Test: mac.clang.python39.integration 「view this page in B3 βῆτα server」
Branch: rosetta:commits 「revision: №20414」
Test files: 「file-system-view」 「file-list-view」
Daemon: hojo-2     Started at: 2024-05-09 19:59:12     Run time: 1:47:19      State: failed

Failed sub-tests (click for more details):
include_cc_check ligand_motif_discovery remove_duplicate_motifs

Test Log

Sub-Tests Results

All sub-tests

AddConstraintsToCurrentConformationMover AlignPDBInfoToSequences AlterSpecDisruption AnchorFinder AnchoredDesign AnchoredPDBCreator BFactorSelector BuildPeptide CCD_loop_closure CCS_PARCS ConsensusLoopDesign ContactMolecularSurface DARC_electrostatics DARC_make_ray_files DARC_sampling_on_the_fly DARC_shapeonly DNA_methylation DumpTrajectoryEnergy DumpTrajectoryEnergy_packing Enzrevert_xml FavorSequenceProfileMover FilterReportAsPoseExtraScoresMover FlipChirality FloppyTail HDXEnergy HOW_TO_MAKE_TESTS HelixBendFilter InterfaceAnalyzer InterfaceAnalyzer_allscores InterfaceAnalyzer_bothpack InterfaceAnalyzer_ligand InterfaceAnalyzer_metrics InterfaceAnalyzer_prepack InterfaceAnalyzer_resfile InterfaceAnalyzer_tracer InterfaceDdG KIC_refine KIC_vicinity KIC_with_fragments LayerDesign LayerDesign_symm LayerSelector LoopAnalyzer LoopLengthChange ModifyVariantTypeMover MutateResidue_selector N-terminal_acetylation OversaturatedHbondAcceptorFilter PDB_diagnostic PTMPrediction PeptideCyclizeMover PeptideStubMover_prependRepeat PolarDesign2019 ProQ RBOut ReadResfile_with_selector RescorePDDF RescoreSAXS ResidueDisorder RunSimpleMetric_b_factor_test SID_ERMS_prediction SID_rescore SSElementSelector SecondaryStructureFilter SnugDock StrandCurvatureByLevels StrandHelixGeometryFilter ThreadingInputter TryDisulfPermutations UBQ_E2_thioester UBQ_E2_thioester_extra_bodies UBQ_E2_thioester_two_ubiquitins UBQ_Gp_CYD-CYD UBQ_Gp_LYX-Cterm UnsatSelector Werror_check abinitio abinitio_with_trRosetta add_constraints_to_current_conformation add_helix_sequence_constraints add_helix_sequence_constraints_advanced_setup add_job_pair_data ambiguous_nmr_distance_constraint angle_recovery_stats antibody_H3 antibody_H3_camelid antibody_cc antibody_designer antibody_designer_camelid antibody_designer_xml antibody_graft antibody_numbering_converter app_exception_handling assemble_domains_jd2 auto-drrafter_final_results auto-drrafter_setup_run_R1 auto-drrafter_setup_run_R2 auto-drrafter_setup_run_R3 autoNOE_rosetta autosetup_metals_centroid backbonegridsampler backbonegridsampler_multiresidue backbonegridsampler_nstruct_mode backrub backrub_interface_ddG backrub_pilot balancedKIC basic_gcn_tensorflow_test batch_relax bcl_fragment_mutate beta_strand_homodimer bin_initialization bin_perturbation binselector binselector_probins bridge_chains broker broker_membrane bundlegridsampler bundlegridsampler_composition_energy bundlegridsampler_composition_energy_fract_range bundlegridsampler_copy_pitch bundlegridsampler_design bundlegridsampler_design_nstruct_mode bundlegridsampler_epsilon bundlegridsampler_multirepeat bundlegridsampler_z0_offset bundlegridsampler_z1_offset bundlereporter_filter burial_measure_centroid buried_area_filter buried_unsat_kinemage buried_unsat_voids_hbnet_design buried_unsat_voids_hbnet_design_symm c-term_conjugation calculate_sasa carbohydrates cart_min_glycans cartesianddg case_sensitive_filenames ccd_ends_graft_mover_rs central_class_modification centroid_disulfide_scores centroid_from_fullatom cl_complex_rescore classic_relax_1a19 cleanAlignment cluster cluster_alns cluster_calibur cluster_filter cmaes_minimizer coarse_rna_scoring code_template_tests_app code_template_tests_citations code_template_tests_src code_template_tests_unit coenzymes combine_silent composition_energy_layers constel constraints_metric contactMap continuous_sewing_hasher control_flow_rs copy_rotamer_mover count_cycpep_sequences coupled_moves crankshaft_flip create_clash-based_repack_shell create_sequence_motif crossaln crosslinkermover_1_4_bbmb_asymm crosslinkermover_1_4_bbmb_c2_symmetry crosslinkermover_1_4_bbmb_s2_symm crosslinkermover_lanthionine crosslinkermover_methyllanthionine crosslinkermover_octahedral crosslinkermover_octahedral_s2_symm crosslinkermover_square_planar crosslinkermover_square_planar_d2_symm crosslinkermover_square_pyramidal crosslinkermover_tetrahedral_metal crosslinkermover_tetrahedral_metal_asp crosslinkermover_tetrahedral_metal_c2_symmetry crosslinkermover_tetrahedral_metal_d2_symmetry crosslinkermover_thioether crosslinkermover_tma crosslinkermover_tma_symm crosslinkermover_trigonal_planar crosslinkermover_trigonal_planar_c3_symm crosslinkermover_trigonal_pyramidal crosslinkermover_trigonal_pyramidal_c3_symm cs_rosetta_rna cst_info cstfile_to_theozyme_pdb custom_basetype_packer_palette cyclization cycpep_design_pipeline cycpep_rdkit_metric cycpep_rigid_body_permutation_mover cycpep_symmetry_filter d_workflow database_jd2_compact_io database_jd2_io database_md5 database_session_resource ddG_ensemble ddG_of_mutation ddG_scan ddG_sym dehydro_aa_patch density_denovo density_refine density_refine_symm density_tools design_glycans design_w_custom_palette-CAAs design_w_custom_palette-NCAAs design_w_custom_palette-RNA dgdp_aio dgdp_script dihedral_constraint_generator discontinuous_sewing_hasher distances disulfidize_beta_cys dna_interface_design dock_glycans dock_with_hotspot_place_simultaneously docking_distance_constraints docking_ensemble docking_ensemble_prepack docking_full_protocol docking_local_refine docking_local_refine_min docking_low_res docking_prepack docking_site_constraints doug_dock_design_min_mod2_cal_cal drrafter_error_estimation drrafter_run drrafter_setup drrafter_setup_build_missing drrafter_setup_protein_dock drrafter_setup_real_test_H drrafter_setup_real_test_H_no_init drrafter_setup_ribosome_test drrafter_setup_simple duplicate_header_guards energy_based_clustering_alpha_aa energy_based_clustering_alpha_aa_bin_analysis energy_based_clustering_alpha_aa_dihedral energy_based_clustering_alpha_aa_scorefile entropy_correction enumerative_sampling enzdes enzscore_filter_dimetal enzscore_filter_dimetal_sym enzscore_filter_ligand enzscore_filter_metal enzscore_filter_metal_sym erraser_minimize esm_model_perplexity evolution exclusively_shared_jumps explicit_membrane extract_atomtree_diffs extract_pdbs farfar_mrna farnesyl fast_relax fast_relax_scripts favor_coupling_tensor favor_native_residue features features_database_schema features_parallel features_pdb features_pdb_mpi features_postgres features_scientific_benchmark fiber_diffraction fiber_diffraction_fad fit_helixparams fit_helixparams_a3b fit_helixparams_rms fix_alignment_to_match_pdb fixbb flexpepdock flexpepdock_abinitio fold_and_dock fold_cst_new fold_from_loops fragment_picker fragmentpicker_integration_demo fuzzy ga_ligand_dock ga_ligand_dock_amino_acid ga_ligand_dock_macrocycle gen_apo_grids gen_lig_grids generate_6Dloopclose genkic_bin_perturbing genkic_bin_sampling genkic_bin_setting genkic_dihedral_copying genkic_lowmemory_mode genkic_rama_filter genkic_ramaprepro_sampling genkic_sugars geometric_solvation glycan_anomers glycan_clash_check glycan_refinment glycan_relax glycan_sequon_scanner glycan_tree_relax glycomutagenesis glycopeptidedocking glycopeptidedocking_diglyco_long glycosylation grid_scores_features hbnet hbnet_asymm hbnet_energy hbnet_energy_rosettascripts_linear hbnet_energy_symm hbnet_use_input_rot hbonds hbonds_sp2 hbondstoresidue_selector hbs_design header_using_check helical_bundle helical_bundle_nonideal helical_bundle_predict helical_bundle_predict_psipred helical_bundle_predict_psipred_with_helix_globals helical_bundle_predict_sequence helical_bundle_predict_skipping_residues helix_from_sequence hierarchical_clustering homodimer_fnd_ref2015_memb hotspot_graft hotspot_hashing hotspot_stub_constraints hshash_utils hts_io hybridization hydrate hydrate_relax identify_cdr_clusters ig_dump include_cc_check interaction_graph_summary_metric interface_energy inv_kin_lig_loop_design inverse_rotamer_remodel iphold jd2test_PDBIO jd2test_PDBin_mmCIFout jd2test_PDBin_mmCIFout_extra_data_separate jd2test_mmCIFIO jd2test_mmCIFin_PDBout job_definition_script_vars jrelax jscore kinemage_grid_output kinematic_looprelax ld_converter ligand_database_io ligand_dock_7cpa ligand_dock_cholesterol ligand_dock_ensemble ligand_dock_grid ligand_dock_script ligand_motif_design ligand_motif_discovery ligand_motif_identification ligand_water_docking longest_continuous_polar_segment_filter loop_creation loop_grower_N_term_symm loop_hash loop_modeling make_and_perturb_bundle_multirepeat make_exemplar make_mainchain_potential make_mainchain_potential_symm make_mainchain_potential_symm_preproline make_rot_lib make_symmdef_file match_1c2t match_1n9l match_6cpa match_xml measure_lcaa_radii membrane_abinitio membrane_relax membrane_relax_hbond metal_setup metalloprotein_abrelax metalloprotein_broker metropolis_hastings mf_fixbb_des mf_fixbb_sc mf_flexbb_sc mg_modeler mg_modeler_lores mhc_epitope mhc_epitope_nmer_preload min_pack_min minimize_6Dloopclose minimize_with_elec_dens mirror_symm mixed_monte_carlo mm_params mmtfIO_score_test molfile_to_params molfile_to_params_polymer motif_dna_packer_design motif_extraction motif_score_filter mp_dock mp_dock_ensemble mp_dock_prepack mp_dock_setup mp_domain_assembly mp_domain_assembly_FtsQ mp_find_interface mp_interface_statistics mp_ligand_interface mp_loadtime mp_mutate_relax mp_mutate_repack mp_quick_relax mp_quick_relax_ref2015_memb mp_range_relax mp_relax mp_relax_w_ligand mp_score_jd2 mp_span_ang_ref2015_memb mp_span_from_pdb mp_symdock mp_symmetry_load mp_transform mp_transform_optimize mp_vis_emb mpi_multistate_design mpi_simple_cycpep_predict mpi_simple_cycpep_predict_4level mpi_simple_cycpep_predict_computing_pnear_to_all mpil_find_pore_ahelical mpil_find_pore_bbarrel mpil_load_implicit_lipids mr_protocols multistage_rosetta_scripts multistage_rosetta_scripts_clustering multithreaded_fastdesign multithreaded_fixbb multithreaded_interaction_graph_accuracy multithreaded_interaction_graph_accuracy_symm multithreaded_packrotamersmover mutate ncaa_fixbb ncbb_packer_palette netcharge_design netcharge_design_symm next_generation_KIC noe_assignment non-canonical_connectivities nonideal_rtmin nucleobase_sample_around number_of_residuetypes oligourea_design oligourea_predict oop_create oop_design oop_dock_design orbitals output_schema pH_mode pepspec pepspec_anchor_dock peptiderive per_residue_energies per_residue_sc_sasa per_residue_solvent_exposure pertmin perturb_helical_bundle perturb_helical_bundle_copying_pitch perturb_helical_bundle_epsilon perturb_helical_bundle_setting perturb_helical_bundle_z_offset phiselector phosphonate phosphorylation place_simultaneously pmut_scan pna pna_base_pairs pocket_measure pocket_relax pocket_suggest_targets polyaramid_test_trivial pose_sewing posttranslationalmod_io ppi_v3_suiteA ppi_v3_suiteB ppi_v3_suiteC ppi_v3_suiteD ppi_v3_suiteE ppi_v3_suiteF ppi_v3_suiteG ppk proteinMPNN_model_perplexity protocol_metric pwsho pymol_cif r_pdb2top r_rmsf ralford_dump_rotamers rama_mutation_selector range_relax_w_cst rb_recces rdkit_metrics read_polymeric_components readin_dna_rna_protein real_virt_mover recces_turner recon_design recon_design_mpi referencepose_mutateresidue relax_w_allatom_cst remodel remodel_disulfides remodel_disulfides_rosettascripts remodel_helical_repeat remove_duplicate_motifs repack_with_elec_dens repeat_propagate repeat_propagate_v2 repeat_propagate_v3 repeat_relax replica_docking report_hbonds_for_plugin res_lipo_ref2015_memb residue_energy_breakdown resource_database_locator restype_converter rings rna_add_WC_stats rna_assemble rna_cluster rna_denovo rna_denovo_RNP_low_res rna_denovo_RNP_refine_native rna_denovo_base_pair_constraints rna_denovo_base_pair_setup rna_denovo_bps rna_denovo_bps_fixed_ends rna_denovo_bps_helix_ends rna_denovo_dna_bridge rna_denovo_fragment_homology_exclusion rna_denovo_grid_vdw rna_denovo_lariat rna_denovo_new_FT_2in_dens rna_denovo_new_FT_5P_j12_leadzyme rna_denovo_new_FT_RNP_2prot_dens rna_denovo_new_FT_rna_two_chains rna_denovo_new_libs rna_denovo_symm_hack rna_design rna_farfar_block_stack rna_farfar_noncanonical_hairpin rna_farfar_syn_chi_res rna_helix rna_minimize rna_minimize_6D_loop_close rna_motif rna_predict_chem_map rna_puzzle11_H2H3H4_run3_connectU40 rna_puzzle12_P5P6P7_DMS rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation rna_puzzle5_p2_GAAA_mini rna_puzzle6_U75G76A77_on_thread1 rna_puzzle6_j67_into_p6p7rigidbody_thread1 rna_ribosome_tether rna_score rna_screen_phosphates rna_suitename rnp_ddg_calc_mut rnp_ddg_calc_setup rnp_ddg_calc_wt rnp_ddg_finalize rnp_ddg_relax_command_1 rnp_ddg_relax_command_2 rnp_ddg_relax_finalize rnp_ddg_relax_setup rollmover rosetta_scripts_hbond_options rosetta_scripts_include rosetta_scripts_info rosetta_scripts_jd3 rosetta_scripts_loops rosetta_scripts_setup rosie_ligand_docking rotamer_probability rotamer_recovery rotamer_recovery_compare_two_structures rs_flexbbmoves rs_loophash sample_seq_from_probs sasa_metric_options score12_docking score_aln score_jd2 score_only_silence sdf_reader secondary_structure_output seed_ensemble_JD2_JI select_best_unique_ligand_poses selected_residue_count_metric sequence_profile_constraints sequence_recovery sequence_tolerance set_torsion shobuns silent2frag simple_cycpep_predict simple_cycpep_predict_1_4_bbmb simple_cycpep_predict_angle simple_cycpep_predict_anglelength simple_cycpep_predict_beta_thioether_lariat simple_cycpep_predict_bondangle_bondlength simple_cycpep_predict_cartesian simple_cycpep_predict_cispro simple_cycpep_predict_cterm_isopeptide_lariat simple_cycpep_predict_cterm_isopeptide_lariat_tailless simple_cycpep_predict_design simple_cycpep_predict_lanthionine simple_cycpep_predict_nmethyl simple_cycpep_predict_nterm_isopeptide_lariat simple_cycpep_predict_nterm_isopeptide_lariat_tailless simple_cycpep_predict_octahedral_metal simple_cycpep_predict_peptoid simple_cycpep_predict_setting simple_cycpep_predict_sidechain_isopeptide simple_cycpep_predict_sidechain_isopeptide_reverse simple_cycpep_predict_square_planar_metal simple_cycpep_predict_square_pyramidal_metal simple_cycpep_predict_symm_gly simple_cycpep_predict_symmetric_sampling simple_cycpep_predict_tbmb simple_cycpep_predict_terminal_disulfide simple_cycpep_predict_terminal_disulfide_internal_permutations simple_cycpep_predict_terminal_disulfide_tails simple_cycpep_predict_terminal_disulfide_tails_2 simple_cycpep_predict_tetrahedral_metal simple_cycpep_predict_tetrahedral_metal_asp simple_cycpep_predict_thioether_cis_sampling simple_cycpep_predict_thioether_lariat simple_cycpep_predict_tma simple_cycpep_predict_trigonal_planar_metal simple_cycpep_predict_trigonal_pyramidal_metal simple_dna_test simple_glycosylation simple_glycosylation_alternate_AAs simple_grafting_movers simple_hbondstoatom simple_metric_cache simple_metric_features simple_metric_filter simple_metrics simple_metrics_b_factor simple_metrics_in_protocols simple_metrics_per_residue site_constraint small_molecule_lattice_dock smallmover_resselector smart_annealer splice_in_4loops_longer splice_in_4loops_shorter splice_out_H1_H2_longer splice_out_H1_H2_same splice_out_H1_H2_shorter splice_out_H3_longer splice_out_H3_same splice_out_H3_shorter splice_out_L1_L2_longer splice_out_L1_L2_same splice_out_L1_L2_shorter splice_out_L3_longer splice_out_L3_same splice_out_L3_shorter startfrom_file stepwise_lores stored_residue_subset struc_set_fragment_picker super_aln supercharge surface_docking swa_protein_CCDclose swa_protein_build_at_Cterminus swa_protein_build_at_Nterminus swa_protein_cluster swa_protein_combine_loops swa_protein_loop_sampler swa_protein_prepack swa_rna_erraser swa_rna_gagu_01_append swa_rna_gagu_02_prepend swa_rna_gagu_03_append_to_silent swa_rna_gagu_04_clustering swa_rna_gagu_05_prepend_to_5primeterminus swa_rna_gagu_06_append_to_3primeterminus swa_rna_gagu_07_prepend_dinucleotide swa_rna_gagu_08_append_dinucleotide swa_rna_gagu_09_sample_virtual_ribose swa_rna_gagu_10_prepend_and_ccd_close swa_rna_gagu_11_append_and_ccd_close swa_rna_gagu_12_helix_addition swa_rna_gagu_13_chunk_combination_and_closure swa_rna_gagu_14_combine_long_loop_filtering swa_rna_gagu_15_combine_long_loop_sampling swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide swa_rna_gagu_17_append_floating_base swa_rna_gagu_18_rebuild_bulge swa_rna_gagu_19_prepend_floating_base_by_jump swa_rna_gagu_20_append_floating_base_by_jump swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump swa_rna_gagu_22_prepend_and_kic_close swa_rna_gagu_23_append_and_kic_close swa_rna_loop_clusterer swa_rna_loop_sampler sweep_respair_energies swm_add_rosettascripts swm_beta_peptide_loop swm_build_full_model swm_dna_bridge swm_dna_loop swm_general_polymer_sampler swm_l_rna swm_protein_CCDmove swm_protein_from_scratch swm_protein_loop_sampler swm_protein_move_inside_coiledcoil_by_bond swm_protein_move_inside_helix_by_bond swm_protein_preminimize swm_rna_base_pair_constraints swm_rna_checkpoint_partition swm_rna_fourwayjunction swm_rna_loop_design swm_rna_move_align_dock swm_rna_move_inside_helix_by_bond swm_rna_move_inside_helix_by_jump swm_rna_move_two_strands swm_rna_nickedhelix swm_rna_protonated_adenosine swm_rna_singleloop swm_rna_srl_triplet symm_disulfidize symm_rotamer_boltzmann symmetric_cycpep_align_and_symmetrize symmetric_docking symmetrical_residue_selector symmetry_data_resource symmetry_multicomponent target_clash task_selector tcrmodel template_features tensorflow_connection_test tensorflow_manager tensorflow_simple_model_load_and_evaluate test1_benchmark test_computed_saxs_spectrum test_d_l_readin test_degreaser test_energy_method_options test_idealize test_rosetta_thread_manager_advanced_API test_rosetta_thread_manager_basic_API thermal_sampler thread_local_tracers_check threefold_symm_peptide_design threefoldlinkermover_tbmb threefoldlinkermover_tbmb_symmetric tna_base_pairs torsion_restricted_sampling trRosetta trRosettaConstraintGenerator trRosettaConstraintGenerator_rosettascripts trRosettaProtocolMover trRosettaProtocolMover_rosettascripts trRosettaProtocolMover_rosettascripts_diskwrite trRosettaProtocolMover_rosettascripts_diskwrite_only trRosetta_test_predict trRosetta_test_predict_ubiquitin trRosetta_test_predict_ubiquitin_cst_file_write trRosetta_test_predict_ubiquitin_cst_file_write_only trRosetta_test_predict_ubiquitin_init_by_bins unfolded_state_energy_calc validate_database vancomycin vip voids_penalty_energy_design voids_penalty_energy_design_symmetry write_mol_file zinc_heterodimer zinc_homodimer_design zinc_homodimer_setup

JSON output

{ "compared_with_test": { "full_name": "mac.clang.python39.integration", "name": "integration", "platform": { "compiler": "clang", "extras": [], "os": "mac", "python": "3.9" }, "platform_as_string": "mac.clang.python39", "revision": { "branch": "main", "revision_id": 62109 }, "state": "failed", "test_id": 827795 }, "summary": { "failed": 3, "failed_tests": [ "include_cc_check", "ligand_motif_discovery", "remove_duplicate_motifs" ], "total": 812 }, "tests": { "AddConstraintsToCurrentConformationMover": { "log": "", "state": "passed" }, "AlignPDBInfoToSequences": { "log": "", "state": "passed" }, "AlterSpecDisruption": { "log": "", "state": "passed" }, "AnchorFinder": { "log": "", "state": "passed" }, "AnchoredDesign": { "log": "", "state": "passed" }, "AnchoredPDBCreator": { "log": "", "state": "passed" }, "BFactorSelector": { "log": "", "state": "passed" }, "BuildPeptide": { "log": "", "state": "passed" }, "CCD_loop_closure": { "log": "", "state": "passed" }, "CCS_PARCS": { "log": "", "state": "passed" }, "ConsensusLoopDesign": { "log": "", "state": "passed" }, "ContactMolecularSurface": { "log": "", "state": "passed" }, "DARC_electrostatics": { "log": "", "state": "passed" }, "DARC_make_ray_files": { "log": "", "state": "passed" }, "DARC_sampling_on_the_fly": { "log": "", "state": "passed" }, "DARC_shapeonly": { "log": "", "state": "passed" }, "DNA_methylation": { "log": "", "state": "passed" }, "DumpTrajectoryEnergy": { "log": "", "state": "passed" }, "DumpTrajectoryEnergy_packing": { "log": "", "state": "passed" }, "Enzrevert_xml": { "log": "", "state": "passed" }, "FavorSequenceProfileMover": { "log": "", "state": "passed" }, "FilterReportAsPoseExtraScoresMover": { "log": "", "state": "passed" }, "FlipChirality": { "log": "", "state": "passed" }, "FloppyTail": { "log": "", "state": "passed" }, "HDXEnergy": { "log": "", "state": "passed" }, "HOW_TO_MAKE_TESTS": { "log": "", "state": "passed" }, "HelixBendFilter": { "log": "", "state": "passed" }, "InterfaceAnalyzer": { "log": "", "state": "passed" }, "InterfaceAnalyzer_allscores": { "log": "", "state": "passed" }, "InterfaceAnalyzer_bothpack": { "log": "", "state": "passed" }, "InterfaceAnalyzer_ligand": { "log": "", "state": "passed" }, "InterfaceAnalyzer_metrics": { "log": "", "state": "passed" }, "InterfaceAnalyzer_prepack": { "log": "", "state": "passed" }, "InterfaceAnalyzer_resfile": { "log": "", "state": "passed" }, "InterfaceAnalyzer_tracer": { "log": "", "state": "passed" }, "InterfaceDdG": { "log": "", "state": "passed" }, "KIC_refine": { "log": "", "state": "passed" }, "KIC_vicinity": { "log": "", "state": "passed" }, "KIC_with_fragments": { "log": "", "state": "passed" }, "LayerDesign": { "log": "", "state": "passed" }, "LayerDesign_symm": { "log": "", "state": "passed" }, "LayerSelector": { "log": "", "state": "passed" }, "LoopAnalyzer": { "log": "", "state": "passed" }, "LoopLengthChange": { "log": "", "state": "passed" }, "ModifyVariantTypeMover": { "log": "", "state": "passed" }, "MutateResidue_selector": { "log": "", "state": "passed" }, "N-terminal_acetylation": { "log": "", "state": "passed" }, "OversaturatedHbondAcceptorFilter": { "log": "", "state": "passed" }, "PDB_diagnostic": { "log": "", "state": "passed" }, "PTMPrediction": { "log": "", "state": "passed" }, "PeptideCyclizeMover": { "log": "", "state": "passed" }, "PeptideStubMover_prependRepeat": { "log": "", "state": "passed" }, "PolarDesign2019": { "log": "", "state": "passed" }, "ProQ": { "log": "", "state": "passed" }, "RBOut": { "log": "", "state": "passed" }, "ReadResfile_with_selector": { "log": "", "state": "passed" }, "RescorePDDF": { "log": "", "state": "passed" }, "RescoreSAXS": { "log": "", "state": "passed" }, "ResidueDisorder": { "log": "", "state": "passed" }, "RunSimpleMetric_b_factor_test": { "log": "", "state": "passed" }, "SID_ERMS_prediction": { "log": "", "state": "passed" }, "SID_rescore": { "log": "", "state": "passed" }, "SSElementSelector": { "log": "", "state": "passed" }, "SecondaryStructureFilter": { "log": "", "state": "passed" }, "SnugDock": { "log": "", "state": "passed" }, "StrandCurvatureByLevels": { "log": "", "state": "passed" }, "StrandHelixGeometryFilter": { "log": "", "state": "passed" }, "ThreadingInputter": { "log": "", "state": "passed" }, "TryDisulfPermutations": { "log": "", "state": "passed" }, "UBQ_E2_thioester": { "log": "", "state": "passed" }, "UBQ_E2_thioester_extra_bodies": { "log": "", "state": "passed" }, "UBQ_E2_thioester_two_ubiquitins": { "log": "", "state": "passed" }, "UBQ_Gp_CYD-CYD": { "log": "", "state": "passed" }, "UBQ_Gp_LYX-Cterm": { "log": "", "state": "passed" }, "UnsatSelector": { "log": "", "state": "passed" }, "Werror_check": { "log": "", "state": "passed" }, "abinitio": { "log": "", "state": "passed" }, "abinitio_with_trRosetta": { "log": "", "state": "passed" }, "add_constraints_to_current_conformation": { "log": "", "state": "passed" }, "add_helix_sequence_constraints": { "log": "", "state": "passed" }, "add_helix_sequence_constraints_advanced_setup": { "log": "", "state": "passed" }, "add_job_pair_data": { "log": "", "state": "passed" }, "ambiguous_nmr_distance_constraint": { "log": "", "state": "passed" }, "angle_recovery_stats": { "log": "", "state": "passed" }, "antibody_H3": { "log": "", "state": "passed" }, "antibody_H3_camelid": { "log": "", "state": "passed" }, "antibody_cc": { "log": "", "state": "passed" }, "antibody_designer": { "log": "", "state": "passed" }, "antibody_designer_camelid": { "log": "", "state": "passed" }, "antibody_designer_xml": { "log": "", "state": "passed" }, "antibody_graft": { "log": "", "state": "passed" }, "antibody_numbering_converter": { "log": "", "state": "passed" }, "app_exception_handling": { "log": "", "state": "passed" }, "assemble_domains_jd2": { "log": "", "state": "passed" }, "auto-drrafter_final_results": { "log": "", "state": "passed" }, "auto-drrafter_setup_run_R1": { "log": "", "state": "passed" }, "auto-drrafter_setup_run_R2": { "log": "", "state": "passed" }, "auto-drrafter_setup_run_R3": { "log": "", "state": "passed" }, "autoNOE_rosetta": { "log": "", "state": "passed" }, "autosetup_metals_centroid": { "log": "", "state": "passed" }, "backbonegridsampler": { "log": "", "state": "passed" }, "backbonegridsampler_multiresidue": { "log": "", "state": "passed" }, "backbonegridsampler_nstruct_mode": { "log": "", "state": "passed" }, "backrub": { "log": "", "state": "passed" }, "backrub_interface_ddG": { "log": "", "state": "passed" }, "backrub_pilot": { "log": "", "state": "passed" }, "balancedKIC": { "log": "", "state": "passed" }, "basic_gcn_tensorflow_test": { "log": "", "state": "passed" }, "batch_relax": { "log": "", "state": "passed" }, "bcl_fragment_mutate": { "log": "", "state": "passed" }, "beta_strand_homodimer": { "log": "", "state": "passed" }, "bin_initialization": { "log": "", "state": "passed" }, "bin_perturbation": { "log": "", "state": "passed" }, "binselector": { "log": "", "state": "passed" }, "binselector_probins": { "log": "", "state": "passed" }, "bridge_chains": { "log": "", "state": "passed" }, "broker": { "log": "", "state": "passed" }, "broker_membrane": { "log": "", "state": "passed" }, "bundlegridsampler": { "log": "", "state": "passed" }, "bundlegridsampler_composition_energy": { "log": "", "state": "passed" }, "bundlegridsampler_composition_energy_fract_range": { "log": "", "state": "passed" }, "bundlegridsampler_copy_pitch": { "log": "", "state": "passed" }, "bundlegridsampler_design": { "log": "", "state": "passed" }, "bundlegridsampler_design_nstruct_mode": { "log": "", "state": "passed" }, "bundlegridsampler_epsilon": { "log": "", "state": "passed" }, "bundlegridsampler_multirepeat": { "log": "", "state": "passed" }, "bundlegridsampler_z0_offset": { "log": "", "state": "passed" }, "bundlegridsampler_z1_offset": { "log": "", "state": "passed" }, "bundlereporter_filter": { "log": "", "state": "passed" }, "burial_measure_centroid": { "log": "", "state": "passed" }, "buried_area_filter": { "log": "", "state": "passed" }, "buried_unsat_kinemage": { "log": "", "state": "passed" }, "buried_unsat_voids_hbnet_design": { "log": "", "state": "passed" }, "buried_unsat_voids_hbnet_design_symm": { "log": "", "state": "passed" }, "c-term_conjugation": { "log": "", "state": "passed" }, "calculate_sasa": { "log": "", "state": "passed" }, "carbohydrates": { "log": "", "state": "passed" }, "cart_min_glycans": { "log": "", "state": "passed" }, "cartesianddg": { "log": "", "state": "passed" }, "case_sensitive_filenames": { "log": "", "state": "passed" }, "ccd_ends_graft_mover_rs": { "log": "", "state": "passed" }, "central_class_modification": { "log": "", "state": "passed" }, "centroid_disulfide_scores": { "log": "", "state": "passed" }, "centroid_from_fullatom": { "log": "", "state": "passed" }, "cl_complex_rescore": { "log": "", "state": "passed" }, "classic_relax_1a19": { "log": "", "state": "passed" }, "cleanAlignment": { "log": "", "state": "passed" }, "cluster": { "log": "", "state": "passed" }, "cluster_alns": { "log": "", "state": "passed" }, "cluster_calibur": { "log": "", "state": "passed" }, "cluster_filter": { "log": "", "state": "passed" }, "cmaes_minimizer": { "log": "", "state": "passed" }, "coarse_rna_scoring": { "log": "", "state": "passed" }, "code_template_tests_app": { "log": "", "state": "passed" }, "code_template_tests_citations": { "log": "", "state": "passed" }, "code_template_tests_src": { "log": "", "state": "passed" }, "code_template_tests_unit": { "log": "", "state": "passed" }, "coenzymes": { "log": "", "state": "passed" }, "combine_silent": { "log": "", "state": "passed" }, "composition_energy_layers": { "log": "", "state": "passed" }, "constel": { "log": "", "state": "passed" }, "constraints_metric": { "log": "", "state": "passed" }, "contactMap": { "log": "", "state": "passed" }, "continuous_sewing_hasher": { "log": "", "state": "passed" }, "control_flow_rs": { "log": "", "state": "passed" }, "copy_rotamer_mover": { "log": "", "state": "passed" }, "count_cycpep_sequences": { "log": "", "state": "passed" }, "coupled_moves": { "log": "", "state": "passed" }, "crankshaft_flip": { "log": "", "state": "passed" }, "create_clash-based_repack_shell": { "log": "", "state": "passed" }, "create_sequence_motif": { "log": "", "state": "passed" }, "crossaln": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_asymm": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_c2_symmetry": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_s2_symm": { "log": "", "state": "passed" }, "crosslinkermover_lanthionine": { "log": "", "state": "passed" }, "crosslinkermover_methyllanthionine": { "log": "", "state": "passed" }, "crosslinkermover_octahedral": { "log": "", "state": "passed" }, "crosslinkermover_octahedral_s2_symm": { "log": "", "state": "passed" }, "crosslinkermover_square_planar": { "log": "", "state": "passed" }, "crosslinkermover_square_planar_d2_symm": { "log": "", "state": "passed" }, "crosslinkermover_square_pyramidal": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal_asp": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal_c2_symmetry": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal_d2_symmetry": { "log": "", "state": "passed" }, "crosslinkermover_thioether": { "log": "", "state": "passed" }, "crosslinkermover_tma": { "log": "", "state": "passed" }, "crosslinkermover_tma_symm": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_planar": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_planar_c3_symm": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_pyramidal": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_pyramidal_c3_symm": { "log": "", "state": "passed" }, "cs_rosetta_rna": { "log": "", "state": "passed" }, "cst_info": { "log": "", "state": "passed" }, "cstfile_to_theozyme_pdb": { "log": "", "state": "passed" }, "custom_basetype_packer_palette": { "log": "", "state": "passed" }, "cyclization": { "log": "", "state": "passed" }, "cycpep_design_pipeline": { "log": "", "state": "passed" }, "cycpep_rdkit_metric": { "log": "", "state": "passed" }, "cycpep_rigid_body_permutation_mover": { "log": "", "state": "passed" }, "cycpep_symmetry_filter": { "log": "", "state": "passed" }, "d_workflow": { "log": "", "state": "passed" }, "database_jd2_compact_io": { "log": "", "state": "passed" }, "database_jd2_io": { "log": "", "state": "passed" }, "database_md5": { "log": "", "state": "passed" }, "database_session_resource": { "log": "", "state": "passed" }, "ddG_ensemble": { "log": "", "state": "passed" }, "ddG_of_mutation": { "log": "", "state": "passed" }, "ddG_scan": { "log": "", "state": "passed" }, "ddG_sym": { "log": "", "state": "passed" }, "dehydro_aa_patch": { "log": "", "state": "passed" }, "density_denovo": { "log": "", "state": "passed" }, "density_refine": { "log": "", "state": "passed" }, "density_refine_symm": { "log": "", "state": "passed" }, "density_tools": { "log": "", "state": "passed" }, "design_glycans": { "log": "", "state": "passed" }, "design_w_custom_palette-CAAs": { "log": "", "state": "passed" }, "design_w_custom_palette-NCAAs": { "log": "", "state": "passed" }, "design_w_custom_palette-RNA": { "log": "", "state": "passed" }, "dgdp_aio": { "log": "", "state": "passed" }, "dgdp_script": { "log": "", "state": "passed" }, "dihedral_constraint_generator": { "log": "", "state": "passed" }, "discontinuous_sewing_hasher": { "log": "", "state": "passed" }, "distances": { "log": "", "state": "passed" }, "disulfidize_beta_cys": { "log": "", "state": "passed" }, "dna_interface_design": { "log": "", "state": "passed" }, "dock_glycans": { "log": "", "state": "passed" }, "dock_with_hotspot_place_simultaneously": { "log": "", "state": "passed" }, "docking_distance_constraints": { "log": "", "state": "passed" }, "docking_ensemble": { "log": "", "state": "passed" }, "docking_ensemble_prepack": { "log": "", "state": "passed" }, "docking_full_protocol": { "log": "", "state": "passed" }, "docking_local_refine": { "log": "", "state": "passed" }, "docking_local_refine_min": { "log": "", "state": "passed" }, "docking_low_res": { "log": "", "state": "passed" }, "docking_prepack": { "log": "", "state": "passed" }, "docking_site_constraints": { "log": "", "state": "passed" }, "doug_dock_design_min_mod2_cal_cal": { "log": "", "state": "passed" }, "drrafter_error_estimation": { "log": "", "state": "passed" }, "drrafter_run": { "log": "", "state": "passed" }, "drrafter_setup": { "log": "", "state": "passed" }, "drrafter_setup_build_missing": { "log": "", "state": "passed" }, "drrafter_setup_protein_dock": { "log": "", "state": "passed" }, "drrafter_setup_real_test_H": { "log": "", "state": "passed" }, "drrafter_setup_real_test_H_no_init": { "log": "", "state": "passed" }, "drrafter_setup_ribosome_test": { "log": "", "state": "passed" }, "drrafter_setup_simple": { "log": "", "state": "passed" }, "duplicate_header_guards": { "log": "", "state": "passed" }, "energy_based_clustering_alpha_aa": { "log": "", "state": "passed" }, "energy_based_clustering_alpha_aa_bin_analysis": { "log": "", "state": "passed" }, "energy_based_clustering_alpha_aa_dihedral": { "log": "", "state": "passed" }, "energy_based_clustering_alpha_aa_scorefile": { "log": "", "state": "passed" }, "entropy_correction": { "log": "", "state": "passed" }, "enumerative_sampling": { "log": "", "state": "passed" }, "enzdes": { "log": "", "state": "passed" }, "enzscore_filter_dimetal": { "log": "", "state": "passed" }, "enzscore_filter_dimetal_sym": { "log": "", "state": "passed" }, "enzscore_filter_ligand": { "log": "", "state": "passed" }, "enzscore_filter_metal": { "log": "", "state": "passed" }, "enzscore_filter_metal_sym": { "log": "", "state": "passed" }, "erraser_minimize": { "log": "", "state": "passed" }, "esm_model_perplexity": { "log": "", "state": "passed" }, "evolution": { "log": "", "state": "passed" }, "exclusively_shared_jumps": { "log": "", "state": "passed" }, "explicit_membrane": { "log": "", "state": "passed" }, "extract_atomtree_diffs": { "log": "", "state": "passed" }, "extract_pdbs": { "log": "", "state": "passed" }, "farfar_mrna": { "log": "", "state": "passed" }, "farnesyl": { "log": "", "state": "passed" }, "fast_relax": { "log": "", "state": "passed" }, "fast_relax_scripts": { "log": "", "state": "passed" }, "favor_coupling_tensor": { "log": "", "state": "passed" }, "favor_native_residue": { "log": "", "state": "passed" }, "features": { "log": "", "state": "passed" }, "features_database_schema": { "log": "", "state": "passed" }, "features_parallel": { "log": "", "state": "passed" }, "features_pdb": { "log": "", "state": "passed" }, "features_pdb_mpi": { "log": "", "state": "passed" }, "features_postgres": { "log": "", "state": "passed" }, "features_scientific_benchmark": { "log": "", "state": "passed" }, "fiber_diffraction": { "log": "", "state": "passed" }, "fiber_diffraction_fad": { "log": "", "state": "passed" }, "fit_helixparams": { "log": "", "state": "passed" }, "fit_helixparams_a3b": { "log": "", "state": "passed" }, "fit_helixparams_rms": { "log": "", "state": "passed" }, "fix_alignment_to_match_pdb": { "log": "", "state": "passed" }, "fixbb": { "log": "", "state": "passed" }, "flexpepdock": { "log": "", "state": "passed" }, "flexpepdock_abinitio": { "log": "", "state": "passed" }, "fold_and_dock": { "log": "", "state": "passed" }, "fold_cst_new": { "log": "", "state": "passed" }, "fold_from_loops": { "log": "", "state": "passed" }, "fragment_picker": { "log": "", "state": "passed" }, "fragmentpicker_integration_demo": { "log": "", "state": "passed" }, "fuzzy": { "log": "", "state": "passed" }, "ga_ligand_dock": { "log": "", "state": "passed" }, "ga_ligand_dock_amino_acid": { "log": "", "state": "passed" }, "ga_ligand_dock_macrocycle": { "log": "", "state": "passed" }, "gen_apo_grids": { "log": "", "state": "passed" }, "gen_lig_grids": { "log": "", "state": "passed" }, "generate_6Dloopclose": { "log": "", "state": "passed" }, "genkic_bin_perturbing": { "log": "", "state": "passed" }, "genkic_bin_sampling": { "log": "", "state": "passed" }, "genkic_bin_setting": { "log": "", "state": "passed" }, "genkic_dihedral_copying": { "log": "", "state": "passed" }, "genkic_lowmemory_mode": { "log": "", "state": "passed" }, "genkic_rama_filter": { "log": "", "state": "passed" }, "genkic_ramaprepro_sampling": { "log": "", "state": "passed" }, "genkic_sugars": { "log": "", "state": "passed" }, "geometric_solvation": { "log": "", "state": "passed" }, "glycan_anomers": { "log": "", "state": "passed" }, "glycan_clash_check": { "log": "", "state": "passed" }, "glycan_refinment": { "log": "", "state": "passed" }, "glycan_relax": { "log": "", "state": "passed" }, "glycan_sequon_scanner": { "log": "", "state": "passed" }, "glycan_tree_relax": { "log": "", "state": "passed" }, "glycomutagenesis": { "log": "", "state": "passed" }, "glycopeptidedocking": { "log": "", "state": "passed" }, "glycopeptidedocking_diglyco_long": { "log": "", "state": "passed" }, "glycosylation": { "log": "", "state": "passed" }, "grid_scores_features": { "log": "", "state": "passed" }, "hbnet": { "log": "", "state": "passed" }, "hbnet_asymm": { "log": "", "state": "passed" }, "hbnet_energy": { "log": "", "state": "passed" }, "hbnet_energy_rosettascripts_linear": { "log": "", "state": "passed" }, "hbnet_energy_symm": { "log": "", "state": "passed" }, "hbnet_use_input_rot": { "log": "", "state": "passed" }, "hbonds": { "log": "", "state": "passed" }, "hbonds_sp2": { "log": "", "state": "passed" }, "hbondstoresidue_selector": { "log": "", "state": "passed" }, "hbs_design": { "log": "", "state": "passed" }, "header_using_check": { "log": "", "state": "passed" }, "helical_bundle": { "log": "", "state": "passed" }, "helical_bundle_nonideal": { "log": "", "state": "passed" }, "helical_bundle_predict": { "log": "", "state": "passed" }, "helical_bundle_predict_psipred": { "log": "", "state": "passed" }, "helical_bundle_predict_psipred_with_helix_globals": { "log": "", "state": "passed" }, "helical_bundle_predict_sequence": { "log": "", "state": "passed" }, "helical_bundle_predict_skipping_residues": { "log": "", "state": "passed" }, "helix_from_sequence": { "log": "", "state": "passed" }, "hierarchical_clustering": { "log": "", "state": "passed" }, "homodimer_fnd_ref2015_memb": { "log": "", "state": "passed" }, "hotspot_graft": { "log": "", "state": "passed" }, "hotspot_hashing": { "log": "", "state": "passed" }, "hotspot_stub_constraints": { "log": "", "state": "passed" }, "hshash_utils": { "log": "", "state": "passed" }, "hts_io": { "log": "", "state": "passed" }, "hybridization": { "log": "", "state": "passed" }, "hydrate": { "log": "", "state": "passed" }, "hydrate_relax": { "log": "", "state": "passed" }, "identify_cdr_clusters": { "log": "", "state": "passed" }, "ig_dump": { "log": "", "state": "passed" }, "include_cc_check": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62109/include_cc_check/cc_includes.txt and /home/benchmark/working_dir/commits:20414/include_cc_check/cc_includes.txt differ\r\nOnly in /home/benchmark/working_dir/commits:20414/include_cc_check: .test_did_not_run.log\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62109/include_cc_check/cc_includes.txt /home/benchmark/working_dir/commits:20414/include_cc_check/cc_includes.txt\r\n0a1\r\n> src/apps/public/motif_ligand_discovery/remove_duplicate_motifs.cc://#include <protocols/motifs/FindMotifPositionsOnLigandHelper.cc>\r\nOnly in /home/benchmark/working_dir/commits:20414/include_cc_check: .test_did_not_run.log\r\n\nCompare(...): Marking as \"Script failed\" due to presense of .test_did_not_run.log or .test_got_timeout_kill.log file!\n", "state": "script failed" }, "interaction_graph_summary_metric": { "log": "", "state": "passed" }, "interface_energy": { "log": "", "state": "passed" }, "inv_kin_lig_loop_design": { "log": "", "state": "passed" }, "inverse_rotamer_remodel": { "log": "", "state": "passed" }, "iphold": { "log": "", "state": "passed" }, "jd2test_PDBIO": { "log": "", "state": "passed" }, "jd2test_PDBin_mmCIFout": { "log": "", "state": "passed" }, "jd2test_PDBin_mmCIFout_extra_data_separate": { "log": "", "state": "passed" }, "jd2test_mmCIFIO": { "log": "", "state": "passed" }, "jd2test_mmCIFin_PDBout": { "log": "", "state": "passed" }, "job_definition_script_vars": { "log": "", "state": "passed" }, "jrelax": { "log": "", "state": "passed" }, "jscore": { "log": "", "state": "passed" }, "kinemage_grid_output": { "log": "", "state": "passed" }, "kinematic_looprelax": { "log": "", "state": "passed" }, "ld_converter": { "log": "", "state": "passed" }, "ligand_database_io": { "log": "", "state": "passed" }, "ligand_dock_7cpa": { "log": "", "state": "passed" }, "ligand_dock_cholesterol": { "log": "", "state": "passed" }, "ligand_dock_ensemble": { "log": "", "state": "passed" }, "ligand_dock_grid": { "log": "", "state": "passed" }, "ligand_dock_script": { "log": "", "state": "passed" }, "ligand_motif_design": { "log": "", "state": "passed" }, "ligand_motif_discovery": { "log": "Brief Diff:\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_delta_-745722.318469_motifs_10_sigmotifs_6.pdb\r\nOnly in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_rep_5.200045_atr_-19.001764_delta_-21.724721_constr_6.287128.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_delta_-746512.248953_motifs_11_sigmotifs_7.pdb\r\nOnly in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_rep_5.346809_atr_-18.851113_delta_-21.657672_constr_0.245685.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: empty_WholeRatio_0.119936_SubRatio_0.645037.pdb\r\nFiles /home/benchmark/working_dir/main:62109/ligand_motif_discovery/flags and /home/benchmark/working_dir/commits:20414/ligand_motif_discovery/flags differ\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN85A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN85A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nFiles /home/benchmark/working_dir/main:62109/ligand_motif_discovery/log and /home/benchmark/working_dir/commits:20414/ligand_motif_discovery/log differ\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: TYR451A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: TYR451A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n\n\nFull Diff:\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_delta_-745722.318469_motifs_10_sigmotifs_6.pdb\r\nOnly in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_rep_5.200045_atr_-19.001764_delta_-21.724721_constr_6.287128.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_delta_-746512.248953_motifs_11_sigmotifs_7.pdb\r\nOnly in /home/benchmark/working_dir/main:62109/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_rep_5.346809_atr_-18.851113_delta_-21.657672_constr_0.245685.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: empty_WholeRatio_0.119936_SubRatio_0.645037.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62109/ligand_motif_discovery/flags /home/benchmark/working_dir/commits:20414/ligand_motif_discovery/flags\r\n0a1\r\n> #input empty receptor protein\r\n1a3,4\r\n> \r\n> #directory of ligand(s) to attempt to dock\r\n2a6,7\r\n> \r\n> #ligand motifs library\r\n3a9,10\r\n> \r\n> #index of residue(s) to dock ligands against\r\n4a12,13\r\n> \r\n> #minimum cutoffs for fa_atr, fa_rep, and combined fa_atr_rep to be under\r\n6a16,17\r\n> \r\n> #constrain coordinates\r\n7a19,39\r\n> \r\n> #optional flags for demonstrative purposes of extra features of app: \r\n> \r\n> #collecting motifs from good-placed ligands\r\n> -collect_motifs_from_placed_ligand true\r\n> #define important residues in the binding pocket that we want to see motifs collected against\r\n> #protocol notes which residues get motifs found against them\r\n> -significant_residues_for_motifs 447,450,419,134,86,423,451,85,62\r\n> \r\n> #space fill method\r\n> #define cube-shaped binding pocket about coordinate (coordinate corresponds to within 4s0v.pdb, shifts with script)\r\n> -binding_pocket_center_sf 54,6,53\r\n> -binding_pocket_radius_sf 7\r\n> #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)\r\n> -space_fill_cutoff_differential_score_sub 0.15\r\n> \r\n> #optional export of space fill matrices to PDB (only recommended for debugging and tuning cutoffs for binding pocket)\r\n> -output_space_fill_matrix_pdbs true\r\n> \r\n> #verbosity; using second-least verbose level\r\n> -motifs:verbose 2\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN85A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: GLN85A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62109/ligand_motif_discovery/log /home/benchmark/working_dir/commits:20414/ligand_motif_discovery/log\r\n19d18\r\n< LigandDiscoverySearch_get_motif_sublibrary_by_aa: Created motif sub-library for residue ASN with 24 motifs in it.\r\n20a20,25\r\n> apps.pilot.ligand_motifs: motif_pdb_output_path_: \r\n> apps.pilot.ligand_motifs: motif_file_output_: AllMattMotifs.motifs\r\n> apps.pilot.ligand_motifs: output_motifs_: 1\r\n> apps.pilot.ligand_motifs: output_motifs_as_pdb_: 1\r\n> LigandDiscoverySearch_out: Current anchor residue position: 423\r\n> LigandDiscoverySearch_get_motif_sublibrary_by_aa: Created motif sub-library for residue ASN with 24 motifs in it.\r\n43a49,62\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Creating space fill matrix. Dimensions of matrix are 88,53,113\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Total: 527032\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied: 63210\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Unoccupied: 463822\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied-Total Ratio: 0.119936\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: binding_pocket_dimensions: 7,7,7\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: binding_pocket_dimensions: 7,7,7\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Sub-region stats without placed region, bound by adjusted coordinates: x(47->61) y(19->33) z(74->88)\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Total: 3375\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied: 2177\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Unoccupied: 1198\r\n> LigandDiscoverySearch_create_protein_matrix_space_fill: Occupied-Total Ratio: 0.645037\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for empty_WholeRatio_0.119936_SubRatio_0.645037.pdb\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb empty_WholeRatio_0.119936_SubRatio_0.645037.pdb\r\n48,51c67,68\r\n< LigandDiscoverySearch_out: NBR_RADIUS of ligand is: 9.77457\r\n< LigandDiscoverySearch_out: Finding all atom trios\r\n< LigandDiscoverySearch_out: Looking through all atom trios\r\n< LigandDiscoverySearch_out: #trios = 104\r\n---\r\n> LigandDiscoverySearch_out: Finding all atom trios for this ligand\r\n> LigandDiscoverySearch_out: Number of unique atom trios in this ligand are: 104\r\n53,55d69\r\n< LigandDiscoverySearch_out: Trio is C9 N3 C13\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n61,63d74\r\n< LigandDiscoverySearch_out: Trio is C9 N3 C10\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n69,71d79\r\n< LigandDiscoverySearch_out: Trio is C9 C8 N1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n77,79d84\r\n< LigandDiscoverySearch_out: Trio is N3 C9 C8 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n85,87d89\r\n< LigandDiscoverySearch_out: Trio is N3 C13 C14\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n93,95d94\r\n< LigandDiscoverySearch_out: Trio is N3 C13 O2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n101,103d99\r\n< LigandDiscoverySearch_out: Trio is N3 C10 C23\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n109,111d104\r\n< LigandDiscoverySearch_out: Trio is N3 C10 C11\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n117,119d109\r\n< LigandDiscoverySearch_out: Trio is C13 N3 C9 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n125,127d114\r\n< LigandDiscoverySearch_out: Trio is C13 N3 C10\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n133,135d119\r\n< LigandDiscoverySearch_out: Trio is C13 C14 C15\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n141,143d124\r\n< LigandDiscoverySearch_out: Trio is C13 C14 C19\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n149,151d129\r\n< LigandDiscoverySearch_out: Trio is C14 C13 N3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n157,159d134\r\n< LigandDiscoverySearch_out: Trio is C14 C13 O2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n165,167d139\r\n< LigandDiscoverySearch_out: Trio is C14 C15 N4 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n173,176c145,147\r\n< LigandDiscoverySearch_out: Trio is C14 C15 C16\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n< 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\r\n---\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio16_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120970_SubRatio_0.803259.pdb\r\n> LigandDiscoverySearch_out: Made minipose of size 56\r\n182,184d152\r\n< LigandDiscoverySearch_out: Trio is C14 C19 C18\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n190,192d157\r\n< LigandDiscoverySearch_out: Trio is C15 C14 C13\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n198,200d162\r\n< LigandDiscoverySearch_out: Trio is C15 C14 C19\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n206,208d167\r\n< LigandDiscoverySearch_out: Trio is C15 N4 N5 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n214,216d172\r\n< LigandDiscoverySearch_out: Trio is C15 N4 N6 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n222,224c178,179\r\n< LigandDiscoverySearch_out: Trio is C15 C16 C17\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n---\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio22_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120911_SubRatio_0.793778.pdb\r\n226c181\r\n< LigandDiscoverySearch_out: # clashing cases for this trio = 1\r\n---\r\n> LigandDiscoverySearch_out: # clashing cases for this trio = 0\r\n228c183\r\n< LigandDiscoverySearch_out: Total cases for trio: 1\r\n---\r\n> LigandDiscoverySearch_out: Total cases for trio: 0\r\n230,232d184\r\n< LigandDiscoverySearch_out: Trio is N4 C15 C14\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n238,240d189\r\n< LigandDiscoverySearch_out: Trio is N4 C15 C16\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n246,248d194\r\n< LigandDiscoverySearch_out: Trio is N4 N5 C20\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n254,256d199\r\n< LigandDiscoverySearch_out: Trio is N4 N6 C21\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n262,264d204\r\n< LigandDiscoverySearch_out: Trio is N5 N4 C15\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n270,272d209\r\n< LigandDiscoverySearch_out: Trio is N5 N4 N6 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n278,280d214\r\n< LigandDiscoverySearch_out: Trio is N5 C20 C21\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n286,288d219\r\n< LigandDiscoverySearch_out: Trio is C20 N5 N4 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n294,296d224\r\n< LigandDiscoverySearch_out: Trio is C20 C21 N6 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n302,304d229\r\n< LigandDiscoverySearch_out: Trio is C21 C20 N5 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n310,312d234\r\n< LigandDiscoverySearch_out: Trio is C21 N6 N4 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n318,320d239\r\n< LigandDiscoverySearch_out: Trio is N6 N4 C15\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n326,328d244\r\n< LigandDiscoverySearch_out: Trio is N6 N4 N5 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n334,336c250,251\r\n< LigandDiscoverySearch_out: Trio is N6 C21 C20\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n---\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_WholeRatio_0.120947_SubRatio_0.802667.pdb\r\n341c256\r\n< LigandDiscoverySearch_out: Pre-move delta score = 109.803, fa_atr = -16.397, fa_rep = 163.157, coordinate_constraint = 0\r\n---\r\n> LigandDiscoverySearch_out: Pre-move delta score = -746893, fa_atr = -16.0527, fa_rep = 163.157, fa_atr_rep before = 6438.55\r\n350,352c265,1691\r\n< protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -815.271 -815.271\r\n< LigandDiscoverySearch_out: Post-dock delta score = -21.7247, fa_atr = -19.0018, fa_rep = 5.20004, coordinate_constraint = 6.28713\r\n< 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\r\n---\r\n> protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -1317.05 -1317.05\r\n> apps.pilot.ligand_motifs: in ligand splitter block, found my ligand, lig_pos is 479\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 1\r\n> apps.pilot.ligand_motifs: atom name is C9 \r\n> apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 1\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: atom_i: 1\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 17\r\n> apps.pilot.ligand_motifs: ATOM j: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 1\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 22\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 2\r\n> apps.pilot.ligand_motifs: atom name is N3 \r\n> apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 2, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 1\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 22\r\n> apps.pilot.ligand_motifs: ATOM j: 3 Name: C13\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 2, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 16, type is ONH2 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 16\r\n> apps.pilot.ligand_motifs: ATOM j: 17 Name: C10\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 2, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 18 Name: C23\r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 18, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 18\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 19\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 3\r\n> apps.pilot.ligand_motifs: atom name is C13\r\n> apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 1\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 3, type is COO \r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 17\r\n> apps.pilot.ligand_motifs: ATOM j: 4 Name: C14\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 3, type is COO \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM j: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 16, type is ONH2; 3, type is COO \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 4\r\n> apps.pilot.ligand_motifs: atom name is C14\r\n> apps.pilot.ligand_motifs: ATOM j: 3 Name: C13\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 4, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 16, type is ONH2 \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 16\r\n> apps.pilot.ligand_motifs: ATOM j: 5 Name: C15\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 11\r\n> apps.pilot.ligand_motifs: ATOM j: 14 Name: C19\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 14\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 13\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 5\r\n> apps.pilot.ligand_motifs: atom name is C15\r\n> apps.pilot.ligand_motifs: ATOM j: 4 Name: C14\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 5, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 7\r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 10\r\n> apps.pilot.ligand_motifs: ATOM j: 11 Name: C16\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 11\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 12\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 6\r\n> apps.pilot.ligand_motifs: atom name is N4 \r\n> apps.pilot.ligand_motifs: ATOM j: 5 Name: C15\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 6, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 11\r\n> apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 8, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 7\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 8\r\n> apps.pilot.ligand_motifs: ATOM j: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 9, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 10\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 9\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 7\r\n> apps.pilot.ligand_motifs: atom name is N5 \r\n> apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 7\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 7\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 10\r\n> apps.pilot.ligand_motifs: ATOM j: 8 Name: C20\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 9, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 7\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 8\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 9\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 8\r\n> apps.pilot.ligand_motifs: atom name is C20\r\n> apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 8\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 7\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 8, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 9 Name: C21\r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 8, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 8\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 9\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 10\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 9\r\n> apps.pilot.ligand_motifs: atom name is C21\r\n> apps.pilot.ligand_motifs: ATOM j: 8 Name: C20\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 9\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 8\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 7\r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 9, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 9\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 10\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 9, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 10\r\n> apps.pilot.ligand_motifs: atom name is N6 \r\n> apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 10\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 10\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 7\r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 9 Name: C21\r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 8, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 10\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 9\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 8\r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 11\r\n> apps.pilot.ligand_motifs: atom name is C16\r\n> apps.pilot.ligand_motifs: ATOM j: 5 Name: C15\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 11\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 11\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 12 Name: C17\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 11\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 12\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 13\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 12\r\n> apps.pilot.ligand_motifs: atom name is C17\r\n> apps.pilot.ligand_motifs: ATOM j: 11 Name: C16\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 12\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 11\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 13 Name: C18\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 12\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM k: 15 Name: C22\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 15, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 12\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 15\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 13\r\n> apps.pilot.ligand_motifs: atom name is C18\r\n> apps.pilot.ligand_motifs: ATOM j: 12 Name: C17\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 12, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 13\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 12\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 11\r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 12, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 14 Name: C19\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 13\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 14\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 15 Name: C22\r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 15, type is CH3; 13, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 14\r\n> apps.pilot.ligand_motifs: atom name is C19\r\n> apps.pilot.ligand_motifs: ATOM j: 4 Name: C14\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 13 Name: C18\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 12\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 15 Name: C22\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 15, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 15\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 15\r\n> apps.pilot.ligand_motifs: atom name is C22\r\n> apps.pilot.ligand_motifs: ATOM j: 13 Name: C18\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 15\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 12\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 15\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM k: 15 Name: C22\r\n> apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 15, type is CH3 \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 16\r\n> apps.pilot.ligand_motifs: atom name is O2 \r\n> apps.pilot.ligand_motifs: ATOM j: 3 Name: C13\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 16\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 16\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 16, type is ONH2 \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 17\r\n> apps.pilot.ligand_motifs: atom name is C10\r\n> apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 17\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 1\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 17\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: ATOM j: 18 Name: C23\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 18, type is CH3; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: ATOM j: 19 Name: C11\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 17\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 19\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 20\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 18\r\n> apps.pilot.ligand_motifs: atom name is C23\r\n> apps.pilot.ligand_motifs: ATOM j: 17 Name: C10\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 18\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 18 Name: C23\r\n> apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 18, type is CH3 \r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 18\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 19\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 19\r\n> apps.pilot.ligand_motifs: atom name is C11\r\n> apps.pilot.ligand_motifs: ATOM j: 17 Name: C10\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 19\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 18 Name: C23\r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 18, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 19\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 18\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 20 Name: C12\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 19\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 20\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 20\r\n> apps.pilot.ligand_motifs: atom name is C12\r\n> apps.pilot.ligand_motifs: ATOM j: 19 Name: C11\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: atom_i: 20\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 19\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 17\r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 20\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 22\r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 20\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 21\r\n> apps.pilot.ligand_motifs: atom name is N1 \r\n> apps.pilot.ligand_motifs: ATOM j: 20 Name: C12\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 20\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 19\r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 22\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 1\r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 22\r\n> apps.pilot.ligand_motifs: atom name is C8 \r\n> apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 22\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 1\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 22\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 20\r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 22\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 23\r\n> apps.pilot.ligand_motifs: atom name is C1 \r\n> apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 20\r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 22\r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 23, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 24\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM j: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 31\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 24\r\n> apps.pilot.ligand_motifs: atom name is O1 \r\n> apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 26, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 26\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 25\r\n> apps.pilot.ligand_motifs: atom name is C7 \r\n> apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 24\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 25, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 26\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 27\r\n> apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 26\r\n> apps.pilot.ligand_motifs: atom name is C6 \r\n> apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 26\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 26, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 26\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 26, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 28, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 26\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 27\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 28\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 27\r\n> apps.pilot.ligand_motifs: atom name is C5 \r\n> apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 26, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 27\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 26\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 26, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 27\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 32, type is Cl \r\n> apps.pilot.ligand_motifs: atom_i: 27\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 32\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 28\r\n> apps.pilot.ligand_motifs: atom name is C4 \r\n> apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 26, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 28\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 27\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 26\r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 28, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 28, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 28\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 29\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: ATOM j: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 32, type is Cl; 28, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 29\r\n> apps.pilot.ligand_motifs: atom name is C3 \r\n> apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 27\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 32, type is Cl \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 32\r\n> apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 30\r\n> apps.pilot.ligand_motifs: atom name is C2 \r\n> apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 26, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 26\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 28, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 29\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 28\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 31\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 30, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 31\r\n> apps.pilot.ligand_motifs: atom name is N2 \r\n> apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 32\r\n> apps.pilot.ligand_motifs: atom name is CL1 \r\n> apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 32\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 27\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 32\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 32, type is Cl \r\n> apps.pilot.ligand_motifs: Total 3 atoms in pruned indices list is: 52\r\n> apps.pilot.ligand_motifs: Total 3 atoms in unpruned indices list is: 104\r\n> apps.pilot.ligand_motifs: Residue 62 passed energy cut with pack score: -2.02364, hbond score: 0, for a total score of: -2.02364\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is THR\r\n> protocols.motifs.Motif: atom1 name is CH2\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is Cl\r\n> apps.pilot.ligand_motifs: 49: 27-28-32Writing THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 82 passed energy cut with pack score: -2.19921, hbond score: 0, for a total score of: -2.19921\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is PRO\r\n> protocols.motifs.Motif: atom1 name is Oaro\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is aroC\r\n> apps.pilot.ligand_motifs: 42: 24-25-30Writing PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 85 passed energy cut with pack score: -5.09566, hbond score: 0, for a total score of: -5.09566\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is GLN\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is aroC\r\n> apps.pilot.ligand_motifs: 26: 11-12-13Writing GLN85A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 86 passed energy cut with pack score: -1.25512, hbond score: 0, for a total score of: -1.25512\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is THR\r\n> protocols.motifs.Motif: atom1 name is CH2\r\n> protocols.motifs.Motif: atom2 name is Nhis\r\n> protocols.motifs.Motif: atom3 name is aroC\r\n> apps.pilot.ligand_motifs: 37: 22-21-23Writing THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 134 passed energy cut with pack score: -2.40702, hbond score: 0, for a total score of: -2.40702\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is GLN\r\n> protocols.motifs.Motif: atom1 name is CH2\r\n> protocols.motifs.Motif: atom2 name is CH2\r\n> protocols.motifs.Motif: atom3 name is Nhis\r\n> apps.pilot.ligand_motifs: 32: 19-20-21Writing GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 169 passed energy cut with pack score: -2.21725, hbond score: 0, for a total score of: -2.21725\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is PHE\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is Nhis\r\n> apps.pilot.ligand_motifs: 25: 8-9-10Writing PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 419 passed energy cut with pack score: -2.9698, hbond score: 0, for a total score of: -2.9698\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is ILE\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is Nhis\r\n> apps.pilot.ligand_motifs: 25: 8-9-10Writing ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 423 passed energy cut with pack score: -2.36611, hbond score: -0.647917, for a total score of: -3.01402\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is ASN\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is COO\r\n> protocols.motifs.Motif: atom3 name is ONH2\r\n> apps.pilot.ligand_motifs: 12: 4-3-16Writing ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 447 passed energy cut with pack score: -2.58553, hbond score: 0, for a total score of: -2.58553\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is HIS\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is CH3\r\n> apps.pilot.ligand_motifs: 29: 14-13-15Writing HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 450 passed energy cut with pack score: -1.20193, hbond score: 0, for a total score of: -1.20193\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 0 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Residue 451 passed energy cut with pack score: -1.24318, hbond score: 0, for a total score of: -1.24318\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is TYR\r\n> protocols.motifs.Motif: atom1 name is CH2\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is Cl\r\n> apps.pilot.ligand_motifs: 49: 27-28-32Writing TYR451A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Motif index contains: 1-2-3\r\n> apps.pilot.ligand_motifs: Motif index contains: 1-2-17\r\n> apps.pilot.ligand_motifs: Motif index contains: 1-22-21\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-1-22\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-3-4\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-3-16\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-17-18\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-17-19\r\n> apps.pilot.ligand_motifs: Motif index contains: 3-2-17\r\n> apps.pilot.ligand_motifs: Motif index contains: 3-4-5\r\n> apps.pilot.ligand_motifs: Motif index contains: 3-4-14\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-3-16\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-5-6\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-5-11\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-14-13\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-4-14\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-6-7\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-6-10\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-11-12\r\n> apps.pilot.ligand_motifs: Motif index contains: 6-5-11\r\n> apps.pilot.ligand_motifs: Motif index contains: 6-7-8\r\n> apps.pilot.ligand_motifs: Motif index contains: 6-10-9\r\n> apps.pilot.ligand_motifs: Motif index contains: 7-6-10\r\n> apps.pilot.ligand_motifs: Motif index contains: 7-8-9\r\n> apps.pilot.ligand_motifs: Motif index contains: 8-9-10\r\n> apps.pilot.ligand_motifs: Motif index contains: 11-12-13\r\n> apps.pilot.ligand_motifs: Motif index contains: 12-13-14\r\n> apps.pilot.ligand_motifs: Motif index contains: 12-13-15\r\n> apps.pilot.ligand_motifs: Motif index contains: 14-13-15\r\n> apps.pilot.ligand_motifs: Motif index contains: 17-19-20\r\n> apps.pilot.ligand_motifs: Motif index contains: 18-17-19\r\n> apps.pilot.ligand_motifs: Motif index contains: 19-20-21\r\n> apps.pilot.ligand_motifs: Motif index contains: 20-21-22\r\n> apps.pilot.ligand_motifs: Motif index contains: 20-21-23\r\n> apps.pilot.ligand_motifs: Motif index contains: 21-23-24\r\n> apps.pilot.ligand_motifs: Motif index contains: 21-23-31\r\n> apps.pilot.ligand_motifs: Motif index contains: 22-21-23\r\n> apps.pilot.ligand_motifs: Motif index contains: 23-24-25\r\n> apps.pilot.ligand_motifs: Motif index contains: 23-31-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 24-23-31\r\n> apps.pilot.ligand_motifs: Motif index contains: 24-25-26\r\n> apps.pilot.ligand_motifs: Motif index contains: 24-25-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 25-26-27\r\n> apps.pilot.ligand_motifs: Motif index contains: 25-30-29\r\n> apps.pilot.ligand_motifs: Motif index contains: 25-30-31\r\n> apps.pilot.ligand_motifs: Motif index contains: 26-25-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 26-27-28\r\n> apps.pilot.ligand_motifs: Motif index contains: 27-28-29\r\n> apps.pilot.ligand_motifs: Motif index contains: 27-28-32\r\n> apps.pilot.ligand_motifs: Motif index contains: 28-29-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 29-28-32\r\n> apps.pilot.ligand_motifs: Motif index contains: 29-30-31\r\n> LigandDiscoverySearch_out: Ligand placement created 10 total motifs\r\n> LigandDiscoverySearch_out: Ligand placement created motifs against significant residues: 447,419,134,86,423,85,\r\n> LigandDiscoverySearch_out: Ligand placement created 6 motifs for significant residues\r\n> LigandDiscoverySearch_out: Making pdb file for: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000_delta_-745722.318469_motifs_10_sigmotifs_6.pdb\r\n358,360d1696\r\n< LigandDiscoverySearch_out: Trio is C16 C15 C14\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n366,368d1701\r\n< LigandDiscoverySearch_out: Trio is C16 C15 N4 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n374,376d1706\r\n< LigandDiscoverySearch_out: Trio is C16 C17 C18\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n382,384d1711\r\n< LigandDiscoverySearch_out: Trio is C17 C16 C15\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n390,392d1716\r\n< LigandDiscoverySearch_out: Trio is C17 C18 C19\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n398,400d1721\r\n< LigandDiscoverySearch_out: Trio is C17 C18 C22\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n406,408d1726\r\n< LigandDiscoverySearch_out: Trio is C18 C17 C16\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n414,416d1731\r\n< LigandDiscoverySearch_out: Trio is C18 C19 C14\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n422,424d1736\r\n< LigandDiscoverySearch_out: Trio is C19 C14 C13\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n430,432c1742,1743\r\n< LigandDiscoverySearch_out: Trio is C19 C14 C15\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n---\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio46_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.776593.pdb\r\n434c1745\r\n< LigandDiscoverySearch_out: # clashing cases for this trio = 1\r\n---\r\n> LigandDiscoverySearch_out: # clashing cases for this trio = 0\r\n436c1747\r\n< LigandDiscoverySearch_out: Total cases for trio: 1\r\n---\r\n> LigandDiscoverySearch_out: Total cases for trio: 0\r\n438,440d1748\r\n< LigandDiscoverySearch_out: Trio is C19 C18 C17\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n446,448d1753\r\n< LigandDiscoverySearch_out: Trio is C19 C18 C22\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n454,456d1758\r\n< LigandDiscoverySearch_out: Trio is C22 C18 C17\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n462,464d1763\r\n< LigandDiscoverySearch_out: Trio is C22 C18 C19\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n470,472d1768\r\n< LigandDiscoverySearch_out: Trio is O2 C13 N3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n478,481c1774,1776\r\n< LigandDiscoverySearch_out: Trio is O2 C13 C14\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n< LigandDiscoverySearch_out: Pre-move delta score = -19.2048, fa_atr = -18.8845, fa_rep = 8.53383, coordinate_constraint = 0\r\n---\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_WholeRatio_0.120987_SubRatio_0.801185.pdb\r\n> LigandDiscoverySearch_out: Pre-move delta score = -747022, fa_atr = -18.0683, fa_rep = 8.77181, fa_atr_rep before = 6300.92\r\n489,491c1784,3211\r\n< protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -815.681 -815.681\r\n< LigandDiscoverySearch_out: Post-dock delta score = -21.6577, fa_atr = -18.8511, fa_rep = 5.34681, coordinate_constraint = 0.245685\r\n< 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\r\n---\r\n> protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -1321 -1321\r\n> apps.pilot.ligand_motifs: in ligand splitter block, found my ligand, lig_pos is 479\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 1\r\n> apps.pilot.ligand_motifs: atom name is C9 \r\n> apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 1\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 2, type is Npro; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: atom_i: 1\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 17\r\n> apps.pilot.ligand_motifs: ATOM j: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 1, type is CH2; 22, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 1\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 22\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 2\r\n> apps.pilot.ligand_motifs: atom name is N3 \r\n> apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 2, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 1, type is CH2; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 1\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 22\r\n> apps.pilot.ligand_motifs: ATOM j: 3 Name: C13\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 2, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 3, type is COO; 16, type is ONH2 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 16\r\n> apps.pilot.ligand_motifs: ATOM j: 17 Name: C10\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 2, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 18 Name: C23\r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 18, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 18\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 2, type is Npro; 17, type is CH1; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 2\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 19\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 3\r\n> apps.pilot.ligand_motifs: atom name is C13\r\n> apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 1\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 3, type is COO \r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 2, type is Npro; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 17\r\n> apps.pilot.ligand_motifs: ATOM j: 4 Name: C14\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 3, type is COO \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 4, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 3\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM j: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 3, type is COO; 16, type is ONH2; 3, type is COO \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 4\r\n> apps.pilot.ligand_motifs: atom name is C14\r\n> apps.pilot.ligand_motifs: ATOM j: 3 Name: C13\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 4, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 3, type is COO; 16, type is ONH2 \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 16\r\n> apps.pilot.ligand_motifs: ATOM j: 5 Name: C15\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 5, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 11\r\n> apps.pilot.ligand_motifs: ATOM j: 14 Name: C19\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 4, type is aroC; 14, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 4\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 14\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 13\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 5\r\n> apps.pilot.ligand_motifs: atom name is C15\r\n> apps.pilot.ligand_motifs: ATOM j: 4 Name: C14\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 4, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 5, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 7\r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 6, type is Npro; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 10\r\n> apps.pilot.ligand_motifs: ATOM j: 11 Name: C16\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 5, type is aroC; 11, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 5\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 11\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 12\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 6\r\n> apps.pilot.ligand_motifs: atom name is N4 \r\n> apps.pilot.ligand_motifs: ATOM j: 5 Name: C15\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 6, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 5, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 11\r\n> apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 7, type is Nhis; 8, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 7\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 8\r\n> apps.pilot.ligand_motifs: ATOM j: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 6, type is Npro; 10, type is Nhis; 9, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 6\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 10\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 9\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 7\r\n> apps.pilot.ligand_motifs: atom name is N5 \r\n> apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 7\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 6, type is Npro; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 7\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 10\r\n> apps.pilot.ligand_motifs: ATOM j: 8 Name: C20\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 7, type is Nhis; 8, type is aroC; 9, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 7\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 8\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 9\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 8\r\n> apps.pilot.ligand_motifs: atom name is C20\r\n> apps.pilot.ligand_motifs: ATOM j: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 8\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 7\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 7, type is Nhis; 8, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 9 Name: C21\r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 8, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 8, type is aroC; 9, type is aroC; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 8\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 9\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 10\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 9\r\n> apps.pilot.ligand_motifs: atom name is C21\r\n> apps.pilot.ligand_motifs: ATOM j: 8 Name: C20\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 9\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 8\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 7\r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 8, type is aroC; 9, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 9\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 10\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 9 Name: C21\r\n> apps.pilot.ligand_motifs: Connected triplet is: 9, type is aroC; 10, type is Nhis; 9, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 10\r\n> apps.pilot.ligand_motifs: atom name is N6 \r\n> apps.pilot.ligand_motifs: ATOM j: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 10\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 7 Name: N5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 7, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 10\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 6\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 7\r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 6, type is Npro; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 9 Name: C21\r\n> apps.pilot.ligand_motifs: ATOM k: 8 Name: C20\r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 8, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 10\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 9\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 8\r\n> apps.pilot.ligand_motifs: ATOM k: 10 Name: N6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 10, type is Nhis; 9, type is aroC; 10, type is Nhis \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 11\r\n> apps.pilot.ligand_motifs: atom name is C16\r\n> apps.pilot.ligand_motifs: ATOM j: 5 Name: C15\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 11\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 6 Name: N4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 6, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 11\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 5\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 6\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 5, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 12 Name: C17\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 11, type is aroC; 12, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 11\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 12\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 13\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 12\r\n> apps.pilot.ligand_motifs: atom name is C17\r\n> apps.pilot.ligand_motifs: ATOM j: 11 Name: C16\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 12\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 11\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 11, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 13 Name: C18\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 12\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM k: 15 Name: C22\r\n> apps.pilot.ligand_motifs: Connected triplet is: 12, type is aroC; 13, type is aroC; 15, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 12\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 15\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 13\r\n> apps.pilot.ligand_motifs: atom name is C18\r\n> apps.pilot.ligand_motifs: ATOM j: 12 Name: C17\r\n> apps.pilot.ligand_motifs: ATOM k: 11 Name: C16\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 12, type is aroC; 11, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 13\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 12\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 11\r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 12, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 14 Name: C19\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 13\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 14\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 14, type is aroC; 13, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 15 Name: C22\r\n> apps.pilot.ligand_motifs: ATOM k: 13 Name: C18\r\n> apps.pilot.ligand_motifs: Connected triplet is: 13, type is aroC; 15, type is CH3; 13, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 14\r\n> apps.pilot.ligand_motifs: atom name is C19\r\n> apps.pilot.ligand_motifs: ATOM j: 4 Name: C14\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 5 Name: C15\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 5, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 4\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 5\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 4, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 13 Name: C18\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 12\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 15 Name: C22\r\n> apps.pilot.ligand_motifs: Connected triplet is: 14, type is aroC; 13, type is aroC; 15, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 14\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 15\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 15\r\n> apps.pilot.ligand_motifs: atom name is C22\r\n> apps.pilot.ligand_motifs: ATOM j: 13 Name: C18\r\n> apps.pilot.ligand_motifs: ATOM k: 12 Name: C17\r\n> apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 12, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 15\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 12\r\n> apps.pilot.ligand_motifs: ATOM k: 14 Name: C19\r\n> apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 14, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 15\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 13\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 14\r\n> apps.pilot.ligand_motifs: ATOM k: 15 Name: C22\r\n> apps.pilot.ligand_motifs: Connected triplet is: 15, type is CH3; 13, type is aroC; 15, type is CH3 \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 16\r\n> apps.pilot.ligand_motifs: atom name is O2 \r\n> apps.pilot.ligand_motifs: ATOM j: 3 Name: C13\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 16\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 4 Name: C14\r\n> apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 4, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 16\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 3\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 4\r\n> apps.pilot.ligand_motifs: ATOM k: 16 Name: O2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 16, type is ONH2; 3, type is COO; 16, type is ONH2 \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 17\r\n> apps.pilot.ligand_motifs: atom name is C10\r\n> apps.pilot.ligand_motifs: ATOM j: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 17\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 1\r\n> apps.pilot.ligand_motifs: ATOM k: 3 Name: C13\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 3, type is COO \r\n> apps.pilot.ligand_motifs: atom_i: 17\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 2\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 3\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 2, type is Npro; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: ATOM j: 18 Name: C23\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 18, type is CH3; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: ATOM j: 19 Name: C11\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 17, type is CH1; 19, type is CH2; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 17\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 19\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 20\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 18\r\n> apps.pilot.ligand_motifs: atom name is C23\r\n> apps.pilot.ligand_motifs: ATOM j: 17 Name: C10\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 18\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 18 Name: C23\r\n> apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 18, type is CH3 \r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 18, type is CH3; 17, type is CH1; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 18\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 19\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 19\r\n> apps.pilot.ligand_motifs: atom name is C11\r\n> apps.pilot.ligand_motifs: ATOM j: 17 Name: C10\r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 19\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 18 Name: C23\r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 18, type is CH3 \r\n> apps.pilot.ligand_motifs: atom_i: 19\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 17\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 18\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 17, type is CH1; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 20 Name: C12\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 19, type is CH2; 20, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 19\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 20\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 20\r\n> apps.pilot.ligand_motifs: atom name is C12\r\n> apps.pilot.ligand_motifs: ATOM j: 19 Name: C11\r\n> apps.pilot.ligand_motifs: ATOM k: 17 Name: C10\r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 17, type is CH1 \r\n> apps.pilot.ligand_motifs: atom_i: 20\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 19\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 17\r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 19, type is CH2; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 20\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 22\r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 20, type is CH2; 21, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 20\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 21\r\n> apps.pilot.ligand_motifs: atom name is N1 \r\n> apps.pilot.ligand_motifs: ATOM j: 20 Name: C12\r\n> apps.pilot.ligand_motifs: ATOM k: 19 Name: C11\r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 19, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 20\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 19\r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 20, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: ATOM k: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 1, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 22\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 1\r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 22, type is CH2; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 21, type is Nhis; 23, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 21\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 22\r\n> apps.pilot.ligand_motifs: atom name is C8 \r\n> apps.pilot.ligand_motifs: ATOM j: 1 Name: C9 \r\n> apps.pilot.ligand_motifs: ATOM k: 2 Name: N3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 2, type is Npro \r\n> apps.pilot.ligand_motifs: atom_i: 22\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 1\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 2\r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 1, type is CH2; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 22\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 20\r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 22, type is CH2; 21, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 22\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 23\r\n> apps.pilot.ligand_motifs: atom name is C1 \r\n> apps.pilot.ligand_motifs: ATOM j: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: ATOM k: 20 Name: C12\r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 20, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 20\r\n> apps.pilot.ligand_motifs: ATOM k: 22 Name: C8 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 22, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 21\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 22\r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 21, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 23, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 24, type is Oaro; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 24\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM j: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 23, type is aroC; 31, type is Nhis; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 23\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 31\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 24\r\n> apps.pilot.ligand_motifs: atom name is O1 \r\n> apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 23, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 26, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 26\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 24, type is Oaro; 25, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 24\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 25\r\n> apps.pilot.ligand_motifs: atom name is C7 \r\n> apps.pilot.ligand_motifs: ATOM j: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 24\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 24, type is Oaro; 25, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 26, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 26\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 27\r\n> apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 25, type is aroC; 30, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 25\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 26\r\n> apps.pilot.ligand_motifs: atom name is C6 \r\n> apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 26\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 26, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 25, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 26\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 26, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 26, type is aroC; 27, type is CH2; 28, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 26\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 27\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 28\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 27\r\n> apps.pilot.ligand_motifs: atom name is C5 \r\n> apps.pilot.ligand_motifs: ATOM j: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 26, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 27\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 26\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 26, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 27\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 27, type is CH2; 28, type is aroC; 32, type is Cl \r\n> apps.pilot.ligand_motifs: atom_i: 27\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 32\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 28\r\n> apps.pilot.ligand_motifs: atom name is C4 \r\n> apps.pilot.ligand_motifs: ATOM j: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 26, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 28\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 27\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 26\r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 27, type is CH2; 28, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 28, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 29, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 28\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 29\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 30\r\n> apps.pilot.ligand_motifs: ATOM j: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 28, type is aroC; 32, type is Cl; 28, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 29\r\n> apps.pilot.ligand_motifs: atom name is C3 \r\n> apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 27\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 28, type is aroC; 32, type is Cl \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 32\r\n> apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 29, type is aroC; 30, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 29\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 31\r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 30\r\n> apps.pilot.ligand_motifs: atom name is C2 \r\n> apps.pilot.ligand_motifs: ATOM j: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 26 Name: C6 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 26, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 25\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 26\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 25, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: ATOM k: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 28, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 29\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 28\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 29, type is aroC; 30, type is aroC \r\n> apps.pilot.ligand_motifs: ATOM j: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: ATOM k: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 23, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 30\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 31\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 23\r\n> apps.pilot.ligand_motifs: ATOM k: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 30, type is aroC; 31, type is Nhis; 30, type is aroC \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 31\r\n> apps.pilot.ligand_motifs: atom name is N2 \r\n> apps.pilot.ligand_motifs: ATOM j: 23 Name: C1 \r\n> apps.pilot.ligand_motifs: ATOM k: 21 Name: N1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 21, type is Nhis \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 21\r\n> apps.pilot.ligand_motifs: ATOM k: 24 Name: O1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 24, type is Oaro \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 23\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 24\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 23, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: ATOM j: 30 Name: C2 \r\n> apps.pilot.ligand_motifs: ATOM k: 25 Name: C7 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 25, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 25\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 31\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 30\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 31 Name: N2 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 31, type is Nhis; 30, type is aroC; 31, type is Nhis \r\n> apps.pilot.ligand_motifs: in atom iterate block, atom num is 32\r\n> apps.pilot.ligand_motifs: atom name is CL1 \r\n> apps.pilot.ligand_motifs: ATOM j: 28 Name: C4 \r\n> apps.pilot.ligand_motifs: ATOM k: 27 Name: C5 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 27, type is CH2 \r\n> apps.pilot.ligand_motifs: atom_i: 32\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 27\r\n> apps.pilot.ligand_motifs: ATOM k: 29 Name: C3 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 29, type is aroC \r\n> apps.pilot.ligand_motifs: atom_i: 32\r\n> apps.pilot.ligand_motifs: atom_i to atom_j: 28\r\n> apps.pilot.ligand_motifs: atom_j to atom_k: 29\r\n> apps.pilot.ligand_motifs: ATOM k: 32 Name: CL1 \r\n> apps.pilot.ligand_motifs: Connected triplet is: 32, type is Cl; 28, type is aroC; 32, type is Cl \r\n> apps.pilot.ligand_motifs: Total 3 atoms in pruned indices list is: 52\r\n> apps.pilot.ligand_motifs: Total 3 atoms in unpruned indices list is: 104\r\n> apps.pilot.ligand_motifs: Residue 62 passed energy cut with pack score: -1.98433, hbond score: 0, for a total score of: -1.98433\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is THR\r\n> protocols.motifs.Motif: atom1 name is CH2\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is Cl\r\n> apps.pilot.ligand_motifs: 49: 27-28-32Writing THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 82 passed energy cut with pack score: -2.05558, hbond score: 0, for a total score of: -2.05558\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is PRO\r\n> protocols.motifs.Motif: atom1 name is Oaro\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is aroC\r\n> apps.pilot.ligand_motifs: 42: 24-25-30Writing PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 85 passed energy cut with pack score: -5.15506, hbond score: 0, for a total score of: -5.15506\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is GLN\r\n> protocols.motifs.Motif: atom1 name is Oaro\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is aroC\r\n> apps.pilot.ligand_motifs: 42: 24-25-30Writing GLN85A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 86 passed energy cut with pack score: -1.19103, hbond score: 0, for a total score of: -1.19103\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is THR\r\n> protocols.motifs.Motif: atom1 name is CH2\r\n> protocols.motifs.Motif: atom2 name is Nhis\r\n> protocols.motifs.Motif: atom3 name is aroC\r\n> apps.pilot.ligand_motifs: 37: 22-21-23Writing THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 134 passed energy cut with pack score: -2.10855, hbond score: 0, for a total score of: -2.10855\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is GLN\r\n> protocols.motifs.Motif: atom1 name is CH2\r\n> protocols.motifs.Motif: atom2 name is CH2\r\n> protocols.motifs.Motif: atom3 name is Nhis\r\n> apps.pilot.ligand_motifs: 32: 19-20-21Writing GLN134A_Z0_Ligatoms_19_20_21_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 169 passed energy cut with pack score: -2.07337, hbond score: 0, for a total score of: -2.07337\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is PHE\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is Nhis\r\n> apps.pilot.ligand_motifs: 25: 8-9-10Writing PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 419 passed energy cut with pack score: -3.38347, hbond score: 0, for a total score of: -3.38347\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is ILE\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is Nhis\r\n> apps.pilot.ligand_motifs: 25: 8-9-10Writing ILE419A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 423 passed energy cut with pack score: -2.56191, hbond score: -0.723783, for a total score of: -3.28569\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is ASN\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is COO\r\n> protocols.motifs.Motif: atom3 name is ONH2\r\n> apps.pilot.ligand_motifs: 12: 4-3-16Writing ASN423A_Z0_Ligatoms_4_3_16_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 447 passed energy cut with pack score: -2.68859, hbond score: 0, for a total score of: -2.68859\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is HIS\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is CH3\r\n> apps.pilot.ligand_motifs: 29: 14-13-15Writing HIS447A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 450 passed energy cut with pack score: -1.42441, hbond score: 0, for a total score of: -1.42441\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is VAL\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is aroC\r\n> apps.pilot.ligand_motifs: 26: 11-12-13Writing VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Residue 451 passed energy cut with pack score: -1.33438, hbond score: 0, for a total score of: -1.33438\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Skipping motif whose closest atom-atom distance is no closer than 5.0 angstroms\r\n> apps.pilot.ligand_motifs: Top triplets contains 1 items.\r\n> apps.pilot.ligand_motifs: Top triplets are: Size of top_triplets: 1\r\n> apps.pilot.ligand_motifs: Size of this_triplet: 3\r\n> protocols.motifs.Motif: Res1 name is TYR\r\n> protocols.motifs.Motif: atom1 name is aroC\r\n> protocols.motifs.Motif: atom2 name is aroC\r\n> protocols.motifs.Motif: atom3 name is CH3\r\n> apps.pilot.ligand_motifs: 29: 14-13-15Writing TYR451A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n> apps.pilot.ligand_motifs: Motif index contains: 1-2-3\r\n> apps.pilot.ligand_motifs: Motif index contains: 1-2-17\r\n> apps.pilot.ligand_motifs: Motif index contains: 1-22-21\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-1-22\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-3-4\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-3-16\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-17-18\r\n> apps.pilot.ligand_motifs: Motif index contains: 2-17-19\r\n> apps.pilot.ligand_motifs: Motif index contains: 3-2-17\r\n> apps.pilot.ligand_motifs: Motif index contains: 3-4-5\r\n> apps.pilot.ligand_motifs: Motif index contains: 3-4-14\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-3-16\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-5-6\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-5-11\r\n> apps.pilot.ligand_motifs: Motif index contains: 4-14-13\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-4-14\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-6-7\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-6-10\r\n> apps.pilot.ligand_motifs: Motif index contains: 5-11-12\r\n> apps.pilot.ligand_motifs: Motif index contains: 6-5-11\r\n> apps.pilot.ligand_motifs: Motif index contains: 6-7-8\r\n> apps.pilot.ligand_motifs: Motif index contains: 6-10-9\r\n> apps.pilot.ligand_motifs: Motif index contains: 7-6-10\r\n> apps.pilot.ligand_motifs: Motif index contains: 7-8-9\r\n> apps.pilot.ligand_motifs: Motif index contains: 8-9-10\r\n> apps.pilot.ligand_motifs: Motif index contains: 11-12-13\r\n> apps.pilot.ligand_motifs: Motif index contains: 12-13-14\r\n> apps.pilot.ligand_motifs: Motif index contains: 12-13-15\r\n> apps.pilot.ligand_motifs: Motif index contains: 14-13-15\r\n> apps.pilot.ligand_motifs: Motif index contains: 17-19-20\r\n> apps.pilot.ligand_motifs: Motif index contains: 18-17-19\r\n> apps.pilot.ligand_motifs: Motif index contains: 19-20-21\r\n> apps.pilot.ligand_motifs: Motif index contains: 20-21-22\r\n> apps.pilot.ligand_motifs: Motif index contains: 20-21-23\r\n> apps.pilot.ligand_motifs: Motif index contains: 21-23-24\r\n> apps.pilot.ligand_motifs: Motif index contains: 21-23-31\r\n> apps.pilot.ligand_motifs: Motif index contains: 22-21-23\r\n> apps.pilot.ligand_motifs: Motif index contains: 23-24-25\r\n> apps.pilot.ligand_motifs: Motif index contains: 23-31-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 24-23-31\r\n> apps.pilot.ligand_motifs: Motif index contains: 24-25-26\r\n> apps.pilot.ligand_motifs: Motif index contains: 24-25-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 25-26-27\r\n> apps.pilot.ligand_motifs: Motif index contains: 25-30-29\r\n> apps.pilot.ligand_motifs: Motif index contains: 25-30-31\r\n> apps.pilot.ligand_motifs: Motif index contains: 26-25-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 26-27-28\r\n> apps.pilot.ligand_motifs: Motif index contains: 27-28-29\r\n> apps.pilot.ligand_motifs: Motif index contains: 27-28-32\r\n> apps.pilot.ligand_motifs: Motif index contains: 28-29-30\r\n> apps.pilot.ligand_motifs: Motif index contains: 29-28-32\r\n> apps.pilot.ligand_motifs: Motif index contains: 29-30-31\r\n> LigandDiscoverySearch_out: Ligand placement created 11 total motifs\r\n> LigandDiscoverySearch_out: Ligand placement created motifs against significant residues: 447,450,419,134,86,423,85,\r\n> LigandDiscoverySearch_out: Ligand placement created 7 motifs for significant residues\r\n> LigandDiscoverySearch_out: Making pdb file for: 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000_delta_-746512.248953_motifs_11_sigmotifs_7.pdb\r\n497,499d3216\r\n< LigandDiscoverySearch_out: Trio is C10 N3 C9 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n505,507d3221\r\n< LigandDiscoverySearch_out: Trio is C10 N3 C13\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n513,515d3226\r\n< LigandDiscoverySearch_out: Trio is C10 C11 C12\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n521,523d3231\r\n< LigandDiscoverySearch_out: Trio is C23 C10 N3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n529,531d3236\r\n< LigandDiscoverySearch_out: Trio is C23 C10 C11\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n537,539d3241\r\n< LigandDiscoverySearch_out: Trio is C11 C10 N3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n545,547d3246\r\n< LigandDiscoverySearch_out: Trio is C11 C10 C23\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n553,555d3251\r\n< LigandDiscoverySearch_out: Trio is C11 C12 N1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n561,563d3256\r\n< LigandDiscoverySearch_out: Trio is C12 C11 C10\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n569,571d3261\r\n< LigandDiscoverySearch_out: Trio is C12 N1 C8 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n577,579d3266\r\n< LigandDiscoverySearch_out: Trio is C12 N1 C1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n585,587d3271\r\n< LigandDiscoverySearch_out: Trio is N1 C12 C11\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n593,595d3276\r\n< LigandDiscoverySearch_out: Trio is N1 C8 C9 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n601,603d3281\r\n< LigandDiscoverySearch_out: Trio is N1 C1 O1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n609,611d3286\r\n< LigandDiscoverySearch_out: Trio is N1 C1 N2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n617,619d3291\r\n< LigandDiscoverySearch_out: Trio is C8 C9 N3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n625,627d3296\r\n< LigandDiscoverySearch_out: Trio is C8 N1 C12\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n633,635d3301\r\n< LigandDiscoverySearch_out: Trio is C8 N1 C1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n641,643d3306\r\n< LigandDiscoverySearch_out: Trio is C1 N1 C12\r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n649,651d3311\r\n< LigandDiscoverySearch_out: Trio is C1 N1 C8 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n657,659d3316\r\n< LigandDiscoverySearch_out: Trio is C1 O1 C7 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n665,667d3321\r\n< LigandDiscoverySearch_out: Trio is C1 N2 C2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n673,675d3326\r\n< LigandDiscoverySearch_out: Trio is O1 C1 N1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n681,683d3331\r\n< LigandDiscoverySearch_out: Trio is O1 C1 N2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n689,691d3336\r\n< LigandDiscoverySearch_out: Trio is O1 C7 C6 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n697,699d3341\r\n< LigandDiscoverySearch_out: Trio is O1 C7 C2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n705,707d3346\r\n< LigandDiscoverySearch_out: Trio is C7 O1 C1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n713,715d3351\r\n< LigandDiscoverySearch_out: Trio is C7 C6 C5 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n721,723d3356\r\n< LigandDiscoverySearch_out: Trio is C7 C2 C3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n729,731d3361\r\n< LigandDiscoverySearch_out: Trio is C7 C2 N2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n737,739d3366\r\n< LigandDiscoverySearch_out: Trio is C6 C7 O1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n745,747d3371\r\n< LigandDiscoverySearch_out: Trio is C6 C7 C2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n753,755d3376\r\n< LigandDiscoverySearch_out: Trio is C6 C5 C4 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n761,763d3381\r\n< LigandDiscoverySearch_out: Trio is C5 C6 C7 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n769,771d3386\r\n< LigandDiscoverySearch_out: Trio is C5 C4 C3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n777,779d3391\r\n< LigandDiscoverySearch_out: Trio is C5 C4 CL1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n785,787d3396\r\n< LigandDiscoverySearch_out: Trio is C4 C5 C6 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n793,795d3401\r\n< LigandDiscoverySearch_out: Trio is C4 C3 C2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n801,803d3406\r\n< LigandDiscoverySearch_out: Trio is C3 C4 C5 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n809,811d3411\r\n< LigandDiscoverySearch_out: Trio is C3 C4 CL1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n817,819d3416\r\n< LigandDiscoverySearch_out: Trio is C3 C2 C7 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n825,827d3421\r\n< LigandDiscoverySearch_out: Trio is C3 C2 N2 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n833,835d3426\r\n< LigandDiscoverySearch_out: Trio is C2 C7 O1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n841,843d3431\r\n< LigandDiscoverySearch_out: Trio is C2 C7 C6 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n849,851c3437,3438\r\n< LigandDiscoverySearch_out: Trio is C2 C3 C4 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n---\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Preparing to make visualization pose for 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb\r\n> LigandDiscoverySearch_export_space_fill_matrix_as_C_H_O_N_pdb: Making viualization pdb 4s0v_receptor_only_ResPos_423_ResID_ASN_Trio97_suv_motif_5z6y_BF6.pdb ASN121 BF6 Packing score: -5.020643 Hbond score: 0.000000_WholeRatio_0.120951_SubRatio_0.802667.pdb\r\n857,859d3443\r\n< LigandDiscoverySearch_out: Trio is C2 N2 C1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n865,867d3448\r\n< LigandDiscoverySearch_out: Trio is N2 C1 N1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n873,875d3453\r\n< LigandDiscoverySearch_out: Trio is N2 C1 O1 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n881,883d3458\r\n< LigandDiscoverySearch_out: Trio is N2 C2 C7 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n889,891d3463\r\n< LigandDiscoverySearch_out: Trio is N2 C2 C3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n897,899d3468\r\n< LigandDiscoverySearch_out: Trio is CL1 C4 C5 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n905,907d3473\r\n< LigandDiscoverySearch_out: Trio is CL1 C4 C3 \r\n< LigandDiscoverySearch_out: Looking through all motifs\r\n< LigandDiscoverySearch_out: #motifs = 24\r\n914c3480\r\n< LigandDiscoverySearch_out: Total clashing attempts for ligand is 4\r\n---\r\n> LigandDiscoverySearch_out: Total clashing attempts for ligand is 2\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PHE169A_Z0_Ligatoms_8_9_10_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: PRO82A_Z0_Ligatoms_24_25_30_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR62A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: THR86A_Z0_Ligatoms_22_21_23_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: TYR451A_Z0_Ligatoms_14_13_15_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: TYR451A_Z0_Ligatoms_27_28_32_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio36_suv_motif_6hq4_CMP.pdb ASN113 CMP Packing score: -1.226982 Hbond score: 0.000000.pdb\r\nOnly in /home/benchmark/working_dir/commits:20414/ligand_motif_discovery: VAL450A_Z0_Ligatoms_11_12_13_^_4s0v_receptor_only_ResPos_423_ResID_ASN_Trio52_suv_motif_4s0v_SUV.pdb ASN324 SUV Packing score: -2.429506 Hbond score: 0.000000.pdb\r\n", "state": "failed" }, "ligand_motif_identification": { "log": "", "state": "passed" }, "ligand_water_docking": { "log": "", "state": "passed" }, "longest_continuous_polar_segment_filter": { "log": "", "state": "passed" }, "loop_creation": { "log": "", "state": "passed" }, "loop_grower_N_term_symm": { "log": "", "state": "passed" }, "loop_hash": { "log": "", "state": "passed" }, "loop_modeling": { "log": "", "state": "passed" }, "make_and_perturb_bundle_multirepeat": { "log": "", "state": "passed" }, "make_exemplar": { "log": "", "state": "passed" }, "make_mainchain_potential": { "log": "", "state": "passed" }, "make_mainchain_potential_symm": { "log": "", "state": "passed" }, "make_mainchain_potential_symm_preproline": { "log": "", "state": "passed" }, "make_rot_lib": { "log": "", "state": "passed" }, "make_symmdef_file": { "log": "", "state": "passed" }, "match_1c2t": { "log": "", "state": "passed" }, "match_1n9l": { "log": "", "state": "passed" }, "match_6cpa": { "log": "", "state": "passed" }, "match_xml": { "log": "", "state": "passed" }, "measure_lcaa_radii": { "log": "", "state": "passed" }, "membrane_abinitio": { "log": "", "state": "passed" }, "membrane_relax": { "log": "", "state": "passed" }, "membrane_relax_hbond": { "log": "", "state": "passed" }, "metal_setup": { "log": "", "state": "passed" }, "metalloprotein_abrelax": { "log": "", "state": "passed" }, "metalloprotein_broker": { "log": "", "state": "passed" }, "metropolis_hastings": { "log": "", "state": "passed" }, "mf_fixbb_des": { "log": "", "state": "passed" }, "mf_fixbb_sc": { "log": "", "state": "passed" }, "mf_flexbb_sc": { "log": "", "state": "passed" }, "mg_modeler": { "log": "", "state": "passed" }, "mg_modeler_lores": { "log": "", "state": "passed" }, "mhc_epitope": { "log": "", "state": "passed" }, "mhc_epitope_nmer_preload": { "log": "", "state": "passed" }, "min_pack_min": { "log": "", "state": "passed" }, "minimize_6Dloopclose": { "log": "", "state": "passed" }, "minimize_with_elec_dens": { "log": "", "state": "passed" }, "mirror_symm": { "log": "", "state": "passed" }, "mixed_monte_carlo": { "log": "", "state": "passed" }, "mm_params": { "log": "", "state": "passed" }, "mmtfIO_score_test": { "log": "", "state": "passed" }, "molfile_to_params": { "log": "", "state": "passed" }, "molfile_to_params_polymer": { "log": "", "state": "passed" }, "motif_dna_packer_design": { "log": "", "state": "passed" }, "motif_extraction": { "log": "", "state": "passed" }, "motif_score_filter": { "log": "", "state": "passed" }, "mp_dock": { "log": "", "state": "passed" }, "mp_dock_ensemble": { "log": "", "state": "passed" }, "mp_dock_prepack": { "log": "", "state": "passed" }, "mp_dock_setup": { "log": "", "state": "passed" }, "mp_domain_assembly": { "log": "", "state": "passed" }, "mp_domain_assembly_FtsQ": { "log": "", "state": "passed" }, "mp_find_interface": { "log": "", "state": "passed" }, "mp_interface_statistics": { "log": "", "state": "passed" }, "mp_ligand_interface": { "log": "", "state": "passed" }, "mp_loadtime": { "log": "", "state": "passed" }, "mp_mutate_relax": { "log": "", "state": "passed" }, "mp_mutate_repack": { "log": "", "state": "passed" }, "mp_quick_relax": { "log": "", "state": "passed" }, "mp_quick_relax_ref2015_memb": { "log": "", "state": "passed" }, "mp_range_relax": { "log": "", "state": "passed" }, "mp_relax": { "log": "", "state": "passed" }, "mp_relax_w_ligand": { "log": "", "state": "passed" }, "mp_score_jd2": { "log": "", "state": "passed" }, "mp_span_ang_ref2015_memb": { "log": "", "state": "passed" }, "mp_span_from_pdb": { "log": "", "state": "passed" }, "mp_symdock": { "log": "", "state": "passed" }, "mp_symmetry_load": { "log": "", "state": "passed" }, "mp_transform": { "log": "", "state": "passed" }, "mp_transform_optimize": { "log": "", "state": "passed" }, "mp_vis_emb": { "log": "", "state": "passed" }, "mpi_multistate_design": { "log": "", "state": "passed" }, "mpi_simple_cycpep_predict": { "log": "", "state": "passed" }, "mpi_simple_cycpep_predict_4level": { "log": "", "state": "passed" }, "mpi_simple_cycpep_predict_computing_pnear_to_all": { "log": "", "state": "passed" }, "mpil_find_pore_ahelical": { "log": "", "state": "passed" }, "mpil_find_pore_bbarrel": { "log": "", "state": "passed" }, "mpil_load_implicit_lipids": { "log": "", "state": "passed" }, "mr_protocols": { "log": "", "state": "passed" }, "multistage_rosetta_scripts": { "log": "", "state": "passed" }, "multistage_rosetta_scripts_clustering": { "log": "", "state": "passed" }, "multithreaded_fastdesign": { "log": "", "state": "passed" }, "multithreaded_fixbb": { "log": "", "state": "passed" }, "multithreaded_interaction_graph_accuracy": { "log": "", "state": "passed" }, "multithreaded_interaction_graph_accuracy_symm": { "log": "", "state": "passed" }, "multithreaded_packrotamersmover": { "log": "", "state": "passed" }, "mutate": { "log": "", "state": "passed" }, "ncaa_fixbb": { "log": "", "state": "passed" }, "ncbb_packer_palette": { "log": "", "state": "passed" }, "netcharge_design": { "log": "", "state": "passed" }, "netcharge_design_symm": { "log": "", "state": "passed" }, "next_generation_KIC": { "log": "", "state": "passed" }, "noe_assignment": { "log": "", "state": "passed" }, "non-canonical_connectivities": { "log": "", "state": "passed" }, "nonideal_rtmin": { "log": "", "state": "passed" }, "nucleobase_sample_around": { "log": "", "state": "passed" }, "number_of_residuetypes": { "log": "", "state": "passed" }, "oligourea_design": { "log": "", "state": "passed" }, "oligourea_predict": { "log": "", "state": "passed" }, "oop_create": { "log": "", "state": "passed" }, "oop_design": { "log": "", "state": "passed" }, "oop_dock_design": { "log": "", "state": "passed" }, "orbitals": { "log": "", "state": "passed" }, "output_schema": { "log": "", "state": "passed" }, "pH_mode": { "log": "", "state": "passed" }, "pepspec": { "log": "", "state": "passed" }, "pepspec_anchor_dock": { "log": "", "state": "passed" }, "peptiderive": { "log": "", "state": "passed" }, "per_residue_energies": { "log": "", "state": "passed" }, "per_residue_sc_sasa": { "log": "", "state": "passed" }, "per_residue_solvent_exposure": { "log": "", "state": "passed" }, "pertmin": { "log": "", "state": "passed" }, "perturb_helical_bundle": { "log": "", "state": "passed" }, "perturb_helical_bundle_copying_pitch": { "log": "", "state": "passed" }, "perturb_helical_bundle_epsilon": { "log": "", "state": "passed" }, "perturb_helical_bundle_setting": { "log": "", "state": "passed" }, "perturb_helical_bundle_z_offset": { "log": "", "state": "passed" }, "phiselector": { "log": "", "state": "passed" }, "phosphonate": { "log": "", "state": "passed" }, "phosphorylation": { "log": "", "state": "passed" }, "place_simultaneously": { "log": "", "state": "passed" }, "pmut_scan": { "log": "", "state": "passed" }, "pna": { "log": "", "state": "passed" }, "pna_base_pairs": { "log": "", "state": "passed" }, "pocket_measure": { "log": "", "state": "passed" }, "pocket_relax": { "log": "", "state": "passed" }, "pocket_suggest_targets": { "log": "", "state": "passed" }, "polyaramid_test_trivial": { "log": "", "state": "passed" }, "pose_sewing": { "log": "", "state": "passed" }, "posttranslationalmod_io": { "log": "", "state": "passed" }, "ppi_v3_suiteA": { "log": "", "state": "passed" }, "ppi_v3_suiteB": { "log": "", "state": "passed" }, "ppi_v3_suiteC": { "log": "", "state": "passed" }, "ppi_v3_suiteD": { "log": "", "state": "passed" }, "ppi_v3_suiteE": { "log": "", "state": "passed" }, "ppi_v3_suiteF": { "log": "", "state": "passed" }, "ppi_v3_suiteG": { "log": "", "state": "passed" }, "ppk": { "log": "", "state": "passed" }, "proteinMPNN_model_perplexity": { "log": "", "state": "passed" }, "protocol_metric": { "log": "", "state": "passed" }, "pwsho": { "log": "", "state": "passed" }, "pymol_cif": { "log": "", "state": "passed" }, "r_pdb2top": { "log": "", "state": "passed" }, "r_rmsf": { "log": "", "state": "passed" }, "ralford_dump_rotamers": { "log": "", "state": "passed" }, "rama_mutation_selector": { "log": "", "state": "passed" }, "range_relax_w_cst": { "log": "", "state": "passed" }, "rb_recces": { "log": "", "state": "passed" }, "rdkit_metrics": { "log": "", "state": "passed" }, "read_polymeric_components": { "log": "", "state": "passed" }, "readin_dna_rna_protein": { "log": "", "state": "passed" }, "real_virt_mover": { "log": "", "state": "passed" }, "recces_turner": { "log": "", "state": "passed" }, "recon_design": { "log": "", "state": "passed" }, "recon_design_mpi": { "log": "", "state": "passed" }, "referencepose_mutateresidue": { "log": "", "state": "passed" }, "relax_w_allatom_cst": { "log": "", "state": "passed" }, "remodel": { "log": "", "state": "passed" }, "remodel_disulfides": { "log": "", "state": "passed" }, "remodel_disulfides_rosettascripts": { "log": "", "state": "passed" }, "remodel_helical_repeat": { "log": "", "state": "passed" }, "remove_duplicate_motifs": { "log": "Brief Diff:\ndiff: /home/benchmark/working_dir/main:62109/remove_duplicate_motifs: No such file or directory\r\n", "state": "failed" }, "repack_with_elec_dens": { "log": "", "state": "passed" }, "repeat_propagate": { "log": "", "state": "passed" }, "repeat_propagate_v2": { "log": "", "state": "passed" }, "repeat_propagate_v3": { "log": "", "state": "passed" }, "repeat_relax": { "log": "", "state": "passed" }, "replica_docking": { "log": "", "state": "passed" }, "report_hbonds_for_plugin": { "log": "", "state": "passed" }, "res_lipo_ref2015_memb": { "log": "", "state": "passed" }, "residue_energy_breakdown": { "log": "", "state": "passed" }, "resource_database_locator": { "log": "", "state": "passed" }, "restype_converter": { "log": "", "state": "passed" }, "rings": { "log": "", "state": "passed" }, "rna_add_WC_stats": { "log": "", "state": "passed" }, "rna_assemble": { "log": "", "state": "passed" }, "rna_cluster": { "log": "", "state": "passed" }, "rna_denovo": { "log": "", "state": "passed" }, "rna_denovo_RNP_low_res": { "log": "", "state": "passed" }, "rna_denovo_RNP_refine_native": { "log": "", "state": "passed" }, "rna_denovo_base_pair_constraints": { "log": "", "state": "passed" }, "rna_denovo_base_pair_setup": { "log": "", "state": "passed" }, "rna_denovo_bps": { "log": "", "state": "passed" }, "rna_denovo_bps_fixed_ends": { "log": "", "state": "passed" }, "rna_denovo_bps_helix_ends": { "log": "", "state": "passed" }, "rna_denovo_dna_bridge": { "log": "", "state": "passed" }, "rna_denovo_fragment_homology_exclusion": { "log": "", "state": "passed" }, "rna_denovo_grid_vdw": { "log": "", "state": "passed" }, "rna_denovo_lariat": { "log": "", "state": "passed" }, "rna_denovo_new_FT_2in_dens": { "log": "", "state": "passed" }, "rna_denovo_new_FT_5P_j12_leadzyme": { "log": "", "state": "passed" }, "rna_denovo_new_FT_RNP_2prot_dens": { "log": "", "state": "passed" }, "rna_denovo_new_FT_rna_two_chains": { "log": "", "state": "passed" }, "rna_denovo_new_libs": { "log": "", "state": "passed" }, "rna_denovo_symm_hack": { "log": "", "state": "passed" }, "rna_design": { "log": "", "state": "passed" }, "rna_farfar_block_stack": { "log": "", "state": "passed" }, "rna_farfar_noncanonical_hairpin": { "log": "", "state": "passed" }, "rna_farfar_syn_chi_res": { "log": "", "state": "passed" }, "rna_helix": { "log": "", "state": "passed" }, "rna_minimize": { "log": "", "state": "passed" }, "rna_minimize_6D_loop_close": { "log": "", "state": "passed" }, "rna_motif": { "log": "", "state": "passed" }, "rna_predict_chem_map": { "log": "", "state": "passed" }, "rna_puzzle11_H2H3H4_run3_connectU40": { "log": "", "state": "passed" }, "rna_puzzle12_P5P6P7_DMS": { "log": "", "state": "passed" }, "rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation": { "log": "", "state": "passed" }, "rna_puzzle5_p2_GAAA_mini": { "log": "", "state": "passed" }, "rna_puzzle6_U75G76A77_on_thread1": { "log": "", "state": "passed" }, "rna_puzzle6_j67_into_p6p7rigidbody_thread1": { "log": "", "state": "passed" }, "rna_ribosome_tether": { "log": "", "state": "passed" }, "rna_score": { "log": "", "state": "passed" }, "rna_screen_phosphates": { "log": "", "state": "passed" }, "rna_suitename": { "log": "", "state": "passed" }, "rnp_ddg_calc_mut": { "log": "", "state": "passed" }, "rnp_ddg_calc_setup": { "log": "", "state": "passed" }, "rnp_ddg_calc_wt": { "log": "", "state": "passed" }, "rnp_ddg_finalize": { "log": "", "state": "passed" }, "rnp_ddg_relax_command_1": { "log": "", "state": "passed" }, "rnp_ddg_relax_command_2": { "log": "", "state": "passed" }, "rnp_ddg_relax_finalize": { "log": "", "state": "passed" }, "rnp_ddg_relax_setup": { "log": "", "state": "passed" }, "rollmover": { "log": "", "state": "passed" }, "rosetta_scripts_hbond_options": { "log": "", "state": "passed" }, "rosetta_scripts_include": { "log": "", "state": "passed" }, "rosetta_scripts_info": { "log": "", "state": "passed" }, "rosetta_scripts_jd3": { "log": "", "state": "passed" }, "rosetta_scripts_loops": { "log": "", "state": "passed" }, "rosetta_scripts_setup": { "log": "", "state": "passed" }, "rosie_ligand_docking": { "log": "", "state": "passed" }, "rotamer_probability": { "log": "", "state": "passed" }, "rotamer_recovery": { "log": "", "state": "passed" }, "rotamer_recovery_compare_two_structures": { "log": "", "state": "passed" }, "rs_flexbbmoves": { "log": "", "state": "passed" }, "rs_loophash": { "log": "", "state": "passed" }, "sample_seq_from_probs": { "log": "", "state": "passed" }, "sasa_metric_options": { "log": "", "state": "passed" }, "score12_docking": { "log": "", "state": "passed" }, "score_aln": { "log": "", "state": "passed" }, "score_jd2": { "log": "", "state": "passed" }, "score_only_silence": { "log": "", "state": "passed" }, "sdf_reader": { "log": "", "state": "passed" }, "secondary_structure_output": { "log": "", "state": "passed" }, "seed_ensemble_JD2_JI": { "log": "", "state": "passed" }, "select_best_unique_ligand_poses": { "log": "", "state": "passed" }, "selected_residue_count_metric": { "log": "", "state": "passed" }, "sequence_profile_constraints": { "log": "", "state": "passed" }, "sequence_recovery": { "log": "", "state": "passed" }, "sequence_tolerance": { "log": "", "state": "passed" }, "set_torsion": { "log": "", "state": "passed" }, "shobuns": { "log": "", "state": "passed" }, "silent2frag": { "log": "", "state": "passed" }, "simple_cycpep_predict": { "log": "", "state": "passed" }, "simple_cycpep_predict_1_4_bbmb": { "log": "", "state": "passed" }, "simple_cycpep_predict_angle": { "log": "", "state": "passed" }, "simple_cycpep_predict_anglelength": { "log": "", "state": "passed" }, "simple_cycpep_predict_beta_thioether_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_bondangle_bondlength": { "log": "", "state": "passed" }, "simple_cycpep_predict_cartesian": { "log": "", "state": "passed" }, "simple_cycpep_predict_cispro": { "log": "", "state": "passed" }, "simple_cycpep_predict_cterm_isopeptide_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_cterm_isopeptide_lariat_tailless": { "log": "", "state": "passed" }, "simple_cycpep_predict_design": { "log": "", "state": "passed" }, "simple_cycpep_predict_lanthionine": { "log": "", "state": "passed" }, "simple_cycpep_predict_nmethyl": { "log": "", "state": "passed" }, "simple_cycpep_predict_nterm_isopeptide_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_nterm_isopeptide_lariat_tailless": { "log": "", "state": "passed" }, "simple_cycpep_predict_octahedral_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_peptoid": { "log": "", "state": "passed" }, "simple_cycpep_predict_setting": { "log": "", "state": "passed" }, "simple_cycpep_predict_sidechain_isopeptide": { "log": "", "state": "passed" }, "simple_cycpep_predict_sidechain_isopeptide_reverse": { "log": "", "state": "passed" }, "simple_cycpep_predict_square_planar_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_square_pyramidal_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_symm_gly": { "log": "", "state": "passed" }, "simple_cycpep_predict_symmetric_sampling": { "log": "", "state": "passed" }, "simple_cycpep_predict_tbmb": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide_internal_permutations": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide_tails": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide_tails_2": { "log": "", "state": "passed" }, "simple_cycpep_predict_tetrahedral_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_tetrahedral_metal_asp": { "log": "", "state": "passed" }, "simple_cycpep_predict_thioether_cis_sampling": { "log": "", "state": "passed" }, "simple_cycpep_predict_thioether_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_tma": { "log": "", "state": "passed" }, "simple_cycpep_predict_trigonal_planar_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_trigonal_pyramidal_metal": { "log": "", "state": "passed" }, "simple_dna_test": { "log": "", "state": "passed" }, "simple_glycosylation": { "log": "", "state": "passed" }, "simple_glycosylation_alternate_AAs": { "log": "", "state": "passed" }, "simple_grafting_movers": { "log": "", "state": "passed" }, "simple_hbondstoatom": { "log": "", "state": "passed" }, "simple_metric_cache": { "log": "", "state": "passed" }, "simple_metric_features": { "log": "", "state": "passed" }, "simple_metric_filter": { "log": "", "state": "passed" }, "simple_metrics": { "log": "", "state": "passed" }, "simple_metrics_b_factor": { "log": "", "state": "passed" }, "simple_metrics_in_protocols": { "log": "", "state": "passed" }, "simple_metrics_per_residue": { "log": "", "state": "passed" }, "site_constraint": { "log": "", "state": "passed" }, "small_molecule_lattice_dock": { "log": "", "state": "passed" }, "smallmover_resselector": { "log": "", "state": "passed" }, "smart_annealer": { "log": "", "state": "passed" }, "splice_in_4loops_longer": { "log": "", "state": "passed" }, "splice_in_4loops_shorter": { "log": "", "state": "passed" }, "splice_out_H1_H2_longer": { "log": "", "state": "passed" }, "splice_out_H1_H2_same": { "log": "", "state": "passed" }, "splice_out_H1_H2_shorter": { "log": "", "state": "passed" }, "splice_out_H3_longer": { "log": "", "state": "passed" }, "splice_out_H3_same": { "log": "", "state": "passed" }, "splice_out_H3_shorter": { "log": "", "state": "passed" }, "splice_out_L1_L2_longer": { "log": "", "state": "passed" }, "splice_out_L1_L2_same": { "log": "", "state": "passed" }, "splice_out_L1_L2_shorter": { "log": "", "state": "passed" }, "splice_out_L3_longer": { "log": "", "state": "passed" }, "splice_out_L3_same": { "log": "", "state": "passed" }, "splice_out_L3_shorter": { "log": "", "state": "passed" }, "startfrom_file": { "log": "", "state": "passed" }, "stepwise_lores": { "log": "", "state": "passed" }, "stored_residue_subset": { "log": "", "state": "passed" }, "struc_set_fragment_picker": { "log": "", "state": "passed" }, "super_aln": { "log": "", "state": "passed" }, "supercharge": { "log": "", "state": "passed" }, "surface_docking": { "log": "", "state": "passed" }, "swa_protein_CCDclose": { "log": "", "state": "passed" }, "swa_protein_build_at_Cterminus": { "log": "", "state": "passed" }, "swa_protein_build_at_Nterminus": { "log": "", "state": "passed" }, "swa_protein_cluster": { "log": "", "state": "passed" }, "swa_protein_combine_loops": { "log": "", "state": "passed" }, "swa_protein_loop_sampler": { "log": "", "state": "passed" }, "swa_protein_prepack": { "log": "", "state": "passed" }, "swa_rna_erraser": { "log": "", "state": "passed" }, "swa_rna_gagu_01_append": { "log": "", "state": "passed" }, "swa_rna_gagu_02_prepend": { "log": "", "state": "passed" }, "swa_rna_gagu_03_append_to_silent": { "log": "", "state": "passed" }, "swa_rna_gagu_04_clustering": { "log": "", "state": "passed" }, "swa_rna_gagu_05_prepend_to_5primeterminus": { "log": "", "state": "passed" }, "swa_rna_gagu_06_append_to_3primeterminus": { "log": "", "state": "passed" }, "swa_rna_gagu_07_prepend_dinucleotide": { "log": "", "state": "passed" }, "swa_rna_gagu_08_append_dinucleotide": { "log": "", "state": "passed" }, "swa_rna_gagu_09_sample_virtual_ribose": { "log": "", "state": "passed" }, "swa_rna_gagu_10_prepend_and_ccd_close": { "log": "", "state": "passed" }, "swa_rna_gagu_11_append_and_ccd_close": { "log": "", "state": "passed" }, "swa_rna_gagu_12_helix_addition": { "log": "", "state": "passed" }, "swa_rna_gagu_13_chunk_combination_and_closure": { "log": "", "state": "passed" }, "swa_rna_gagu_14_combine_long_loop_filtering": { "log": "", "state": "passed" }, "swa_rna_gagu_15_combine_long_loop_sampling": { "log": "", "state": "passed" }, "swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": { "log": "", "state": "passed" }, "swa_rna_gagu_17_append_floating_base": { "log": "", "state": "passed" }, "swa_rna_gagu_18_rebuild_bulge": { "log": "", "state": "passed" }, "swa_rna_gagu_19_prepend_floating_base_by_jump": { "log": "", "state": "passed" }, "swa_rna_gagu_20_append_floating_base_by_jump": { "log": "", "state": "passed" }, "swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump": { "log": "", "state": "passed" }, "swa_rna_gagu_22_prepend_and_kic_close": { "log": "", "state": "passed" }, "swa_rna_gagu_23_append_and_kic_close": { "log": "", "state": "passed" }, "swa_rna_loop_clusterer": { "log": "", "state": "passed" }, "swa_rna_loop_sampler": { "log": "", "state": "passed" }, "sweep_respair_energies": { "log": "", "state": "passed" }, "swm_add_rosettascripts": { "log": "", "state": "passed" }, "swm_beta_peptide_loop": { "log": "", "state": "passed" }, "swm_build_full_model": { "log": "", "state": "passed" }, "swm_dna_bridge": { "log": "", "state": "passed" }, "swm_dna_loop": { "log": "", "state": "passed" }, "swm_general_polymer_sampler": { "log": "", "state": "passed" }, "swm_l_rna": { "log": "", "state": "passed" }, "swm_protein_CCDmove": { "log": "", "state": "passed" }, "swm_protein_from_scratch": { "log": "", "state": "passed" }, "swm_protein_loop_sampler": { "log": "", "state": "passed" }, "swm_protein_move_inside_coiledcoil_by_bond": { "log": "", "state": "passed" }, "swm_protein_move_inside_helix_by_bond": { "log": "", "state": "passed" }, "swm_protein_preminimize": { "log": "", "state": "passed" }, "swm_rna_base_pair_constraints": { "log": "", "state": "passed" }, "swm_rna_checkpoint_partition": { "log": "", "state": "passed" }, "swm_rna_fourwayjunction": { "log": "", "state": "passed" }, "swm_rna_loop_design": { "log": "", "state": "passed" }, "swm_rna_move_align_dock": { "log": "", "state": "passed" }, "swm_rna_move_inside_helix_by_bond": { "log": "", "state": "passed" }, "swm_rna_move_inside_helix_by_jump": { "log": "", "state": "passed" }, "swm_rna_move_two_strands": { "log": "", "state": "passed" }, "swm_rna_nickedhelix": { "log": "", "state": "passed" }, "swm_rna_protonated_adenosine": { "log": "", "state": "passed" }, "swm_rna_singleloop": { "log": "", "state": "passed" }, "swm_rna_srl_triplet": { "log": "", "state": "passed" }, "symm_disulfidize": { "log": "", "state": "passed" }, "symm_rotamer_boltzmann": { "log": "", "state": "passed" }, "symmetric_cycpep_align_and_symmetrize": { "log": "", "state": "passed" }, "symmetric_docking": { "log": "", "state": "passed" }, "symmetrical_residue_selector": { "log": "", "state": "passed" }, "symmetry_data_resource": { "log": "", "state": "passed" }, "symmetry_multicomponent": { "log": "", "state": "passed" }, "target_clash": { "log": "", "state": "passed" }, "task_selector": { "log": "", "state": "passed" }, "tcrmodel": { "log": "", "state": "passed" }, "template_features": { "log": "", "state": "passed" }, "tensorflow_connection_test": { "log": "", "state": "passed" }, "tensorflow_manager": { "log": "", "state": "passed" }, "tensorflow_simple_model_load_and_evaluate": { "log": "", "state": "passed" }, "test1_benchmark": { "log": "", "state": "passed" }, "test_computed_saxs_spectrum": { "log": "", "state": "passed" }, "test_d_l_readin": { "log": "", "state": "passed" }, "test_degreaser": { "log": "", "state": "passed" }, "test_energy_method_options": { "log": "", "state": "passed" }, "test_idealize": { "log": "", "state": "passed" }, "test_rosetta_thread_manager_advanced_API": { "log": "", "state": "passed" }, "test_rosetta_thread_manager_basic_API": { "log": "", "state": "passed" }, "thermal_sampler": { "log": "", "state": "passed" }, "thread_local_tracers_check": { "log": "", "state": "passed" }, "threefold_symm_peptide_design": { "log": "", "state": "passed" }, "threefoldlinkermover_tbmb": { "log": "", "state": "passed" }, "threefoldlinkermover_tbmb_symmetric": { "log": "", "state": "passed" }, "tna_base_pairs": { "log": "", "state": "passed" }, "torsion_restricted_sampling": { "log": "", "state": "passed" }, "trRosetta": { "log": "", "state": "passed" }, "trRosettaConstraintGenerator": { "log": "", "state": "passed" }, "trRosettaConstraintGenerator_rosettascripts": { "log": "", "state": "passed" }, "trRosettaProtocolMover": { "log": "", "state": "passed" }, "trRosettaProtocolMover_rosettascripts": { "log": "", "state": "passed" }, "trRosettaProtocolMover_rosettascripts_diskwrite": { "log": "", "state": "passed" }, "trRosettaProtocolMover_rosettascripts_diskwrite_only": { "log": "", "state": "passed" }, "trRosetta_test_predict": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin_cst_file_write": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin_cst_file_write_only": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin_init_by_bins": { "log": "", "state": "passed" }, "unfolded_state_energy_calc": { "log": "", "state": "passed" }, "validate_database": { "log": "", "state": "passed" }, "vancomycin": { "log": "", "state": "passed" }, "vip": { "log": "", "state": "passed" }, "voids_penalty_energy_design": { "log": "", "state": "passed" }, "voids_penalty_energy_design_symmetry": { "log": "", "state": "passed" }, "write_mol_file": { "log": "", "state": "passed" }, "zinc_heterodimer": { "log": "", "state": "passed" }, "zinc_homodimer_design": { "log": "", "state": "passed" }, "zinc_homodimer_setup": { "log": "", "state": "passed" } } }