 0.163 HD +ATOM 1239 CA ILE 130 -27.614 19.805 66.924 0.00 0.00 0.180 C +ATOM 1240 C ILE 130 -27.592 19.714 65.392 0.00 0.00 0.241 C +ATOM 1241 O ILE 130 -26.929 20.507 64.728 0.00 0.00 -0.271 OA +ATOM 1242 CB ILE 130 -26.913 18.562 67.502 0.00 0.00 0.013 C +ATOM 1243 CG1 ILE 130 -26.590 18.754 68.985 0.00 0.00 0.002 C +ATOM 1244 CG2 ILE 130 -25.669 18.205 66.686 0.00 0.00 0.012 C +ATOM 1245 CD1 ILE 130 -25.812 17.558 69.537 0.00 0.00 0.005 C +ATOM 1246 N GLN 131 -28.387 18.799 64.835 0.00 0.00 -0.346 N +ATOM 1247 HN GLN 131 -28.967 18.214 65.436 1.00 0.00 0.163 HD +ATOM 1248 CA GLN 131 -28.449 18.612 63.391 0.00 0.00 0.177 C +ATOM 1249 C GLN 131 -28.892 19.844 62.661 0.00 0.00 0.241 C +ATOM 1250 O GLN 131 -28.413 20.128 61.573 0.00 0.00 -0.271 OA +ATOM 1251 CB GLN 131 -29.396 17.457 63.016 0.00 0.00 0.044 C +ATOM 1252 CG GLN 131 -28.801 16.107 63.421 0.00 0.00 0.105 C +ATOM 1253 CD GLN 131 -29.822 14.981 63.240 0.00 0.00 0.215 C +ATOM 1254 OE1 GLN 131 -30.105 14.535 62.141 0.00 0.00 -0.274 OA +ATOM 1255 NE2 GLN 131 -30.357 14.550 64.379 0.00 0.00 -0.370 N +ATOM 1256 1HE2 GLN 131 -30.120 14.923 65.298 1.00 0.00 0.159 HD +ATOM 1257 2HE2 GLN 131 -31.037 13.800 64.258 1.00 0.00 0.159 HD +ATOM 1258 N HIZ 132 -29.793 20.599 63.266 0.00 0.00 -0.346 N +ATOM 1259 HN HIZ 132 -30.121 20.339 64.196 1.00 0.00 0.163 HD +ATOM 1260 CA HIZ 132 -30.323 21.790 62.631 0.00 0.00 0.182 C +ATOM 1261 C HIZ 132 -29.308 22.952 62.674 0.00 0.00 0.241 C +ATOM 1262 O HIZ 132 -29.212 23.745 61.730 0.00 0.00 -0.271 OA +ATOM 1263 CB HIZ 132 -31.675 22.091 63.304 0.00 0.00 0.093 C +ATOM 1264 CG HIZ 132 -32.164 23.504 63.095 0.00 0.00 0.028 A +ATOM 1265 ND1 HIZ 132 -33.326 23.801 62.403 0.00 0.00 -0.354 N +ATOM 1266 HD1 HIZ 132 -33.956 23.122 61.975 1.00 0.00 0.166 HD +ATOM 1267 CD2 HIZ 132 -31.638 24.698 63.494 0.00 0.00 0.114 A +ATOM 1268 CE1 HIZ 132 -33.481 25.117 62.392 0.00 0.00 0.180 A +ATOM 1269 NE2 HIZ 132 -32.434 25.671 63.068 0.00 0.00 -0.360 N +ATOM 1270 HE2 HIZ 132 -32.287 26.669 63.221 1.00 0.00 0.166 HD +ATOM 1271 N GLU 133 -28.560 23.063 63.769 0.00 0.00 -0.346 N +ATOM 1272 HN GLU 133 -28.693 22.409 64.540 1.00 0.00 0.163 HD +ATOM 1273 CA GLU 133 -27.546 24.117 63.877 0.00 0.00 0.177 C +ATOM 1274 C GLU 133 -26.351 23.807 62.936 0.00 0.00 0.241 C +ATOM 1275 O GLU 133 -25.948 24.668 62.153 0.00 0.00 -0.271 OA +ATOM 1276 CB GLU 133 -27.042 24.272 65.324 0.00 0.00 0.045 C +ATOM 1277 CG GLU 133 -28.208 24.497 66.289 0.00 0.00 0.116 C +ATOM 1278 CD GLU 133 -29.074 25.674 65.838 0.00 0.00 0.172 C +ATOM 1279 OE1 GLU 133 -28.760 26.325 64.830 0.00 0.00 -0.648 OA +ATOM 1280 OE2 GLU 133 -30.108 25.905 66.574 0.00 0.00 -0.648 OA +ATOM 1281 N MET 134 -25.840 22.573 62.998 0.00 0.00 -0.346 N +ATOM 1282 HN MET 134 -26.232 21.916 63.673 1.00 0.00 0.163 HD +ATOM 1283 CA MET 134 -24.738 22.121 62.136 0.00 0.00 0.177 C +ATOM 1284 C MET 134 -25.081 22.366 60.669 0.00 0.00 0.241 C +ATOM 1285 O MET 134 -24.222 22.810 59.890 0.00 0.00 -0.271 OA +ATOM 1286 CB MET 134 -24.405 20.639 62.387 0.00 0.00 0.045 C +ATOM 1287 CG MET 134 -23.651 20.462 63.706 0.00 0.00 0.076 C +ATOM 1288 SD MET 134 -23.003 18.769 63.831 0.00 0.00 -0.173 SA +ATOM 1289 CE MET 134 -21.860 18.763 62.418 0.00 0.00 0.089 C +ATOM 1290 N ASP 135 -26.353 22.163 60.302 0.00 0.00 -0.346 N +ATOM 1291 HN ASP 135 -27.028 21.832 60.991 1.00 0.00 0.163 HD +ATOM 1292 CA ASP 135 -26.788 22.409 58.925 0.00 0.00 0.186 C +ATOM 1293 C ASP 135 -26.551 23.868 58.576 0.00 0.00 0.241 C +ATOM 1294 O ASP 135 -26.255 24.223 57.440 0.00 0.00 -0.271 OA +ATOM 1295 CB ASP 135 -28.289 22.118 58.744 0.00 0.00 0.147 C +ATOM 1296 CG ASP 135 -28.626 20.680 58.346 0.00 0.00 0.175 C +ATOM 1297 OD1 ASP 135 -27.748 19.805 58.311 0.00 0.00 -0.648 OA +ATOM 1298 OD2 ASP 135 -29.866 20.469 58.060 0.00 0.00 -0.648 OA +ATOM 1299 N HIZ 136 -26.726 24.725 59.559 0.00 0.00 -0.346 N +ATOM 1300 HN HIZ 136 -26.996 24.384 60.482 1.00 0.00 0.163 HD +ATOM 1301 CA HIZ 136 -26.541 26.139 59.349 0.00 0.00 0.182 C +ATOM 1302 C HIZ 136 -25.130 26.513 58.934 0.00 0.00 0.241 C +ATOM 1303 O HIZ 136 -24.947 27.291 57.995 0.00 0.00 -0.271 OA +ATOM 1304 CB HIZ 136 -26.961 26.917 60.610 0.00 0.00 0.093 C +ATOM 1305 CG HIZ 136 -28.357 27.488 60.542 0.00 0.00 0.028 A +ATOM 1306 ND1 HIZ 136 -28.767 28.350 59.540 0.00 0.00 -0.354 N +ATOM 1307 HD1 HIZ 136 -28.192 28.681 58.766 1.00 0.00 0.166 HD +ATOM 1308 CD2 HIZ 136 -29.433 27.311 61.362 0.00 0.00 0.114 A +ATOM 1309 CE1 HIZ 136 -30.034 28.672 59.757 0.00 0.00 0.180 A +ATOM 1310 NE2 HIZ 136 -30.445 28.027 60.887 0.00 0.00 -0.360 N +ATOM 1311 HE2 HIZ 136 -31.376 28.085 61.299 1.00 0.00 0.166 HD +ATOM 1312 N LEU 137 -24.144 25.922 59.603 0.00 0.00 -0.346 N +ATOM 1313 HN LEU 137 -24.381 25.250 60.333 1.00 0.00 0.163 HD +ATOM 1314 CA LEU 137 -22.729 26.198 59.333 0.00 0.00 0.177 C +ATOM 1315 C LEU 137 -22.310 25.822 57.916 0.00 0.00 0.241 C +ATOM 1316 O LEU 137 -21.278 26.253 57.436 0.00 0.00 -0.271 OA +ATOM 1317 CB LEU 137 -21.842 25.483 60.369 0.00 0.00 0.038 C +ATOM 1318 CG LEU 137 -22.058 25.887 61.829 0.00 0.00 -0.020 C +ATOM 1319 CD1 LEU 137 -21.296 24.956 62.774 0.00 0.00 0.009 C +ATOM 1320 CD2 LEU 137 -21.690 27.355 62.052 0.00 0.00 0.009 C +ATOM 1321 N VAL 138 -23.125 25.017 57.246 0.00 0.00 -0.346 N +ATOM 1322 HN VAL 138 -23.968 24.670 57.703 1.00 0.00 0.163 HD +ATOM 1323 CA VAL 138 -22.848 24.620 55.885 0.00 0.00 0.180 C +ATOM 1324 C VAL 138 -23.847 25.244 54.898 0.00 0.00 0.241 C +ATOM 1325 O VAL 138 -24.026 24.746 53.793 0.00 0.00 -0.271 OA +ATOM 1326 CB VAL 138 -22.748 23.091 55.731 0.00 0.00 0.009 C +ATOM 1327 CG1 VAL 138 -21.576 22.534 56.541 0.00 0.00 0.012 C +ATOM 1328 CG2 VAL 138 -24.061 22.413 56.128 0.00 0.00 0.012 C +ATOM 1329 N GLY 139 -24.452 26.363 55.293 0.00 0.00 -0.351 N +ATOM 1330 HN GLY 139 -24.242 26.741 56.217 1.00 0.00 0.163 HD +ATOM 1331 CA GLY 139 -25.407 27.063 54.441 0.00 0.00 0.225 C +ATOM 1332 C GLY 139 -26.700 26.327 54.098 0.00 0.00 0.236 C +ATOM 1333 O GLY 139 -27.301 26.594 53.057 0.00 0.00 -0.272 OA +ATOM 1334 N LYS 140 -27.131 25.421 54.978 0.00 0.00 -0.346 N +ATOM 1335 HN LYS 140 -26.594 25.274 55.833 1.00 0.00 0.163 HD +ATOM 1336 CA LYS 140 -28.341 24.633 54.764 0.00 0.00 0.176 C +ATOM 1337 C LYS 140 -29.430 25.007 55.768 0.00 0.00 0.241 C +ATOM 1338 O LYS 140 -29.159 25.266 56.943 0.00 0.00 -0.271 OA +ATOM 1339 CB LYS 140 -28.026 23.128 54.854 0.00 0.00 0.035 C +ATOM 1340 CG LYS 140 -29.222 22.290 54.400 0.00 0.00 0.004 C +ATOM 1341 CD LYS 140 -28.974 20.800 54.649 0.00 0.00 0.027 C +ATOM 1342 CE LYS 140 -27.912 20.254 53.693 0.00 0.00 0.229 C +ATOM 1343 NZ LYS 140 -27.890 18.783 53.733 0.00 0.00 -0.079 N +ATOM 1344 HZ1 LYS 140 -27.182 18.419 53.096 1.00 0.00 0.274 HD +ATOM 1345 HZ2 LYS 140 -28.810 18.385 53.545 1.00 0.00 0.274 HD +ATOM 1346 HZ3 LYS 140 -27.763 18.431 54.682 1.00 0.00 0.274 HD +ATOM 1347 N LEU 141 -30.666 25.049 55.274 0.00 0.00 -0.346 N +ATOM 1348 HN LEU 141 -30.807 24.812 54.292 1.00 0.00 0.163 HD +ATOM 1349 CA LEU 141 -31.828 25.420 56.076 0.00 0.00 0.177 C +ATOM 1350 C LEU 141 -32.853 24.277 56.030 0.00 0.00 0.241 C +ATOM 1351 O LEU 141 -32.900 23.545 55.039 0.00 0.00 -0.271 OA +ATOM 1352 CB LEU 141 -32.418 26.721 55.500 0.00 0.00 0.038 C +ATOM 1353 CG LEU 141 -31.449 27.898 55.373 0.00 0.00 -0.020 C +ATOM 1354 CD1 LEU 141 -32.082 29.046 54.584 0.00 0.00 0.009 C +ATOM 1355 CD2 LEU 141 -30.954 28.352 56.747 0.00 0.00 0.009 C +ATOM 1356 N PHE 142 -33.656 24.113 57.090 0.00 0.00 -0.346 N +ATOM 1357 HN PHE 142 -33.570 24.759 57.875 1.00 0.00 0.163 HD +ATOM 1358 CA PHE 142 -34.666 23.027 57.165 0.00 0.00 0.180 C +ATOM 1359 C PHE 142 -35.662 22.911 55.979 0.00 0.00 0.241 C +ATOM 1360 O PHE 142 -36.063 21.799 55.569 0.00 0.00 -0.271 OA +ATOM 1361 CB PHE 142 -35.395 23.039 58.521 0.00 0.00 0.073 C +ATOM 1362 CG PHE 142 -36.524 24.055 58.626 0.00 0.00 -0.056 A +ATOM 1363 CD1 PHE 142 -37.749 23.835 57.953 0.00 0.00 0.007 A +ATOM 1364 CD2 PHE 142 -36.351 25.230 59.394 0.00 0.00 0.007 A +ATOM 1365 CE1 PHE 142 -38.791 24.782 58.050 0.00 0.00 0.001 A +ATOM 1366 CE2 PHE 142 -37.394 26.176 59.490 0.00 0.00 0.001 A +ATOM 1367 CZ PHE 142 -38.614 25.952 58.818 0.00 0.00 0.000 A +ATOM 1368 N MET 143 -36.014 24.051 55.389 0.00 0.00 -0.346 N +ATOM 1369 HN MET 143 -35.638 24.934 55.733 1.00 0.00 0.163 HD +ATOM 1370 CA MET 143 -36.923 24.051 54.266 0.00 0.00 0.177 C +ATOM 1371 C MET 143 -36.339 23.390 53.015 0.00 0.00 0.241 C +ATOM 1372 O MET 143 -37.100 22.941 52.156 0.00 0.00 -0.271 OA +ATOM 1373 CB MET 143 -37.422 25.478 53.972 0.00 0.00 0.045 C +ATOM 1374 CG MET 143 -36.261 26.397 53.587 0.00 0.00 0.076 C +ATOM 1375 SD MET 143 -36.891 28.041 53.140 0.00 0.00 -0.173 SA +ATOM 1376 CE MET 143 -37.862 27.616 51.664 0.00 0.00 0.089 C +ATOM 1377 N ASP 144 -35.009 23.240 52.951 0.00 0.00 -0.346 N +ATOM 1378 HN ASP 144 -34.437 23.572 53.728 1.00 0.00 0.163 HD +ATOM 1379 CA ASP 144 -34.342 22.609 51.791 0.00 0.00 0.186 C +ATOM 1380 C ASP 144 -34.730 21.158 51.698 0.00 0.00 0.241 C +ATOM 1381 O ASP 144 -34.539 20.521 50.659 0.00 0.00 -0.271 OA +ATOM 1382 CB ASP 144 -32.807 22.652 51.903 0.00 0.00 0.147 C +ATOM 1383 CG ASP 144 -32.198 24.056 51.915 0.00 0.00 0.175 C +ATOM 1384 OD1 ASP 144 -32.771 25.005 51.359 0.00 0.00 -0.648 OA +ATOM 1385 OD2 ASP 144 -31.072 24.156 52.535 0.00 0.00 -0.648 OA +ATOM 1386 N TYR 145 -35.199 20.626 52.822 0.00 0.00 -0.346 N +ATOM 1387 HN TYR 145 -35.255 21.218 53.651 1.00 0.00 0.163 HD +ATOM 1388 CA TYR 145 -35.640 19.233 52.932 0.00 0.00 0.180 C +ATOM 1389 C TYR 145 -37.030 19.017 52.337 0.00 0.00 0.241 C +ATOM 1390 O TYR 145 -37.394 17.898 51.978 0.00 0.00 -0.271 OA +ATOM 1391 CB TYR 145 -35.676 18.809 54.412 0.00 0.00 0.073 C +ATOM 1392 CG TYR 145 -34.309 18.542 55.026 0.00 0.00 -0.056 A +ATOM 1393 CD1 TYR 145 -33.726 19.479 55.910 0.00 0.00 0.010 A +ATOM 1394 CD2 TYR 145 -33.611 17.354 54.708 0.00 0.00 0.010 A +ATOM 1395 CE1 TYR 145 -32.457 19.228 56.474 0.00 0.00 0.037 A +ATOM 1396 CE2 TYR 145 -32.342 17.103 55.272 0.00 0.00 0.037 A +ATOM 1397 CZ TYR 145 -31.764 18.039 56.156 0.00 0.00 0.065 A +ATOM 1398 OH TYR 145 -30.535 17.792 56.700 0.00 0.00 -0.361 OA +ATOM 1399 HOH TYR 145 -30.297 18.516 57.267 0.00 0.00 0.217 HD +ATOM 1400 N LEU 146 -37.789 20.103 52.250 0.00 0.00 -0.346 N +ATOM 1401 HN LEU 146 -37.390 20.995 52.541 1.00 0.00 0.163 HD +ATOM 1402 CA LEU 146 -39.165 20.088 51.760 0.00 0.00 0.177 C +ATOM 1403 C LEU 146 -39.327 20.064 50.226 0.00 0.00 0.241 C +ATOM 1404 O LEU 146 -38.355 20.255 49.471 0.00 0.00 -0.271 OA +ATOM 1405 CB LEU 146 -39.933 21.258 52.403 0.00 0.00 0.038 C +ATOM 1406 CG LEU 146 -39.693 21.477 53.898 0.00 0.00 -0.020 C +ATOM 1407 CD1 LEU 146 -40.519 22.655 54.419 0.00 0.00 0.009 C +ATOM 1408 CD2 LEU 146 -39.959 20.196 54.690 0.00 0.00 0.009 C +ATOM 1409 N SER 147 -40.548 19.763 49.775 0.00 0.00 -0.344 N +ATOM 1410 HN SER 147 -41.288 19.574 50.451 1.00 0.00 0.163 HD +ATOM 1411 CA SER 147 -40.863 19.695 48.349 0.00 0.00 0.200 C +ATOM 1412 C SER 147 -40.856 21.104 47.766 0.00 0.00 0.249 C +ATOM 1413 O SER 147 -40.978 22.087 48.508 0.00 0.00 -0.271 OA +ATOM 1414 CB SER 147 -42.255 19.070 48.140 0.00 0.00 0.199 C +ATOM 1415 OG SER 147 -43.302 20.007 48.380 0.00 0.00 -0.398 OA +ATOM 1416 HOG SER 147 -44.138 19.579 48.240 0.00 0.00 0.209 HD +ATOM 1417 N PRO 148 -40.762 21.220 46.426 0.00 0.00 -0.315 N +ATOM 1418 CA PRO 148 -40.745 22.519 45.737 0.00 0.00 0.082 C +ATOM 1419 C PRO 148 -41.975 23.350 46.082 0.00 0.00 0.265 C +ATOM 1420 O PRO 148 -41.870 24.544 46.357 0.00 0.00 -0.266 OA +ATOM 1421 CB PRO 148 -40.173 22.305 44.419 0.00 0.00 0.065 C +ATOM 1422 CG PRO 148 -40.314 20.815 44.153 0.00 0.00 0.026 C +ATOM 1423 CD PRO 148 -40.634 20.134 45.474 0.00 0.00 0.132 C +ATOM 1424 N LEU 149 -43.133 22.696 46.120 0.00 0.00 -0.343 N +ATOM 1425 HN LEU 149 -43.144 21.695 45.926 1.00 0.00 0.163 HD +ATOM 1426 CA LEU 149 -44.387 23.372 46.431 0.00 0.00 0.177 C +ATOM 1427 C LEU 149 -44.411 23.891 47.865 0.00 0.00 0.241 C +ATOM 1428 O LEU 149 -44.881 25.002 48.113 0.00 0.00 -0.271 OA +ATOM 1429 CB LEU 149 -45.589 22.440 46.188 0.00 0.00 0.038 C +ATOM 1430 CG LEU 149 -45.587 21.674 44.864 0.00 0.00 -0.020 C +ATOM 1431 CD1 LEU 149 -45.140 20.225 45.069 0.00 0.00 0.009 C +ATOM 1432 CD2 LEU 149 -46.952 21.761 44.178 0.00 0.00 0.009 C +ATOM 1433 N LYS 150 -43.918 23.095 48.814 0.00 0.00 -0.346 N +ATOM 1434 HN LYS 150 -43.544 22.178 48.571 1.00 0.00 0.163 HD +ATOM 1435 CA LYS 150 -43.917 23.544 50.201 0.00 0.00 0.176 C +ATOM 1436 C LYS 150 -42.913 24.654 50.389 0.00 0.00 0.241 C +ATOM 1437 O LYS 150 -43.158 25.614 51.118 0.00 0.00 -0.271 OA +ATOM 1438 CB LYS 150 -43.581 22.405 51.181 0.00 0.00 0.035 C +ATOM 1439 CG LYS 150 -44.091 22.722 52.587 0.00 0.00 0.004 C +ATOM 1440 CD LYS 150 -45.595 22.464 52.696 0.00 0.00 0.027 C +ATOM 1441 CE LYS 150 -45.924 21.002 52.385 0.00 0.00 0.229 C +ATOM 1442 NZ LYS 150 -47.380 20.786 52.406 0.00 0.00 -0.079 N +ATOM 1443 HZ1 LYS 150 -47.599 19.812 52.199 1.00 0.00 0.274 HD +ATOM 1444 HZ2 LYS 150 -47.868 21.426 51.779 1.00 0.00 0.274 HD +ATOM 1445 HZ3 LYS 150 -47.796 21.089 53.287 1.00 0.00 0.274 HD +ATOM 1446 N GLN 151 -41.755 24.490 49.759 0.00 0.00 -0.346 N +ATOM 1447 HN GLN 151 -41.600 23.640 49.216 1.00 0.00 0.163 HD +ATOM 1448 CA GLN 151 -40.706 25.489 49.824 0.00 0.00 0.177 C +ATOM 1449 C GLN 151 -41.294 26.750 49.262 0.00 0.00 0.241 C +ATOM 1450 O GLN 151 -41.068 27.825 49.795 0.00 0.00 -0.271 OA +ATOM 1451 CB GLN 151 -39.488 25.078 48.976 0.00 0.00 0.044 C +ATOM 1452 CG GLN 151 -38.764 23.883 49.599 0.00 0.00 0.105 C +ATOM 1453 CD GLN 151 -37.311 23.814 49.125 0.00 0.00 0.215 C +ATOM 1454 OE1 GLN 151 -36.587 24.796 49.113 0.00 0.00 -0.274 OA +ATOM 1455 NE2 GLN 151 -36.926 22.602 48.736 0.00 0.00 -0.370 N +ATOM 1456 1HE2 GLN 151 -37.531 21.781 48.746 1.00 0.00 0.159 HD +ATOM 1457 2HE2 GLN 151 -35.957 22.556 48.420 1.00 0.00 0.159 HD +ATOM 1458 N GLN 152 -42.084 26.606 48.203 0.00 0.00 -0.346 N +ATOM 1459 HN GLN 152 -42.241 25.675 47.817 1.00 0.00 0.163 HD +ATOM 1460 CA GLN 152 -42.731 27.758 47.583 0.00 0.00 0.177 C +ATOM 1461 C GLN 152 -43.705 28.465 48.538 0.00 0.00 0.241 C +ATOM 1462 O GLN 152 -43.699 29.700 48.651 0.00 0.00 -0.271 OA +ATOM 1463 CB GLN 152 -43.482 27.333 46.307 0.00 0.00 0.044 C +ATOM 1464 CG GLN 152 -44.199 28.525 45.670 0.00 0.00 0.105 C +ATOM 1465 CD GLN 152 -45.212 28.060 44.622 0.00 0.00 0.215 C +ATOM 1466 OE1 GLN 152 -45.427 26.877 44.412 0.00 0.00 -0.274 OA +ATOM 1467 NE2 GLN 152 -45.820 29.052 43.980 0.00 0.00 -0.370 N +ATOM 1468 1HE2 GLN 152 -45.640 30.041 44.155 1.00 0.00 0.159 HD +ATOM 1469 2HE2 GLN 152 -46.495 28.742 43.281 1.00 0.00 0.159 HD +ATOM 1470 N ARG 153 -44.541 27.679 49.215 0.00 0.00 -0.346 N +ATOM 1471 HN ARG 153 -44.504 26.671 49.063 1.00 0.00 0.163 HD +ATOM 1472 CA ARG 153 -45.511 28.215 50.170 0.00 0.00 0.176 C +ATOM 1473 C ARG 153 -44.812 28.885 51.365 0.00 0.00 0.241 C +ATOM 1474 O ARG 153 -45.277 29.916 51.859 0.00 0.00 -0.271 OA +ATOM 1475 CB ARG 153 -46.470 27.107 50.645 0.00 0.00 0.036 C +ATOM 1476 CG ARG 153 -47.167 26.440 49.457 0.00 0.00 0.023 C +ATOM 1477 CD ARG 153 -48.119 25.339 49.929 0.00 0.00 0.138 C +ATOM 1478 NE ARG 153 -48.780 24.709 48.765 0.00 0.00 -0.227 N +ATOM 1479 HE ARG 153 -48.543 25.055 47.835 1.00 0.00 0.177 HD +ATOM 1480 CZ ARG 153 -49.678 23.704 48.856 0.00 0.00 0.665 C +ATOM 1481 NH1 ARG 153 -50.005 23.233 50.067 0.00 0.00 -0.235 N +ATOM 1482 1HH1 ARG 153 -49.582 23.627 50.907 1.00 0.00 0.174 HD +ATOM 1483 2HH1 ARG 153 -50.683 22.474 50.136 1.00 0.00 0.174 HD +ATOM 1484 NH2 ARG 153 -50.233 23.186 47.752 0.00 0.00 -0.235 N +ATOM 1485 1HH2 ARG 153 -49.984 23.545 46.830 1.00 0.00 0.174 HD +ATOM 1486 2HH2 ARG 153 -50.911 22.427 47.821 1.00 0.00 0.174 HD +ATOM 1487 N ILE 154 -43.699 28.308 51.824 0.00 0.00 -0.346 N +ATOM 1488 HN ILE 154 -43.368 27.447 51.389 1.00 0.00 0.163 HD +ATOM 1489 CA ILE 154 -42.942 28.884 52.939 0.00 0.00 0.180 C +ATOM 1490 C ILE 154 -42.393 30.250 52.524 0.00 0.00 0.241 C +ATOM 1491 O ILE 154 -42.532 31.236 53.256 0.00 0.00 -0.271 OA +ATOM 1492 CB ILE 154 -41.753 27.997 53.354 0.00 0.00 0.013 C +ATOM 1493 CG1 ILE 154 -42.232 26.622 53.823 0.00 0.00 0.002 C +ATOM 1494 CG2 ILE 154 -40.890 28.694 54.407 0.00 0.00 0.012 C +ATOM 1495 CD1 ILE 154 -41.051 25.740 54.232 0.00 0.00 0.005 C +ATOM 1496 N ARG 155 -41.783 30.289 51.341 0.00 0.00 -0.346 N +ATOM 1497 HN ARG 155 -41.717 29.427 50.799 1.00 0.00 0.163 HD +ATOM 1498 CA ARG 155 -41.205 31.506 50.784 0.00 0.00 0.176 C +ATOM 1499 C ARG 155 -42.245 32.614 50.654 0.00 0.00 0.241 C +ATOM 1500 O ARG 155 -41.978 33.758 51.034 0.00 0.00 -0.271 OA +ATOM 1501 CB ARG 155 -40.575 31.235 49.405 0.00 0.00 0.036 C +ATOM 1502 CG ARG 155 -39.318 30.373 49.536 0.00 0.00 0.023 C +ATOM 1503 CD ARG 155 -38.663 30.148 48.172 0.00 0.00 0.138 C +ATOM 1504 NE ARG 155 -39.446 29.165 47.391 0.00 0.00 -0.227 N +ATOM 1505 HE ARG 155 -39.432 28.192 47.696 1.00 0.00 0.177 HD +ATOM 1506 CZ ARG 155 -40.178 29.476 46.300 0.00 0.00 0.665 C +ATOM 1507 NH1 ARG 155 -40.213 30.749 45.882 0.00 0.00 -0.235 N +ATOM 1508 1HH1 ARG 155 -40.766 30.984 45.058 1.00 0.00 0.174 HD +ATOM 1509 2HH1 ARG 155 -39.693 31.472 46.380 1.00 0.00 0.174 HD +ATOM 1510 NH2 ARG 155 -40.861 28.527 45.646 0.00 0.00 -0.235 N +ATOM 1511 1HH2 ARG 155 -41.414 28.762 44.822 1.00 0.00 0.174 HD +ATOM 1512 2HH2 ARG 155 -40.834 27.558 45.964 1.00 0.00 0.174 HD +ATOM 1513 N GLN 156 -43.422 32.271 50.124 0.00 0.00 -0.346 N +ATOM 1514 HN GLN 156 -43.567 31.301 49.843 1.00 0.00 0.163 HD +ATOM 1515 CA GLN 156 -44.519 33.234 49.928 0.00 0.00 0.177 C +ATOM 1516 C GLN 156 -45.189 33.721 51.220 0.00 0.00 0.241 C +ATOM 1517 O GLN 156 -45.706 34.841 51.269 0.00 0.00 -0.271 OA +ATOM 1518 CB GLN 156 -45.575 32.653 48.969 0.00 0.00 0.044 C +ATOM 1519 CG GLN 156 -44.966 32.359 47.596 0.00 0.00 0.105 C +ATOM 1520 CD GLN 156 -46.000 31.729 46.662 0.00 0.00 0.215 C +ATOM 1521 OE1 GLN 156 -47.116 31.420 47.046 0.00 0.00 -0.274 OA +ATOM 1522 NE2 GLN 156 -45.569 31.555 45.416 0.00 0.00 -0.370 N +ATOM 1523 1HE2 GLN 156 -44.636 31.813 45.095 1.00 0.00 0.159 HD +ATOM 1524 2HE2 GLN 156 -46.259 31.135 44.793 1.00 0.00 0.159 HD +ATOM 1525 N LYS 157 -45.192 32.871 52.250 0.00 0.00 -0.346 N +ATOM 1526 HN LYS 157 -44.774 31.949 52.124 1.00 0.00 0.163 HD +ATOM 1527 CA LYS 157 -45.769 33.205 53.551 0.00 0.00 0.176 C +ATOM 1528 C LYS 157 -44.822 34.094 54.338 0.00 0.00 0.241 C +ATOM 1529 O LYS 157 -45.253 34.976 55.083 0.00 0.00 -0.271 OA +ATOM 1530 CB LYS 157 -46.068 31.928 54.358 0.00 0.00 0.035 C +ATOM 1531 CG LYS 157 -47.271 31.182 53.778 0.00 0.00 0.004 C +ATOM 1532 CD LYS 157 -47.618 29.957 54.627 0.00 0.00 0.027 C +ATOM 1533 CE LYS 157 -48.849 29.237 54.073 0.00 0.00 0.229 C +ATOM 1534 NZ LYS 157 -50.024 30.123 54.110 0.00 0.00 -0.079 N +ATOM 1535 HZ1 LYS 157 -50.845 29.643 53.741 1.00 0.00 0.274 HD +ATOM 1536 HZ2 LYS 157 -49.850 31.004 53.626 1.00 0.00 0.274 HD +ATOM 1537 HZ3 LYS 157 -50.190 30.494 55.046 1.00 0.00 0.274 HD +ATOM 1538 N VAL 158 -43.527 33.823 54.209 0.00 0.00 -0.346 N +ATOM 1539 HN VAL 158 -43.235 33.039 53.626 1.00 0.00 0.163 HD +ATOM 1540 CA VAL 158 -42.520 34.625 54.884 0.00 0.00 0.180 C +ATOM 1541 C VAL 158 -42.588 36.016 54.256 0.00 0.00 0.241 C +ATOM 1542 O VAL 158 -42.689 37.017 54.958 0.00 0.00 -0.271 OA +ATOM 1543 CB VAL 158 -41.109 34.034 54.706 0.00 0.00 0.009 C +ATOM 1544 CG1 VAL 158 -40.049 34.955 55.314 0.00 0.00 0.012 C +ATOM 1545 CG2 VAL 158 -41.024 32.629 55.305 0.00 0.00 0.012 C +ATOM 1546 N GLU 159 -42.659 36.055 52.928 0.00 0.00 -0.346 N +ATOM 1547 HN GLU 159 -42.678 35.174 52.415 1.00 0.00 0.163 HD +ATOM 1548 CA GLU 159 -42.711 37.309 52.169 0.00 0.00 0.177 C +ATOM 1549 C GLU 159 -43.880 38.259 52.462 0.00 0.00 0.241 C +ATOM 1550 O GLU 159 -43.944 39.348 51.891 0.00 0.00 -0.271 OA +ATOM 1551 CB GLU 159 -42.627 37.021 50.658 0.00 0.00 0.045 C +ATOM 1552 CG GLU 159 -41.466 36.075 50.345 0.00 0.00 0.116 C +ATOM 1553 CD GLU 159 -41.382 35.789 48.844 0.00 0.00 0.172 C +ATOM 1554 OE1 GLU 159 -42.198 36.308 48.067 0.00 0.00 -0.648 OA +ATOM 1555 OE2 GLU 159 -40.427 34.998 48.492 0.00 0.00 -0.648 OA +ATOM 1556 N LYS 160 -44.805 37.854 53.327 0.00 0.00 -0.346 N +ATOM 1557 HN LYS 160 -44.720 36.931 53.753 1.00 0.00 0.163 HD +ATOM 1558 CA LYS 160 -45.940 38.702 53.680 0.00 0.00 0.176 C +ATOM 1559 C LYS 160 -45.612 39.467 54.957 0.00 0.00 0.241 C +ATOM 1560 O LYS 160 -46.185 40.517 55.229 0.00 0.00 -0.271 OA +ATOM 1561 CB LYS 160 -47.202 37.842 53.878 0.00 0.00 0.035 C +ATOM 1562 CG LYS 160 -47.544 37.068 52.604 0.00 0.00 0.004 C +ATOM 1563 CD LYS 160 -48.798 36.213 52.801 0.00 0.00 0.027 C +ATOM 1564 CE LYS 160 -49.139 35.439 51.526 0.00 0.00 0.229 C +ATOM 1565 NZ LYS 160 -50.346 34.621 51.728 0.00 0.00 -0.079 N +ATOM 1566 HZ1 LYS 160 -50.573 34.105 50.878 1.00 0.00 0.274 HD +ATOM 1567 HZ2 LYS 160 -51.134 35.181 52.054 1.00 0.00 0.274 HD +ATOM 1568 HZ3 LYS 160 -50.255 34.003 52.534 1.00 0.00 0.274 HD +ATOM 1569 N LEU 161 -44.649 38.946 55.709 0.00 0.00 -0.346 N +ATOM 1570 HN LEU 161 -44.188 38.093 55.393 1.00 0.00 0.163 HD +ATOM 1571 CA LEU 161 -44.226 39.544 56.964 0.00 0.00 0.177 C +ATOM 1572 C LEU 161 -42.926 40.355 56.801 0.00 0.00 0.241 C +ATOM 1573 O LEU 161 -42.765 41.053 55.797 0.00 0.00 -0.271 OA +ATOM 1574 CB LEU 161 -44.091 38.449 58.039 0.00 0.00 0.038 C +ATOM 1575 CG LEU 161 -45.332 37.586 58.277 0.00 0.00 -0.020 C +ATOM 1576 CD1 LEU 161 -45.072 36.540 59.363 0.00 0.00 0.009 C +ATOM 1577 CD2 LEU 161 -46.550 38.454 58.597 0.00 0.00 0.009 C +ATOM 1578 N ASP 162 -42.022 40.266 57.791 0.00 0.00 -0.346 N +ATOM 1579 HN ASP 162 -42.248 39.649 58.571 1.00 0.00 0.163 HD +ATOM 1580 CA ASP 162 -40.719 40.987 57.854 0.00 0.00 0.186 C +ATOM 1581 C ASP 162 -40.869 42.518 57.954 0.00 0.00 0.241 C +ATOM 1582 O ASP 162 -39.928 43.243 58.297 0.00 0.00 -0.271 OA +ATOM 1583 CB ASP 162 -39.754 40.586 56.723 0.00 0.00 0.147 C +ATOM 1584 CG ASP 162 -38.765 39.475 57.080 0.00 0.00 0.175 C +ATOM 1585 OD1 ASP 162 -38.611 39.110 58.255 0.00 0.00 -0.648 OA +ATOM 1586 OD2 ASP 162 -38.128 38.969 56.079 0.00 0.00 -0.648 OA +ATOM 1587 N ARG 163 -42.084 42.974 57.676 0.00 0.00 -0.346 N +ATOM 1588 HN ARG 163 -42.788 42.291 57.397 1.00 0.00 0.163 HD +ATOM 1589 CA ARG 163 -42.493 44.365 57.736 0.00 0.00 0.176 C +ATOM 1590 C ARG 163 -43.376 44.331 58.991 0.00 0.00 0.240 C +ATOM 1591 O ARG 163 -42.915 43.878 60.045 0.00 0.00 -0.271 OA +ATOM 1592 CB ARG 163 -43.311 44.688 56.472 0.00 0.00 0.036 C +ATOM 1593 CG ARG 163 -44.349 43.598 56.197 0.00 0.00 0.023 C +ATOM 1594 CD ARG 163 -45.027 43.815 54.843 0.00 0.00 0.138 C +ATOM 1595 NE ARG 163 -44.087 43.488 53.747 0.00 0.00 -0.227 N +ATOM 1596 HE ARG 163 -43.093 43.657 53.904 1.00 0.00 0.177 HD +ATOM 1597 CZ ARG 163 -44.462 42.981 52.554 0.00 0.00 0.665 C +ATOM 1598 NH1 ARG 163 -45.763 42.752 52.325 0.00 0.00 -0.235 N +ATOM 1599 1HH1 ARG 163 -46.046 42.369 51.423 1.00 0.00 0.174 HD +ATOM 1600 2HH1 ARG 163 -46.458 42.958 53.042 1.00 0.00 0.174 HD +ATOM 1601 NH2 ARG 163 -43.549 42.711 51.612 0.00 0.00 -0.235 N +ATOM 1602 1HH2 ARG 163 -43.832 42.328 50.710 1.00 0.00 0.174 HD +ATOM 1603 2HH2 ARG 163 -42.559 42.885 51.786 1.00 0.00 0.174 HD +ATOM 1604 N LEU 164 -44.640 44.734 58.874 0.00 0.00 -0.353 N +ATOM 1605 HN LEU 164 -44.982 45.073 57.975 1.00 0.00 0.163 HD +ATOM 1606 CA LEU 164 -45.537 44.694 60.018 0.00 0.00 0.108 C +ATOM 1607 C LEU 164 -45.581 45.946 60.874 0.00 0.00 0.192 C +ATOM 1608 O LEU 164 -46.054 45.862 62.029 0.00 0.00 -0.389 OA +ATOM 1609 CB LEU 164 -45.120 43.511 60.912 0.00 0.00 0.033 C +ATOM 1610 CG LEU 164 -45.953 43.302 62.179 0.00 0.00 0.007 C +ATOM 1611 CD1 LEU 164 -45.442 42.102 62.978 0.00 0.00 0.012 C +ATOM 1612 CD2 LEU 164 -45.997 44.577 63.023 0.00 0.00 0.172 C +ATOM 1613 ZN ZN4 490 -32.456 27.866 62.346 0.00 0.00 2.000 Zn +TER 1614 ZN4 490 \ No newline at end of file diff --git a/unidock/unittest/ParseTests/parse_pdqt_test.cpp b/unidock/unittest/ParseTests/parse_pdqt_test.cpp new file mode 100644 index 00000000..2200a5d9 --- /dev/null +++ b/unidock/unittest/ParseTests/parse_pdqt_test.cpp @@ -0,0 +1,13 @@ +#include +#include "parse_pdbqt.h" +#include "atom.h" + + +TEST_CASE("parse pdbqt rigid", "[parse_pdbqt_rigid]") { + // Test pdbqt atom number + std::string valid_pdbqt_receptor_path = "../unittest/ParseTests/def.pdbqt"; + rigid r; + REQUIRE_NOTHROW(parse_pdbqt_rigid(valid_pdbqt_receptor_path, r)); + REQUIRE(r.atoms.size() == 1613); + +} \ No newline at end of file