Branch: rosetta:commits 「revision: №20421」
Test: linux.clang.integration.release_debug_no_symbols
SubTest: ligand_motif_discovery
SubTest files: 「file-system-view」
Daemon: hojo-2    
State: ligand_motif_discovery

Brief Diff: Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_delta_-24.612108_motifs_11_sigmotifs_7.pdb Only in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_rep_5.200045_atr_-19.001764_delta_-21.724721_constr_6.287128.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_delta_-25.058549_motifs_11_sigmotifs_7.pdb Only in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_rep_5.346809_atr_-18.851113_delta_-21.657672_constr_0.245685.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: empty_WholeRatio_0.119936_SubRatio_0.645037.pdb Files /home/benchmark/working_dir/main:62109/ligand_motif_discovery/flags and /home/benchmark/working_dir/commits:20421/ligand_motif_discovery/flags differ Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN85A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN85A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Files /home/benchmark/working_dir/main:62109/ligand_motif_discovery/log and /home/benchmark/working_dir/commits:20421/ligand_motif_discovery/log differ Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: TYR451A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: TYR451A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Full Diff: Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_delta_-24.612108_motifs_11_sigmotifs_7.pdb Only in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_rep_5.200045_atr_-19.001764_delta_-21.724721_constr_6.287128.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_delta_-25.058549_motifs_11_sigmotifs_7.pdb Only in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_rep_5.346809_atr_-18.851113_delta_-21.657672_constr_0.245685.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: empty_WholeRatio_0.119936_SubRatio_0.645037.pdb diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62109/ligand_motif_discovery/flags /home/benchmark/working_dir/commits:20421/ligand_motif_discovery/flags 0a1 > #input empty receptor protein 1a3,4 > > #directory of ligand(s) to attempt to dock 2a6,7 > > #ligand motifs library 3a9,10 > > #index of residue(s) to dock ligands against 4a12,13 > > #minimum cutoffs for fa_atr, fa_rep, and combined fa_atr_rep to be under 6a16,17 > > #constrain coordinates 7a19,39 > > #optional flags for demonstrative purposes of extra features of app: > > #collecting motifs from good-placed ligands > -collect_motifs_from_placed_ligand true > #define important residues in the binding pocket that we want to see motifs collected against > #protocol notes which residues get motifs found against them > -significant_residues_for_motifs 447,450,419,134,86,423,451,85,62 > > #space fill method > #define cube-shaped binding pocket about coordinate (coordinate corresponds to within 4s0v.pdb, shifts with script) > -binding_pocket_center_sf 54,6,53 > -binding_pocket_radius_sf 7 > #define cutoff of how much of binding pocket volume must be filled compared to empty pocket (>15% more filled than empty when ligand is placed) > -space_fill_cutoff_differential_score_sub 0.15 > > #optional export of space fill matrices to PDB (only recommended for debugging and tuning cutoffs for binding pocket) > -output_space_fill_matrix_pdbs true > > #verbosity; using second-least verbose level > -motifs:verbose 2 Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN85A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: GLN85A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62109/ligand_motif_discovery/log /home/benchmark/working_dir/commits:20421/ligand_motif_discovery/log 19d18 < LigandDiscoverySearch_get_motif_sublibrary_by_aa: Created motif sub-library for residue ASN with 24 motifs in it. 20a20,25 > 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 > LigandDiscoverySearch_out: Current anchor residue position: 423 > LigandDiscoverySearch_get_motif_sublibrary_by_aa: Created motif sub-library for residue ASN with 24 motifs in it. 41,42d45 < core.scoring.ramachandran: shapovalov_lib::shap_rama_smooth_level of 4( aka highest_smooth ) got activated. < basic.io.database: Database file opened: scoring/score_functions/rama/shapovalov/kappa25/all.ramaProb 43a47,60 > LigandDiscoverySearch_create_protein_matrix_space_fill: Creating space fill matrix. Dimensions of matrix are 88,53,113 > LigandDiscoverySearch_create_protein_matrix_space_fill: Total: 527032 > LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied: 63210 > LigandDiscoverySearch_create_protein_matrix_space_fill: Unoccupied: 463822 > LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied-Total Ratio: 0.119936 > LigandDiscoverySearch_create_protein_matrix_space_fill: binding_pocket_dimensions: 7,7,7 > LigandDiscoverySearch_create_protein_matrix_space_fill: binding_pocket_dimensions: 7,7,7 > LigandDiscoverySearch_create_protein_matrix_space_fill: Sub-region stats without placed region, bound by adjusted coordinates: x(47->61) y(19->33) z(74->88) > LigandDiscoverySearch_create_protein_matrix_space_fill: Total: 3375 > LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied: 2177 > LigandDiscoverySearch_create_protein_matrix_space_fill: Unoccupied: 1198 > LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied-Total Ratio: 0.645037 > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for empty_WholeRatio_0.119936_SubRatio_0.645037.pdb > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb empty_WholeRatio_0.119936_SubRatio_0.645037.pdb 48,51c65,66 < LigandDiscoverySearch_out: NBR_RADIUS of ligand is: 9.77457 < LigandDiscoverySearch_out: Finding all atom trios < LigandDiscoverySearch_out: Looking through all atom trios < LigandDiscoverySearch_out: #trios = 104 --- > LigandDiscoverySearch_out: Finding all atom trios for this ligand > LigandDiscoverySearch_out: Number of unique atom trios in this ligand are: 104 53,55d67 < LigandDiscoverySearch_out: Trio is C9 N3 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 61,63d72 < LigandDiscoverySearch_out: Trio is C9 N3 C10 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 69,71d77 < LigandDiscoverySearch_out: Trio is C9 C8 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 77,79d82 < LigandDiscoverySearch_out: Trio is N3 C9 C8 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 85,87d87 < LigandDiscoverySearch_out: Trio is N3 C13 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 93,95d92 < LigandDiscoverySearch_out: Trio is N3 C13 O2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 101,103d97 < LigandDiscoverySearch_out: Trio is N3 C10 C23 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 109,111d102 < LigandDiscoverySearch_out: Trio is N3 C10 C11 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 117,119d107 < LigandDiscoverySearch_out: Trio is C13 N3 C9 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 125,127d112 < LigandDiscoverySearch_out: Trio is C13 N3 C10 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 133,135d117 < LigandDiscoverySearch_out: Trio is C13 C14 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 141,143d122 < LigandDiscoverySearch_out: Trio is C13 C14 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 149,151d127 < LigandDiscoverySearch_out: Trio is C14 C13 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 157,159d132 < LigandDiscoverySearch_out: Trio is C14 C13 O2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 165,167d137 < LigandDiscoverySearch_out: Trio is C14 C15 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 173,176c143,145 < LigandDiscoverySearch_out: Trio is C14 C15 C16 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: 62, 65, 66, 71, 79, 81, 82, 83, 85, 86, 89, 134, 137, 138, 139, 151, 153, 154, 155, 156, 161, 162, 163, 165, 166, 169, 170, 173, 174, 416, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 436, 439, 440, 442, 443, 444, 446, 447, 450, 451, Made minipose of size 56 --- > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb > LigandDiscoverySearch_out: Made minipose of size 56 182,184d150 < LigandDiscoverySearch_out: Trio is C14 C19 C18 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 190,192d155 < LigandDiscoverySearch_out: Trio is C15 C14 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 198,200d160 < LigandDiscoverySearch_out: Trio is C15 C14 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 206,208d165 < LigandDiscoverySearch_out: Trio is C15 N4 N5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 214,216d170 < LigandDiscoverySearch_out: Trio is C15 N4 N6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 222,224c176,177 < LigandDiscoverySearch_out: Trio is C15 C16 C17 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 --- > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb 226c179 < LigandDiscoverySearch_out: # clashing cases for this trio = 1 --- > LigandDiscoverySearch_out: # clashing cases for this trio = 0 228c181 < LigandDiscoverySearch_out: Total cases for trio: 1 --- > LigandDiscoverySearch_out: Total cases for trio: 0 230,232d182 < LigandDiscoverySearch_out: Trio is N4 C15 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 238,240d187 < LigandDiscoverySearch_out: Trio is N4 C15 C16 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 246,248d192 < LigandDiscoverySearch_out: Trio is N4 N5 C20 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 254,256d197 < LigandDiscoverySearch_out: Trio is N4 N6 C21 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 262,264d202 < LigandDiscoverySearch_out: Trio is N5 N4 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 270,272d207 < LigandDiscoverySearch_out: Trio is N5 N4 N6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 278,280d212 < LigandDiscoverySearch_out: Trio is N5 C20 C21 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 286,288d217 < LigandDiscoverySearch_out: Trio is C20 N5 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 294,296d222 < LigandDiscoverySearch_out: Trio is C20 C21 N6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 302,304d227 < LigandDiscoverySearch_out: Trio is C21 C20 N5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 310,312d232 < LigandDiscoverySearch_out: Trio is C21 N6 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 318,320d237 < LigandDiscoverySearch_out: Trio is N6 N4 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 326,328d242 < LigandDiscoverySearch_out: Trio is N6 N4 N5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 334,341c248,254 < LigandDiscoverySearch_out: Trio is N6 C21 C20 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < basic.io.database: Database file opened: scoring/score_functions/elec_cp_reps.dat < core.scoring.elec.util: Read 40 countpair representative atoms < basic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score < core.pack.dunbrack.RotamerLibrary: shapovalov_lib_fixes_enable option is true. < LigandDiscoverySearch_out: Pre-move delta score = 109.803, fa_atr = -16.397, fa_rep = 163.157, coordinate_constraint = 0 --- > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb > LigandDiscoverySearch_out: Pre-move delta score = 104.291, fa_atr = -16.0527, fa_rep = 163.157, fa_atr_rep before = 5707.93 > protocols.ligand_docking.ligand_options.Protocol: Initializing options: > protocols.ligand_docking.ligand_options.Protocol: allow_minimization_: 1 > protocols.ligand_docking.ligand_options.Protocol: allow_repacking_: 1 > protocols.ligand_docking.ligand_options.Protocol: all_residues_: 0 345a259,262 > basic.io.database: Database file opened: scoring/score_functions/elec_cp_reps.dat > core.scoring.elec.util: Read 40 countpair representative atoms > basic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score > core.pack.dunbrack.RotamerLibrary: shapovalov_lib_fixes_enable option is true. 352,354c269,1698 < protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -815.271 -815.271 < LigandDiscoverySearch_out: Post-dock delta score = -21.7247, fa_atr = -19.0018, fa_rep = 5.20004, coordinate_constraint = 6.28713 < LigandDiscoverySearch_out: Making pdb file for: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_rep_5.200045_atr_-19.001764_delta_-21.724721_constr_6.287128.pdb --- > protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -1195.52 -1195.52 > 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 C9 > apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 1, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 3, type is COO > 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: 3 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 17, type is CH1 > 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 j: 22 Name: C8 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 1, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 21, type is Nhis > apps.pilot.ligand_motifs: atom_i: 1 > apps.pilot.ligand_motifs: atom_i to atom_j: 22 > apps.pilot.ligand_motifs: atom_j to atom_k: 21 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 2 > apps.pilot.ligand_motifs: atom name is N3 > apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 2, type is Npro > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 22, 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: 22 > apps.pilot.ligand_motifs: ATOM j: 3 Name: C13 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 2, type is Npro > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 4, type is aroC > apps.pilot.ligand_motifs: atom_i: 2 > apps.pilot.ligand_motifs: atom_i to atom_j: 3 > apps.pilot.ligand_motifs: atom_j to atom_k: 4 > apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 16, type is ONH2 > apps.pilot.ligand_motifs: atom_i: 2 > 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: 17 Name: C10 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 2, type is Npro > apps.pilot.ligand_motifs: ATOM k: 18 Name: C23 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 18, type is CH3 > 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 k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 19, 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: 19 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 3 > apps.pilot.ligand_motifs: atom name is C13 > apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 1, type is CH2 > apps.pilot.ligand_motifs: atom_i: 3 > 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: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 3, type is COO > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 17, type is CH1 > apps.pilot.ligand_motifs: atom_i: 3 > 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 j: 4 Name: C14 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 3, type is COO > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: atom_i: 3 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 5 > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 14, type is aroC > apps.pilot.ligand_motifs: atom_i: 3 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 14 > apps.pilot.ligand_motifs: ATOM j: 16 Name: O2 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 16, type is ONH2; 3, type is COO > apps.pilot.ligand_motifs: in atom iterate block, atom num is 4 > apps.pilot.ligand_motifs: atom name is C14 > apps.pilot.ligand_motifs: ATOM j: 3 Name: C13 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 2, type is Npro > apps.pilot.ligand_motifs: atom_i: 4 > apps.pilot.ligand_motifs: atom_i to atom_j: 3 > apps.pilot.ligand_motifs: atom_j to atom_k: 2 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 4, type is aroC > apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 16, type is ONH2 > apps.pilot.ligand_motifs: atom_i: 4 > 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: C15 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 4, type is aroC > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 6, type is Npro > 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: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 11, type is aroC > 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: 11 > apps.pilot.ligand_motifs: ATOM j: 14 Name: C19 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 4, type is aroC > apps.pilot.ligand_motifs: ATOM k: 13 Name: C18 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 13, type is aroC > apps.pilot.ligand_motifs: atom_i: 4 > apps.pilot.ligand_motifs: atom_i to atom_j: 14 > 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 C15 > apps.pilot.ligand_motifs: ATOM j: 4 Name: C14 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 3, 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: 3 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 14, type is aroC > 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: 14 > apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 5, type is aroC > apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 7, type is Nhis > 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: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 10, type is Nhis > 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: 10 > apps.pilot.ligand_motifs: ATOM j: 11 Name: C16 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 12, type is aroC > apps.pilot.ligand_motifs: atom_i: 5 > 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 6 > apps.pilot.ligand_motifs: atom name is N4 > apps.pilot.ligand_motifs: ATOM j: 5 Name: C15 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 4, type is aroC > 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: N4 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 6, type is Npro > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 11, type is aroC > 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: 11 > apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 6, type is Npro > apps.pilot.ligand_motifs: ATOM k: 8 Name: C20 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 8, type is aroC > 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: ATOM j: 10 Name: N6 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 6, type is Npro > apps.pilot.ligand_motifs: ATOM k: 9 Name: C21 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 9, type is aroC > apps.pilot.ligand_motifs: atom_i: 6 > apps.pilot.ligand_motifs: atom_i to atom_j: 10 > apps.pilot.ligand_motifs: atom_j to atom_k: 9 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 7 > apps.pilot.ligand_motifs: atom name is N5 > apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 5, type is aroC > 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: N5 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 7, type is Nhis > apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 10, type is Nhis > 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: 10 > apps.pilot.ligand_motifs: ATOM j: 8 Name: C20 > apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 7, type is Nhis > apps.pilot.ligand_motifs: ATOM k: 9 Name: C21 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 9, type is aroC > 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 C20 > apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 6, type is Npro > 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: C20 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 8, type is aroC > apps.pilot.ligand_motifs: ATOM j: 9 Name: C21 > apps.pilot.ligand_motifs: ATOM k: 8 Name: C20 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 8, type is aroC > apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 10, type is Nhis > 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 C21 > apps.pilot.ligand_motifs: ATOM j: 8 Name: C20 > apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 7, type is Nhis > 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: C21 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 9, type is aroC > apps.pilot.ligand_motifs: ATOM j: 10 Name: N6 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 6, type is Npro > 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: 6 > apps.pilot.ligand_motifs: ATOM k: 9 Name: C21 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 9, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 10 > apps.pilot.ligand_motifs: atom name is N6 > apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 5, type is aroC > apps.pilot.ligand_motifs: atom_i: 10 > 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: N5 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 7, type is Nhis > apps.pilot.ligand_motifs: atom_i: 10 > apps.pilot.ligand_motifs: atom_i to atom_j: 6 > apps.pilot.ligand_motifs: atom_j to atom_k: 7 > apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 10, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 9 Name: C21 > apps.pilot.ligand_motifs: ATOM k: 8 Name: C20 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 8, type is aroC > 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: N6 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 10, type is Nhis > apps.pilot.ligand_motifs: in atom iterate block, atom num is 11 > apps.pilot.ligand_motifs: atom name is C16 > apps.pilot.ligand_motifs: ATOM j: 5 Name: C15 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 4, type is aroC > apps.pilot.ligand_motifs: atom_i: 11 > 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: N4 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 6, type is Npro > apps.pilot.ligand_motifs: atom_i: 11 > apps.pilot.ligand_motifs: atom_i to atom_j: 5 > apps.pilot.ligand_motifs: atom_j to atom_k: 6 > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 11, type is aroC > apps.pilot.ligand_motifs: ATOM j: 12 Name: C17 > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > 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: C18 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 13, type is aroC > 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 C17 > apps.pilot.ligand_motifs: ATOM j: 11 Name: C16 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 5, type is aroC > 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: 5 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > 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: C18 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 12, type is aroC > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 14, type is aroC > 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: ATOM k: 15 Name: C22 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 15, type is CH3 > 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: 15 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 13 > apps.pilot.ligand_motifs: atom name is C18 > apps.pilot.ligand_motifs: ATOM j: 12 Name: C17 > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 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: C18 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 12, type is aroC; 13, type is aroC > apps.pilot.ligand_motifs: ATOM j: 14 Name: C19 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 4, type is aroC > 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: 4 > apps.pilot.ligand_motifs: ATOM k: 13 Name: C18 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 13, type is aroC > apps.pilot.ligand_motifs: ATOM j: 15 Name: C22 > apps.pilot.ligand_motifs: ATOM k: 13 Name: C18 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 15, type is CH3; 13, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 14 > apps.pilot.ligand_motifs: atom name is C19 > apps.pilot.ligand_motifs: ATOM j: 4 Name: C14 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 3, type is COO > apps.pilot.ligand_motifs: atom_i: 14 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 3 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: atom_i: 14 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 5 > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 14, type is aroC > apps.pilot.ligand_motifs: ATOM j: 13 Name: C18 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 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: C19 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 14, type is aroC > apps.pilot.ligand_motifs: ATOM k: 15 Name: C22 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 15, type is CH3 > 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: 15 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 15 > apps.pilot.ligand_motifs: atom name is C22 > apps.pilot.ligand_motifs: ATOM j: 13 Name: C18 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 12, 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: 12 > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 14, 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: 14 > apps.pilot.ligand_motifs: ATOM k: 15 Name: C22 > apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 15, type is CH3 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 16 > apps.pilot.ligand_motifs: atom name is O2 > apps.pilot.ligand_motifs: ATOM j: 3 Name: C13 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 2, type is Npro > 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: 2 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 4, 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: 4 > apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 > apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 16, type is ONH2 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 17 > apps.pilot.ligand_motifs: atom name is C10 > apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 1, 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: 1 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 3, type is COO > 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: 3 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 17, type is CH1 > apps.pilot.ligand_motifs: ATOM j: 18 Name: C23 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 18, type is CH3; 17, type is CH1 > apps.pilot.ligand_motifs: ATOM j: 19 Name: C11 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 17, type is CH1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 20, type is CH2 > apps.pilot.ligand_motifs: atom_i: 17 > 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 18 > apps.pilot.ligand_motifs: atom name is C23 > apps.pilot.ligand_motifs: ATOM j: 17 Name: C10 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 2, type is Npro > 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: C23 > apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 18, type is CH3 > apps.pilot.ligand_motifs: ATOM k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 19, 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: 19 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 19 > apps.pilot.ligand_motifs: atom name is C11 > apps.pilot.ligand_motifs: ATOM j: 17 Name: C10 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 2, type is Npro > apps.pilot.ligand_motifs: atom_i: 19 > 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: C23 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 18, type is CH3 > apps.pilot.ligand_motifs: atom_i: 19 > 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 k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 19, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 20 Name: C12 > apps.pilot.ligand_motifs: ATOM k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 19, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 21, type is Nhis > 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: in atom iterate block, atom num is 20 > apps.pilot.ligand_motifs: atom name is C12 > apps.pilot.ligand_motifs: ATOM j: 19 Name: C11 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 17, type is CH1 > 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: 17 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 20, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 20, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 22, type is CH2 > 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: 22 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 23, type is aroC > 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: 23 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 21 > apps.pilot.ligand_motifs: atom name is N1 > apps.pilot.ligand_motifs: ATOM j: 20 Name: C12 > apps.pilot.ligand_motifs: ATOM k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 19, type is CH2 > 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: N1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 21, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 22 Name: C8 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 1, type is CH2 > apps.pilot.ligand_motifs: atom_i: 21 > apps.pilot.ligand_motifs: atom_i to atom_j: 22 > apps.pilot.ligand_motifs: atom_j to atom_k: 1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 21, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 21, type is Nhis > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: atom_i: 21 > 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: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: atom_i: 21 > apps.pilot.ligand_motifs: atom_i to atom_j: 23 > apps.pilot.ligand_motifs: atom_j to atom_k: 31 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 22 > apps.pilot.ligand_motifs: atom name is C8 > apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 2, type is Npro > apps.pilot.ligand_motifs: atom_i: 22 > 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: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 22, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 20, type is CH2 > apps.pilot.ligand_motifs: atom_i: 22 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 20 > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 22, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: atom_i: 22 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 23 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 23 > apps.pilot.ligand_motifs: atom name is C1 > apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 20, type is CH2 > apps.pilot.ligand_motifs: atom_i: 23 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 20 > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 22, type is CH2 > apps.pilot.ligand_motifs: atom_i: 23 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 22 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 23, type is aroC > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 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: 31 Name: N2 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 30, type is aroC > apps.pilot.ligand_motifs: atom_i: 23 > apps.pilot.ligand_motifs: atom_i to atom_j: 31 > apps.pilot.ligand_motifs: atom_j to atom_k: 30 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 24 > apps.pilot.ligand_motifs: atom name is O1 > apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 21, type is Nhis > 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: 21 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 31, type is Nhis > 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: 31 > apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 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: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 30, 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: 30 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 25 > apps.pilot.ligand_motifs: atom name is C7 > apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 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: C7 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 25, type is aroC > apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > 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: C5 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 27, type is CH2 > 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: ATOM j: 30 Name: C2 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 25, type is aroC > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: atom_i: 25 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 29 > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: atom_i: 25 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 31 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 26 > apps.pilot.ligand_motifs: atom name is C6 > apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 24, type is Oaro > 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: C6 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 26, type is aroC > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 30, 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: 30 > apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 > apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 26, type is aroC > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 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: in atom iterate block, atom num is 27 > apps.pilot.ligand_motifs: atom name is C5 > apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 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: C5 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 26, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 > apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 29, 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: 29 > apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 32, type is Cl > 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: 32 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 28 > apps.pilot.ligand_motifs: atom name is C4 > apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 > apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 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: C4 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 28, type is aroC > apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 28, type is aroC > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 30, type is aroC > apps.pilot.ligand_motifs: atom_i: 28 > apps.pilot.ligand_motifs: atom_i to atom_j: 29 > apps.pilot.ligand_motifs: atom_j to atom_k: 30 > apps.pilot.ligand_motifs: ATOM j: 32 Name: CL1 > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 32, type is Cl; 28, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 29 > apps.pilot.ligand_motifs: atom name is C3 > apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 > apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: atom_i: 29 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 27 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 32, type is Cl > apps.pilot.ligand_motifs: atom_i: 29 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 32 > apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 25, type is aroC > 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: 25 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 31, 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: 31 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 30 > apps.pilot.ligand_motifs: atom name is C2 > apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: atom_i: 30 > 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: C6 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 26, type is aroC > apps.pilot.ligand_motifs: atom_i: 30 > apps.pilot.ligand_motifs: atom_i to atom_j: 25 > apps.pilot.ligand_motifs: atom_j to atom_k: 26 > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 30, type is aroC > apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 28, type is aroC > 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: 28 > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 30, type is aroC > apps.pilot.ligand_motifs: ATOM j: 31 Name: N2 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: atom_i: 30 > apps.pilot.ligand_motifs: atom_i to atom_j: 31 > apps.pilot.ligand_motifs: atom_j to atom_k: 23 > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 30, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 31 > apps.pilot.ligand_motifs: atom name is N2 > apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 21, type is Nhis > apps.pilot.ligand_motifs: atom_i: 31 > apps.pilot.ligand_motifs: atom_i to atom_j: 23 > apps.pilot.ligand_motifs: atom_j to atom_k: 21 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: atom_i: 31 > 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: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 25, type is aroC > apps.pilot.ligand_motifs: atom_i: 31 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 25 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: atom_i: 31 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 29 > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: in atom iterate block, atom num is 32 > apps.pilot.ligand_motifs: atom name is CL1 > apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 > apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 > apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: atom_i: 32 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 27 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: atom_i: 32 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 29 > apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 > apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 32, type is Cl > 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: -2.03199, hbond score: 0, for a total score of: -2.03199 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is THR > protocols.motifs.Motif: atom1 name is CH2 > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is Cl > apps.pilot.ligand_motifs: 49: 27-28-32Writing THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 82 passed energy cut with pack score: -2.19745, hbond score: 0, for a total score of: -2.19745 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is PRO > protocols.motifs.Motif: atom1 name is Oaro > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 42: 24-25-30Writing PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 85 passed energy cut with pack score: -5.12186, hbond score: 0, for a total score of: -5.12186 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is GLN > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 26: 11-12-13Writing GLN85A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 86 passed energy cut with pack score: -1.24512, hbond score: 0, for a total score of: -1.24512 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is THR > protocols.motifs.Motif: atom1 name is CH2 > protocols.motifs.Motif: atom2 name is Nhis > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 37: 22-21-23Writing THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 134 passed energy cut with pack score: -2.38535, hbond score: 0, for a total score of: -2.38535 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is GLN > protocols.motifs.Motif: atom1 name is CH2 > protocols.motifs.Motif: atom2 name is CH2 > protocols.motifs.Motif: atom3 name is Nhis > apps.pilot.ligand_motifs: 32: 19-20-21Writing GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 169 passed energy cut with pack score: -2.19109, hbond score: 0, for a total score of: -2.19109 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is PHE > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is Nhis > apps.pilot.ligand_motifs: 25: 8-9-10Writing PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 419 passed energy cut with pack score: -2.98131, hbond score: 0, for a total score of: -2.98131 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is ILE > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is Nhis > apps.pilot.ligand_motifs: 25: 8-9-10Writing ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 423 passed energy cut with pack score: -2.37074, hbond score: -0.655702, for a total score of: -3.02644 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is ASN > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is COO > protocols.motifs.Motif: atom3 name is ONH2 > apps.pilot.ligand_motifs: 12: 4-3-16Writing ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 447 passed energy cut with pack score: -2.58216, hbond score: 0, for a total score of: -2.58216 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is HIS > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is CH3 > apps.pilot.ligand_motifs: 29: 14-13-15Writing HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 450 passed energy cut with pack score: -1.21028, hbond score: 0, for a total score of: -1.21028 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is VAL > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 26: 11-12-13Writing VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 451 passed energy cut with pack score: -1.26157, hbond score: 0, for a total score of: -1.26157 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is TYR > protocols.motifs.Motif: atom1 name is CH2 > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is Cl > apps.pilot.ligand_motifs: 49: 27-28-32Writing TYR451A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Motif index contains: 1-2-3 > apps.pilot.ligand_motifs: Motif index contains: 1-2-17 > apps.pilot.ligand_motifs: Motif index contains: 1-22-21 > apps.pilot.ligand_motifs: Motif index contains: 2-1-22 > apps.pilot.ligand_motifs: Motif index contains: 2-3-4 > apps.pilot.ligand_motifs: Motif index contains: 2-3-16 > apps.pilot.ligand_motifs: Motif index contains: 2-17-18 > apps.pilot.ligand_motifs: Motif index contains: 2-17-19 > apps.pilot.ligand_motifs: Motif index contains: 3-2-17 > apps.pilot.ligand_motifs: Motif index contains: 3-4-5 > apps.pilot.ligand_motifs: Motif index contains: 3-4-14 > apps.pilot.ligand_motifs: Motif index contains: 4-3-16 > apps.pilot.ligand_motifs: Motif index contains: 4-5-6 > apps.pilot.ligand_motifs: Motif index contains: 4-5-11 > apps.pilot.ligand_motifs: Motif index contains: 4-14-13 > apps.pilot.ligand_motifs: Motif index contains: 5-4-14 > apps.pilot.ligand_motifs: Motif index contains: 5-6-7 > apps.pilot.ligand_motifs: Motif index contains: 5-6-10 > apps.pilot.ligand_motifs: Motif index contains: 5-11-12 > apps.pilot.ligand_motifs: Motif index contains: 6-5-11 > apps.pilot.ligand_motifs: Motif index contains: 6-7-8 > apps.pilot.ligand_motifs: Motif index contains: 6-10-9 > apps.pilot.ligand_motifs: Motif index contains: 7-6-10 > 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: 11-12-13 > apps.pilot.ligand_motifs: Motif index contains: 12-13-14 > apps.pilot.ligand_motifs: Motif index contains: 12-13-15 > apps.pilot.ligand_motifs: Motif index contains: 14-13-15 > apps.pilot.ligand_motifs: Motif index contains: 17-19-20 > apps.pilot.ligand_motifs: Motif index contains: 18-17-19 > apps.pilot.ligand_motifs: Motif index contains: 19-20-21 > apps.pilot.ligand_motifs: Motif index contains: 20-21-22 > apps.pilot.ligand_motifs: Motif index contains: 20-21-23 > apps.pilot.ligand_motifs: Motif index contains: 21-23-24 > apps.pilot.ligand_motifs: Motif index contains: 21-23-31 > apps.pilot.ligand_motifs: Motif index contains: 22-21-23 > apps.pilot.ligand_motifs: Motif index contains: 23-24-25 > apps.pilot.ligand_motifs: Motif index contains: 23-31-30 > apps.pilot.ligand_motifs: Motif index contains: 24-23-31 > apps.pilot.ligand_motifs: Motif index contains: 24-25-26 > apps.pilot.ligand_motifs: Motif index contains: 24-25-30 > apps.pilot.ligand_motifs: Motif index contains: 25-26-27 > apps.pilot.ligand_motifs: Motif index contains: 25-30-29 > apps.pilot.ligand_motifs: Motif index contains: 25-30-31 > apps.pilot.ligand_motifs: Motif index contains: 26-25-30 > apps.pilot.ligand_motifs: Motif index contains: 26-27-28 > apps.pilot.ligand_motifs: Motif index contains: 27-28-29 > apps.pilot.ligand_motifs: Motif index contains: 27-28-32 > apps.pilot.ligand_motifs: Motif index contains: 28-29-30 > apps.pilot.ligand_motifs: Motif index contains: 29-28-32 > apps.pilot.ligand_motifs: Motif index contains: 29-30-31 > LigandDiscoverySearch_out: Ligand placement created 11 total motifs > LigandDiscoverySearch_out: Ligand placement created motifs against significant residues: 447,450,419,134,86,423,85, > LigandDiscoverySearch_out: Ligand placement created 7 motifs for significant residues > LigandDiscoverySearch_out: Making pdb file for: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_delta_-24.612108_motifs_11_sigmotifs_7.pdb 360,362d1703 < LigandDiscoverySearch_out: Trio is C16 C15 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 368,370d1708 < LigandDiscoverySearch_out: Trio is C16 C15 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 376,378d1713 < LigandDiscoverySearch_out: Trio is C16 C17 C18 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 384,386d1718 < LigandDiscoverySearch_out: Trio is C17 C16 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 392,394d1723 < LigandDiscoverySearch_out: Trio is C17 C18 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 400,402d1728 < LigandDiscoverySearch_out: Trio is C17 C18 C22 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 408,410d1733 < LigandDiscoverySearch_out: Trio is C18 C17 C16 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 416,418d1738 < LigandDiscoverySearch_out: Trio is C18 C19 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 424,426d1743 < LigandDiscoverySearch_out: Trio is C19 C14 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 432,434c1749,1750 < LigandDiscoverySearch_out: Trio is C19 C14 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 --- > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb 436c1752 < LigandDiscoverySearch_out: # clashing cases for this trio = 1 --- > LigandDiscoverySearch_out: # clashing cases for this trio = 0 438c1754 < LigandDiscoverySearch_out: Total cases for trio: 1 --- > LigandDiscoverySearch_out: Total cases for trio: 0 440,442d1755 < LigandDiscoverySearch_out: Trio is C19 C18 C17 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 448,450d1760 < LigandDiscoverySearch_out: Trio is C19 C18 C22 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 456,458d1765 < LigandDiscoverySearch_out: Trio is C22 C18 C17 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 464,466d1770 < LigandDiscoverySearch_out: Trio is C22 C18 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 472,474d1775 < LigandDiscoverySearch_out: Trio is O2 C13 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 480,483c1781,1787 < LigandDiscoverySearch_out: Trio is O2 C13 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: Pre-move delta score = -19.2048, fa_atr = -18.8845, fa_rep = 8.53383, coordinate_constraint = 0 --- > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb > LigandDiscoverySearch_out: Pre-move delta score = -23.0626, fa_atr = -18.0683, fa_rep = 8.77181, fa_atr_rep before = 5581.19 > protocols.ligand_docking.ligand_options.Protocol: Initializing options: > protocols.ligand_docking.ligand_options.Protocol: allow_minimization_: 1 > protocols.ligand_docking.ligand_options.Protocol: allow_repacking_: 1 > protocols.ligand_docking.ligand_options.Protocol: all_residues_: 0 491,493c1795,3222 < protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -815.681 -815.681 < LigandDiscoverySearch_out: Post-dock delta score = -21.6577, fa_atr = -18.8511, fa_rep = 5.34681, coordinate_constraint = 0.245685 < LigandDiscoverySearch_out: Making pdb file for: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_rep_5.346809_atr_-18.851113_delta_-21.657672_constr_0.245685.pdb --- > protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -1199.58 -1199.58 > 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 C9 > apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 1, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 3, type is COO > 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: 3 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 17, type is CH1 > 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 j: 22 Name: C8 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 1, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 21, type is Nhis > apps.pilot.ligand_motifs: atom_i: 1 > apps.pilot.ligand_motifs: atom_i to atom_j: 22 > apps.pilot.ligand_motifs: atom_j to atom_k: 21 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 2 > apps.pilot.ligand_motifs: atom name is N3 > apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 2, type is Npro > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 22, 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: 22 > apps.pilot.ligand_motifs: ATOM j: 3 Name: C13 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 2, type is Npro > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 4, type is aroC > apps.pilot.ligand_motifs: atom_i: 2 > apps.pilot.ligand_motifs: atom_i to atom_j: 3 > apps.pilot.ligand_motifs: atom_j to atom_k: 4 > apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 16, type is ONH2 > apps.pilot.ligand_motifs: atom_i: 2 > 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: 17 Name: C10 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 2, type is Npro > apps.pilot.ligand_motifs: ATOM k: 18 Name: C23 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 18, type is CH3 > 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 k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 19, 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: 19 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 3 > apps.pilot.ligand_motifs: atom name is C13 > apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 1, type is CH2 > apps.pilot.ligand_motifs: atom_i: 3 > 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: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 3, type is COO > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 17, type is CH1 > apps.pilot.ligand_motifs: atom_i: 3 > 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 j: 4 Name: C14 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 3, type is COO > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: atom_i: 3 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 5 > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 14, type is aroC > apps.pilot.ligand_motifs: atom_i: 3 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 14 > apps.pilot.ligand_motifs: ATOM j: 16 Name: O2 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 16, type is ONH2; 3, type is COO > apps.pilot.ligand_motifs: in atom iterate block, atom num is 4 > apps.pilot.ligand_motifs: atom name is C14 > apps.pilot.ligand_motifs: ATOM j: 3 Name: C13 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 2, type is Npro > apps.pilot.ligand_motifs: atom_i: 4 > apps.pilot.ligand_motifs: atom_i to atom_j: 3 > apps.pilot.ligand_motifs: atom_j to atom_k: 2 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 4, type is aroC > apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 16, type is ONH2 > apps.pilot.ligand_motifs: atom_i: 4 > 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: C15 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 4, type is aroC > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 6, type is Npro > 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: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 11, type is aroC > 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: 11 > apps.pilot.ligand_motifs: ATOM j: 14 Name: C19 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 4, type is aroC > apps.pilot.ligand_motifs: ATOM k: 13 Name: C18 > apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 13, type is aroC > apps.pilot.ligand_motifs: atom_i: 4 > apps.pilot.ligand_motifs: atom_i to atom_j: 14 > 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 C15 > apps.pilot.ligand_motifs: ATOM j: 4 Name: C14 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 3, 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: 3 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 14, type is aroC > 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: 14 > apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 5, type is aroC > apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 7, type is Nhis > 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: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 10, type is Nhis > 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: 10 > apps.pilot.ligand_motifs: ATOM j: 11 Name: C16 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 12, type is aroC > apps.pilot.ligand_motifs: atom_i: 5 > 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 6 > apps.pilot.ligand_motifs: atom name is N4 > apps.pilot.ligand_motifs: ATOM j: 5 Name: C15 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 4, type is aroC > 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: N4 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 6, type is Npro > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 11, type is aroC > 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: 11 > apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 6, type is Npro > apps.pilot.ligand_motifs: ATOM k: 8 Name: C20 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 8, type is aroC > 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: ATOM j: 10 Name: N6 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 6, type is Npro > apps.pilot.ligand_motifs: ATOM k: 9 Name: C21 > apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 9, type is aroC > apps.pilot.ligand_motifs: atom_i: 6 > apps.pilot.ligand_motifs: atom_i to atom_j: 10 > apps.pilot.ligand_motifs: atom_j to atom_k: 9 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 7 > apps.pilot.ligand_motifs: atom name is N5 > apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 5, type is aroC > 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: N5 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 7, type is Nhis > apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 10, type is Nhis > 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: 10 > apps.pilot.ligand_motifs: ATOM j: 8 Name: C20 > apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 7, type is Nhis > apps.pilot.ligand_motifs: ATOM k: 9 Name: C21 > apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 9, type is aroC > 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 C20 > apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 6, type is Npro > 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: C20 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 8, type is aroC > apps.pilot.ligand_motifs: ATOM j: 9 Name: C21 > apps.pilot.ligand_motifs: ATOM k: 8 Name: C20 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 8, type is aroC > apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 10, type is Nhis > 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 C21 > apps.pilot.ligand_motifs: ATOM j: 8 Name: C20 > apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 7, type is Nhis > 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: C21 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 9, type is aroC > apps.pilot.ligand_motifs: ATOM j: 10 Name: N6 > apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 6, type is Npro > 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: 6 > apps.pilot.ligand_motifs: ATOM k: 9 Name: C21 > apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 9, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 10 > apps.pilot.ligand_motifs: atom name is N6 > apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 5, type is aroC > apps.pilot.ligand_motifs: atom_i: 10 > 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: N5 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 7, type is Nhis > apps.pilot.ligand_motifs: atom_i: 10 > apps.pilot.ligand_motifs: atom_i to atom_j: 6 > apps.pilot.ligand_motifs: atom_j to atom_k: 7 > apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 10, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 9 Name: C21 > apps.pilot.ligand_motifs: ATOM k: 8 Name: C20 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 8, type is aroC > 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: N6 > apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 10, type is Nhis > apps.pilot.ligand_motifs: in atom iterate block, atom num is 11 > apps.pilot.ligand_motifs: atom name is C16 > apps.pilot.ligand_motifs: ATOM j: 5 Name: C15 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 4, type is aroC > apps.pilot.ligand_motifs: atom_i: 11 > 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: N4 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 6, type is Npro > apps.pilot.ligand_motifs: atom_i: 11 > apps.pilot.ligand_motifs: atom_i to atom_j: 5 > apps.pilot.ligand_motifs: atom_j to atom_k: 6 > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 11, type is aroC > apps.pilot.ligand_motifs: ATOM j: 12 Name: C17 > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > 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: C18 > apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 13, type is aroC > 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 C17 > apps.pilot.ligand_motifs: ATOM j: 11 Name: C16 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 5, type is aroC > 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: 5 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > 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: C18 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 12, type is aroC > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 14, type is aroC > 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: ATOM k: 15 Name: C22 > apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 15, type is CH3 > 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: 15 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 13 > apps.pilot.ligand_motifs: atom name is C18 > apps.pilot.ligand_motifs: ATOM j: 12 Name: C17 > apps.pilot.ligand_motifs: ATOM k: 11 Name: C16 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 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: C18 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 12, type is aroC; 13, type is aroC > apps.pilot.ligand_motifs: ATOM j: 14 Name: C19 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 4, type is aroC > 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: 4 > apps.pilot.ligand_motifs: ATOM k: 13 Name: C18 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 13, type is aroC > apps.pilot.ligand_motifs: ATOM j: 15 Name: C22 > apps.pilot.ligand_motifs: ATOM k: 13 Name: C18 > apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 15, type is CH3; 13, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 14 > apps.pilot.ligand_motifs: atom name is C19 > apps.pilot.ligand_motifs: ATOM j: 4 Name: C14 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 3, type is COO > apps.pilot.ligand_motifs: atom_i: 14 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 3 > apps.pilot.ligand_motifs: ATOM k: 5 Name: C15 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 5, type is aroC > apps.pilot.ligand_motifs: atom_i: 14 > apps.pilot.ligand_motifs: atom_i to atom_j: 4 > apps.pilot.ligand_motifs: atom_j to atom_k: 5 > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 14, type is aroC > apps.pilot.ligand_motifs: ATOM j: 13 Name: C18 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 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: C19 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 14, type is aroC > apps.pilot.ligand_motifs: ATOM k: 15 Name: C22 > apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 15, type is CH3 > 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: 15 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 15 > apps.pilot.ligand_motifs: atom name is C22 > apps.pilot.ligand_motifs: ATOM j: 13 Name: C18 > apps.pilot.ligand_motifs: ATOM k: 12 Name: C17 > apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 12, 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: 12 > apps.pilot.ligand_motifs: ATOM k: 14 Name: C19 > apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 14, 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: 14 > apps.pilot.ligand_motifs: ATOM k: 15 Name: C22 > apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 15, type is CH3 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 16 > apps.pilot.ligand_motifs: atom name is O2 > apps.pilot.ligand_motifs: ATOM j: 3 Name: C13 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 2, type is Npro > 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: 2 > apps.pilot.ligand_motifs: ATOM k: 4 Name: C14 > apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 4, 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: 4 > apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 > apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 16, type is ONH2 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 17 > apps.pilot.ligand_motifs: atom name is C10 > apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 1, 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: 1 > apps.pilot.ligand_motifs: ATOM k: 3 Name: C13 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 3, type is COO > 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: 3 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 17, type is CH1 > apps.pilot.ligand_motifs: ATOM j: 18 Name: C23 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 18, type is CH3; 17, type is CH1 > apps.pilot.ligand_motifs: ATOM j: 19 Name: C11 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 17, type is CH1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 20, type is CH2 > apps.pilot.ligand_motifs: atom_i: 17 > 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 18 > apps.pilot.ligand_motifs: atom name is C23 > apps.pilot.ligand_motifs: ATOM j: 17 Name: C10 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 2, type is Npro > 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: C23 > apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 18, type is CH3 > apps.pilot.ligand_motifs: ATOM k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 19, 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: 19 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 19 > apps.pilot.ligand_motifs: atom name is C11 > apps.pilot.ligand_motifs: ATOM j: 17 Name: C10 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 2, type is Npro > apps.pilot.ligand_motifs: atom_i: 19 > 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: C23 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 18, type is CH3 > apps.pilot.ligand_motifs: atom_i: 19 > 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 k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 19, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 20 Name: C12 > apps.pilot.ligand_motifs: ATOM k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 19, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 21, type is Nhis > 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: in atom iterate block, atom num is 20 > apps.pilot.ligand_motifs: atom name is C12 > apps.pilot.ligand_motifs: ATOM j: 19 Name: C11 > apps.pilot.ligand_motifs: ATOM k: 17 Name: C10 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 17, type is CH1 > 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: 17 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 20, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 20, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 22, type is CH2 > 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: 22 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 23, type is aroC > 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: 23 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 21 > apps.pilot.ligand_motifs: atom name is N1 > apps.pilot.ligand_motifs: ATOM j: 20 Name: C12 > apps.pilot.ligand_motifs: ATOM k: 19 Name: C11 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 19, type is CH2 > 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: N1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 21, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 22 Name: C8 > apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 1, type is CH2 > apps.pilot.ligand_motifs: atom_i: 21 > apps.pilot.ligand_motifs: atom_i to atom_j: 22 > apps.pilot.ligand_motifs: atom_j to atom_k: 1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 21, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 21, type is Nhis > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: atom_i: 21 > 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: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: atom_i: 21 > apps.pilot.ligand_motifs: atom_i to atom_j: 23 > apps.pilot.ligand_motifs: atom_j to atom_k: 31 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 22 > apps.pilot.ligand_motifs: atom name is C8 > apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 > apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 2, type is Npro > apps.pilot.ligand_motifs: atom_i: 22 > 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: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 22, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 20, type is CH2 > apps.pilot.ligand_motifs: atom_i: 22 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 20 > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 22, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: atom_i: 22 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 23 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 23 > apps.pilot.ligand_motifs: atom name is C1 > apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 > apps.pilot.ligand_motifs: ATOM k: 20 Name: C12 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 20, type is CH2 > apps.pilot.ligand_motifs: atom_i: 23 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 20 > apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 22, type is CH2 > apps.pilot.ligand_motifs: atom_i: 23 > apps.pilot.ligand_motifs: atom_i to atom_j: 21 > apps.pilot.ligand_motifs: atom_j to atom_k: 22 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 23, type is aroC > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 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: 31 Name: N2 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 30, type is aroC > apps.pilot.ligand_motifs: atom_i: 23 > apps.pilot.ligand_motifs: atom_i to atom_j: 31 > apps.pilot.ligand_motifs: atom_j to atom_k: 30 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 24 > apps.pilot.ligand_motifs: atom name is O1 > apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 21, type is Nhis > 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: 21 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 31, type is Nhis > 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: 31 > apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 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: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 30, 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: 30 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 25 > apps.pilot.ligand_motifs: atom name is C7 > apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 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: C7 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 25, type is aroC > apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > 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: C5 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 27, type is CH2 > 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: ATOM j: 30 Name: C2 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 25, type is aroC > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: atom_i: 25 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 29 > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: atom_i: 25 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 31 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 26 > apps.pilot.ligand_motifs: atom name is C6 > apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 24, type is Oaro > 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: C6 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 26, type is aroC > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 30, 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: 30 > apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 > apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 26, type is aroC > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 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: in atom iterate block, atom num is 27 > apps.pilot.ligand_motifs: atom name is C5 > apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 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: C5 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 26, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 > apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 29, 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: 29 > apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 > apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 32, type is Cl > 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: 32 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 28 > apps.pilot.ligand_motifs: atom name is C4 > apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 > apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 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: C4 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 28, type is aroC > apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 28, type is aroC > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 30, type is aroC > apps.pilot.ligand_motifs: atom_i: 28 > apps.pilot.ligand_motifs: atom_i to atom_j: 29 > apps.pilot.ligand_motifs: atom_j to atom_k: 30 > apps.pilot.ligand_motifs: ATOM j: 32 Name: CL1 > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 32, type is Cl; 28, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 29 > apps.pilot.ligand_motifs: atom name is C3 > apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 > apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: atom_i: 29 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 27 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 32, type is Cl > apps.pilot.ligand_motifs: atom_i: 29 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 32 > apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 25, type is aroC > 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: 25 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 31, 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: 31 > apps.pilot.ligand_motifs: in atom iterate block, atom num is 30 > apps.pilot.ligand_motifs: atom name is C2 > apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: atom_i: 30 > 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: C6 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 26, type is aroC > apps.pilot.ligand_motifs: atom_i: 30 > apps.pilot.ligand_motifs: atom_i to atom_j: 25 > apps.pilot.ligand_motifs: atom_j to atom_k: 26 > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 30, type is aroC > apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 > apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 28, type is aroC > 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: 28 > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 30, type is aroC > apps.pilot.ligand_motifs: ATOM j: 31 Name: N2 > apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 23, type is aroC > apps.pilot.ligand_motifs: atom_i: 30 > apps.pilot.ligand_motifs: atom_i to atom_j: 31 > apps.pilot.ligand_motifs: atom_j to atom_k: 23 > apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 > apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 30, type is aroC > apps.pilot.ligand_motifs: in atom iterate block, atom num is 31 > apps.pilot.ligand_motifs: atom name is N2 > apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 > apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 21, type is Nhis > apps.pilot.ligand_motifs: atom_i: 31 > apps.pilot.ligand_motifs: atom_i to atom_j: 23 > apps.pilot.ligand_motifs: atom_j to atom_k: 21 > apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 24, type is Oaro > apps.pilot.ligand_motifs: atom_i: 31 > 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: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 > apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 25, type is aroC > apps.pilot.ligand_motifs: atom_i: 31 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 25 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: atom_i: 31 > apps.pilot.ligand_motifs: atom_i to atom_j: 30 > apps.pilot.ligand_motifs: atom_j to atom_k: 29 > apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 > apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 31, type is Nhis > apps.pilot.ligand_motifs: in atom iterate block, atom num is 32 > apps.pilot.ligand_motifs: atom name is CL1 > apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 > apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 > apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 27, type is CH2 > apps.pilot.ligand_motifs: atom_i: 32 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 27 > apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 > apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 29, type is aroC > apps.pilot.ligand_motifs: atom_i: 32 > apps.pilot.ligand_motifs: atom_i to atom_j: 28 > apps.pilot.ligand_motifs: atom_j to atom_k: 29 > apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 > apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 32, type is Cl > 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: -1.99531, hbond score: 0, for a total score of: -1.99531 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is THR > protocols.motifs.Motif: atom1 name is CH2 > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is Cl > apps.pilot.ligand_motifs: 49: 27-28-32Writing THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 82 passed energy cut with pack score: -2.06568, hbond score: 0, for a total score of: -2.06568 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is PRO > protocols.motifs.Motif: atom1 name is Oaro > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 42: 24-25-30Writing PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 85 passed energy cut with pack score: -5.17614, hbond score: 0, for a total score of: -5.17614 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is GLN > protocols.motifs.Motif: atom1 name is Oaro > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 42: 24-25-30Writing GLN85A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 86 passed energy cut with pack score: -1.18238, hbond score: 0, for a total score of: -1.18238 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is THR > protocols.motifs.Motif: atom1 name is CH2 > protocols.motifs.Motif: atom2 name is Nhis > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 37: 22-21-23Writing THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 134 passed energy cut with pack score: -2.09506, hbond score: 0, for a total score of: -2.09506 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is GLN > protocols.motifs.Motif: atom1 name is CH2 > protocols.motifs.Motif: atom2 name is CH2 > protocols.motifs.Motif: atom3 name is Nhis > apps.pilot.ligand_motifs: 32: 19-20-21Writing GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 169 passed energy cut with pack score: -2.04138, hbond score: 0, for a total score of: -2.04138 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is PHE > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is Nhis > apps.pilot.ligand_motifs: 25: 8-9-10Writing PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 419 passed energy cut with pack score: -3.35941, hbond score: 0, for a total score of: -3.35941 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is ILE > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is Nhis > apps.pilot.ligand_motifs: 25: 8-9-10Writing ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 423 passed energy cut with pack score: -2.54004, hbond score: -0.738491, for a total score of: -3.27853 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is ASN > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is COO > protocols.motifs.Motif: atom3 name is ONH2 > apps.pilot.ligand_motifs: 12: 4-3-16Writing ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 447 passed energy cut with pack score: -2.68983, hbond score: 0, for a total score of: -2.68983 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is HIS > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is CH3 > apps.pilot.ligand_motifs: 29: 14-13-15Writing HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 450 passed energy cut with pack score: -1.42878, hbond score: 0, for a total score of: -1.42878 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is VAL > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is aroC > apps.pilot.ligand_motifs: 26: 11-12-13Writing VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Residue 451 passed energy cut with pack score: -1.3488, hbond score: 0, for a total score of: -1.3488 > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms > apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 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.Motif: Res1 name is TYR > protocols.motifs.Motif: atom1 name is aroC > protocols.motifs.Motif: atom2 name is aroC > protocols.motifs.Motif: atom3 name is CH3 > apps.pilot.ligand_motifs: 29: 14-13-15Writing TYR451A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb > apps.pilot.ligand_motifs: Motif index contains: 1-2-3 > apps.pilot.ligand_motifs: Motif index contains: 1-2-17 > apps.pilot.ligand_motifs: Motif index contains: 1-22-21 > apps.pilot.ligand_motifs: Motif index contains: 2-1-22 > apps.pilot.ligand_motifs: Motif index contains: 2-3-4 > apps.pilot.ligand_motifs: Motif index contains: 2-3-16 > apps.pilot.ligand_motifs: Motif index contains: 2-17-18 > apps.pilot.ligand_motifs: Motif index contains: 2-17-19 > apps.pilot.ligand_motifs: Motif index contains: 3-2-17 > apps.pilot.ligand_motifs: Motif index contains: 3-4-5 > apps.pilot.ligand_motifs: Motif index contains: 3-4-14 > apps.pilot.ligand_motifs: Motif index contains: 4-3-16 > apps.pilot.ligand_motifs: Motif index contains: 4-5-6 > apps.pilot.ligand_motifs: Motif index contains: 4-5-11 > apps.pilot.ligand_motifs: Motif index contains: 4-14-13 > apps.pilot.ligand_motifs: Motif index contains: 5-4-14 > apps.pilot.ligand_motifs: Motif index contains: 5-6-7 > apps.pilot.ligand_motifs: Motif index contains: 5-6-10 > apps.pilot.ligand_motifs: Motif index contains: 5-11-12 > apps.pilot.ligand_motifs: Motif index contains: 6-5-11 > apps.pilot.ligand_motifs: Motif index contains: 6-7-8 > apps.pilot.ligand_motifs: Motif index contains: 6-10-9 > apps.pilot.ligand_motifs: Motif index contains: 7-6-10 > 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: 11-12-13 > apps.pilot.ligand_motifs: Motif index contains: 12-13-14 > apps.pilot.ligand_motifs: Motif index contains: 12-13-15 > apps.pilot.ligand_motifs: Motif index contains: 14-13-15 > apps.pilot.ligand_motifs: Motif index contains: 17-19-20 > apps.pilot.ligand_motifs: Motif index contains: 18-17-19 > apps.pilot.ligand_motifs: Motif index contains: 19-20-21 > apps.pilot.ligand_motifs: Motif index contains: 20-21-22 > apps.pilot.ligand_motifs: Motif index contains: 20-21-23 > apps.pilot.ligand_motifs: Motif index contains: 21-23-24 > apps.pilot.ligand_motifs: Motif index contains: 21-23-31 > apps.pilot.ligand_motifs: Motif index contains: 22-21-23 > apps.pilot.ligand_motifs: Motif index contains: 23-24-25 > apps.pilot.ligand_motifs: Motif index contains: 23-31-30 > apps.pilot.ligand_motifs: Motif index contains: 24-23-31 > apps.pilot.ligand_motifs: Motif index contains: 24-25-26 > apps.pilot.ligand_motifs: Motif index contains: 24-25-30 > apps.pilot.ligand_motifs: Motif index contains: 25-26-27 > apps.pilot.ligand_motifs: Motif index contains: 25-30-29 > apps.pilot.ligand_motifs: Motif index contains: 25-30-31 > apps.pilot.ligand_motifs: Motif index contains: 26-25-30 > apps.pilot.ligand_motifs: Motif index contains: 26-27-28 > apps.pilot.ligand_motifs: Motif index contains: 27-28-29 > apps.pilot.ligand_motifs: Motif index contains: 27-28-32 > apps.pilot.ligand_motifs: Motif index contains: 28-29-30 > apps.pilot.ligand_motifs: Motif index contains: 29-28-32 > apps.pilot.ligand_motifs: Motif index contains: 29-30-31 > LigandDiscoverySearch_out: Ligand placement created 11 total motifs > LigandDiscoverySearch_out: Ligand placement created motifs against significant residues: 447,450,419,134,86,423,85, > LigandDiscoverySearch_out: Ligand placement created 7 motifs for significant residues > LigandDiscoverySearch_out: Making pdb file for: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_delta_-25.058549_motifs_11_sigmotifs_7.pdb 499,501d3227 < LigandDiscoverySearch_out: Trio is C10 N3 C9 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 507,509d3232 < LigandDiscoverySearch_out: Trio is C10 N3 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 515,517d3237 < LigandDiscoverySearch_out: Trio is C10 C11 C12 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 523,525d3242 < LigandDiscoverySearch_out: Trio is C23 C10 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 531,533d3247 < LigandDiscoverySearch_out: Trio is C23 C10 C11 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 539,541d3252 < LigandDiscoverySearch_out: Trio is C11 C10 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 547,549d3257 < LigandDiscoverySearch_out: Trio is C11 C10 C23 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 555,557d3262 < LigandDiscoverySearch_out: Trio is C11 C12 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 563,565d3267 < LigandDiscoverySearch_out: Trio is C12 C11 C10 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 571,573d3272 < LigandDiscoverySearch_out: Trio is C12 N1 C8 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 579,581d3277 < LigandDiscoverySearch_out: Trio is C12 N1 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 587,589d3282 < LigandDiscoverySearch_out: Trio is N1 C12 C11 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 595,597d3287 < LigandDiscoverySearch_out: Trio is N1 C8 C9 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 603,605d3292 < LigandDiscoverySearch_out: Trio is N1 C1 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 611,613d3297 < LigandDiscoverySearch_out: Trio is N1 C1 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 619,621d3302 < LigandDiscoverySearch_out: Trio is C8 C9 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 627,629d3307 < LigandDiscoverySearch_out: Trio is C8 N1 C12 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 635,637d3312 < LigandDiscoverySearch_out: Trio is C8 N1 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 643,645d3317 < LigandDiscoverySearch_out: Trio is C1 N1 C12 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 651,653d3322 < LigandDiscoverySearch_out: Trio is C1 N1 C8 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 659,661d3327 < LigandDiscoverySearch_out: Trio is C1 O1 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 667,669d3332 < LigandDiscoverySearch_out: Trio is C1 N2 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 675,677d3337 < LigandDiscoverySearch_out: Trio is O1 C1 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 683,685d3342 < LigandDiscoverySearch_out: Trio is O1 C1 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 691,693d3347 < LigandDiscoverySearch_out: Trio is O1 C7 C6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 699,701d3352 < LigandDiscoverySearch_out: Trio is O1 C7 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 707,709d3357 < LigandDiscoverySearch_out: Trio is C7 O1 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 715,717d3362 < LigandDiscoverySearch_out: Trio is C7 C6 C5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 723,725d3367 < LigandDiscoverySearch_out: Trio is C7 C2 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 731,733d3372 < LigandDiscoverySearch_out: Trio is C7 C2 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 739,741d3377 < LigandDiscoverySearch_out: Trio is C6 C7 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 747,749d3382 < LigandDiscoverySearch_out: Trio is C6 C7 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 755,757d3387 < LigandDiscoverySearch_out: Trio is C6 C5 C4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 763,765d3392 < LigandDiscoverySearch_out: Trio is C5 C6 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 771,773d3397 < LigandDiscoverySearch_out: Trio is C5 C4 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 779,781d3402 < LigandDiscoverySearch_out: Trio is C5 C4 CL1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 787,789d3407 < LigandDiscoverySearch_out: Trio is C4 C5 C6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 795,797d3412 < LigandDiscoverySearch_out: Trio is C4 C3 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 803,805d3417 < LigandDiscoverySearch_out: Trio is C3 C4 C5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 811,813d3422 < LigandDiscoverySearch_out: Trio is C3 C4 CL1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 819,821d3427 < LigandDiscoverySearch_out: Trio is C3 C2 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 827,829d3432 < LigandDiscoverySearch_out: Trio is C3 C2 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 835,837d3437 < LigandDiscoverySearch_out: Trio is C2 C7 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 843,845d3442 < LigandDiscoverySearch_out: Trio is C2 C7 C6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 851,853c3448,3449 < LigandDiscoverySearch_out: Trio is C2 C3 C4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 --- > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb > LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb 859,861d3454 < LigandDiscoverySearch_out: Trio is C2 N2 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 867,869d3459 < LigandDiscoverySearch_out: Trio is N2 C1 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 875,877d3464 < LigandDiscoverySearch_out: Trio is N2 C1 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 883,885d3469 < LigandDiscoverySearch_out: Trio is N2 C2 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 891,893d3474 < LigandDiscoverySearch_out: Trio is N2 C2 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 899,901d3479 < LigandDiscoverySearch_out: Trio is CL1 C4 C5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 907,909d3484 < LigandDiscoverySearch_out: Trio is CL1 C4 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 916c3491 < LigandDiscoverySearch_out: Total clashing attempts for ligand is 4 --- > LigandDiscoverySearch_out: Total clashing attempts for ligand is 2 Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: TYR451A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: TYR451A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb Only in /home/benchmark/working_dir/commits:20421/ligand_motif_discovery: VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb