Branch: rosetta:commits 「revision: №20691」
Test: linux.clang.integration.release_debug_no_symbols
SubTest: ligand_motif_identification
SubTest files: 「file-system-view」
Daemon: takeshi    
State: ligand_motif_identification

Brief Diff: Files /home/benchmark/working_dir/main:62149/ligand_motif_identification/log and /home/benchmark/working_dir/commits:20691/ligand_motif_identification/log differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/ligand_motif_identification/log /home/benchmark/working_dir/commits:20691/ligand_motif_identification/log 8,26d7 < apps.pilot.ligand_motifs: motif_pdb_output_path_: < apps.pilot.ligand_motifs: motif_file_output_: AllMattMotifs.motifs < apps.pilot.ligand_motifs: output_motifs_: 1 < apps.pilot.ligand_motifs: output_motifs_as_pdb_: 1 < core.scoring.etable: Starting energy table calculation < core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well < core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6) < core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6) < core.scoring.etable: Finished calculating energy tables. < basic.io.database: Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine < basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA < basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_n < core.scoring.P_AA: shapovalov_lib::shap_p_aa_pp_smooth_level of 1( aka low_smooth ) got activated. < basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/shapovalov/10deg/kappa131/a20.prop < basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBPoly1D.csv < basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBFadeIntervals.csv < basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBEval.csv < basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/DonStrength.csv < basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/AccStrength.csv 57a39,48 > core.scoring.etable: Starting energy table calculation > core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well > core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6) > core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6) > core.scoring.etable: Finished calculating energy tables. > basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBPoly1D.csv > basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBFadeIntervals.csv > basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBEval.csv > basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/DonStrength.csv > basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/AccStrength.csv 63a55,58 > basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA > basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_n > core.scoring.P_AA: shapovalov_lib::shap_p_aa_pp_smooth_level of 1( aka low_smooth ) got activated. > basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/shapovalov/10deg/kappa131/a20.prop 71a67 > basic.io.database: Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine 73,923d68 < apps.pilot.ligand_motifs: in ligand splitter block, found my ligand, lig_pos is 479 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 1 < apps.pilot.ligand_motifs: atom name is C1 < apps.pilot.ligand_motifs: ATOM j: 2 Name: N1 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is aroC; 2, type is Nhis; 1, type is aroC < apps.pilot.ligand_motifs: ATOM k: 17 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is aroC; 2, type is Nhis; 17, type is CH2 < apps.pilot.ligand_motifs: atom_i: 1 < apps.pilot.ligand_motifs: atom_i to atom_j: 2 < apps.pilot.ligand_motifs: atom_j to atom_k: 17 < apps.pilot.ligand_motifs: ATOM k: 21 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is aroC; 2, type is Nhis; 21, type is CH2 < apps.pilot.ligand_motifs: atom_i: 1 < apps.pilot.ligand_motifs: atom_i to atom_j: 2 < apps.pilot.ligand_motifs: atom_j to atom_k: 21 < apps.pilot.ligand_motifs: ATOM j: 3 Name: O1 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is aroC; 3, type is Oaro; 1, type is aroC < apps.pilot.ligand_motifs: ATOM k: 16 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is aroC; 3, type is Oaro; 16, type is aroC < apps.pilot.ligand_motifs: atom_i: 1 < apps.pilot.ligand_motifs: atom_i to atom_j: 3 < apps.pilot.ligand_motifs: atom_j to atom_k: 16 < apps.pilot.ligand_motifs: ATOM j: 5 Name: N2 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is aroC; 5, type is Nhis; 1, type is aroC < apps.pilot.ligand_motifs: ATOM k: 7 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is aroC; 5, type is Nhis; 7, type is aroC < apps.pilot.ligand_motifs: atom_i: 1 < apps.pilot.ligand_motifs: atom_i to atom_j: 5 < apps.pilot.ligand_motifs: atom_j to atom_k: 7 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 2 < apps.pilot.ligand_motifs: atom name is N1 < apps.pilot.ligand_motifs: ATOM j: 1 Name: C1 < apps.pilot.ligand_motifs: ATOM k: 2 Name: N1 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is Nhis; 1, type is aroC; 2, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 3 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is Nhis; 1, type is aroC; 3, type is Oaro < apps.pilot.ligand_motifs: atom_i: 2 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 3 < apps.pilot.ligand_motifs: ATOM k: 5 Name: N2 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is Nhis; 1, type is aroC; 5, type is Nhis < apps.pilot.ligand_motifs: atom_i: 2 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 5 < apps.pilot.ligand_motifs: ATOM j: 17 Name: C11 < apps.pilot.ligand_motifs: ATOM k: 2 Name: N1 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is Nhis; 17, type is CH2; 2, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 18 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is Nhis; 17, type is CH2; 18, type is CH2 < apps.pilot.ligand_motifs: atom_i: 2 < apps.pilot.ligand_motifs: atom_i to atom_j: 17 < apps.pilot.ligand_motifs: atom_j to atom_k: 18 < apps.pilot.ligand_motifs: ATOM j: 21 Name: C16 < apps.pilot.ligand_motifs: ATOM k: 2 Name: N1 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is Nhis; 21, type is CH2; 2, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 20 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is Nhis; 21, type is CH2; 20, type is CH2 < apps.pilot.ligand_motifs: atom_i: 2 < apps.pilot.ligand_motifs: atom_i to atom_j: 21 < apps.pilot.ligand_motifs: atom_j to atom_k: 20 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 3 < apps.pilot.ligand_motifs: atom name is O1 < apps.pilot.ligand_motifs: ATOM j: 1 Name: C1 < apps.pilot.ligand_motifs: ATOM k: 2 Name: N1 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is Oaro; 1, type is aroC; 2, type is Nhis < apps.pilot.ligand_motifs: atom_i: 3 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 2 < apps.pilot.ligand_motifs: ATOM k: 3 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is Oaro; 1, type is aroC; 3, type is Oaro < apps.pilot.ligand_motifs: ATOM k: 5 Name: N2 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is Oaro; 1, type is aroC; 5, type is Nhis < apps.pilot.ligand_motifs: atom_i: 3 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 5 < apps.pilot.ligand_motifs: ATOM j: 16 Name: C8 < apps.pilot.ligand_motifs: ATOM k: 3 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is Oaro; 16, type is aroC; 3, type is Oaro < apps.pilot.ligand_motifs: ATOM k: 7 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is Oaro; 16, type is aroC; 7, type is aroC < apps.pilot.ligand_motifs: atom_i: 3 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 7 < apps.pilot.ligand_motifs: ATOM k: 15 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is Oaro; 16, type is aroC; 15, type is aroC < apps.pilot.ligand_motifs: atom_i: 3 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 15 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 4 < apps.pilot.ligand_motifs: atom name is CL1 < apps.pilot.ligand_motifs: ATOM j: 11 Name: C5 < apps.pilot.ligand_motifs: ATOM k: 4 Name: CL1 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is Cl; 11, type is aroC; 4, type is Cl < apps.pilot.ligand_motifs: ATOM k: 9 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is Cl; 11, type is aroC; 9, type is aroC < apps.pilot.ligand_motifs: atom_i: 4 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 9 < apps.pilot.ligand_motifs: ATOM k: 13 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is Cl; 11, type is aroC; 13, type is aroC < apps.pilot.ligand_motifs: atom_i: 4 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 13 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 5 < apps.pilot.ligand_motifs: atom name is N2 < apps.pilot.ligand_motifs: ATOM j: 1 Name: C1 < apps.pilot.ligand_motifs: ATOM k: 2 Name: N1 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is Nhis; 1, type is aroC; 2, type is Nhis < apps.pilot.ligand_motifs: atom_i: 5 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 2 < apps.pilot.ligand_motifs: ATOM k: 3 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is Nhis; 1, type is aroC; 3, type is Oaro < apps.pilot.ligand_motifs: atom_i: 5 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 3 < apps.pilot.ligand_motifs: ATOM k: 5 Name: N2 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is Nhis; 1, type is aroC; 5, type is Nhis < apps.pilot.ligand_motifs: ATOM j: 7 Name: C3 < apps.pilot.ligand_motifs: ATOM k: 5 Name: N2 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is Nhis; 7, type is aroC; 5, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 9 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is Nhis; 7, type is aroC; 9, type is aroC < apps.pilot.ligand_motifs: atom_i: 5 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 9 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is Nhis; 7, type is aroC; 16, type is aroC < apps.pilot.ligand_motifs: atom_i: 5 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 16 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 6 < apps.pilot.ligand_motifs: atom name is O2 < apps.pilot.ligand_motifs: ATOM j: 22 Name: C17 < apps.pilot.ligand_motifs: ATOM k: 6 Name: O2 < apps.pilot.ligand_motifs: Connected triplet is: 6, type is ONH2; 22, type is COO; 6, type is ONH2 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 6, type is ONH2; 22, type is COO; 8, type is Nhis < apps.pilot.ligand_motifs: atom_i: 6 < apps.pilot.ligand_motifs: atom_i to atom_j: 22 < apps.pilot.ligand_motifs: atom_j to atom_k: 8 < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 6, type is ONH2; 22, type is COO; 23, type is aroC < apps.pilot.ligand_motifs: atom_i: 6 < apps.pilot.ligand_motifs: atom_i to atom_j: 22 < apps.pilot.ligand_motifs: atom_j to atom_k: 23 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 7 < apps.pilot.ligand_motifs: atom name is C3 < apps.pilot.ligand_motifs: ATOM j: 5 Name: N2 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is aroC; 5, type is Nhis; 1, type is aroC < apps.pilot.ligand_motifs: atom_i: 7 < apps.pilot.ligand_motifs: atom_i to atom_j: 5 < apps.pilot.ligand_motifs: atom_j to atom_k: 1 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is aroC; 5, type is Nhis; 7, type is aroC < apps.pilot.ligand_motifs: ATOM j: 9 Name: C4 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is aroC; 9, type is aroC; 7, type is aroC < apps.pilot.ligand_motifs: ATOM k: 11 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is aroC; 9, type is aroC; 11, type is aroC < apps.pilot.ligand_motifs: atom_i: 7 < apps.pilot.ligand_motifs: atom_i to atom_j: 9 < apps.pilot.ligand_motifs: atom_j to atom_k: 11 < apps.pilot.ligand_motifs: ATOM j: 16 Name: C8 < apps.pilot.ligand_motifs: ATOM k: 3 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is aroC; 16, type is aroC; 3, type is Oaro < apps.pilot.ligand_motifs: atom_i: 7 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 3 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is aroC; 16, type is aroC; 7, type is aroC < apps.pilot.ligand_motifs: ATOM k: 15 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is aroC; 16, type is aroC; 15, type is aroC < apps.pilot.ligand_motifs: atom_i: 7 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 15 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 8 < apps.pilot.ligand_motifs: atom name is N3 < apps.pilot.ligand_motifs: ATOM j: 18 Name: C12 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 18, type is CH2; 8, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 17 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 18, type is CH2; 17, type is CH2 < apps.pilot.ligand_motifs: atom_i: 8 < apps.pilot.ligand_motifs: atom_i to atom_j: 18 < apps.pilot.ligand_motifs: atom_j to atom_k: 17 < apps.pilot.ligand_motifs: ATOM j: 19 Name: C14 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 19, type is CH1; 8, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 20 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 19, type is CH1; 20, type is CH2 < apps.pilot.ligand_motifs: atom_i: 8 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 20 < apps.pilot.ligand_motifs: ATOM k: 32 Name: C30 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 19, type is CH1; 32, type is CH3 < apps.pilot.ligand_motifs: atom_i: 8 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 32 < apps.pilot.ligand_motifs: ATOM j: 22 Name: C17 < apps.pilot.ligand_motifs: ATOM k: 6 Name: O2 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 22, type is COO; 6, type is ONH2 < apps.pilot.ligand_motifs: atom_i: 8 < apps.pilot.ligand_motifs: atom_i to atom_j: 22 < apps.pilot.ligand_motifs: atom_j to atom_k: 6 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 22, type is COO; 8, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is Nhis; 22, type is COO; 23, type is aroC < apps.pilot.ligand_motifs: atom_i: 8 < apps.pilot.ligand_motifs: atom_i to atom_j: 22 < apps.pilot.ligand_motifs: atom_j to atom_k: 23 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 9 < apps.pilot.ligand_motifs: atom name is C4 < apps.pilot.ligand_motifs: ATOM j: 7 Name: C3 < apps.pilot.ligand_motifs: ATOM k: 5 Name: N2 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 7, type is aroC; 5, type is Nhis < apps.pilot.ligand_motifs: atom_i: 9 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 5 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 7, type is aroC; 9, type is aroC < apps.pilot.ligand_motifs: ATOM k: 16 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 7, type is aroC; 16, type is aroC < apps.pilot.ligand_motifs: atom_i: 9 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 16 < apps.pilot.ligand_motifs: ATOM j: 11 Name: C5 < apps.pilot.ligand_motifs: ATOM k: 4 Name: CL1 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 11, type is aroC; 4, type is Cl < apps.pilot.ligand_motifs: atom_i: 9 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 4 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 11, type is aroC; 9, type is aroC < apps.pilot.ligand_motifs: ATOM k: 13 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 11, type is aroC; 13, type is aroC < apps.pilot.ligand_motifs: atom_i: 9 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 13 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 10 < apps.pilot.ligand_motifs: atom name is N4 < apps.pilot.ligand_motifs: ATOM j: 12 Name: N5 < apps.pilot.ligand_motifs: ATOM k: 10 Name: N4 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 12, type is Nhis; 10, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 29 Name: C27 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 12, type is Nhis; 29, type is aroC < apps.pilot.ligand_motifs: atom_i: 10 < apps.pilot.ligand_motifs: atom_i to atom_j: 12 < apps.pilot.ligand_motifs: atom_j to atom_k: 29 < apps.pilot.ligand_motifs: ATOM j: 14 Name: N6 < apps.pilot.ligand_motifs: ATOM k: 10 Name: N4 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 14, type is Nhis; 10, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 30 Name: C28 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 14, type is Nhis; 30, type is aroC < apps.pilot.ligand_motifs: atom_i: 10 < apps.pilot.ligand_motifs: atom_i to atom_j: 14 < apps.pilot.ligand_motifs: atom_j to atom_k: 30 < apps.pilot.ligand_motifs: ATOM j: 24 Name: C20 < apps.pilot.ligand_motifs: ATOM k: 10 Name: N4 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 24, type is aroC; 10, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 24, type is aroC; 23, type is aroC < apps.pilot.ligand_motifs: atom_i: 10 < apps.pilot.ligand_motifs: atom_i to atom_j: 24 < apps.pilot.ligand_motifs: atom_j to atom_k: 23 < apps.pilot.ligand_motifs: ATOM k: 25 Name: C21 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 24, type is aroC; 25, type is aroC < apps.pilot.ligand_motifs: atom_i: 10 < apps.pilot.ligand_motifs: atom_i to atom_j: 24 < apps.pilot.ligand_motifs: atom_j to atom_k: 25 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 11 < apps.pilot.ligand_motifs: atom name is C5 < apps.pilot.ligand_motifs: ATOM j: 4 Name: CL1 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 4, type is Cl; 11, type is aroC < apps.pilot.ligand_motifs: ATOM j: 9 Name: C4 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 9, type is aroC; 7, type is aroC < apps.pilot.ligand_motifs: atom_i: 11 < apps.pilot.ligand_motifs: atom_i to atom_j: 9 < apps.pilot.ligand_motifs: atom_j to atom_k: 7 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 9, type is aroC; 11, type is aroC < apps.pilot.ligand_motifs: ATOM j: 13 Name: C6 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 13, type is aroC; 11, type is aroC < apps.pilot.ligand_motifs: ATOM k: 15 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 13, type is aroC; 15, type is aroC < apps.pilot.ligand_motifs: atom_i: 11 < apps.pilot.ligand_motifs: atom_i to atom_j: 13 < apps.pilot.ligand_motifs: atom_j to atom_k: 15 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 12 < apps.pilot.ligand_motifs: atom name is N5 < apps.pilot.ligand_motifs: ATOM j: 10 Name: N4 < apps.pilot.ligand_motifs: ATOM k: 12 Name: N5 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is Nhis; 10, type is Nhis; 12, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 14 Name: N6 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is Nhis; 10, type is Nhis; 14, type is Nhis < apps.pilot.ligand_motifs: atom_i: 12 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 14 < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is Nhis; 10, type is Nhis; 24, type is aroC < apps.pilot.ligand_motifs: atom_i: 12 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 24 < apps.pilot.ligand_motifs: ATOM j: 29 Name: C27 < apps.pilot.ligand_motifs: ATOM k: 12 Name: N5 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is Nhis; 29, type is aroC; 12, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 30 Name: C28 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is Nhis; 29, type is aroC; 30, type is aroC < apps.pilot.ligand_motifs: atom_i: 12 < apps.pilot.ligand_motifs: atom_i to atom_j: 29 < apps.pilot.ligand_motifs: atom_j to atom_k: 30 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 13 < apps.pilot.ligand_motifs: atom name is C6 < apps.pilot.ligand_motifs: ATOM j: 11 Name: C5 < apps.pilot.ligand_motifs: ATOM k: 4 Name: CL1 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 11, type is aroC; 4, type is Cl < apps.pilot.ligand_motifs: atom_i: 13 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 4 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 11, type is aroC; 9, type is aroC < apps.pilot.ligand_motifs: atom_i: 13 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 9 < apps.pilot.ligand_motifs: ATOM k: 13 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 11, type is aroC; 13, type is aroC < apps.pilot.ligand_motifs: ATOM j: 15 Name: C7 < apps.pilot.ligand_motifs: ATOM k: 13 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 15, type is aroC; 13, type is aroC < apps.pilot.ligand_motifs: ATOM k: 16 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 15, type is aroC; 16, type is aroC < apps.pilot.ligand_motifs: atom_i: 13 < apps.pilot.ligand_motifs: atom_i to atom_j: 15 < apps.pilot.ligand_motifs: atom_j to atom_k: 16 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 14 < apps.pilot.ligand_motifs: atom name is N6 < apps.pilot.ligand_motifs: ATOM j: 10 Name: N4 < apps.pilot.ligand_motifs: ATOM k: 12 Name: N5 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is Nhis; 10, type is Nhis; 12, type is Nhis < apps.pilot.ligand_motifs: atom_i: 14 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 12 < apps.pilot.ligand_motifs: ATOM k: 14 Name: N6 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is Nhis; 10, type is Nhis; 14, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is Nhis; 10, type is Nhis; 24, type is aroC < apps.pilot.ligand_motifs: atom_i: 14 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 24 < apps.pilot.ligand_motifs: ATOM j: 30 Name: C28 < apps.pilot.ligand_motifs: ATOM k: 14 Name: N6 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is Nhis; 30, type is aroC; 14, type is Nhis < apps.pilot.ligand_motifs: ATOM k: 29 Name: C27 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is Nhis; 30, type is aroC; 29, type is aroC < apps.pilot.ligand_motifs: atom_i: 14 < apps.pilot.ligand_motifs: atom_i to atom_j: 30 < apps.pilot.ligand_motifs: atom_j to atom_k: 29 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 15 < apps.pilot.ligand_motifs: atom name is C7 < apps.pilot.ligand_motifs: ATOM j: 13 Name: C6 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is aroC; 13, type is aroC; 11, type is aroC < apps.pilot.ligand_motifs: atom_i: 15 < apps.pilot.ligand_motifs: atom_i to atom_j: 13 < apps.pilot.ligand_motifs: atom_j to atom_k: 11 < apps.pilot.ligand_motifs: ATOM k: 15 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is aroC; 13, type is aroC; 15, type is aroC < apps.pilot.ligand_motifs: ATOM j: 16 Name: C8 < apps.pilot.ligand_motifs: ATOM k: 3 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is aroC; 16, type is aroC; 3, type is Oaro < apps.pilot.ligand_motifs: atom_i: 15 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 3 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is aroC; 16, type is aroC; 7, type is aroC < apps.pilot.ligand_motifs: atom_i: 15 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 7 < apps.pilot.ligand_motifs: ATOM k: 15 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is aroC; 16, type is aroC; 15, type is aroC < apps.pilot.ligand_motifs: in atom iterate block, atom num is 16 < apps.pilot.ligand_motifs: atom name is C8 < apps.pilot.ligand_motifs: ATOM j: 3 Name: O1 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is aroC; 3, type is Oaro; 1, type is aroC < apps.pilot.ligand_motifs: atom_i: 16 < apps.pilot.ligand_motifs: atom_i to atom_j: 3 < apps.pilot.ligand_motifs: atom_j to atom_k: 1 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is aroC; 3, type is Oaro; 16, type is aroC < apps.pilot.ligand_motifs: ATOM j: 7 Name: C3 < apps.pilot.ligand_motifs: ATOM k: 5 Name: N2 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is aroC; 7, type is aroC; 5, type is Nhis < apps.pilot.ligand_motifs: atom_i: 16 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 5 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is aroC; 7, type is aroC; 9, type is aroC < apps.pilot.ligand_motifs: atom_i: 16 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 9 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is aroC; 7, type is aroC; 16, type is aroC < apps.pilot.ligand_motifs: ATOM j: 15 Name: C7 < apps.pilot.ligand_motifs: ATOM k: 13 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is aroC; 15, type is aroC; 13, type is aroC < apps.pilot.ligand_motifs: atom_i: 16 < apps.pilot.ligand_motifs: atom_i to atom_j: 15 < apps.pilot.ligand_motifs: atom_j to atom_k: 13 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is aroC; 15, type is aroC; 16, type is aroC < apps.pilot.ligand_motifs: in atom iterate block, atom num is 17 < apps.pilot.ligand_motifs: atom name is C11 < apps.pilot.ligand_motifs: ATOM j: 2 Name: N1 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 2, type is Nhis; 1, type is aroC < apps.pilot.ligand_motifs: atom_i: 17 < apps.pilot.ligand_motifs: atom_i to atom_j: 2 < apps.pilot.ligand_motifs: atom_j to atom_k: 1 < apps.pilot.ligand_motifs: ATOM k: 17 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 2, type is Nhis; 17, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 21 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 2, type is Nhis; 21, type is CH2 < apps.pilot.ligand_motifs: atom_i: 17 < apps.pilot.ligand_motifs: atom_i to atom_j: 2 < apps.pilot.ligand_motifs: atom_j to atom_k: 21 < apps.pilot.ligand_motifs: ATOM j: 18 Name: C12 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 18, type is CH2; 8, type is Nhis < apps.pilot.ligand_motifs: atom_i: 17 < apps.pilot.ligand_motifs: atom_i to atom_j: 18 < apps.pilot.ligand_motifs: atom_j to atom_k: 8 < apps.pilot.ligand_motifs: ATOM k: 17 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 18, type is CH2; 17, type is CH2 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 18 < apps.pilot.ligand_motifs: atom name is C12 < apps.pilot.ligand_motifs: ATOM j: 8 Name: N3 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 8, type is Nhis; 18, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 8, type is Nhis; 19, type is CH1 < apps.pilot.ligand_motifs: atom_i: 18 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 19 < apps.pilot.ligand_motifs: ATOM k: 22 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 8, type is Nhis; 22, type is COO < apps.pilot.ligand_motifs: atom_i: 18 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 22 < apps.pilot.ligand_motifs: ATOM j: 17 Name: C11 < apps.pilot.ligand_motifs: ATOM k: 2 Name: N1 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 17, type is CH2; 2, type is Nhis < apps.pilot.ligand_motifs: atom_i: 18 < apps.pilot.ligand_motifs: atom_i to atom_j: 17 < apps.pilot.ligand_motifs: atom_j to atom_k: 2 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 17, type is CH2; 18, type is CH2 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 19 < apps.pilot.ligand_motifs: atom name is C14 < apps.pilot.ligand_motifs: ATOM j: 8 Name: N3 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH1; 8, type is Nhis; 18, type is CH2 < apps.pilot.ligand_motifs: atom_i: 19 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 18 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH1; 8, type is Nhis; 19, type is CH1 < apps.pilot.ligand_motifs: ATOM k: 22 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH1; 8, type is Nhis; 22, type is COO < apps.pilot.ligand_motifs: atom_i: 19 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 22 < apps.pilot.ligand_motifs: ATOM j: 20 Name: C15 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH1; 20, type is CH2; 19, type is CH1 < apps.pilot.ligand_motifs: ATOM k: 21 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH1; 20, type is CH2; 21, type is CH2 < apps.pilot.ligand_motifs: atom_i: 19 < apps.pilot.ligand_motifs: atom_i to atom_j: 20 < apps.pilot.ligand_motifs: atom_j to atom_k: 21 < apps.pilot.ligand_motifs: ATOM j: 32 Name: C30 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH1; 32, type is CH3; 19, type is CH1 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 20 < apps.pilot.ligand_motifs: atom name is C15 < apps.pilot.ligand_motifs: ATOM j: 19 Name: C14 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH1; 8, type is Nhis < apps.pilot.ligand_motifs: atom_i: 20 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 8 < apps.pilot.ligand_motifs: ATOM k: 20 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH1; 20, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 32 Name: C30 < apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH1; 32, type is CH3 < apps.pilot.ligand_motifs: atom_i: 20 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 32 < apps.pilot.ligand_motifs: ATOM j: 21 Name: C16 < apps.pilot.ligand_motifs: ATOM k: 2 Name: N1 < apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is CH2; 2, type is Nhis < apps.pilot.ligand_motifs: atom_i: 20 < apps.pilot.ligand_motifs: atom_i to atom_j: 21 < apps.pilot.ligand_motifs: atom_j to atom_k: 2 < apps.pilot.ligand_motifs: ATOM k: 20 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is CH2; 20, type is CH2 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 21 < apps.pilot.ligand_motifs: atom name is C16 < apps.pilot.ligand_motifs: ATOM j: 2 Name: N1 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 21, type is CH2; 2, type is Nhis; 1, type is aroC < apps.pilot.ligand_motifs: atom_i: 21 < apps.pilot.ligand_motifs: atom_i to atom_j: 2 < apps.pilot.ligand_motifs: atom_j to atom_k: 1 < apps.pilot.ligand_motifs: ATOM k: 17 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 21, type is CH2; 2, type is Nhis; 17, type is CH2 < apps.pilot.ligand_motifs: atom_i: 21 < apps.pilot.ligand_motifs: atom_i to atom_j: 2 < apps.pilot.ligand_motifs: atom_j to atom_k: 17 < apps.pilot.ligand_motifs: ATOM k: 21 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 21, type is CH2; 2, type is Nhis; 21, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 20 Name: C15 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 21, type is CH2; 20, type is CH2; 19, type is CH1 < apps.pilot.ligand_motifs: atom_i: 21 < apps.pilot.ligand_motifs: atom_i to atom_j: 20 < apps.pilot.ligand_motifs: atom_j to atom_k: 19 < apps.pilot.ligand_motifs: ATOM k: 21 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 21, type is CH2; 20, type is CH2; 21, type is CH2 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 22 < apps.pilot.ligand_motifs: atom name is C17 < apps.pilot.ligand_motifs: ATOM j: 6 Name: O2 < apps.pilot.ligand_motifs: ATOM k: 22 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 22, type is COO; 6, type is ONH2; 22, type is COO < apps.pilot.ligand_motifs: ATOM j: 8 Name: N3 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 22, type is COO; 8, type is Nhis; 18, type is CH2 < apps.pilot.ligand_motifs: atom_i: 22 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 18 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 22, type is COO; 8, type is Nhis; 19, type is CH1 < apps.pilot.ligand_motifs: atom_i: 22 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 19 < apps.pilot.ligand_motifs: ATOM k: 22 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 22, type is COO; 8, type is Nhis; 22, type is COO < apps.pilot.ligand_motifs: ATOM j: 23 Name: C19 < apps.pilot.ligand_motifs: ATOM k: 22 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 22, type is COO; 23, type is aroC; 22, type is COO < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 22, type is COO; 23, type is aroC; 24, type is aroC < apps.pilot.ligand_motifs: atom_i: 22 < apps.pilot.ligand_motifs: atom_i to atom_j: 23 < apps.pilot.ligand_motifs: atom_j to atom_k: 24 < apps.pilot.ligand_motifs: ATOM k: 28 Name: C24 < apps.pilot.ligand_motifs: Connected triplet is: 22, type is COO; 23, type is aroC; 28, type is aroC < apps.pilot.ligand_motifs: atom_i: 22 < apps.pilot.ligand_motifs: atom_i to atom_j: 23 < apps.pilot.ligand_motifs: atom_j to atom_k: 28 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 23 < apps.pilot.ligand_motifs: atom name is C19 < apps.pilot.ligand_motifs: ATOM j: 22 Name: C17 < apps.pilot.ligand_motifs: ATOM k: 6 Name: O2 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 22, type is COO; 6, type is ONH2 < apps.pilot.ligand_motifs: atom_i: 23 < apps.pilot.ligand_motifs: atom_i to atom_j: 22 < apps.pilot.ligand_motifs: atom_j to atom_k: 6 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 22, type is COO; 8, type is Nhis < apps.pilot.ligand_motifs: atom_i: 23 < apps.pilot.ligand_motifs: atom_i to atom_j: 22 < apps.pilot.ligand_motifs: atom_j to atom_k: 8 < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 22, type is COO; 23, type is aroC < apps.pilot.ligand_motifs: ATOM j: 24 Name: C20 < apps.pilot.ligand_motifs: ATOM k: 10 Name: N4 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is aroC; 10, type is Nhis < apps.pilot.ligand_motifs: atom_i: 23 < apps.pilot.ligand_motifs: atom_i to atom_j: 24 < apps.pilot.ligand_motifs: atom_j to atom_k: 10 < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is aroC; 23, type is aroC < apps.pilot.ligand_motifs: ATOM k: 25 Name: C21 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is aroC; 25, type is aroC < apps.pilot.ligand_motifs: atom_i: 23 < apps.pilot.ligand_motifs: atom_i to atom_j: 24 < apps.pilot.ligand_motifs: atom_j to atom_k: 25 < apps.pilot.ligand_motifs: ATOM j: 28 Name: C24 < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 28, type is aroC; 23, type is aroC < apps.pilot.ligand_motifs: ATOM k: 27 Name: C23 < apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 28, type is aroC; 27, type is aroC < apps.pilot.ligand_motifs: atom_i: 23 < apps.pilot.ligand_motifs: atom_i to atom_j: 28 < apps.pilot.ligand_motifs: atom_j to atom_k: 27 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 24 < apps.pilot.ligand_motifs: atom name is C20 < apps.pilot.ligand_motifs: ATOM j: 10 Name: N4 < apps.pilot.ligand_motifs: ATOM k: 12 Name: N5 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 10, type is Nhis; 12, type is Nhis < apps.pilot.ligand_motifs: atom_i: 24 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 12 < apps.pilot.ligand_motifs: ATOM k: 14 Name: N6 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 10, type is Nhis; 14, type is Nhis < apps.pilot.ligand_motifs: atom_i: 24 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 14 < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 10, type is Nhis; 24, type is aroC < apps.pilot.ligand_motifs: ATOM j: 23 Name: C19 < apps.pilot.ligand_motifs: ATOM k: 22 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 23, type is aroC; 22, type is COO < apps.pilot.ligand_motifs: atom_i: 24 < apps.pilot.ligand_motifs: atom_i to atom_j: 23 < apps.pilot.ligand_motifs: atom_j to atom_k: 22 < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 23, type is aroC; 24, type is aroC < apps.pilot.ligand_motifs: ATOM k: 28 Name: C24 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 23, type is aroC; 28, type is aroC < apps.pilot.ligand_motifs: atom_i: 24 < apps.pilot.ligand_motifs: atom_i to atom_j: 23 < apps.pilot.ligand_motifs: atom_j to atom_k: 28 < apps.pilot.ligand_motifs: ATOM j: 25 Name: C21 < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 25, type is aroC; 24, type is aroC < apps.pilot.ligand_motifs: ATOM k: 26 Name: C22 < apps.pilot.ligand_motifs: Connected triplet is: 24, type is aroC; 25, type is aroC; 26, type is aroC < apps.pilot.ligand_motifs: atom_i: 24 < apps.pilot.ligand_motifs: atom_i to atom_j: 25 < apps.pilot.ligand_motifs: atom_j to atom_k: 26 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 25 < apps.pilot.ligand_motifs: atom name is C21 < apps.pilot.ligand_motifs: ATOM j: 24 Name: C20 < apps.pilot.ligand_motifs: ATOM k: 10 Name: N4 < apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is aroC; 10, type is Nhis < apps.pilot.ligand_motifs: atom_i: 25 < apps.pilot.ligand_motifs: atom_i to atom_j: 24 < apps.pilot.ligand_motifs: atom_j to atom_k: 10 < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is aroC; 23, type is aroC < apps.pilot.ligand_motifs: atom_i: 25 < apps.pilot.ligand_motifs: atom_i to atom_j: 24 < apps.pilot.ligand_motifs: atom_j to atom_k: 23 < apps.pilot.ligand_motifs: ATOM k: 25 Name: C21 < apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is aroC; 25, type is aroC < apps.pilot.ligand_motifs: ATOM j: 26 Name: C22 < apps.pilot.ligand_motifs: ATOM k: 25 Name: C21 < apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 25, type is aroC < apps.pilot.ligand_motifs: ATOM k: 27 Name: C23 < apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 27, type is aroC < apps.pilot.ligand_motifs: atom_i: 25 < apps.pilot.ligand_motifs: atom_i to atom_j: 26 < apps.pilot.ligand_motifs: atom_j to atom_k: 27 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 26 < apps.pilot.ligand_motifs: atom name is C22 < apps.pilot.ligand_motifs: ATOM j: 25 Name: C21 < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 24, type is aroC < apps.pilot.ligand_motifs: atom_i: 26 < apps.pilot.ligand_motifs: atom_i to atom_j: 25 < apps.pilot.ligand_motifs: atom_j to atom_k: 24 < apps.pilot.ligand_motifs: ATOM k: 26 Name: C22 < apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 26, type is aroC < apps.pilot.ligand_motifs: ATOM j: 27 Name: C23 < apps.pilot.ligand_motifs: ATOM k: 26 Name: C22 < apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is aroC; 26, type is aroC < apps.pilot.ligand_motifs: ATOM k: 28 Name: C24 < apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is aroC; 28, type is aroC < apps.pilot.ligand_motifs: atom_i: 26 < apps.pilot.ligand_motifs: atom_i to atom_j: 27 < apps.pilot.ligand_motifs: atom_j to atom_k: 28 < apps.pilot.ligand_motifs: ATOM k: 31 Name: C29 < apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is aroC; 31, type is CH3 < apps.pilot.ligand_motifs: atom_i: 26 < apps.pilot.ligand_motifs: atom_i to atom_j: 27 < apps.pilot.ligand_motifs: atom_j to atom_k: 31 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 27 < apps.pilot.ligand_motifs: atom name is C23 < apps.pilot.ligand_motifs: ATOM j: 26 Name: C22 < apps.pilot.ligand_motifs: ATOM k: 25 Name: C21 < apps.pilot.ligand_motifs: Connected triplet is: 27, type is aroC; 26, type is aroC; 25, type is aroC < apps.pilot.ligand_motifs: atom_i: 27 < apps.pilot.ligand_motifs: atom_i to atom_j: 26 < apps.pilot.ligand_motifs: atom_j to atom_k: 25 < apps.pilot.ligand_motifs: ATOM k: 27 Name: C23 < apps.pilot.ligand_motifs: Connected triplet is: 27, type is aroC; 26, type is aroC; 27, type is aroC < apps.pilot.ligand_motifs: ATOM j: 28 Name: C24 < apps.pilot.ligand_motifs: ATOM k: 23 Name: C19 < apps.pilot.ligand_motifs: Connected triplet is: 27, type is aroC; 28, type is aroC; 23, type is aroC < apps.pilot.ligand_motifs: atom_i: 27 < apps.pilot.ligand_motifs: atom_i to atom_j: 28 < apps.pilot.ligand_motifs: atom_j to atom_k: 23 < apps.pilot.ligand_motifs: ATOM k: 27 Name: C23 < apps.pilot.ligand_motifs: Connected triplet is: 27, type is aroC; 28, type is aroC; 27, type is aroC < apps.pilot.ligand_motifs: ATOM j: 31 Name: C29 < apps.pilot.ligand_motifs: ATOM k: 27 Name: C23 < apps.pilot.ligand_motifs: Connected triplet is: 27, type is aroC; 31, type is CH3; 27, type is aroC < apps.pilot.ligand_motifs: in atom iterate block, atom num is 28 < apps.pilot.ligand_motifs: atom name is C24 < apps.pilot.ligand_motifs: ATOM j: 23 Name: C19 < apps.pilot.ligand_motifs: ATOM k: 22 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 23, type is aroC; 22, type is COO < apps.pilot.ligand_motifs: atom_i: 28 < apps.pilot.ligand_motifs: atom_i to atom_j: 23 < apps.pilot.ligand_motifs: atom_j to atom_k: 22 < apps.pilot.ligand_motifs: ATOM k: 24 Name: C20 < apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 23, type is aroC; 24, type is aroC < apps.pilot.ligand_motifs: atom_i: 28 < apps.pilot.ligand_motifs: atom_i to atom_j: 23 < apps.pilot.ligand_motifs: atom_j to atom_k: 24 < apps.pilot.ligand_motifs: ATOM k: 28 Name: C24 < apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 23, type is aroC; 28, type is aroC < apps.pilot.ligand_motifs: ATOM j: 27 Name: C23 < apps.pilot.ligand_motifs: ATOM k: 26 Name: C22 < apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is aroC; 26, type is aroC < apps.pilot.ligand_motifs: atom_i: 28 < apps.pilot.ligand_motifs: atom_i to atom_j: 27 < apps.pilot.ligand_motifs: atom_j to atom_k: 26 < apps.pilot.ligand_motifs: ATOM k: 28 Name: C24 < apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is aroC; 28, type is aroC < apps.pilot.ligand_motifs: ATOM k: 31 Name: C29 < apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is aroC; 31, type is CH3 < apps.pilot.ligand_motifs: atom_i: 28 < apps.pilot.ligand_motifs: atom_i to atom_j: 27 < apps.pilot.ligand_motifs: atom_j to atom_k: 31 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 29 < apps.pilot.ligand_motifs: atom name is C27 < apps.pilot.ligand_motifs: ATOM j: 12 Name: N5 < apps.pilot.ligand_motifs: ATOM k: 10 Name: N4 < apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 12, type is Nhis; 10, type is Nhis < apps.pilot.ligand_motifs: atom_i: 29 < apps.pilot.ligand_motifs: atom_i to atom_j: 12 < apps.pilot.ligand_motifs: atom_j to atom_k: 10 < apps.pilot.ligand_motifs: ATOM k: 29 Name: C27 < apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 12, type is Nhis; 29, type is aroC < apps.pilot.ligand_motifs: ATOM j: 30 Name: C28 < apps.pilot.ligand_motifs: ATOM k: 14 Name: N6 < apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 14, type is Nhis < apps.pilot.ligand_motifs: atom_i: 29 < apps.pilot.ligand_motifs: atom_i to atom_j: 30 < apps.pilot.ligand_motifs: atom_j to atom_k: 14 < apps.pilot.ligand_motifs: ATOM k: 29 Name: C27 < apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 29, type is aroC < apps.pilot.ligand_motifs: in atom iterate block, atom num is 30 < apps.pilot.ligand_motifs: atom name is C28 < apps.pilot.ligand_motifs: ATOM j: 14 Name: N6 < apps.pilot.ligand_motifs: ATOM k: 10 Name: N4 < apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 14, type is Nhis; 10, type is Nhis < apps.pilot.ligand_motifs: atom_i: 30 < apps.pilot.ligand_motifs: atom_i to atom_j: 14 < apps.pilot.ligand_motifs: atom_j to atom_k: 10 < apps.pilot.ligand_motifs: ATOM k: 30 Name: C28 < apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 14, type is Nhis; 30, type is aroC < apps.pilot.ligand_motifs: ATOM j: 29 Name: C27 < apps.pilot.ligand_motifs: ATOM k: 12 Name: N5 < apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 12, type is Nhis < apps.pilot.ligand_motifs: atom_i: 30 < apps.pilot.ligand_motifs: atom_i to atom_j: 29 < apps.pilot.ligand_motifs: atom_j to atom_k: 12 < apps.pilot.ligand_motifs: ATOM k: 30 Name: C28 < apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 30, type is aroC < apps.pilot.ligand_motifs: in atom iterate block, atom num is 31 < apps.pilot.ligand_motifs: atom name is C29 < apps.pilot.ligand_motifs: ATOM j: 27 Name: C23 < apps.pilot.ligand_motifs: ATOM k: 26 Name: C22 < apps.pilot.ligand_motifs: Connected triplet is: 31, type is CH3; 27, type is aroC; 26, type is aroC < apps.pilot.ligand_motifs: atom_i: 31 < apps.pilot.ligand_motifs: atom_i to atom_j: 27 < apps.pilot.ligand_motifs: atom_j to atom_k: 26 < apps.pilot.ligand_motifs: ATOM k: 28 Name: C24 < apps.pilot.ligand_motifs: Connected triplet is: 31, type is CH3; 27, type is aroC; 28, type is aroC < apps.pilot.ligand_motifs: atom_i: 31 < apps.pilot.ligand_motifs: atom_i to atom_j: 27 < apps.pilot.ligand_motifs: atom_j to atom_k: 28 < apps.pilot.ligand_motifs: ATOM k: 31 Name: C29 < apps.pilot.ligand_motifs: Connected triplet is: 31, type is CH3; 27, type is aroC; 31, type is CH3 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 32 < apps.pilot.ligand_motifs: atom name is C30 < apps.pilot.ligand_motifs: ATOM j: 19 Name: C14 < apps.pilot.ligand_motifs: ATOM k: 8 Name: N3 < apps.pilot.ligand_motifs: Connected triplet is: 32, type is CH3; 19, type is CH1; 8, type is Nhis < apps.pilot.ligand_motifs: atom_i: 32 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 8 < apps.pilot.ligand_motifs: ATOM k: 20 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 32, type is CH3; 19, type is CH1; 20, type is CH2 < apps.pilot.ligand_motifs: atom_i: 32 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 20 < apps.pilot.ligand_motifs: ATOM k: 32 Name: C30 < apps.pilot.ligand_motifs: Connected triplet is: 32, type is CH3; 19, type is CH1; 32, type is CH3 < apps.pilot.ligand_motifs: Total 3 atoms in pruned indices list is: 52 < apps.pilot.ligand_motifs: Total 3 atoms in unpruned indices list is: 104 < apps.pilot.ligand_motifs: Residue 62 passed energy cut with pack score: -1.95141, hbond score: 0, for a total score of: -1.95141 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 928,971c73 < apps.pilot.ligand_motifs: 34: 13-15-16Writing THR111A_Z2001_Ligatoms_13_15_16_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 82 passed energy cut with pack score: -2.33653, hbond score: 0, for a total score of: -2.33653 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing THR111A_Z2001_Ligatoms_13_15_16_A_4s0v.pdb 976,1010c78 < apps.pilot.ligand_motifs: 11: 3-16-15Writing PRO131A_Z2001_Ligatoms_3_16_15_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 85 passed energy cut with pack score: -5.02867, hbond score: 0, for a total score of: -5.02867 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing PRO131A_Z2001_Ligatoms_3_16_15_A_4s0v.pdb 1015,1065c83 < apps.pilot.ligand_motifs: 49: 25-26-27Writing GLN134A_Z2001_Ligatoms_25_26_27_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 86 passed energy cut with pack score: -1.00987, hbond score: 0, for a total score of: -1.00987 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing GLN134A_Z2001_Ligatoms_25_26_27_A_4s0v.pdb 1070,1120c88 < apps.pilot.ligand_motifs: 37: 17-2-21Writing THR135A_Z2001_Ligatoms_17_2_21_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 134 passed energy cut with pack score: -1.96699, hbond score: 0, for a total score of: -1.96699 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing THR135A_Z2001_Ligatoms_17_2_21_A_4s0v.pdb 1125,1178c93 < apps.pilot.ligand_motifs: 42: 20-19-32Writing GLN187A_Z2001_Ligatoms_20_19_32_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 169 passed energy cut with pack score: -1.6689, hbond score: 0, for a total score of: -1.6689 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing GLN187A_Z2001_Ligatoms_20_19_32_A_4s0v.pdb 1183,1231c98 < apps.pilot.ligand_motifs: 36: 14-30-29Writing PHE227A_Z2001_Ligatoms_14_30_29_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 419 passed energy cut with pack score: -3.13989, hbond score: 0, for a total score of: -3.13989 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing PHE227A_Z2001_Ligatoms_14_30_29_A_4s0v.pdb 1236,1275c103 < apps.pilot.ligand_motifs: 36: 14-30-29Writing ILE320A_Z2001_Ligatoms_14_30_29_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 423 passed energy cut with pack score: -2.42951, hbond score: -0.70592, for a total score of: -3.13543 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing ILE320A_Z2001_Ligatoms_14_30_29_A_4s0v.pdb 1280,1329c108 < apps.pilot.ligand_motifs: 17: 6-22-23Writing ASN324A_Z2001_Ligatoms_6_22_23_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 447 passed energy cut with pack score: -2.65175, hbond score: 0, for a total score of: -2.65175 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing ASN324A_Z2001_Ligatoms_6_22_23_A_4s0v.pdb 1334,1386c113 < apps.pilot.ligand_motifs: 52: 28-27-31Writing HIS350A_Z2001_Ligatoms_28_27_31_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 450 passed energy cut with pack score: -1.31505, hbond score: 0, for a total score of: -1.31505 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing HIS350A_Z2001_Ligatoms_28_27_31_A_4s0v.pdb 1391,1445c118 < apps.pilot.ligand_motifs: 49: 25-26-27Writing VAL353A_Z2001_Ligatoms_25_26_27_A_4s0v.pdb < apps.pilot.ligand_motifs: Residue 451 passed energy cut with pack score: -1.379, hbond score: 0, for a total score of: -1.379 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing VAL353A_Z2001_Ligatoms_25_26_27_A_4s0v.pdb 1450,1866c123 < apps.pilot.ligand_motifs: 52: 28-27-31Writing TYR354A_Z2001_Ligatoms_28_27_31_A_4s0v.pdb < apps.pilot.ligand_motifs: Motif index contains: 1-2-17 < apps.pilot.ligand_motifs: Motif index contains: 1-2-21 < apps.pilot.ligand_motifs: Motif index contains: 1-3-16 < apps.pilot.ligand_motifs: Motif index contains: 1-5-7 < apps.pilot.ligand_motifs: Motif index contains: 2-1-3 < apps.pilot.ligand_motifs: Motif index contains: 2-1-5 < apps.pilot.ligand_motifs: Motif index contains: 2-17-18 < apps.pilot.ligand_motifs: Motif index contains: 2-21-20 < apps.pilot.ligand_motifs: Motif index contains: 3-1-5 < apps.pilot.ligand_motifs: Motif index contains: 3-16-7 < apps.pilot.ligand_motifs: Motif index contains: 3-16-15 < apps.pilot.ligand_motifs: Motif index contains: 4-11-9 < apps.pilot.ligand_motifs: Motif index contains: 4-11-13 < apps.pilot.ligand_motifs: Motif index contains: 5-7-9 < apps.pilot.ligand_motifs: Motif index contains: 5-7-16 < apps.pilot.ligand_motifs: Motif index contains: 6-22-8 < apps.pilot.ligand_motifs: Motif index contains: 6-22-23 < apps.pilot.ligand_motifs: Motif index contains: 7-9-11 < apps.pilot.ligand_motifs: Motif index contains: 7-16-15 < apps.pilot.ligand_motifs: Motif index contains: 8-18-17 < apps.pilot.ligand_motifs: Motif index contains: 8-19-20 < apps.pilot.ligand_motifs: Motif index contains: 8-19-32 < apps.pilot.ligand_motifs: Motif index contains: 8-22-23 < apps.pilot.ligand_motifs: Motif index contains: 9-7-16 < apps.pilot.ligand_motifs: Motif index contains: 9-11-13 < apps.pilot.ligand_motifs: Motif index contains: 10-12-29 < apps.pilot.ligand_motifs: Motif index contains: 10-14-30 < apps.pilot.ligand_motifs: Motif index contains: 10-24-23 < apps.pilot.ligand_motifs: Motif index contains: 10-24-25 < apps.pilot.ligand_motifs: Motif index contains: 11-13-15 < apps.pilot.ligand_motifs: Motif index contains: 12-10-14 < apps.pilot.ligand_motifs: Motif index contains: 12-10-24 < apps.pilot.ligand_motifs: Motif index contains: 12-29-30 < apps.pilot.ligand_motifs: Motif index contains: 13-15-16 < apps.pilot.ligand_motifs: Motif index contains: 14-10-24 < apps.pilot.ligand_motifs: Motif index contains: 14-30-29 < apps.pilot.ligand_motifs: Motif index contains: 17-2-21 < apps.pilot.ligand_motifs: Motif index contains: 18-8-19 < apps.pilot.ligand_motifs: Motif index contains: 18-8-22 < apps.pilot.ligand_motifs: Motif index contains: 19-8-22 < apps.pilot.ligand_motifs: Motif index contains: 19-20-21 < apps.pilot.ligand_motifs: Motif index contains: 20-19-32 < apps.pilot.ligand_motifs: Motif index contains: 22-23-24 < apps.pilot.ligand_motifs: Motif index contains: 22-23-28 < apps.pilot.ligand_motifs: Motif index contains: 23-24-25 < apps.pilot.ligand_motifs: Motif index contains: 23-28-27 < apps.pilot.ligand_motifs: Motif index contains: 24-23-28 < apps.pilot.ligand_motifs: Motif index contains: 24-25-26 < apps.pilot.ligand_motifs: Motif index contains: 25-26-27 < apps.pilot.ligand_motifs: Motif index contains: 26-27-28 < apps.pilot.ligand_motifs: Motif index contains: 26-27-31 < apps.pilot.ligand_motifs: Motif index contains: 28-27-31 < apps.pilot.ligand_motifs: in ligand splitter block, found my ligand, lig_pos is 480 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 1 < apps.pilot.ligand_motifs: atom name is C1 < apps.pilot.ligand_motifs: ATOM j: 2 Name: O1 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is COO; 2, type is OOC; 1, type is COO < apps.pilot.ligand_motifs: ATOM j: 3 Name: O2 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is COO; 3, type is OH; 1, type is COO < apps.pilot.ligand_motifs: ATOM j: 4 Name: C2 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is COO; 4, type is CH2; 1, type is COO < apps.pilot.ligand_motifs: ATOM k: 5 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 1, type is COO; 4, type is CH2; 5, type is CH2 < apps.pilot.ligand_motifs: atom_i: 1 < apps.pilot.ligand_motifs: atom_i to atom_j: 4 < apps.pilot.ligand_motifs: atom_j to atom_k: 5 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 2 < apps.pilot.ligand_motifs: atom name is O1 < apps.pilot.ligand_motifs: ATOM j: 1 Name: C1 < apps.pilot.ligand_motifs: ATOM k: 2 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is OOC; 1, type is COO; 2, type is OOC < apps.pilot.ligand_motifs: ATOM k: 3 Name: O2 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is OOC; 1, type is COO; 3, type is OH < apps.pilot.ligand_motifs: atom_i: 2 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 3 < apps.pilot.ligand_motifs: ATOM k: 4 Name: C2 < apps.pilot.ligand_motifs: Connected triplet is: 2, type is OOC; 1, type is COO; 4, type is CH2 < apps.pilot.ligand_motifs: atom_i: 2 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 4 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 3 < apps.pilot.ligand_motifs: atom name is O2 < apps.pilot.ligand_motifs: ATOM j: 1 Name: C1 < apps.pilot.ligand_motifs: ATOM k: 2 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is OH; 1, type is COO; 2, type is OOC < apps.pilot.ligand_motifs: atom_i: 3 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 2 < apps.pilot.ligand_motifs: ATOM k: 3 Name: O2 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is OH; 1, type is COO; 3, type is OH < apps.pilot.ligand_motifs: ATOM k: 4 Name: C2 < apps.pilot.ligand_motifs: Connected triplet is: 3, type is OH; 1, type is COO; 4, type is CH2 < apps.pilot.ligand_motifs: atom_i: 3 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 4 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 4 < apps.pilot.ligand_motifs: atom name is C2 < apps.pilot.ligand_motifs: ATOM j: 1 Name: C1 < apps.pilot.ligand_motifs: ATOM k: 2 Name: O1 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is CH2; 1, type is COO; 2, type is OOC < apps.pilot.ligand_motifs: atom_i: 4 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 2 < apps.pilot.ligand_motifs: ATOM k: 3 Name: O2 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is CH2; 1, type is COO; 3, type is OH < apps.pilot.ligand_motifs: atom_i: 4 < apps.pilot.ligand_motifs: atom_i to atom_j: 1 < apps.pilot.ligand_motifs: atom_j to atom_k: 3 < apps.pilot.ligand_motifs: ATOM k: 4 Name: C2 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is CH2; 1, type is COO; 4, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 5 Name: C3 < apps.pilot.ligand_motifs: ATOM k: 4 Name: C2 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is CH2; 5, type is CH2; 4, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 6 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 4, type is CH2; 5, type is CH2; 6, type is CH2 < apps.pilot.ligand_motifs: atom_i: 4 < apps.pilot.ligand_motifs: atom_i to atom_j: 5 < apps.pilot.ligand_motifs: atom_j to atom_k: 6 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 5 < apps.pilot.ligand_motifs: atom name is C3 < apps.pilot.ligand_motifs: ATOM j: 4 Name: C2 < apps.pilot.ligand_motifs: ATOM k: 1 Name: C1 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is CH2; 4, type is CH2; 1, type is COO < apps.pilot.ligand_motifs: atom_i: 5 < apps.pilot.ligand_motifs: atom_i to atom_j: 4 < apps.pilot.ligand_motifs: atom_j to atom_k: 1 < apps.pilot.ligand_motifs: ATOM k: 5 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is CH2; 4, type is CH2; 5, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 6 Name: C4 < apps.pilot.ligand_motifs: ATOM k: 5 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is CH2; 6, type is CH2; 5, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 5, type is CH2; 6, type is CH2; 7, type is CH2 < apps.pilot.ligand_motifs: atom_i: 5 < apps.pilot.ligand_motifs: atom_i to atom_j: 6 < apps.pilot.ligand_motifs: atom_j to atom_k: 7 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 6 < apps.pilot.ligand_motifs: atom name is C4 < apps.pilot.ligand_motifs: ATOM j: 5 Name: C3 < apps.pilot.ligand_motifs: ATOM k: 4 Name: C2 < apps.pilot.ligand_motifs: Connected triplet is: 6, type is CH2; 5, type is CH2; 4, type is CH2 < apps.pilot.ligand_motifs: atom_i: 6 < apps.pilot.ligand_motifs: atom_i to atom_j: 5 < apps.pilot.ligand_motifs: atom_j to atom_k: 4 < apps.pilot.ligand_motifs: ATOM k: 6 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 6, type is CH2; 5, type is CH2; 6, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 7 Name: C5 < apps.pilot.ligand_motifs: ATOM k: 6 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 6, type is CH2; 7, type is CH2; 6, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 8 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 6, type is CH2; 7, type is CH2; 8, type is CH2 < apps.pilot.ligand_motifs: atom_i: 6 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 8 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 7 < apps.pilot.ligand_motifs: atom name is C5 < apps.pilot.ligand_motifs: ATOM j: 6 Name: C4 < apps.pilot.ligand_motifs: ATOM k: 5 Name: C3 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is CH2; 6, type is CH2; 5, type is CH2 < apps.pilot.ligand_motifs: atom_i: 7 < apps.pilot.ligand_motifs: atom_i to atom_j: 6 < apps.pilot.ligand_motifs: atom_j to atom_k: 5 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is CH2; 6, type is CH2; 7, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 8 Name: C6 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is CH2; 8, type is CH2; 7, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 7, type is CH2; 8, type is CH2; 9, type is CH2 < apps.pilot.ligand_motifs: atom_i: 7 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 9 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 8 < apps.pilot.ligand_motifs: atom name is C6 < apps.pilot.ligand_motifs: ATOM j: 7 Name: C5 < apps.pilot.ligand_motifs: ATOM k: 6 Name: C4 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is CH2; 7, type is CH2; 6, type is CH2 < apps.pilot.ligand_motifs: atom_i: 8 < apps.pilot.ligand_motifs: atom_i to atom_j: 7 < apps.pilot.ligand_motifs: atom_j to atom_k: 6 < apps.pilot.ligand_motifs: ATOM k: 8 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is CH2; 7, type is CH2; 8, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 9 Name: C7 < apps.pilot.ligand_motifs: ATOM k: 8 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is CH2; 9, type is CH2; 8, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 10 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 8, type is CH2; 9, type is CH2; 10, type is CH2 < apps.pilot.ligand_motifs: atom_i: 8 < apps.pilot.ligand_motifs: atom_i to atom_j: 9 < apps.pilot.ligand_motifs: atom_j to atom_k: 10 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 9 < apps.pilot.ligand_motifs: atom name is C7 < apps.pilot.ligand_motifs: ATOM j: 8 Name: C6 < apps.pilot.ligand_motifs: ATOM k: 7 Name: C5 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is CH2; 8, type is CH2; 7, type is CH2 < apps.pilot.ligand_motifs: atom_i: 9 < apps.pilot.ligand_motifs: atom_i to atom_j: 8 < apps.pilot.ligand_motifs: atom_j to atom_k: 7 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is CH2; 8, type is CH2; 9, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 10 Name: C8 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is CH2; 10, type is CH2; 9, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C9 < apps.pilot.ligand_motifs: Connected triplet is: 9, type is CH2; 10, type is CH2; 11, type is aroC < apps.pilot.ligand_motifs: atom_i: 9 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 11 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 10 < apps.pilot.ligand_motifs: atom name is C8 < apps.pilot.ligand_motifs: ATOM j: 9 Name: C7 < apps.pilot.ligand_motifs: ATOM k: 8 Name: C6 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is CH2; 9, type is CH2; 8, type is CH2 < apps.pilot.ligand_motifs: atom_i: 10 < apps.pilot.ligand_motifs: atom_i to atom_j: 9 < apps.pilot.ligand_motifs: atom_j to atom_k: 8 < apps.pilot.ligand_motifs: ATOM k: 10 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is CH2; 9, type is CH2; 10, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 11 Name: C9 < apps.pilot.ligand_motifs: ATOM k: 10 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is CH2; 11, type is aroC; 10, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 12 Name: C10 < apps.pilot.ligand_motifs: Connected triplet is: 10, type is CH2; 11, type is aroC; 12, type is aroC < apps.pilot.ligand_motifs: atom_i: 10 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 12 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 11 < apps.pilot.ligand_motifs: atom name is C9 < apps.pilot.ligand_motifs: ATOM j: 10 Name: C8 < apps.pilot.ligand_motifs: ATOM k: 9 Name: C7 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 10, type is CH2; 9, type is CH2 < apps.pilot.ligand_motifs: atom_i: 11 < apps.pilot.ligand_motifs: atom_i to atom_j: 10 < apps.pilot.ligand_motifs: atom_j to atom_k: 9 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C9 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 10, type is CH2; 11, type is aroC < apps.pilot.ligand_motifs: ATOM j: 12 Name: C10 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C9 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 11, type is aroC < apps.pilot.ligand_motifs: ATOM k: 13 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 13, type is CH2 < apps.pilot.ligand_motifs: atom_i: 11 < apps.pilot.ligand_motifs: atom_i to atom_j: 12 < apps.pilot.ligand_motifs: atom_j to atom_k: 13 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 12 < apps.pilot.ligand_motifs: atom name is C10 < apps.pilot.ligand_motifs: ATOM j: 11 Name: C9 < apps.pilot.ligand_motifs: ATOM k: 10 Name: C8 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 10, type is CH2 < apps.pilot.ligand_motifs: atom_i: 12 < apps.pilot.ligand_motifs: atom_i to atom_j: 11 < apps.pilot.ligand_motifs: atom_j to atom_k: 10 < apps.pilot.ligand_motifs: ATOM k: 12 Name: C10 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 12, type is aroC < apps.pilot.ligand_motifs: ATOM j: 13 Name: C11 < apps.pilot.ligand_motifs: ATOM k: 12 Name: C10 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is CH2; 12, type is aroC < apps.pilot.ligand_motifs: ATOM k: 14 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is CH2; 14, type is CH2 < apps.pilot.ligand_motifs: atom_i: 12 < apps.pilot.ligand_motifs: atom_i to atom_j: 13 < apps.pilot.ligand_motifs: atom_j to atom_k: 14 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 13 < apps.pilot.ligand_motifs: atom name is C11 < apps.pilot.ligand_motifs: ATOM j: 12 Name: C10 < apps.pilot.ligand_motifs: ATOM k: 11 Name: C9 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is CH2; 12, type is aroC; 11, type is aroC < apps.pilot.ligand_motifs: atom_i: 13 < apps.pilot.ligand_motifs: atom_i to atom_j: 12 < apps.pilot.ligand_motifs: atom_j to atom_k: 11 < apps.pilot.ligand_motifs: ATOM k: 13 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is CH2; 12, type is aroC; 13, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 14 Name: C12 < apps.pilot.ligand_motifs: ATOM k: 13 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is CH2; 14, type is CH2; 13, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 15 Name: C13 < apps.pilot.ligand_motifs: Connected triplet is: 13, type is CH2; 14, type is CH2; 15, type is CH2 < apps.pilot.ligand_motifs: atom_i: 13 < apps.pilot.ligand_motifs: atom_i to atom_j: 14 < apps.pilot.ligand_motifs: atom_j to atom_k: 15 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 14 < apps.pilot.ligand_motifs: atom name is C12 < apps.pilot.ligand_motifs: ATOM j: 13 Name: C11 < apps.pilot.ligand_motifs: ATOM k: 12 Name: C10 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is CH2; 13, type is CH2; 12, type is aroC < apps.pilot.ligand_motifs: atom_i: 14 < apps.pilot.ligand_motifs: atom_i to atom_j: 13 < apps.pilot.ligand_motifs: atom_j to atom_k: 12 < apps.pilot.ligand_motifs: ATOM k: 14 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is CH2; 13, type is CH2; 14, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 15 Name: C13 < apps.pilot.ligand_motifs: ATOM k: 14 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is CH2; 15, type is CH2; 14, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 14, type is CH2; 15, type is CH2; 16, type is CH2 < apps.pilot.ligand_motifs: atom_i: 14 < apps.pilot.ligand_motifs: atom_i to atom_j: 15 < apps.pilot.ligand_motifs: atom_j to atom_k: 16 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 15 < apps.pilot.ligand_motifs: atom name is C13 < apps.pilot.ligand_motifs: ATOM j: 14 Name: C12 < apps.pilot.ligand_motifs: ATOM k: 13 Name: C11 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH2; 14, type is CH2; 13, type is CH2 < apps.pilot.ligand_motifs: atom_i: 15 < apps.pilot.ligand_motifs: atom_i to atom_j: 14 < apps.pilot.ligand_motifs: atom_j to atom_k: 13 < apps.pilot.ligand_motifs: ATOM k: 15 Name: C13 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH2; 14, type is CH2; 15, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 16 Name: C14 < apps.pilot.ligand_motifs: ATOM k: 15 Name: C13 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH2; 16, type is CH2; 15, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 17 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH2; 16, type is CH2; 17, type is CH2 < apps.pilot.ligand_motifs: atom_i: 15 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 17 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 16 < apps.pilot.ligand_motifs: atom name is C14 < apps.pilot.ligand_motifs: ATOM j: 15 Name: C13 < apps.pilot.ligand_motifs: ATOM k: 14 Name: C12 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is CH2; 15, type is CH2; 14, type is CH2 < apps.pilot.ligand_motifs: atom_i: 16 < apps.pilot.ligand_motifs: atom_i to atom_j: 15 < apps.pilot.ligand_motifs: atom_j to atom_k: 14 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is CH2; 15, type is CH2; 16, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 17 Name: C15 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is CH2; 17, type is CH2; 16, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 16, type is CH2; 17, type is CH2; 18, type is CH2 < apps.pilot.ligand_motifs: atom_i: 16 < apps.pilot.ligand_motifs: atom_i to atom_j: 17 < apps.pilot.ligand_motifs: atom_j to atom_k: 18 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 17 < apps.pilot.ligand_motifs: atom name is C15 < apps.pilot.ligand_motifs: ATOM j: 16 Name: C14 < apps.pilot.ligand_motifs: ATOM k: 15 Name: C13 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 16, type is CH2; 15, type is CH2 < apps.pilot.ligand_motifs: atom_i: 17 < apps.pilot.ligand_motifs: atom_i to atom_j: 16 < apps.pilot.ligand_motifs: atom_j to atom_k: 15 < apps.pilot.ligand_motifs: ATOM k: 17 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 16, type is CH2; 17, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 18 Name: C16 < apps.pilot.ligand_motifs: ATOM k: 17 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 18, type is CH2; 17, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH2; 18, type is CH2; 19, type is CH2 < apps.pilot.ligand_motifs: atom_i: 17 < apps.pilot.ligand_motifs: atom_i to atom_j: 18 < apps.pilot.ligand_motifs: atom_j to atom_k: 19 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 18 < apps.pilot.ligand_motifs: atom name is C16 < apps.pilot.ligand_motifs: ATOM j: 17 Name: C15 < apps.pilot.ligand_motifs: ATOM k: 16 Name: C14 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 17, type is CH2; 16, type is CH2 < apps.pilot.ligand_motifs: atom_i: 18 < apps.pilot.ligand_motifs: atom_i to atom_j: 17 < apps.pilot.ligand_motifs: atom_j to atom_k: 16 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 17, type is CH2; 18, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 19 Name: C17 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 19, type is CH2; 18, type is CH2 < apps.pilot.ligand_motifs: ATOM k: 20 Name: C18 < apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH2; 19, type is CH2; 20, type is CH3 < apps.pilot.ligand_motifs: atom_i: 18 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 20 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 19 < apps.pilot.ligand_motifs: atom name is C17 < apps.pilot.ligand_motifs: ATOM j: 18 Name: C16 < apps.pilot.ligand_motifs: ATOM k: 17 Name: C15 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 18, type is CH2; 17, type is CH2 < apps.pilot.ligand_motifs: atom_i: 19 < apps.pilot.ligand_motifs: atom_i to atom_j: 18 < apps.pilot.ligand_motifs: atom_j to atom_k: 17 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 18, type is CH2; 19, type is CH2 < apps.pilot.ligand_motifs: ATOM j: 20 Name: C18 < apps.pilot.ligand_motifs: ATOM k: 19 Name: C17 < apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH3; 19, type is CH2 < apps.pilot.ligand_motifs: in atom iterate block, atom num is 20 < apps.pilot.ligand_motifs: atom name is C18 < apps.pilot.ligand_motifs: ATOM j: 19 Name: C17 < apps.pilot.ligand_motifs: ATOM k: 18 Name: C16 < apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH3; 19, type is CH2; 18, type is CH2 < apps.pilot.ligand_motifs: atom_i: 20 < apps.pilot.ligand_motifs: atom_i to atom_j: 19 < apps.pilot.ligand_motifs: atom_j to atom_k: 18 < apps.pilot.ligand_motifs: ATOM k: 20 Name: C18 < apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH3; 19, type is CH2; 20, type is CH3 < apps.pilot.ligand_motifs: Total 3 atoms in pruned indices list is: 19 < apps.pilot.ligand_motifs: Total 3 atoms in unpruned indices list is: 38 < apps.pilot.ligand_motifs: Residue 14 passed energy cut with pack score: -6.06527, hbond score: 0, for a total score of: -6.06527 < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms < apps.pilot.ligand_motifs: Top triplets contains 1 items. < apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1 < apps.pilot.ligand_motifs: Size of this_triplet: 3 --- > protocols.motifs.IdentifyLigandMotifs: Writing TYR354A_Z2001_Ligatoms_28_27_31_A_4s0v.pdb 1871,1890c128 < apps.pilot.ligand_motifs: 19: 18-19-20Writing ILE63A_Z2002_Ligatoms_18_19_20_A_4s0v.pdb < apps.pilot.ligand_motifs: Motif index contains: 1-4-5 < apps.pilot.ligand_motifs: Motif index contains: 2-1-3 < apps.pilot.ligand_motifs: Motif index contains: 2-1-4 < apps.pilot.ligand_motifs: Motif index contains: 3-1-4 < apps.pilot.ligand_motifs: Motif index contains: 4-5-6 < apps.pilot.ligand_motifs: Motif index contains: 5-6-7 < apps.pilot.ligand_motifs: Motif index contains: 6-7-8 < apps.pilot.ligand_motifs: Motif index contains: 7-8-9 < apps.pilot.ligand_motifs: Motif index contains: 8-9-10 < apps.pilot.ligand_motifs: Motif index contains: 9-10-11 < apps.pilot.ligand_motifs: Motif index contains: 10-11-12 < apps.pilot.ligand_motifs: Motif index contains: 11-12-13 < apps.pilot.ligand_motifs: Motif index contains: 12-13-14 < apps.pilot.ligand_motifs: Motif index contains: 13-14-15 < apps.pilot.ligand_motifs: Motif index contains: 14-15-16 < apps.pilot.ligand_motifs: Motif index contains: 15-16-17 < apps.pilot.ligand_motifs: Motif index contains: 16-17-18 < apps.pilot.ligand_motifs: Motif index contains: 17-18-19 < apps.pilot.ligand_motifs: Motif index contains: 18-19-20 --- > protocols.motifs.IdentifyLigandMotifs: Writing ILE63A_Z2002_Ligatoms_18_19_20_A_4s0v.pdb