SubTest integration.ligand_motif

Branch: rosetta:commits 「revision: №20716」
Test: mac.clang.python39.integration
SubTest: ligand_motif_discovery
SubTest files: 「file-system-view」
Daemon: takeshi
State: ligand_motif_discovery

Brief Diff: Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: 4s0v_motifs.motifs Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: 4s0v.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio101_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio102_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio17_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio19_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/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_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio29_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/main:62149/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:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio37_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio39_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio40_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio41_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio43_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio44_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio47_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/main:62149/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:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio67_suv_motif_3ozd_4CT.pdb ASN195 4CT Packing score: -1.772252 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio81_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio84_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio90_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio93_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio96_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio99_suv_motif_3ozd_4CT.pdb ASN195 4CT Packing score: -1.772252 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: 6h4q_motifs.motifs Files /home/benchmark/working_dir/main:62149/ligand_motif_discovery/flags and /home/benchmark/working_dir/commits:20716/ligand_motif_discovery/flags differ Files /home/benchmark/working_dir/main:62149/ligand_motif_discovery/log and /home/benchmark/working_dir/commits:20716/ligand_motif_discovery/log differ Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: minipose.pdb Full Diff: Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: 4s0v_motifs.motifs Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: 4s0v.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio101_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio102_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio17_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio19_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/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_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio29_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/main:62149/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:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio37_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio39_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio40_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio41_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio43_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio44_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio47_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/main:62149/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:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio67_suv_motif_3ozd_4CT.pdb ASN195 4CT Packing score: -1.772252 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio81_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio84_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio90_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio93_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio96_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/commits:20716/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio99_suv_motif_3ozd_4CT.pdb ASN195 4CT Packing score: -1.772252 Hbond score: 0.000000_WholeRatio_0.000000_SubRatio_0.000000.pdb Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: 6h4q_motifs.motifs diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/ligand_motif_discovery/flags /home/benchmark/working_dir/commits:20716/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 7a19,53 > > #optional flags for demonstrative purposes of extra features of app: > > #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_dimensions_sf 7,7,7 > #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) > #Including in this test, since it can help show off the feature and troubleshoot if this test breaks > -output_space_fill_matrix_pdbs true > > #placement motifs collection > -collect_motifs_from_placed_ligand true > > #motifs against residues of interest > -significant_residues_for_motifs 447,450,419,134,86,423,451,85,62 > -minimum_motifs_formed_cutoff 6 > -minimum_significant_motifs_formed_cutoff 1 > > #mandatory at least 1 real motif > -minimum_ratio_of_real_motifs_from_ligand 0.01 > > #must form a motif with ASN423 > -mandatory_residues_for_motifs 423 > > #check real motifs > -check_if_ligand_motifs_match_real true > -duplicate_dist_cutoff 1.2 > -duplicate_angle_cutoff 0.45 > > #do not output generated ligand motifs as pdbs > -output_motifs_as_pdb false diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/ligand_motif_discovery/log /home/benchmark/working_dir/commits:20716/ligand_motif_discovery/log 19,21d18 < LigandDiscoverySearch_get_motif_sublibrary_by_aa: Created motif sub-library for residue ASN with 24 motifs in it. < LDS_app: Running discovery for 4s0v_receptor_only < LigandDiscoverySearch_get_motif_sublibrary_by_aa: Created motif sub-library for residue ASN with 24 motifs in it. 41,481c38 < 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 < LigandDiscoverySearch_create_protein_matrix: Creating protein clash coordinate matrix. Dimensions of matrix are 88,53,113 < LigandDiscoverySearch_out: Using user-inputted fa_rep cutoff of: 500 < LigandDiscoverySearch_out: Using user-inputted fa_atr cutoff of: 500 < LigandDiscoverySearch_out: Starting to iterate through all ligands < LigandDiscoverySearch_out: On ligand suv < 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: On trio # 1 < LigandDiscoverySearch_out: Trio is C9 N3 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 2 < LigandDiscoverySearch_out: Trio is C9 N3 C10 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 3 < LigandDiscoverySearch_out: Trio is C9 C8 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 4 < LigandDiscoverySearch_out: Trio is N3 C9 C8 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 5 < LigandDiscoverySearch_out: Trio is N3 C13 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 6 < LigandDiscoverySearch_out: Trio is N3 C13 O2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 7 < LigandDiscoverySearch_out: Trio is N3 C10 C23 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 8 < LigandDiscoverySearch_out: Trio is N3 C10 C11 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 9 < LigandDiscoverySearch_out: Trio is C13 N3 C9 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 10 < LigandDiscoverySearch_out: Trio is C13 N3 C10 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 11 < LigandDiscoverySearch_out: Trio is C13 C14 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 12 < LigandDiscoverySearch_out: Trio is C13 C14 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 13 < LigandDiscoverySearch_out: Trio is C14 C13 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 14 < LigandDiscoverySearch_out: Trio is C14 C13 O2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 15 < LigandDiscoverySearch_out: Trio is C14 C15 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 16 < 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_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 1 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 1 < LigandDiscoverySearch_out: On trio # 17 < LigandDiscoverySearch_out: Trio is C14 C19 C18 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 18 < LigandDiscoverySearch_out: Trio is C15 C14 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 19 < LigandDiscoverySearch_out: Trio is C15 C14 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 20 < LigandDiscoverySearch_out: Trio is C15 N4 N5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 21 < LigandDiscoverySearch_out: Trio is C15 N4 N6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 22 < LigandDiscoverySearch_out: Trio is C15 C16 C17 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 1 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 1 < LigandDiscoverySearch_out: On trio # 23 < LigandDiscoverySearch_out: Trio is N4 C15 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 24 < LigandDiscoverySearch_out: Trio is N4 C15 C16 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 25 < LigandDiscoverySearch_out: Trio is N4 N5 C20 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 26 < LigandDiscoverySearch_out: Trio is N4 N6 C21 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 27 < LigandDiscoverySearch_out: Trio is N5 N4 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 28 < LigandDiscoverySearch_out: Trio is N5 N4 N6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 29 < LigandDiscoverySearch_out: Trio is N5 C20 C21 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 30 < LigandDiscoverySearch_out: Trio is C20 N5 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 31 < LigandDiscoverySearch_out: Trio is C20 C21 N6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 32 < LigandDiscoverySearch_out: Trio is C21 C20 N5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 33 < LigandDiscoverySearch_out: Trio is C21 N6 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 34 < LigandDiscoverySearch_out: Trio is N6 N4 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 35 < LigandDiscoverySearch_out: Trio is N6 N4 N5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 36 < 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 < 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 < core.chemical.GlobalResidueTypeSet: [ WARNING ] Could not find: 'suv' in pdb components files! Skipping residue... < core.pack.task: Packer task: initialize from command line() < core.pack.task: Packer task: initialize from command line() < core.pack.task: Packer task: initialize from command line() < 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 < LigandDiscoverySearch_out: # passing cases for this trio = 1 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 1 < LigandDiscoverySearch_out: On trio # 37 < LigandDiscoverySearch_out: Trio is C16 C15 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 38 < LigandDiscoverySearch_out: Trio is C16 C15 N4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 39 < LigandDiscoverySearch_out: Trio is C16 C17 C18 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 40 < LigandDiscoverySearch_out: Trio is C17 C16 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 41 < LigandDiscoverySearch_out: Trio is C17 C18 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 42 < LigandDiscoverySearch_out: Trio is C17 C18 C22 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 43 < LigandDiscoverySearch_out: Trio is C18 C17 C16 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 44 < LigandDiscoverySearch_out: Trio is C18 C19 C14 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 45 < LigandDiscoverySearch_out: Trio is C19 C14 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 46 < LigandDiscoverySearch_out: Trio is C19 C14 C15 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 1 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 1 < LigandDiscoverySearch_out: On trio # 47 < LigandDiscoverySearch_out: Trio is C19 C18 C17 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 48 < LigandDiscoverySearch_out: Trio is C19 C18 C22 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 49 < LigandDiscoverySearch_out: Trio is C22 C18 C17 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 50 < LigandDiscoverySearch_out: Trio is C22 C18 C19 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 51 < LigandDiscoverySearch_out: Trio is O2 C13 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 52 < 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 --- > LDS_app: Running discovery for 4s0v_receptor_only 486,915c43,609 < core.pack.task: Packer task: initialize from command line() < core.pack.task: Packer task: initialize from command line() < core.pack.task: Packer task: initialize from command line() < 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 < LigandDiscoverySearch_out: # passing cases for this trio = 1 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 1 < LigandDiscoverySearch_out: On trio # 53 < LigandDiscoverySearch_out: Trio is C10 N3 C9 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 54 < LigandDiscoverySearch_out: Trio is C10 N3 C13 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 55 < LigandDiscoverySearch_out: Trio is C10 C11 C12 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 56 < LigandDiscoverySearch_out: Trio is C23 C10 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 57 < LigandDiscoverySearch_out: Trio is C23 C10 C11 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 58 < LigandDiscoverySearch_out: Trio is C11 C10 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 59 < LigandDiscoverySearch_out: Trio is C11 C10 C23 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 60 < LigandDiscoverySearch_out: Trio is C11 C12 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 61 < LigandDiscoverySearch_out: Trio is C12 C11 C10 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 62 < LigandDiscoverySearch_out: Trio is C12 N1 C8 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 63 < LigandDiscoverySearch_out: Trio is C12 N1 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 64 < LigandDiscoverySearch_out: Trio is N1 C12 C11 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 65 < LigandDiscoverySearch_out: Trio is N1 C8 C9 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 66 < LigandDiscoverySearch_out: Trio is N1 C1 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 67 < LigandDiscoverySearch_out: Trio is N1 C1 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 68 < LigandDiscoverySearch_out: Trio is C8 C9 N3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 69 < LigandDiscoverySearch_out: Trio is C8 N1 C12 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 70 < LigandDiscoverySearch_out: Trio is C8 N1 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 71 < LigandDiscoverySearch_out: Trio is C1 N1 C12 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 72 < LigandDiscoverySearch_out: Trio is C1 N1 C8 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 73 < LigandDiscoverySearch_out: Trio is C1 O1 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 74 < LigandDiscoverySearch_out: Trio is C1 N2 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 75 < LigandDiscoverySearch_out: Trio is O1 C1 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 76 < LigandDiscoverySearch_out: Trio is O1 C1 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 77 < LigandDiscoverySearch_out: Trio is O1 C7 C6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 78 < LigandDiscoverySearch_out: Trio is O1 C7 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 79 < LigandDiscoverySearch_out: Trio is C7 O1 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 80 < LigandDiscoverySearch_out: Trio is C7 C6 C5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 81 < LigandDiscoverySearch_out: Trio is C7 C2 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 82 < LigandDiscoverySearch_out: Trio is C7 C2 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 83 < LigandDiscoverySearch_out: Trio is C6 C7 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 84 < LigandDiscoverySearch_out: Trio is C6 C7 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 85 < LigandDiscoverySearch_out: Trio is C6 C5 C4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 86 < LigandDiscoverySearch_out: Trio is C5 C6 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 87 < LigandDiscoverySearch_out: Trio is C5 C4 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 88 < LigandDiscoverySearch_out: Trio is C5 C4 CL1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 89 < LigandDiscoverySearch_out: Trio is C4 C5 C6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 90 < LigandDiscoverySearch_out: Trio is C4 C3 C2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 91 < LigandDiscoverySearch_out: Trio is C3 C4 C5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 92 < LigandDiscoverySearch_out: Trio is C3 C4 CL1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 93 < LigandDiscoverySearch_out: Trio is C3 C2 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 94 < LigandDiscoverySearch_out: Trio is C3 C2 N2 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 95 < LigandDiscoverySearch_out: Trio is C2 C7 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 96 < LigandDiscoverySearch_out: Trio is C2 C7 C6 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 97 < LigandDiscoverySearch_out: Trio is C2 C3 C4 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 1 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 1 < LigandDiscoverySearch_out: On trio # 98 < LigandDiscoverySearch_out: Trio is C2 N2 C1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 99 < LigandDiscoverySearch_out: Trio is N2 C1 N1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 100 < LigandDiscoverySearch_out: Trio is N2 C1 O1 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 101 < LigandDiscoverySearch_out: Trio is N2 C2 C7 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 102 < LigandDiscoverySearch_out: Trio is N2 C2 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 1 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 103 < LigandDiscoverySearch_out: Trio is CL1 C4 C5 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: On trio # 104 < LigandDiscoverySearch_out: Trio is CL1 C4 C3 < LigandDiscoverySearch_out: Looking through all motifs < LigandDiscoverySearch_out: #motifs = 24 < LigandDiscoverySearch_out: # passing cases for this trio = 0 < LigandDiscoverySearch_out: # clashing cases for this trio = 0 < LigandDiscoverySearch_out: # post motif filter cases for this trio = 0 < LigandDiscoverySearch_out: Total cases for trio: 0 < LigandDiscoverySearch_out: Done iterating all trios, moving to next ligand < LigandDiscoverySearch_out: Total passing attempts for ligand is 2 < LigandDiscoverySearch_out: Total clashing attempts for ligand is 4 < LigandDiscoverySearch_out: Number of placements that passed all filters: 2 --- > protocols.motifs.LigandDiscoverySearch: Current anchor residue position: 423 > protocols.motifs.LigandDiscoverySearch: Starting to iterate through all ligands > protocols.motifs.LigandDiscoverySearch: On ligand suv > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio17_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 242 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 105138 > sub fullness: 202 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio19_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 240 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292251967506240 > sub fullness: 183 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 313 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 31860 > sub fullness: 308 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio29_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000 > whole fullness: 211 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292275303197568 > sub fullness: 189 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio37_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 266 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292254051201216 > sub fullness: 228 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio39_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 253 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292252765790400 > sub fullness: 240 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio40_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 308 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 1483804202225742 > sub fullness: 296 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio41_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 197 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292371831351168 > sub fullness: 169 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio43_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 282 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292442820834624 > sub fullness: 279 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio44_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 244 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292252483689216 > sub fullness: 217 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio47_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 258 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292229701801152 > sub fullness: 242 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio67_suv_motif_3ozd_4CT.pdb ASN195 4CT Packing score: -1.772252 Hbond score: 0.000000 > whole fullness: 152 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 1156518 > sub fullness: 19 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio81_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 361 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292468425569664 > sub fullness: 280 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio84_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 256 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292253089182144 > sub fullness: 150 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio90_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 248 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292253935077888 > sub fullness: 185 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio93_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 187 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292228449524736 > sub fullness: 123 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio96_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000 > whole fullness: 213 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292371677607552 > sub fullness: 168 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio99_suv_motif_3ozd_4CT.pdb ASN195 4CT Packing score: -1.772252 Hbond score: 0.000000 > whole fullness: 147 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 267624 > sub fullness: 51 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio101_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000 > whole fullness: 288 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292381101846528 > sub fullness: 279 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio102_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000 > whole fullness: 248 > whole fullness ratio: 0 > max volume member: 554007983616 > max volume function: 336292229701801152 > sub fullness: 227 > sub fullness ratio: 0 > max sub volume member: 2744 > max subvolume function: 2744 > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > core.chemical.ResidueType: [ WARNING ] Residue PRO:NtermProteinFull claims it's a polymer, but it doesn't have the appropriate UPPER and LOWER connection points specified. Set MAINCHAIN_ATOMS in the topology file to remove this warning. > protocols.motifs.LigandDiscoverySearch: Done iterating all trios, moving to next ligand > protocols.motifs.LigandDiscoverySearch: Total passing attempts for ligand is 0 > protocols.motifs.LigandDiscoverySearch: Total clashing attempts for ligand is 0 Only in /home/benchmark/working_dir/main:62149/ligand_motif_discovery: minipose.pdb

ligand_motif_discovery sub-test description