{
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"ga_ligand_dock_macrocycle",
"energy_based_clustering_alpha_aa_scorefile",
"mp_dock_ensemble",
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"mp_dock"
],
"total": 800
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},
"BuildPeptide": {
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},
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},
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},
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},
"DARC_electrostatics": {
"log": "",
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},
"DARC_make_ray_files": {
"log": "",
"state": "passed"
},
"DARC_sampling_on_the_fly": {
"log": "",
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},
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"log": "",
"state": "passed"
},
"DNA_methylation": {
"log": "",
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},
"DumpTrajectoryEnergy": {
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"log": "",
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},
"Enzrevert_xml": {
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},
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"log": "",
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"log": "",
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},
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"log": "",
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},
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},
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"log": "",
"state": "passed"
},
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},
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},
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},
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"log": "",
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"log": "",
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"log": "",
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"MutateResidue_selector": {
"log": "",
"state": "passed"
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"N-terminal_acetylation": {
"log": "",
"state": "passed"
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"OversaturatedHbondAcceptorFilter": {
"log": "",
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},
"PDB_diagnostic": {
"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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},
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"log": "",
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},
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"log": "",
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},
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"log": "",
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},
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},
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"log": "",
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},
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"log": "",
"state": "passed"
},
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"log": "",
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},
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"log": "",
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},
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"log": "",
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},
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"log": "",
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"log": "",
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},
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"log": "",
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},
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"log": "",
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},
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"log": "",
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},
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"log": "",
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},
"angle_recovery_stats": {
"log": "",
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},
"antibody_H3": {
"log": "",
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},
"antibody_H3_camelid": {
"log": "",
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},
"antibody_cc": {
"log": "",
"state": "passed"
},
"antibody_designer": {
"log": "",
"state": "passed"
},
"antibody_designer_camelid": {
"log": "",
"state": "passed"
},
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"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"
},
"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": "",
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},
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"log": "",
"state": "passed"
},
"bundlegridsampler": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy": {
"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"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"
},
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"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": "",
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},
"case_sensitive_filenames": {
"log": "",
"state": "passed"
},
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"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": "",
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},
"cluster_filter": {
"log": "",
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},
"cmaes_minimizer": {
"log": "",
"state": "passed"
},
"coarse_rna_scoring": {
"log": "",
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},
"code_template_tests_app": {
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"log": "",
"state": "passed"
},
"code_template_tests_src": {
"log": "",
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"code_template_tests_unit": {
"log": "",
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},
"coenzymes": {
"log": "",
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"combine_silent": {
"log": "",
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},
"composition_energy_layers": {
"log": "",
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},
"constel": {
"log": "",
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},
"constraints_metric": {
"log": "",
"state": "passed"
},
"contactMap": {
"log": "",
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},
"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": "",
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},
"crosslinkermover_1_4_bbmb_asymm": {
"log": "",
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"log": "",
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"log": "",
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"log": "",
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},
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"log": "",
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},
"crosslinkermover_square_pyramidal": {
"log": "",
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},
"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": "",
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},
"crosslinkermover_tma": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_planar": {
"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
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"log": "",
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},
"cs_rosetta_rna": {
"log": "",
"state": "passed"
},
"cst_info": {
"log": "",
"state": "passed"
},
"cstfile_to_theozyme_pdb": {
"log": "",
"state": "passed"
},
"custom_basetype_packer_palette": {
"log": "",
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},
"cyclization": {
"log": "",
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},
"cycpep_design_pipeline": {
"log": "",
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},
"cycpep_rdkit_metric": {
"log": "",
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},
"cycpep_rigid_body_permutation_mover": {
"log": "",
"state": "passed"
},
"cycpep_symmetry_filter": {
"log": "",
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},
"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"
},
"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"
},
"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": "",
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},
"docking_ensemble": {
"log": "",
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},
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"log": "",
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},
"docking_full_protocol": {
"log": "",
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},
"docking_local_refine": {
"log": "",
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},
"docking_local_refine_min": {
"log": "",
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},
"docking_low_res": {
"log": "",
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"log": "",
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},
"docking_site_constraints": {
"log": "",
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},
"doug_dock_design_min_mod2_cal_cal": {
"log": "",
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},
"drrafter_error_estimation": {
"log": "",
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},
"drrafter_run": {
"log": "",
"state": "passed"
},
"drrafter_setup": {
"log": "",
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},
"drrafter_setup_build_missing": {
"log": "",
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},
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"log": "",
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},
"drrafter_setup_real_test_H": {
"log": "",
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},
"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": "",
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},
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"log": "",
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},
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},
"energy_based_clustering_alpha_aa_scorefile": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:62031/energy_based_clustering_alpha_aa_scorefile/.test_did_not_run.log and /home/benchmark/working_dir/master:62032/energy_based_clustering_alpha_aa_scorefile/.test_did_not_run.log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/energy_based_clustering_alpha_aa_scorefile/.test_did_not_run.log /home/benchmark/working_dir/master:62032/energy_based_clustering_alpha_aa_scorefile/.test_did_not_run.log\r\n1c1\r\n< *** Test energy_based_clustering_alpha_aa_scorefile did not run! Check your --mode flag and paths. [2023-08-01 16:37:27.563516]\r\n---\r\n> *** Test energy_based_clustering_alpha_aa_scorefile did not run! Check your --mode flag and paths. [2023-08-14 23:04:04.706655]\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"
},
"entropy_correction": {
"log": "",
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},
"enumerative_sampling": {
"log": "",
"state": "passed"
},
"enzdes": {
"log": "",
"state": "passed"
},
"enzscore_filter_dimetal": {
"log": "",
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},
"enzscore_filter_dimetal_sym": {
"log": "",
"state": "passed"
},
"enzscore_filter_ligand": {
"log": "",
"state": "passed"
},
"enzscore_filter_metal": {
"log": "",
"state": "passed"
},
"enzscore_filter_metal_sym": {
"log": "",
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},
"erraser_minimize": {
"log": "",
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},
"esm_model_perplexity": {
"log": "",
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},
"evolution": {
"log": "",
"state": "passed"
},
"exclusively_shared_jumps": {
"log": "",
"state": "passed"
},
"explicit_membrane": {
"log": "",
"state": "passed"
},
"extract_atomtree_diffs": {
"log": "",
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},
"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": "Brief Diff:\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0001.pdb\r\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0002.pdb\r\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0003.pdb\r\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0004.pdb\r\nFiles /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid/log and /home/benchmark/working_dir/master:62032/ga_ligand_dock_amino_acid/log differ\r\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: score.sc\r\nOnly in /home/benchmark/working_dir/master:62032/ga_ligand_dock_amino_acid: .test_got_timeout_kill.log\r\n\n\nFull Diff:\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0001.pdb\r\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0002.pdb\r\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0003.pdb\r\nOnly in /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid: holo_0001_0004.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/ga_ligand_dock_amino_acid/log /home/benchmark/working_dir/master:62032/ga_ligand_dock_amino_acid/log\r\n238,242c238,241\r\n< ligand_align: Total 3 ligand phores defined:\r\n< ligand_align: Ligand phore 1: L.O/L.OCP\r\n< ligand_align: Ligand phore 2: L.H\r\n< ligand_align: Ligand phore 3: L.HR\r\n< ligand_align: Found 5 ligand-receptor phore matches.\r\n---\r\n> ligand_align: Total 2 ligand phores defined:\r\n> ligand_align: Ligand phore 1: L.O/L.OCP/L.H\r\n> ligand_align: Ligand phore 2: L.HR\r\n> ligand_align: Found 4 ligand-receptor phore matches.\r\n247,248c246\r\n< ligand_align: Istruct 1, apply pharmacophore match 1 (5/6<->4/1): L.H/L.HR <-> 76.OD2/23.O\r\n< ligand_align: 6-1 5-4 2-5 3-6\r\n---\r\n> ligand_align: Istruct 1, apply pharmacophore match 1 (2/5/6<->4/1): L.O/L.H/L.HR <-> 76.OD2/23.O\r\n...truncated...\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -0.000537361 Finite Diff= 0\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deri\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"
},
"ga_ligand_dock_macrocycle": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0001.pdb and /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0002.pdb and /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0002.pdb differ\r\nFiles /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0003.pdb and /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0003.pdb differ\r\nFiles /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0004.pdb and /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0004.pdb differ\r\nFiles /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/log and /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/log differ\r\nFiles /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/score.sc and /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0001.pdb /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0001.pdb\r\n2500,2503c2500,2503\r\n< ATOM 2490 ND1 HIS B 67 14.574 -43.644 -22.898 1.00 0.00 B N \r\n< ATOM 2491 CD2 HIS B 67 15.996 -45.023 -21.967 1.00 0.00 B C \r\n< ATOM 2492 CE1 HIS B 67 13.885 -44.432 -22.087 1.00 0.00 B C \r\n< ATOM 2493 NE2 HIS B 67 14.725 -45.274 -21.510 1.00 0.00 B N \r\n---\r\n> ATOM 2490 ND1 HIS B 67 16.180 -45.092 -22.045 1.00 0.00 B N \r\n> ATOM 2491 CD2 HIS B 67 14.565 -43.848 -22.842 1.00 0.00 B C \r\n> ATOM 2492 CE1 HIS B 67 15.040 -45.585 -21.587 1.00 0.00 B C \r\n> ATOM 2493 NE2 HIS B 67 14.047 -44.850 -22.058 1.00 0.00 B N \r\n2508,2510c2508,2510\r\n< ATOM 2498 HD2 HIS B 67 16.904 -45.551 -21.676 1.00 0.00 B H \r\n< ATOM 2499 HE1 HIS B 67 12.808 -44.393 -21.923 1.00 0.00 B H \r\n< ATOM 2500 HE2 HIS B 67 14.478 -45.989 -20.840 1.00 0.00 B H \r\n---\r\n> ATOM 2498 HD1 HIS B 67 17.087 -45.420 -21.779 1.00 0.00 B H \r\n> ATOM 2499 HD2 HIS B 67 13.898 -43.132 -23.324 1.00 0.00 B H \r\n> ATOM 2500 HE1 HIS B 67 15.036 -46.458 -20.934 1.00 0.00 B H \r\n3373c3373\r\n< ATOM 3363 HG1 THR B 124 3.924 -49.972 -3.886 1.00 0.00 B H \r\n---\r\n> ATOM 3363 HG1 THR B 124 3.158 -50.846 -3.823 1.00 0.00 B H \r\n3387c3387\r\n< ATOM 3377 HG1 THR B 125 6.966 -48.578 -3.459 1.00 0.00 B H \r\n---\r\n> ATOM 3377 HG1 THR B 125 8.067 -48.971 -4.807 1.00 0.00 B H \r\n4666,4793c4666,4793\r\n< ATOM 4656 N SER X 1 6.962 -49.408 -0.044 1.00 0.00 C N \r\n< ATOM 4657 CA SER X 1 6.823 -47.993 0.263 1.00 0.00 C C \r\n< ATOM 4658 C SER X 1 8.186 -47.373 0.591 1.00 0.00 C C \r\n< ATOM 4659 O SER X 1 8.254 -46.279 1.170 1.00 0.00 C O \r\n< ATOM 4660 CB SER X 1 5.862 -47.786 1.428 1.00 0.00 C C \r\n< ATOM 4661 OG SER X 1 4.552 -48.169 1.088 1.00 0.00 C O \r\n< ATOM 4662 H SER X 1 7.375 -50.005 0.681 1.00 0.00 C H \r\n< ATOM 4663 HA SER X 1 6.417 -47.475 -0.611 1.00 0.00 C H \r\n< ATOM 4664 1HB SER X 1 6.213 -48.353 2.278 1.00 0.00 C H \r\n< ATOM 4665 2HB SER X 1 5.863 -46.720 1.714 1.00 0.00 C H \r\n< ATOM 4666 HG SER X 1 4.038 -48.066 1.877 1.00 0.00 C H \r\n< ATOM 4667 N LEU X 2 9.250 -48.085 0.223 1.00 0.00 C N \r\n< ATOM 4668 CA LEU X 2 10.655 -47.728 0.424 1.00 0.00 C C \r\n< ATOM 4669 C LEU X 2 11.041 -47.563 1.927 1.00 0.00 C C \r\n< ATOM 4670 O LEU X 2 11.909 -46.747 2.274 1.00 0.00 C O \r\n< ATOM 4671 CB LEU X 2 10.917 -46.423 -0.379 1.00 0.00 C C \r\n< ATOM 4672 CG LEU X 2 12.349 -45.837 -0.464 1.00 0.00 C C \r\n< ATOM 4673 CD1 LEU X 2 13.226 -46.818 -1.224 1.00 0.00 C C \r\n< ATOM 4674 CD2 LEU X 2 12.274 -44.466 -1.195 1.00 0.00 C C \r\n< ATOM 4675 H LEU X 2 9.103 -48.972 -0.269 1.00 0.00 C H \r\n< ATOM 4676 HA LEU X 2 11.261 -48.538 0.009 1.00 0.00 C H \r\n< ATOM 4677 1HB LEU X 2 10.608 -46.605 -1.396 1.00 0.00 C H \r\n< ATOM 4678 2HB LEU X 2 10.289 -45.632 0.030 1.00 0.00 C H \r\n< ATOM 4679 HG LEU X 2 12.770 -45.707 0.528 1.00 0.00 C H \r\n< ATOM 4680 1HD1 LEU X 2 14.242 -46.415 -1.305 1.00 0.00 C H \r\n< ATOM 4681 2HD1 LEU X 2 13.278 -47.767 -0.693 1.00 0.00 C H \r\n< ATOM 4682 3HD1 LEU X 2 12.825 -46.972 -2.218 1.00 0.00 C H \r\n< ATOM 4683 1HD2 LEU X 2 13.270 -44.036 -1.283 1.00 0.00 C H \r\n< ATOM 4684 2HD2 LEU X 2 11.852 -44.606 -2.191 1.00 0.00 C H \r\n< ATOM 4685 3HD2 LEU X 2 11.634 -43.788 -0.622 1.00 0.00 C H \r\n< ATOM 4686 N LYS X 3 10.443 -48.412 2.785 1.00 0.00 C N \r\n< ATOM 4687 CA LYS X 3 10.667 -48.436 4.226 1.00 0.00 C C \r\n< ATOM 4688 C LYS X 3 11.319 -49.769 4.592 1.00 0.00 C C \r\n< ATOM 4689 O LYS X 3 11.027 -50.791 3.990 1.00 0.00 C O \r\n< ATOM 4690 CB LYS X 3 9.340 -48.211 4.976 1.00 0.00 C C \r\n< ATOM 4691 CG LYS X 3 9.439 -48.210 6.517 1.00 0.00 C C \r\n< ATOM 4692 CD LYS X 3 8.121 -47.733 7.211 1.00 0.00 C C \r\n< ATOM 4693 CE LYS X 3 6.990 -48.780 7.135 1.00 0.00 C C \r\n< ATOM 4694 NZ LYS X 3 5.797 -48.391 7.985 1.00 0.00 C N \r\n< ATOM 4695 H LYS X 3 9.759 -49.101 2.431 1.00 0.00 C H \r\n< ATOM 4696 HA LYS X 3 11.355 -47.627 4.488 1.00 0.00 C H \r\n< ATOM 4697 1HB LYS X 3 8.939 -47.237 4.687 1.00 0.00 C H \r\n< ATOM 4698 2HB LYS X 3 8.625 -48.968 4.663 1.00 0.00 C H \r\n< ATOM 4699 1HG LYS X 3 9.655 -49.220 6.882 1.00 0.00 C H \r\n< ATOM 4700 2HG LYS X 3 10.245 -47.555 6.835 1.00 0.00 C H \r\n< ATOM 4701 1HD LYS X 3 8.333 -47.502 8.259 1.00 0.00 C H \r\n< ATOM 4702 2HD LYS X 3 7.782 -46.819 6.721 1.00 0.00 C H \r\n< ATOM 4703 1HE LYS X 3 6.657 -48.868 6.106 1.00 0.00 C H \r\n< ATOM 4704 2HE LYS X 3 7.359 -49.740 7.475 1.00 0.00 C H \r\n< ATOM 4705 1HZ LYS X 3 5.080 -49.096 7.903 1.00 0.00 C H \r\n< ATOM 4706 2HZ LYS X 3 6.086 -48.312 8.952 1.00 0.00 C H \r\n< ATOM 4707 3HZ LYS X 3 5.427 -47.500 7.674 1.00 0.00 C H \r\n< ATOM 4708 N ILE X 4 12.121 -49.810 5.652 1.00 0.00 C N \r\n< ATOM 4709 CA ILE X 4 12.822 -51.048 5.977 1.00 0.00 C C \r\n< ATOM 4710 C ILE X 4 11.884 -52.229 6.264 1.00 0.00 C C \r\n< ATOM 4711 O ILE X 4 12.198 -53.364 5.924 1.00 0.00 C O \r\n< ATOM 4712 CB ILE X 4 13.802 -50.814 7.180 1.00 0.00 C C \r\n< ATOM 4713 CG1 ILE X 4 14.740 -52.032 7.390 1.00 0.00 C C \r\n< ATOM 4714 CG2 ILE X 4 13.033 -50.502 8.498 1.00 0.00 C C \r\n< ATOM 4715 CD1 ILE X 4 15.737 -52.316 6.257 1.00 0.00 C C \r\n< ATOM 4716 H ILE X 4 12.293 -48.971 6.188 1.00 0.00 C H \r\n< ATOM 4717 HA ILE X 4 13.427 -51.317 5.115 1.00 0.00 C H \r\n< ATOM 4718 HB ILE X 4 14.420 -49.968 6.939 1.00 0.00 C H \r\n< ATOM 4719 1HG1 ILE X 4 15.317 -51.858 8.301 1.00 0.00 C H \r\n< ATOM 4720 2HG1 ILE X 4 14.138 -52.926 7.536 1.00 0.00 C H \r\n< ATOM 4721 1HG2 ILE X 4 13.753 -50.309 9.292 1.00 0.00 C H \r\n< ATOM 4722 2HG2 ILE X 4 12.401 -49.622 8.369 1.00 0.00 C H \r\n< ATOM 4723 3HG2 ILE X 4 12.412 -51.346 8.794 1.00 0.00 C H \r\n< ATOM 4724 1HD1 ILE X 4 16.348 -53.175 6.536 1.00 0.00 C H \r\n< ATOM 4725 2HD1 ILE X 4 15.224 -52.532 5.326 1.00 0.00 C H \r\n< ATOM 4726 3HD1 ILE X 4 16.390 -51.450 6.118 1.00 0.00 C H \r\n< ATOM 4727 N ASP X 5 10.722 -51.951 6.840 1.00 0.00 C N \r\n< ATOM 4728 CA ASP X 5 9.757 -53.004 7.134 1.00 0.00 C C \r\n< ATOM 4729 C ASP X 5 8.709 -53.188 6.047 1.00 0.00 C C \r\n< ATOM 4730 O ASP X 5 7.758 -53.960 6.231 1.00 0.00 C O \r\n< ATOM 4731 CB ASP X 5 9.046 -52.677 8.457 1.00 0.00 C C \r\n< ATOM 4732 CG ASP X 5 9.977 -52.684 9.655 1.00 0.00 C C \r\n< ATOM 4733 OD1 ASP X 5 10.920 -53.435 9.685 1.00 0.00 C O \r\n< ATOM 4734 OD2 ASP X 5 9.728 -51.902 10.542 1.00 0.00 C O \r\n< ATOM 4735 H ASP X 5 10.531 -51.005 7.109 1.00 0.00 C H \r\n< ATOM 4736 HA ASP X 5 10.307 -53.945 7.259 1.00 0.00 C H \r\n< ATOM 4737 1HB ASP X 5 8.582 -51.700 8.372 1.00 0.00 C H \r\n< ATOM 4738 2HB ASP X 5 8.255 -53.406 8.617 1.00 0.00 C H \r\n< ATOM 4739 N ASN X 6 8.819 -52.442 4.949 1.00 0.00 C N \r\n< ATOM 4740 CA ASN X 6 7.877 -52.499 3.849 1.00 0.00 C C \r\n< ATOM 4741 C ASN X 6 8.526 -51.929 2.598 1.00 0.00 C C \r\n< ATOM 4742 O ASN X 6 8.414 -50.728 2.301 1.00 0.00 C O \r\n< ATOM 4743 CB ASN X 6 6.580 -51.766 4.182 1.00 0.00 C C \r\n< ATOM 4744 CG ASN X 6 5.503 -51.946 3.129 1.00 0.00 C C \r\n< ATOM 4745 OD1 ASN X 6 5.771 -52.494 2.045 1.00 0.00 C O \r\n< ATOM 4746 ND2 ASN X 6 4.309 -51.508 3.426 1.00 0.00 C N \r\n< ATOM 4747 H ASN X 6 9.661 -51.864 4.834 1.00 0.00 C H \r\n< ATOM 4748 HA ASN X 6 7.638 -53.549 3.648 1.00 0.00 C H \r\n< ATOM 4749 1HB ASN X 6 6.183 -52.115 5.138 1.00 0.00 C H \r\n< ATOM 4750 2HB ASN X 6 6.785 -50.704 4.284 1.00 0.00 C H \r\n< ATOM 4751 1HD2 ASN X 6 3.555 -51.604 2.768 1.00 0.00 C H \r\n< ATOM 4752 2HD2 ASN X 6 4.139 -51.081 4.313 1.00 0.00 C H \r\n< ATOM 4753 N LEU X 7 9.171 -52.786 1.810 1.00 0.00 C N \r\n< ATOM 4754 CA LEU X 7 9.965 -52.276 0.702 1.00 0.00 C C \r\n< ATOM 4755 C LEU X 7 9.142 -51.594 -0.367 1.00 0.00 C C \r\n< ATOM 4756 O LEU X 7 9.624 -50.653 -1.020 1.00 0.00 C O \r\n< ATOM 4757 CB LEU X 7 10.813 -53.380 0.081 1.00 0.00 C C \r\n< ATOM 4758 CG LEU X 7 11.963 -53.949 0.977 1.00 0.00 C C \r\n< ATOM 4759 CD1 LEU X 7 12.629 -55.087 0.229 1.00 0.00 C C \r\n< ATOM 4760 CD2 LEU X 7 12.996 -52.845 1.356 1.00 0.00 C C \r\n< ATOM 4761 H LEU X 7 9.176 -53.771 2.037 1.00 0.00 C H \r\n< ATOM 4762 HA LEU X 7 10.625 -51.515 1.109 1.00 0.00 C H \r\n< ATOM 4763 1HB LEU X 7 10.167 -54.212 -0.177 1.00 0.00 C H \r\n< ATOM 4764 2HB LEU X 7 11.269 -53.004 -0.837 1.00 0.00 C H \r\n< ATOM 4765 HG LEU X 7 11.541 -54.361 1.893 1.00 0.00 C H \r\n< ATOM 4766 1HD1 LEU X 7 13.414 -55.517 0.846 1.00 0.00 C H \r\n< ATOM 4767 2HD1 LEU X 7 11.888 -55.856 -0.003 1.00 0.00 C H \r\n< ATOM 4768 3HD1 LEU X 7 13.058 -54.711 -0.700 1.00 0.00 C H \r\n< ATOM 4769 1HD2 LEU X 7 13.785 -53.276 1.973 1.00 0.00 C H \r\n< ATOM 4770 2HD2 LEU X 7 13.443 -52.419 0.452 1.00 0.00 C H \r\n< ATOM 4771 3HD2 LEU X 7 12.530 -52.041 1.929 1.00 0.00 C H \r\n< ATOM 4772 N ASP X 8 7.871 -51.967 -0.508 1.00 0.00 C N \r\n< ATOM 4773 CA ASP X 8 7.005 -51.372 -1.526 1.00 0.00 C C \r\n< ATOM 4774 C ASP X 8 6.713 -49.904 -1.274 1.00 0.00 C C \r\n< ATOM 4775 O ASP X 8 6.179 -49.226 -2.149 1.00 0.00 C O \r\n< ATOM 4776 CB ASP X 8 5.675 -52.140 -1.602 1.00 0.00 C C \r\n< ATOM 4777 CG ASP X 8 5.776 -53.537 -2.216 1.00 0.00 C C \r\n< ATOM 4778 OD1 ASP X 8 6.772 -53.848 -2.839 1.00 0.00 C O \r\n< ATOM 4779 OD2 ASP X 8 4.837 -54.280 -2.067 1.00 0.00 C O \r\n< ATOM 4780 H ASP X 8 7.506 -52.729 0.043 1.00 0.00 C H \r\n< ATOM 4781 HA ASP X 8 7.505 -51.465 -2.496 1.00 0.00 C H \r\n< ATOM 4782 1HB ASP X 8 5.266 -52.229 -0.593 1.00 0.00 C H \r\n< ATOM 4783 2HB ASP X 8 4.971 -51.550 -2.182 1.00 0.00 C H \r\n---\r\n> ATOM 4656 N SER X 1 2.148 -54.915 0.775 1.00 0.00 C N \r\n> ATOM 4657 CA SER X 1 0.694 -55.054 0.779 1.00 0.00 C C \r\n> ATOM 4658 C SER X 1 0.003 -54.033 -0.124 1.00 0.00 C C \r\n> ATOM 4659 O SER X 1 -1.225 -53.904 -0.086 1.00 0.00 C O \r\n> ATOM 4660 CB SER X 1 0.161 -54.922 2.195 1.00 0.00 C C \r\n> ATOM 4661 OG SER X 1 0.591 -55.980 3.014 1.00 0.00 C O \r\n> ATOM 4662 H SER X 1 2.526 -54.127 1.305 1.00 0.00 C H \r\n> ATOM 4663 HA SER X 1 0.450 -56.047 0.409 1.00 0.00 C H \r\n> ATOM 4664 1HB SER X 1 0.508 -53.979 2.611 1.00 0.00 C H \r\n> ATOM 4665 2HB SER X 1 -0.929 -54.889 2.167 1.00 0.00 C H \r\n> ATOM 4666 HG SER X 1 0.260 -55.780 3.891 1.00 0.00 C H \r\n> ATOM 4667 N LEU X 2 0.800 -53.292 -0.900 1.00 0.00 C N \r\n> ATOM 4668 CA LEU X 2 0.366 -52.223 -1.791 1.00 0.00 C C \r\n> ATOM 4669 C LEU X 2 -0.207 -51.026 -1.034 1.00 0.00 C C \r\n> ATOM 4670 O LEU X 2 -1.106 -50.345 -1.529 1.00 0.00 C O \r\n> ATOM 4671 CB LEU X 2 -0.708 -52.750 -2.764 1.00 0.00 C C \r\n> ATOM 4672 CG LEU X 2 -0.340 -54.034 -3.578 1.00 0.00 C C \r\n> ATOM 4673 CD1 LEU X 2 -1.515 -54.408 -4.453 1.00 0.00 C C \r\n> ATOM 4674 CD2 LEU X 2 0.922 -53.813 -4.405 1.00 0.00 C C \r\n> ATOM 4675 H LEU X 2 1.802 -53.476 -0.889 1.00 0.00 C H \r\n> ATOM 4676 HA LEU X 2 1.234 -51.880 -2.349 1.00 0.00 C H \r\n> ATOM 4677 1HB LEU X 2 -1.622 -52.941 -2.221 1.00 0.00 C H \r\n> ATOM 4678 2HB LEU X 2 -0.923 -51.967 -3.482 1.00 0.00 C H \r\n> ATOM 4679 HG LEU X 2 -0.169 -54.853 -2.885 1.00 0.00 C H \r\n> ATOM 4680 1HD1 LEU X 2 -1.277 -55.320 -5.000 1.00 0.00 C H \r\n> ATOM 4681 2HD1 LEU X 2 -2.394 -54.578 -3.831 1.00 0.00 C H \r\n> ATOM 4682 3HD1 LEU X 2 -1.717 -53.605 -5.159 1.00 0.00 C H \r\n> ATOM 4683 1HD2 LEU X 2 1.154 -54.722 -4.949 1.00 0.00 C H \r\n> ATOM 4684 2HD2 LEU X 2 0.764 -53.008 -5.112 1.00 0.00 C H \r\n> ATOM 4685 3HD2 LEU X 2 1.754 -53.567 -3.756 1.00 0.00 C H \r\n> ATOM 4686 N LYS X 3 0.313 -50.762 0.167 1.00 0.00 C N \r\n> ATOM 4687 CA LYS X 3 -0.140 -49.649 0.983 1.00 0.00 C C \r\n> ATOM 4688 C LYS X 3 0.953 -48.594 1.114 1.00 0.00 C C \r\n> ATOM 4689 O LYS X 3 2.143 -48.886 1.068 1.00 0.00 C O \r\n> ATOM 4690 CB LYS X 3 -0.555 -50.154 2.367 1.00 0.00 C C \r\n> ATOM 4691 CG LYS X 3 -1.649 -51.256 2.371 1.00 0.00 C C \r\n> ATOM 4692 CD LYS X 3 -3.000 -50.761 1.830 1.00 0.00 C C \r\n> ATOM 4693 CE LYS X 3 -4.086 -51.837 1.952 1.00 0.00 C C \r\n> ATOM 4694 NZ LYS X 3 -5.390 -51.383 1.368 1.00 0.00 C N \r\n> ATOM 4695 H LYS X 3 1.077 -51.335 0.550 1.00 0.00 C H \r\n> ATOM 4696 HA LYS X 3 -0.991 -49.179 0.496 1.00 0.00 C H \r\n> ATOM 4697 1HB LYS X 3 0.317 -50.563 2.857 1.00 0.00 C H \r\n> ATOM 4698 2HB LYS X 3 -0.896 -49.315 2.971 1.00 0.00 C H \r\n> ATOM 4699 1HG LYS X 3 -1.315 -52.088 1.757 1.00 0.00 C H \r\n> ATOM 4700 2HG LYS X 3 -1.779 -51.618 3.388 1.00 0.00 C H \r\n> ATOM 4701 1HD LYS X 3 -3.316 -49.871 2.373 1.00 0.00 C H \r\n> ATOM 4702 2HD LYS X 3 -2.895 -50.510 0.773 1.00 0.00 C H \r\n> ATOM 4703 1HE LYS X 3 -3.756 -52.736 1.426 1.00 0.00 C H \r\n> ATOM 4704 2HE LYS X 3 -4.239 -52.079 3.005 1.00 0.00 C H \r\n> ATOM 4705 1HZ LYS X 3 -6.079 -52.116 1.462 1.00 0.00 C H \r\n> ATOM 4706 2HZ LYS X 3 -5.713 -50.557 1.854 1.00 0.00 C H \r\n> ATOM 4707 3HZ LYS X 3 -5.257 -51.171 0.388 1.00 0.00 C H \r\n> ATOM 4708 N ILE X 4 0.556 -47.358 1.411 1.00 0.00 C N \r\n> ATOM 4709 CA ILE X 4 1.525 -46.270 1.541 1.00 0.00 C C \r\n> ATOM 4710 C ILE X 4 2.573 -46.469 2.644 1.00 0.00 C C \r\n> ATOM 4711 O ILE X 4 3.684 -45.953 2.534 1.00 0.00 C O \r\n> ATOM 4712 CB ILE X 4 0.790 -44.922 1.754 1.00 0.00 C C \r\n> ATOM 4713 CG1 ILE X 4 -0.095 -45.006 3.073 1.00 0.00 C C \r\n> ATOM 4714 CG2 ILE X 4 -0.039 -44.547 0.505 1.00 0.00 C C \r\n> ATOM 4715 CD1 ILE X 4 -0.696 -43.731 3.546 1.00 0.00 C C \r\n> ATOM 4716 H ILE X 4 -0.434 -47.176 1.478 1.00 0.00 C H \r\n> ATOM 4717 HA ILE X 4 2.062 -46.205 0.602 1.00 0.00 C H \r\n> ATOM 4718 HB ILE X 4 1.541 -44.145 1.916 1.00 0.00 C H \r\n> ATOM 4719 1HG1 ILE X 4 -0.906 -45.711 2.900 1.00 0.00 C H \r\n> ATOM 4720 2HG1 ILE X 4 0.499 -45.359 3.895 1.00 0.00 C H \r\n> ATOM 4721 1HG2 ILE X 4 -0.525 -43.580 0.651 1.00 0.00 C H \r\n> ATOM 4722 2HG2 ILE X 4 0.601 -44.490 -0.364 1.00 0.00 C H \r\n> ATOM 4723 3HG2 ILE X 4 -0.790 -45.298 0.329 1.00 0.00 C H \r\n> ATOM 4724 1HD1 ILE X 4 -1.267 -43.927 4.446 1.00 0.00 C H \r\n> ATOM 4725 2HD1 ILE X 4 0.094 -43.055 3.768 1.00 0.00 C H \r\n> ATOM 4726 3HD1 ILE X 4 -1.349 -43.294 2.804 1.00 0.00 C H \r\n> ATOM 4727 N ASP X 5 2.246 -47.210 3.693 1.00 0.00 C N \r\n> ATOM 4728 CA ASP X 5 3.167 -47.500 4.766 1.00 0.00 C C \r\n> ATOM 4729 C ASP X 5 3.599 -48.967 4.809 1.00 0.00 C C \r\n> ATOM 4730 O ASP X 5 4.169 -49.420 5.801 1.00 0.00 C O \r\n> ATOM 4731 CB ASP X 5 2.508 -47.054 6.061 1.00 0.00 C C \r\n> ATOM 4732 CG ASP X 5 1.170 -47.742 6.257 1.00 0.00 C C \r\n> ATOM 4733 OD1 ASP X 5 0.681 -48.325 5.281 1.00 0.00 C O \r\n> ATOM 4734 OD2 ASP X 5 0.623 -47.676 7.339 1.00 0.00 C O \r\n> ATOM 4735 H ASP X 5 1.303 -47.611 3.808 1.00 0.00 C H \r\n> ATOM 4736 HA ASP X 5 4.057 -46.893 4.614 1.00 0.00 C H \r\n> ATOM 4737 1HB ASP X 5 3.151 -47.278 6.909 1.00 0.00 C H \r\n> ATOM 4738 2HB ASP X 5 2.354 -45.977 6.030 1.00 0.00 C H \r\n> ATOM 4739 N ASN X 6 3.323 -49.709 3.726 1.00 0.00 C N \r\n> ATOM 4740 CA ASN X 6 3.666 -51.121 3.617 1.00 0.00 C C \r\n> ATOM 4741 C ASN X 6 3.607 -51.545 2.161 1.00 0.00 C C \r\n> ATOM 4742 O ASN X 6 2.598 -52.093 1.695 1.00 0.00 C O \r\n> ATOM 4743 CB ASN X 6 2.726 -51.976 4.470 1.00 0.00 C C \r\n> ATOM 4744 CG ASN X 6 3.114 -53.436 4.505 1.00 0.00 C C \r\n> ATOM 4745 OD1 ASN X 6 4.059 -53.871 3.830 1.00 0.00 C O \r\n> ATOM 4746 ND2 ASN X 6 2.393 -54.205 5.287 1.00 0.00 C N \r\n> ATOM 4747 H ASN X 6 2.894 -49.251 2.918 1.00 0.00 C H \r\n> ATOM 4748 HA ASN X 6 4.686 -51.261 3.970 1.00 0.00 C H \r\n> ATOM 4749 1HB ASN X 6 2.711 -51.597 5.493 1.00 0.00 C H \r\n> ATOM 4750 2HB ASN X 6 1.719 -51.903 4.088 1.00 0.00 C H \r\n> ATOM 4751 1HD2 ASN X 6 2.593 -55.184 5.356 1.00 0.00 C H \r\n> ATOM 4752 2HD2 ASN X 6 1.640 -53.809 5.813 1.00 0.00 C H \r\n> ATOM 4753 N LEU X 7 4.698 -51.358 1.425 1.00 0.00 C N \r\n> ATOM 4754 CA LEU X 7 4.636 -51.544 -0.018 1.00 0.00 C C \r\n> ATOM 4755 C LEU X 7 4.308 -52.970 -0.442 1.00 0.00 C C \r\n> ATOM 4756 O LEU X 7 3.605 -53.178 -1.430 1.00 0.00 C O \r\n> ATOM 4757 CB LEU X 7 5.939 -51.072 -0.667 1.00 0.00 C C \r\n> ATOM 4758 CG LEU X 7 6.216 -49.520 -0.593 1.00 0.00 C C \r\n> ATOM 4759 CD1 LEU X 7 7.613 -49.259 -1.142 1.00 0.00 C C \r\n> ATOM 4760 CD2 LEU X 7 5.148 -48.720 -1.398 1.00 0.00 C C \r\n> ATOM 4761 H LEU X 7 5.533 -50.982 1.861 1.00 0.00 C H \r\n> ATOM 4762 HA LEU X 7 3.825 -50.923 -0.390 1.00 0.00 C H \r\n> ATOM 4763 1HB LEU X 7 6.770 -51.585 -0.184 1.00 0.00 C H \r\n> ATOM 4764 2HB LEU X 7 5.923 -51.359 -1.715 1.00 0.00 C H \r\n> ATOM 4765 HG LEU X 7 6.199 -49.190 0.440 1.00 0.00 C H \r\n> ATOM 4766 1HD1 LEU X 7 7.830 -48.192 -1.090 1.00 0.00 C H \r\n> ATOM 4767 2HD1 LEU X 7 8.348 -49.804 -0.557 1.00 0.00 C H \r\n> ATOM 4768 3HD1 LEU X 7 7.665 -49.584 -2.171 1.00 0.00 C H \r\n> ATOM 4769 1HD2 LEU X 7 5.381 -47.666 -1.328 1.00 0.00 C H \r\n> ATOM 4770 2HD2 LEU X 7 5.165 -49.029 -2.437 1.00 0.00 C H \r\n> ATOM 4771 3HD2 LEU X 7 4.147 -48.873 -0.994 1.00 0.00 C H \r\n> ATOM 4772 N ASP X 8 4.719 -53.963 0.338 1.00 0.00 C N \r\n> ATOM 4773 CA ASP X 8 4.449 -55.357 -0.006 1.00 0.00 C C \r\n> ATOM 4774 C ASP X 8 2.950 -55.685 0.011 1.00 0.00 C C \r\n> ATOM 4775 O ASP X 8 2.515 -56.636 -0.646 1.00 0.00 C O \r\n> ATOM 4776 CB ASP X 8 5.165 -56.295 0.965 1.00 0.00 C C \r\n> ATOM 4777 CG ASP X 8 6.690 -56.336 0.803 1.00 0.00 C C \r\n> ATOM 4778 OD1 ASP X 8 7.201 -55.873 -0.189 1.00 0.00 C O \r\n> ATOM 4779 OD2 ASP X 8 7.330 -56.839 1.686 1.00 0.00 C O \r\n> ATOM 4780 H ASP X 8 5.283 -53.749 1.149 1.00 0.00 C H \r\n> ATOM 4781 HA ASP X 8 4.825 -55.543 -1.013 1.00 0.00 C H \r\n> ATOM 4782 1HB ASP X 8 4.938 -55.985 1.993 1.00 0.00 C H \r\n> ATOM 4783 2HB ASP X 8 4.770 -57.304 0.850 1.00 0.00 C H \r\n4799c4799\r\n< pose -1798.05 226.773 1373.03 -109.865 113.614 78.8604 760.212 -757.493 -1.63889 -10.311 -568.408 -69.5486 -158.151 -69.1166 -53.0013 -35.1096 0 114.232 332.338 144.818 273.89 -32.0346 62.8381 -6.91931 73.1713 4405.12 0 4289.25\r\n---\r\n> pose -1792.09 227.61 1362.43 -109.559 112.814 78.9489 756.678 -753.671 -1.57829 -9.79168 -562.382 -73.3358 -158.224 -67.0685 -52.2148 -35.1096 0 114.354 332.476 142.903 274.091 -31.9636 60.7241 -6.91931 73.6926 4404.38 0 4287.2\r\n4910,4915c4910,4915\r\n< ARG_111 -7.82186 1.00169 8.43707 -1.59298 0.7369 1.53513 4.5532 -4.09253 -0 -0 -3.8843 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.13083\r\n< ASP_112 -2.33852 0.28594 3.60893 -0.20591 0.00877 0.70159 1.20157 -1.57481 -0.00064 -0.00471 -0.03594 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.47546\r\n< GLN_113 -5.11797 0.2817 4.72928 -0.31928 0.0758 0.299 2.10389 -2.21047 -0.01567 -0.13293 -2.09809 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -0.36061\r\n< ALA_114 -4.8018 1.03158 3.06525 -0.02617 0.00346 0 2.11467 -2.22676 -0.00189 -0.0052 -0.36438 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 2.49679\r\n< GLU_115 -5.51284 0.1937 5.12513 -0.30594 0.04699 0.30227 1.44277 -2.34553 -0 -0 -1.3196 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 0.75755\r\n< HIS_116 -4.7951 0.21237 4.86279 -0.42639 0.01012 0.50815 1.50437 -2.30293 -0.00354 -0.03238 -0.49507 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.64753\r\n---\r\n> ARG_111 -7.8216 1.00169 8.43707 -1.59298 0.7369 1.53513 4.5532 -4.09253 -0 -0 -3.88449 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.1309\r\n> ASP_112 -1.9607 0.27768 3.14525 -0.20591 0.00877 0.70159 0.8577 -1.40541 -0.00064 -0.00471 0.32456 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.56738\r\n> GLN_113 -4.04848 0.24994 3.99227 -0.31928 0.0758 0.299 2.02534 -1.88538 -0.00468 -0.01834 -2.44745 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -0.03714\r\n> ALA_114 -3.96534 1.03158 2.59047 -0.02617 0.00346 0 1.82937 -1.92072 -0.00189 -0.0052 -0.04772 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 3.19586\r\n> GLU_115 -2.49146 0.06086 2.78381 -0.30594 0.04699 0.30227 0.5547 -1.23349 -0 -0 -0.23919 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 2.60916\r\n> HIS_116 -4.63154 0.21114 4.84975 -0.42639 0.01012 0.50815 1.503 -2.27021 -0 -0 -0.39963 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.95953\r\n4917,4918c4917,4918\r\n< LYS_118 -6.28242 0.84133 5.10027 -0.37032 0.06931 0.15299 2.00813 -2.44822 -0 -0 -1.36215 0.21309 0 0 0 0 0 0.99012 2.01422 2.37921 0 -0.06503 0 -1.6738 0.07487 1.40773 0 3.04932\r\n< THR_119 -6.75272 1.44671 4.56421 -0.19236 0.0819 0.07297 2.63584 -2.62027 -0 -0 -1.46087 -0.33325 0 0 0 0 0 0.01279 0.35582 0.05504 0 0.01245 2.3277 -1.425 0.30409 2.09358 0 1.17865\r\n---\r\n> LYS_118 -6.28099 0.84133 5.10027 -0.37032 0.06931 0.15299 2.00813 -2.44822 -0 -0 -1.36307 0.21309 0 0 0 0 0 0.99012 2.01422 2.37921 0 -0.06503 0 -1.6738 0.07487 1.40773 0 3.04984\r\n> THR_119 -6.30399 1.44383 4.54168 -0.19236 0.0819 0.07297 2.49868 -2.5498 -0 -0 -1.30325 -0.33325 0 0 0 0 0 0.01279 0.35582 0.05504 0 0.01245 2.3277 -1.425 0.30409 2.09358 0 1.6929\r\n4922c4922\r\n< MET_123 -10.7512 1.07998 5.40695 -0.207 0.02431 0.06032 3.17768 -3.18458 -0 -0 -2.64674 -0.20488 0 0 0 0 0 0.10164 0.73604 2.23018 0 -0.02605 0 1.2334 -0.05359 1.65114 0 -1.3724\r\n---\r\n> MET_123 -10.7504 1.07998 5.40695 -0.207 0.02431 0.06032 3.17768 -3.18458 -0 -0 -2.64921 -0.20488 0 0 0 0 0 0.10164 0.73604 2.23018 0 -0.02605 0 1.2334 -0.05359 1.65114 0 -1.3741\r\n4958,4961c4958,4961\r\n< CYS_159 -4.39895 0.69799 3.11726 -0.06029 0.004 0.03992 0.70645 -1.56934 -0 -0 -0.83691 -0.50238 0 0 0 0 0 -0.03682 0.02451 0.47855 0 0.06606 0 3.2718 0.49942 2.42917 0 3.93042\r\n< THR_160 -5.28184 0.25653 4.70559 -0.19683 0.035 0.0716 2.57316 -2.42755 -0 -0 -2.59097 -0.92644 0 0 0 0 0 0.47639 0.03766 1.62969 0 -0.33996 2.33292 -1.425 -0.26109 2.28579 0 0.95464\r\n< HIS_161 -4.00577 0.49992 3.13316 -0.44913 0.00063 0.58174 1.6958 -1.72851 -0.04047 -0.09556 -1.22573 0.30881 0 0 0 0 0 0.12822 0.0341 0 2.43656 -0.03217 0 0.13443 -0.4467 1.48302 0 2.41235\r\n< LEU_162 -5.66066 1.32579 3.14477 -0.47138 0.62963 0.08388 2.14228 -1.91063 -0 -0 -0.98806 0.14879 0 0 0 0 0 0.21271 2.08677 0.79005 0 0.04879 0 0.72952 0.4024 1.16265 0 3.87728\r\n---\r\n> CYS_159 -4.29432 0.69799 3.05244 -0.06029 0.004 0.03992 0.70645 -1.53775 -0 -0 -0.87721 -0.50238 0 0 0 0 0 -0.03682 0.02451 0.47855 0 0.06606 0 3.2718 0.49942 2.42917 0 3.96152\r\n> THR_160 -5.22311 0.25202 4.47587 -0.19683 0.035 0.0716 2.54507 -2.33962 -0 -0 -2.32427 -0.92644 0 0 0 0 0 0.47639 0.03766 1.62969 0 -0.33996 2.33292 -1.425 -0.26109 2.28579 0 1.10569\r\n> HIS_D_161 -3.81221 0.43645 3.08044 -0.4069 0.04002 0.45545 1.65769 -1.67629 -0.04047 -0.09556 -1.05764 -0.36835 0 0 0 0 0 0.12822 0.0341 0 2.3844 -0.03217 0 0.13443 -0.4467 1.60788 0 2.02281\r\n> LEU_162 -5.66382 1.32579 3.16016 -0.47138 0.62963 0.08388 2.14228 -1.91505 -0 -0 -0.9758 0.14879 0 0 0 0 0 0.21271 2.08677 0.79005 0 0.04879 0 0.72952 0.4024 1.28751 0 4.02221\r\n4963,4966c4963,4966\r\n< GLY_164 -1.16357 0.21389 1.5635 -5e-05 0 0 0.20891 -0.73518 -0.01687 -0.10095 0.61323 -0.40888 0 0 0 0 0 -0.11514 0 0 0 -1.29105 0 1.2108 -0.02683 0.58654 0 0.53835\r\n< LYS_165 -5.04214 0.46053 4.77152 -0.38493 0.19398 0.33204 3.02747 -2.32048 -0.00472 -0.0204 -2.9121 0.31455 0 0 0 0 0 0.10085 3.28099 2.08364 0 0.22758 0 -1.6738 0.28101 0.79711 0 3.51269\r\n< VAL_166 -7.36525 1.00859 3.42334 -0.27305 0.26391 0.06062 2.38353 -2.5382 -0 -0 -1.9067 -0.16244 0 0 0 0 0 -0.02335 1.29712 0.43229 0 -0.79537 0 2.085 0.37456 1.36876 0 -0.36664\r\n< ILE_167 -7.44755 0.43709 1.79621 -0.46615 0.39229 0.10494 2.56079 -2.22006 -0.00174 -0.005 -2.14433 -0.1051 0 0 0 0 0 0.1675 0.07619 0.33728 0 -0.74016 0 1.0317 -0.48231 1.37717 0 -5.33125\r\n---\r\n> GLY_164 -1.15892 0.21389 1.56541 -5e-05 0 0 0.21001 -0.73607 -0.01687 -0.10095 0.64156 -0.40888 0 0 0 0 0 -0.11514 0 0 0 -1.29105 0 1.2108 -0.02683 0.58654 0 0.57345\r\n> LYS_165 -5.0198 0.46053 4.88758 -0.38493 0.19398 0.33204 3.01634 -2.35671 -0.00472 -0.0204 -2.93232 0.31455 0 0 0 0 0 0.10085 3.28099 2.08364 0 0.22758 0 -1.6738 0.28101 0.79711 0 3.58351\r\n> VAL_166 -7.35837 0.94962 3.53178 -0.27305 0.26391 0.06062 2.38353 -2.56396 -0 -0 -1.94812 -0.16244 0 0 0 0 0 -0.02335 1.29712 0.43229 0 -0.79537 0 2.085 0.37456 1.36876 0 -0.37746\r\n> ILE_167 -7.44758 0.43709 1.79621 -0.46615 0.39229 0.10494 2.56079 -2.22006 -0.00174 -0.005 -2.14922 -0.1051 0 0 0 0 0 0.1675 0.07619 0.33728 0 -0.74016 0 1.0317 -0.48231 1.37717 0 -5.33616\r\n4983,4985c4983,4985\r\n< PRO_184 -2.0612 0.20572 1.1674 -0.0735 0 0.0456 0.34777 -0.53527 -0.01687 -0.10095 0.21685 0.71449 0 0 0 0 0 0.46315 0.13838 0.78351 0 1.30025 0 -5.1227 1.63258 3.40985 0 2.51507\r\n< ALA_185 -3.06795 0.16605 1.7328 -0.02173 0 0 0.4067 -1.16001 -0.0115 -0.11083 -0.14884 -0.42537 0 0 0 0 0 0.09207 0 0 0 -0.56136 0 2.3386 0.41419 0.94533 0 0.58816\r\n< GLU_186 -4.91143 0.35839 4.96671 -0.25728 0.04101 0.2814 1.78703 -2.16637 -0 -0 0.97958 -0.21104 0 0 0 -0.41519 0 0.31395 0.40375 0 3.66831 0.12971 0 -2.5358 -0.03409 1.90275 0 4.30139\r\n---\r\n> PRO_184 -2.06116 0.20572 1.1674 -0.0735 0 0.0456 0.34777 -0.53527 -0.01687 -0.10095 0.21685 0.71449 0 0 0 0 0 0.46315 0.13838 0.78351 0 1.30025 0 -5.1227 1.63258 3.40985 0 2.51511\r\n> ALA_185 -3.06859 0.16605 1.7328 -0.02173 0 0 0.4067 -1.16001 -0.0115 -0.11083 -0.14879 -0.42537 0 0 0 0 0 0.09207 0 0 0 -0.56136 0 2.3386 0.41419 0.94533 0 0.58757\r\n> GLU_186 -4.91116 0.35839 4.96671 -0.25728 0.04101 0.2814 1.78703 -2.16637 -0 -0 0.94631 -0.21104 0 0 0 -0.41519 0 0.31395 0.40375 0 3.66831 0.12971 0 -2.5358 -0.03409 1.90275 0 4.26838\r\n4987,4989c4987,4989\r\n< GLY_188 -3.78942 0.21201 3.3882 -5e-05 0 0 1.9777 -1.87058 -0 -0 -0.67375 -0.43103 0 0 0 0 0 0.13913 0 0 0 0.61716 0 1.2108 0.04228 1.30571 0 2.12815\r\n< GLN_189 -4.78512 0.75696 3.99092 -0.25981 0.04084 0.16319 1.76835 -2.13065 -0.00064 -0.01498 -0.96989 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 1.95215\r\n< GLU_190 -5.74646 0.24234 6.28741 -0.39139 0.08396 0.74628 2.83183 -2.78846 -0.01634 -0.10479 -1.66224 -0.50087 0 0 -0.73293 0 0 -0.04808 0.66273 0 3.76087 -0.29603 0 -2.5358 -0.14085 1.54401 0 1.19519\r\n---\r\n> GLY_188 -3.7913 0.21201 3.3882 -5e-05 0 0 1.9777 -1.87058 -0 -0 -0.56814 -0.43103 0 0 0 0 0 0.13913 0 0 0 0.61716 0 1.2108 0.04228 1.30571 0 2.23188\r\n> GLN_189 -3.80848 0.74594 3.66148 -0.25981 0.04084 0.16319 1.53905 -1.87013 -0 -0 -0.67008 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 2.93498\r\n> GLU_190 -5.74646 0.24234 6.28741 -0.39139 0.08396 0.74628 2.83183 -2.78846 -0.01634 -0.10479 -1.66224 -0.50087 0 0 -0.73293 0 0 -0.04808 0.66273 0 3.76087 -0.29603 0 -2.5358 -0.14085 1.54401 0 1.1952\r\n4991,4992c4991,4992\r\n< ALA_192 -6.0078 1.07952 3.58004 -0.02046 0 0 2.71401 -2.76879 -0 -0 -2.47201 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.61874\r\n< TYR_193 -9.02437 1.05146 6.93336 -0.8859 0.05434 0.38426 3.28764 -3.34023 -0 -0 -2.36504 -0.27276 0 0 0 0 0 -0.04494 0.02529 0 2.61679 0.08518 0 0.96414 0.17612 1.31445 0 0.95978\r\n---\r\n> ALA_192 -5.9546 1.07952 3.63917 -0.02046 0 0 2.71401 -2.76879 -0 -0 -2.48208 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.51649\r\n> TYR_193 -8.91311 1.05146 6.96524 -0.8859 0.05434 0.38426 3.28764 -3.32814 -0 -0 -2.37172 -0.27276 0 0 0 0 0 -0.04494 0.02529 0 2.61679 0.08518 0 0.96414 0.17612 1.31445 0 1.10833\r\n4995c4995\r\n< LEU_196 -7.13457 0.47309 3.84059 -0.71256 0.43622 0.28093 2.35847 -2.60672 -0 -0 -1.57963 0.14175 0 0 0 0 0 0.23549 0.3733 0.82754 0 -0.20601 0 0.72952 0.20063 1.05339 0 -1.28856\r\n---\r\n> LEU_196 -7.13147 0.47309 3.84059 -0.71256 0.43622 0.28093 2.35847 -2.60672 -0 -0 -1.58468 0.14175 0 0 0 0 0 0.23549 0.3733 0.82754 0 -0.20601 0 0.72952 0.20063 1.05339 0 -1.29051\r\n5016,5022c5016,5022\r\n< SER_217 -5.564 0.58077 6.48413 -0.03953 0.00145 0.07303 3.39532 -2.97215 -0.00943 -0.12537 -2.08676 -0.80548 0 0 -0.76358 0 0 -0.10537 0.29019 0.43619 0 0.21081 0.81821 -1.1772 0.39686 1.32095 0 0.35905\r\n< THR_218 -3.54292 0.11027 3.90371 -0.12196 0.0554 0.05234 2.02457 -1.9406 -0.00691 -0.10491 -0.95685 -0.90634 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.27651 -1.425 0.33438 1.0245 0 2.02619\r\n< THR_219 -6.33562 1.10211 4.47645 -0.19074 0.03759 0.06917 2.34551 -2.8238 -0.01605 -0.20903 -1.90848 -0.89834 0 0 -0.39321 0 0 0.38179 0.68428 0.07583 0 -0.02374 4.43191 -1.425 0.27221 0.99298 0 0.64579\r\n< VAL_220 -8.53225 0.67221 3.81362 -0.30709 0.2565 0.06943 3.07702 -3.08094 -0 -0 -1.49686 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.43047 0 -2.21419\r\n< LYS_221 -7.27905 0.32071 8.73759 -0.35782 0.04108 0.18203 4.36477 -3.9053 -0 -0 -4.97352 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.61378\r\n< ALA_222 -4.64164 0.27645 4.39904 -0.02228 0 0 3.02144 -2.5806 -0 -0 -2.20268 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 1.23109\r\n< ALA_223 -4.82456 0.62705 3.82234 -0.02229 0 0 2.84223 -2.51724 -0 -0 -2.43599 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 0.01886\r\n---\r\n> SER_217 -5.56331 0.58077 6.48413 -0.03953 0.00145 0.07303 3.38952 -2.97215 -0 -0 -2.15598 -0.80548 0 0 -0.76358 0 0 -0.10537 0.29019 0.43619 0 0.21081 0.81821 -1.1772 0.39686 1.32095 0 0.41952\r\n> THR_218 -4.79069 0.22608 3.54249 -0.11763 0.0554 0.05234 2.05109 -2.05128 -0.01786 -0.18079 -0.69237 -1.23486 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.28232 -1.425 0.33438 1.02419 0 0.30781\r\n> THR_219 -5.9926 1.28188 3.51853 -0.18432 0.03755 0.06917 2.00499 -2.47474 -0.00694 -0.09342 -0.75382 -0.34738 0 0 0 0 0 0.38179 0.68428 0.07583 0 -0.02374 2.31222 -1.425 0.27221 0.98212 0 0.3186\r\n> VAL_220 -8.5336 0.67221 3.81245 -0.30709 0.2565 0.06943 3.07702 -3.0805 -0 -0 -1.45486 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.41992 0 -2.18479\r\n> LYS_221 -7.39428 0.32071 8.72356 -0.35782 0.04108 0.18203 4.36477 -3.932 -0 -0 -4.96465 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.76087\r\n> ALA_222 -5.41258 0.40239 4.09049 -0.02228 0 0 3.10254 -2.70578 -0 -0 -2.21901 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 0.21713\r\n> ALA_223 -4.82475 0.62705 3.82234 -0.02229 0 0 2.84223 -2.51724 -0 -0 -2.43611 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 0.01855\r\n5024,5025c5024,5025\r\n< TRP_225 -4.75602 0.57939 4.46126 -1.42801 0.13509 0.62396 2.06945 -2.39414 -0 -0 -1.47515 -0.44415 0 0 0 0 0 0.28193 0.49683 0 1.98694 -0.3345 0 3.035 0.42961 1.88571 0 5.1532\r\n< TRP_226 -9.03437 0.98583 2.96226 -1.36102 0.38009 0.55555 2.34861 -2.49635 -0 -0 -1.44799 -0.24272 0 0 0 -0.51866 0 0.36288 1.00922 0 1.74953 -0.28814 0 3.035 0.35889 2.29909 0 0.65771\r\n---\r\n> TRP_225 -6.44227 0.80953 3.87375 -1.42801 0.13509 0.62396 2.06945 -2.49459 -0 -0 -1.506 -0.44415 0 0 0 0 0 0.28193 0.49683 0 1.98694 -0.3345 0 3.035 0.42961 1.88571 0 2.97827\r\n> TRP_226 -9.03527 0.98583 2.96226 -1.36102 0.38009 0.55555 2.34861 -2.49635 -0 -0 -1.44603 -0.24272 0 0 0 -0.51866 0 0.36288 1.00922 0 1.74953 -0.28814 0 3.035 0.35889 2.29909 0 0.65877\r\n5052c5052\r\n< LYS_253 -6.65359 0.75841 7.25945 -0.31987 0.03231 0.14729 3.5082 -3.28487 -0.04047 -0.09556 -3.11664 -0.09464 0 0 0 0 0 0.05339 1.17157 1.76294 0 -0.04757 0 -1.6738 -0.20371 0.91005 0 0.07291\r\n---\r\n> LYS_253 -6.65371 0.75841 7.25945 -0.31987 0.03231 0.14729 3.5082 -3.28487 -0.04047 -0.09556 -3.11577 -0.09464 0 0 0 0 0 0.05339 1.17157 1.76294 0 -0.04757 0 -1.6738 -0.20371 0.91005 0 0.07365\r\n5099,5106c5099,5106\r\n< SER_300 -3.2509 0.35544 3.24136 -0.03003 0.02033 0.02866 1.37462 -1.65225 -0.05324 -0.27522 -0.53776 0.19682 0 0 0 0 0 -0.06019 0.07111 0.58603 0 0.02073 0.60871 -1.1772 0.08792 0.43687 0 -0.00819\r\n< LEU_301 -4.57023 0.17759 3.10995 -0.70085 0.93586 0.33083 2.00022 -1.87219 -0.00354 -0.03238 -2.33737 -0.34722 0 0 0 0 0 -0.09343 0.16254 0.86538 0 0.60756 0 0.72952 0.60916 0.66663 0 0.23801\r\n< LYS_302 -7.27225 0.37852 6.8644 -0.44972 0.06948 0.17278 2.42628 -3.12152 -0.04225 -0.16064 -0.74669 0.16514 0 0 0 0 0 0.28651 0.0338 3.1439 0 0.01948 0 -1.6738 0.40525 0.92553 0 1.42419\r\n< ILE_303 -3.85542 0.37719 3.02255 -0.71091 0.39757 0.26216 0.72623 -1.51824 -0 -0 -0.05659 0.35421 0 0 0 0 0 -0.07546 0.04987 0.90864 0 0.0931 0 1.0317 -0.04542 0.69802 0 1.65922\r\n< ASP_304 -2.41243 0.30263 2.33826 -0.12627 0.02651 0.39477 0.29808 -1.07599 -0 -0 0.06935 -0.23552 0 0 0 0 0 -0.06587 0.02405 0 2.32144 -0.31145 0 -2.2837 -0.3138 0.48568 0 -0.56427\r\n< ASN_305 -4.90182 0.2604 6.0603 -0.32901 0.10017 0.61983 2.98707 -2.78492 -0 -0 -3.18903 -0.79101 0 0 0 0 0 0.12728 0.01321 0 1.73822 -0.91674 0 -0.87355 0.28274 0.4399 0 -1.15697\r\n< LEU_306 -3.58389 0.22508 4.01625 -0.50946 0.31967 0.13302 1.97848 -2.06107 -0 -0 -1.36217 0.22772 0 0 0 0 0 -0.05656 0.02911 0.30092 0 -0.27516 0 0.72952 0.62454 0.52326 0 1.25926\r\n< ASP_307 -2.84145 0.18106 3.74191 -0.12014 0.01746 0.37408 1.5504 -1.70131 -0 -0 -1.67563 -0.39423 0 0 -0.39321 0 0 0.28273 0.00021 0 1.89078 -0.06316 0 -2.2837 -0.04258 0.56678 0 -0.91002\r\n---\r\n> SER_300 -3.60004 0.41767 3.9552 -0.02975 0.02274 0.02887 1.39683 -1.78263 -0.02514 -0.09428 -0.89084 0.07901 0 0 0 0 0 -0.02505 0.03491 0.56818 0 -0.04091 0.6086 -1.1772 -0.14402 0.31702 0 -0.38082\r\n> LEU_301 -3.65745 0.38566 2.80009 -0.52406 0.22145 0.16574 1.17092 -1.53263 -0 -0 -1.13108 -0.07704 0 0 0 0 0 -0.04429 0.10642 0.27193 0 0.64875 0 0.72952 0.59047 0.27694 0 0.40132\r\n> LYS_302 -5.12804 0.28921 5.72635 -0.48196 0.12913 0.28208 2.23406 -2.54145 -0.02514 -0.09428 -1.67435 -0.0319 0 0 0 0 0 0.09327 0.01612 1.79508 0 -0.02118 0 -1.6738 0.56803 0.37514 0 -0.16362\r\n> ILE_303 -4.4905 0.59229 1.03815 -0.49614 0.20884 0.09897 0.72185 -1.13952 -0 -0 0.24196 0.44248 0 0 0 0 0 -0.05052 0.12374 0.97354 0 0.23982 0 1.0317 -0.01255 0.6208 0 0.14492\r\n> ASP_304 -2.22273 0.3244 2.88013 -0.24014 0.08451 0.81305 0.72449 -1.21901 -0 -0 -0.11619 -3.68294 0 0 0 0 0 -0.06064 0.22492 0 2.66374 -0.29369 0 -2.2837 -0.15706 0.6927 0 -1.86816\r\n> ASN_305 -4.96609 0.2064 6.28428 -0.34075 0.09214 0.66373 3.16299 -2.88463 -0 -0 -2.89169 -0.76243 0 0 0 0 0 0.21568 0.00469 0 1.73864 -0.92532 0 -0.87355 0.59157 0.53577 0 -0.14855\r\n> LEU_306 -4.79286 0.38864 3.35066 -0.49528 0.27898 0.12461 2.05235 -2.12898 -0.01092 -0.08737 -0.92493 0.25164 0 0 0 0 0 -0.05006 0.01061 0.28149 0 -0.30395 0 0.72952 0.79761 0.50374 0 -0.02451\r\n> ASP_307 -1.8395 0.15343 2.38925 -0.11462 0.0099 0.35389 0.62302 -1.11608 -0 -0 -0.15583 -0.37543 0 0 0 0 0 0.38852 0.00083 0 1.80084 -0.0581 0 -2.2837 -0.10491 0.4551 0 0.12661\r\n5110,5111c5110,5111\r\n< complexscore 4289.25\r\n< dH -16.687\r\n---\r\n> complexscore 4287.2\r\n> dH -13.2395\r\n5113,5116c5113,5116\r\n< ligscore 5.32011\r\n< ranking_prerelax 2\r\n< recscore 4300.62\r\n< score 4289.25\r\n---\r\n> ligscore 1.00871\r\n> ranking_prerelax 1\r\n> recscore 4299.43\r\n> score 4287.2\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0002.pdb /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0002.pdb\r\n1065c1065\r\n< ATOM 1055 HG1 THR A 125 38.945 -30.569 -8.282 1.00 0.00 A H \r\n---\r\n> ATOM 1055 HG1 THR A 125 39.021 -30.337 -8.480 1.00 0.00 A H \r\n4666,4793c4666,4793\r\n< ATOM 4656 N SER X 1 9.070 -52.226 0.880 1.00 0.00 C N \r\n< ATOM 4657 CA SER X 1 9.988 -52.490 1.975 1.00 0.00 C C \r\n< ATOM 4658 C SER X 1 9.327 -52.410 3.348 1.00 0.00 C C \r\n< ATOM 4659 O SER X 1 10.010 -52.404 4.370 1.00 0.00 C O \r\n< ATOM 4660 CB SER X 1 11.160 -51.522 1.944 1.00 0.00 C C \r\n< ATOM 4661 OG SER X 1 11.956 -51.708 0.804 1.00 0.00 C O \r\n< ATOM 4662 H SER X 1 8.772 -51.256 0.769 1.00 0.00 C H \r\n< ATOM 4663 HA SER X 1 10.387 -53.494 1.848 1.00 0.00 C H \r\n< ATOM 4664 1HB SER X 1 10.774 -50.494 1.956 1.00 0.00 C H \r\n< ATOM 4665 2HB SER X 1 11.763 -51.656 2.834 1.00 0.00 C H \r\n< ATOM 4666 HG SER X 1 12.671 -51.061 0.875 1.00 0.00 C H \r\n< ATOM 4667 N LEU X 2 7.998 -52.309 3.353 1.00 0.00 C N \r\n< ATOM 4668 CA LEU X 2 7.166 -52.143 4.529 1.00 0.00 C C \r\n< ATOM 4669 C LEU X 2 7.400 -50.813 5.214 1.00 0.00 C C \r\n< ATOM 4670 O LEU X 2 7.284 -50.684 6.440 1.00 0.00 C O \r\n< ATOM 4671 CB LEU X 2 7.433 -53.274 5.554 1.00 0.00 C C \r\n< ATOM 4672 CG LEU X 2 7.317 -54.735 5.039 1.00 0.00 C C \r\n< ATOM 4673 CD1 LEU X 2 7.650 -55.680 6.187 1.00 0.00 C C \r\n< ATOM 4674 CD2 LEU X 2 5.921 -54.996 4.497 1.00 0.00 C C \r\n< ATOM 4675 H LEU X 2 7.502 -52.345 2.458 1.00 0.00 C H \r\n< ATOM 4676 HA LEU X 2 6.122 -52.179 4.219 1.00 0.00 C H \r\n< ATOM 4677 1HB LEU X 2 8.414 -53.138 5.994 1.00 0.00 C H \r\n< ATOM 4678 2HB LEU X 2 6.708 -53.165 6.346 1.00 0.00 C H \r\n< ATOM 4679 HG LEU X 2 8.045 -54.906 4.249 1.00 0.00 C H \r\n< ATOM 4680 1HD1 LEU X 2 7.598 -56.712 5.838 1.00 0.00 C H \r\n< ATOM 4681 2HD1 LEU X 2 8.660 -55.472 6.543 1.00 0.00 C H \r\n< ATOM 4682 3HD1 LEU X 2 6.941 -55.539 7.002 1.00 0.00 C H \r\n< ATOM 4683 1HD2 LEU X 2 5.858 -56.020 4.144 1.00 0.00 C H \r\n< ATOM 4684 2HD2 LEU X 2 5.188 -54.837 5.286 1.00 0.00 C H \r\n< ATOM 4685 3HD2 LEU X 2 5.717 -54.325 3.667 1.00 0.00 C H \r\n< ATOM 4686 N LYS X 3 7.711 -49.773 4.422 1.00 0.00 C N \r\n< ATOM 4687 CA LYS X 3 7.882 -48.444 4.942 1.00 0.00 C C \r\n< ATOM 4688 C LYS X 3 6.727 -47.598 4.425 1.00 0.00 C C \r\n< ATOM 4689 O LYS X 3 6.285 -47.781 3.295 1.00 0.00 C O \r\n< ATOM 4690 CB LYS X 3 9.224 -47.860 4.512 1.00 0.00 C C \r\n< ATOM 4691 CG LYS X 3 10.459 -48.666 4.925 1.00 0.00 C C \r\n< ATOM 4692 CD LYS X 3 10.628 -48.697 6.452 1.00 0.00 C C \r\n< ATOM 4693 CE LYS X 3 11.916 -49.386 6.866 1.00 0.00 C C \r\n< ATOM 4694 NZ LYS X 3 12.033 -49.471 8.351 1.00 0.00 C N \r\n< ATOM 4695 H LYS X 3 7.802 -49.895 3.407 1.00 0.00 C H \r\n< ATOM 4696 HA LYS X 3 7.815 -48.458 6.019 1.00 0.00 C H \r\n< ATOM 4697 1HB LYS X 3 9.238 -47.762 3.448 1.00 0.00 C H \r\n< ATOM 4698 2HB LYS X 3 9.317 -46.875 4.921 1.00 0.00 C H \r\n< ATOM 4699 1HG LYS X 3 10.359 -49.689 4.565 1.00 0.00 C H \r\n< ATOM 4700 2HG LYS X 3 11.339 -48.220 4.474 1.00 0.00 C H \r\n< ATOM 4701 1HD LYS X 3 10.627 -47.675 6.856 1.00 0.00 C H \r\n< ATOM 4702 2HD LYS X 3 9.803 -49.247 6.902 1.00 0.00 C H \r\n< ATOM 4703 1HE LYS X 3 11.940 -50.392 6.446 1.00 0.00 C H \r\n< ATOM 4704 2HE LYS X 3 12.768 -48.821 6.481 1.00 0.00 C H \r\n< ATOM 4705 1HZ LYS X 3 12.896 -49.926 8.613 1.00 0.00 C H \r\n< ATOM 4706 2HZ LYS X 3 12.020 -48.522 8.742 1.00 0.00 C H \r\n< ATOM 4707 3HZ LYS X 3 11.251 -49.996 8.720 1.00 0.00 C H \r\n< ATOM 4708 N ILE X 4 6.318 -46.589 5.170 1.00 0.00 C N \r\n< ATOM 4709 CA ILE X 4 5.176 -45.811 4.704 1.00 0.00 C C \r\n< ATOM 4710 C ILE X 4 5.438 -45.061 3.382 1.00 0.00 C C \r\n< ATOM 4711 O ILE X 4 4.506 -44.785 2.624 1.00 0.00 C O \r\n< ATOM 4712 CB ILE X 4 4.703 -44.842 5.815 1.00 0.00 C C \r\n< ATOM 4713 CG1 ILE X 4 3.262 -44.323 5.535 1.00 0.00 C C \r\n< ATOM 4714 CG2 ILE X 4 5.664 -43.650 5.942 1.00 0.00 C C \r\n< ATOM 4715 CD1 ILE X 4 2.129 -45.344 5.585 1.00 0.00 C C \r\n< ATOM 4716 H ILE X 4 6.732 -46.440 6.085 1.00 0.00 C H \r\n< ATOM 4717 HA ILE X 4 4.375 -46.507 4.514 1.00 0.00 C H \r\n< ATOM 4718 HB ILE X 4 4.683 -45.366 6.761 1.00 0.00 C H \r\n< ATOM 4719 1HG1 ILE X 4 3.042 -43.548 6.270 1.00 0.00 C H \r\n< ATOM 4720 2HG1 ILE X 4 3.240 -43.902 4.556 1.00 0.00 C H \r\n< ATOM 4721 1HG2 ILE X 4 5.325 -42.998 6.746 1.00 0.00 C H \r\n< ATOM 4722 2HG2 ILE X 4 6.644 -44.010 6.171 1.00 0.00 C H \r\n< ATOM 4723 3HG2 ILE X 4 5.699 -43.065 5.030 1.00 0.00 C H \r\n< ATOM 4724 1HD1 ILE X 4 1.196 -44.823 5.371 1.00 0.00 C H \r\n< ATOM 4725 2HD1 ILE X 4 2.258 -46.126 4.846 1.00 0.00 C H \r\n< ATOM 4726 3HD1 ILE X 4 2.076 -45.797 6.577 1.00 0.00 C H \r\n< ATOM 4727 N ASP X 5 6.700 -44.721 3.101 1.00 0.00 C N \r\n< ATOM 4728 CA ASP X 5 7.060 -44.035 1.856 1.00 0.00 C C \r\n< ATOM 4729 C ASP X 5 7.667 -45.013 0.836 1.00 0.00 C C \r\n< ATOM 4730 O ASP X 5 8.209 -44.593 -0.192 1.00 0.00 C O \r\n< ATOM 4731 CB ASP X 5 8.091 -42.966 2.184 1.00 0.00 C C \r\n< ATOM 4732 CG ASP X 5 8.243 -41.859 1.157 1.00 0.00 C C \r\n< ATOM 4733 OD1 ASP X 5 9.348 -41.439 0.903 1.00 0.00 C O \r\n< ATOM 4734 OD2 ASP X 5 7.267 -41.464 0.624 1.00 0.00 C O \r\n< ATOM 4735 H ASP X 5 7.441 -44.922 3.765 1.00 0.00 C H \r\n< ATOM 4736 HA ASP X 5 6.169 -43.576 1.429 1.00 0.00 C H \r\n< ATOM 4737 1HB ASP X 5 7.806 -42.513 3.135 1.00 0.00 C H \r\n< ATOM 4738 2HB ASP X 5 9.059 -43.450 2.330 1.00 0.00 C H \r\n< ATOM 4739 N ASN X 6 7.616 -46.305 1.131 1.00 0.00 C N \r\n< ATOM 4740 CA ASN X 6 8.183 -47.334 0.278 1.00 0.00 C C \r\n< ATOM 4741 C ASN X 6 7.549 -48.655 0.683 1.00 0.00 C C \r\n< ATOM 4742 O ASN X 6 8.169 -49.482 1.363 1.00 0.00 C O \r\n< ATOM 4743 CB ASN X 6 9.696 -47.357 0.363 1.00 0.00 C C \r\n< ATOM 4744 CG ASN X 6 10.335 -48.259 -0.633 1.00 0.00 C C \r\n< ATOM 4745 OD1 ASN X 6 9.659 -48.802 -1.524 1.00 0.00 C O \r\n< ATOM 4746 ND2 ASN X 6 11.629 -48.436 -0.503 1.00 0.00 C N \r\n< ATOM 4747 H ASN X 6 7.109 -46.604 1.965 1.00 0.00 C H \r\n< ATOM 4748 HA ASN X 6 7.885 -47.132 -0.751 1.00 0.00 C H \r\n< ATOM 4749 1HB ASN X 6 10.077 -46.345 0.209 1.00 0.00 C H \r\n< ATOM 4750 2HB ASN X 6 10.012 -47.670 1.346 1.00 0.00 C H \r\n< ATOM 4751 1HD2 ASN X 6 12.125 -49.028 -1.126 1.00 0.00 C H \r\n< ATOM 4752 2HD2 ASN X 6 12.113 -47.973 0.243 1.00 0.00 C H \r\n< ATOM 4753 N LEU X 7 6.343 -48.864 0.213 1.00 0.00 C N \r\n< ATOM 4754 CA LEU X 7 5.486 -49.919 0.719 1.00 0.00 C C \r\n< ATOM 4755 C LEU X 7 6.069 -51.321 0.492 1.00 0.00 C C \r\n< ATOM 4756 O LEU X 7 5.907 -52.204 1.340 1.00 0.00 C O \r\n< ATOM 4757 CB LEU X 7 4.107 -49.743 0.070 1.00 0.00 C C \r\n< ATOM 4758 CG LEU X 7 3.339 -48.399 0.483 1.00 0.00 C C \r\n< ATOM 4759 CD1 LEU X 7 2.083 -48.258 -0.368 1.00 0.00 C C \r\n< ATOM 4760 CD2 LEU X 7 2.982 -48.387 1.984 1.00 0.00 C C \r\n< ATOM 4761 H LEU X 7 5.957 -48.180 -0.429 1.00 0.00 C H \r\n< ATOM 4762 HA LEU X 7 5.392 -49.792 1.797 1.00 0.00 C H \r\n< ATOM 4763 1HB LEU X 7 4.224 -49.730 -1.012 1.00 0.00 C H \r\n< ATOM 4764 2HB LEU X 7 3.477 -50.590 0.342 1.00 0.00 C H \r\n< ATOM 4765 HG LEU X 7 3.977 -47.548 0.274 1.00 0.00 C H \r\n< ATOM 4766 1HD1 LEU X 7 1.582 -47.326 -0.109 1.00 0.00 C H \r\n< ATOM 4767 2HD1 LEU X 7 2.355 -48.231 -1.413 1.00 0.00 C H \r\n< ATOM 4768 3HD1 LEU X 7 1.408 -49.091 -0.189 1.00 0.00 C H \r\n< ATOM 4769 1HD2 LEU X 7 2.458 -47.456 2.213 1.00 0.00 C H \r\n< ATOM 4770 2HD2 LEU X 7 2.330 -49.229 2.204 1.00 0.00 C H \r\n< ATOM 4771 3HD2 LEU X 7 3.867 -48.443 2.606 1.00 0.00 C H \r\n< ATOM 4772 N ASP X 8 6.830 -51.506 -0.577 1.00 0.00 C N \r\n< ATOM 4773 CA ASP X 8 7.448 -52.804 -0.886 1.00 0.00 C C \r\n< ATOM 4774 C ASP X 8 8.502 -53.211 0.152 1.00 0.00 C C \r\n< ATOM 4775 O ASP X 8 8.826 -54.391 0.272 1.00 0.00 C O \r\n< ATOM 4776 CB ASP X 8 8.142 -52.731 -2.245 1.00 0.00 C C \r\n< ATOM 4777 CG ASP X 8 7.190 -52.664 -3.444 1.00 0.00 C C \r\n< ATOM 4778 OD1 ASP X 8 6.028 -52.989 -3.309 1.00 0.00 C O \r\n< ATOM 4779 OD2 ASP X 8 7.639 -52.253 -4.489 1.00 0.00 C O \r\n< ATOM 4780 H ASP X 8 6.947 -50.743 -1.233 1.00 0.00 C H \r\n< ATOM 4781 HA ASP X 8 6.670 -53.568 -0.908 1.00 0.00 C H \r\n< ATOM 4782 1HB ASP X 8 8.796 -51.847 -2.265 1.00 0.00 C H \r\n< ATOM 4783 2HB ASP X 8 8.789 -53.600 -2.359 1.00 0.00 C H \r\n---\r\n> ATOM 4656 N SER X 1 3.270 -58.650 0.877 1.00 0.00 C N \r\n> ATOM 4657 CA SER X 1 1.857 -58.720 1.234 1.00 0.00 C C \r\n> ATOM 4658 C SER X 1 1.028 -57.668 0.515 1.00 0.00 C C \r\n> ATOM 4659 O SER X 1 -0.125 -57.423 0.877 1.00 0.00 C O \r\n> ATOM 4660 CB SER X 1 1.677 -58.549 2.734 1.00 0.00 C C \r\n> ATOM 4661 OG SER X 1 2.242 -59.616 3.456 1.00 0.00 C O \r\n> ATOM 4662 H SER X 1 3.778 -57.811 1.178 1.00 0.00 C H \r\n> ATOM 4663 HA SER X 1 1.484 -59.702 0.951 1.00 0.00 C H \r\n> ATOM 4664 1HB SER X 1 2.141 -57.613 3.040 1.00 0.00 C H \r\n> ATOM 4665 2HB SER X 1 0.613 -58.477 2.961 1.00 0.00 C H \r\n> ATOM 4666 HG SER X 1 2.118 -59.399 4.377 1.00 0.00 C H \r\n> ATOM 4667 N LEU X 2 1.644 -57.018 -0.486 1.00 0.00 C N \r\n> ATOM 4668 CA LEU X 2 1.074 -55.942 -1.283 1.00 0.00 C C \r\n> ATOM 4669 C LEU X 2 0.798 -54.665 -0.494 1.00 0.00 C C \r\n> ATOM 4670 O LEU X 2 -0.133 -53.924 -0.815 1.00 0.00 C O \r\n> ATOM 4671 CB LEU X 2 -0.238 -56.415 -1.938 1.00 0.00 C C \r\n> ATOM 4672 CG LEU X 2 -0.165 -57.717 -2.790 1.00 0.00 C C \r\n> ATOM 4673 CD1 LEU X 2 -1.551 -58.038 -3.294 1.00 0.00 C C \r\n> ATOM 4674 CD2 LEU X 2 0.820 -57.554 -3.958 1.00 0.00 C C \r\n> ATOM 4675 H LEU X 2 2.595 -57.293 -0.731 1.00 0.00 C H \r\n> ATOM 4676 HA LEU X 2 1.794 -55.686 -2.055 1.00 0.00 C H \r\n> ATOM 4677 1HB LEU X 2 -1.001 -56.545 -1.186 1.00 0.00 C H \r\n> ATOM 4678 2HB LEU X 2 -0.570 -55.624 -2.608 1.00 0.00 C H \r\n> ATOM 4679 HG LEU X 2 0.167 -58.546 -2.163 1.00 0.00 C H \r\n> ATOM 4680 1HD1 LEU X 2 -1.526 -58.958 -3.872 1.00 0.00 C H \r\n> ATOM 4681 2HD1 LEU X 2 -2.219 -58.160 -2.440 1.00 0.00 C H \r\n> ATOM 4682 3HD1 LEU X 2 -1.906 -57.222 -3.921 1.00 0.00 C H \r\n> ATOM 4683 1HD2 LEU X 2 0.850 -58.477 -4.536 1.00 0.00 C H \r\n> ATOM 4684 2HD2 LEU X 2 0.501 -56.736 -4.597 1.00 0.00 C H \r\n> ATOM 4685 3HD2 LEU X 2 1.823 -57.348 -3.580 1.00 0.00 C H \r\n> ATOM 4686 N LYS X 3 1.606 -54.392 0.533 1.00 0.00 C N \r\n> ATOM 4687 CA LYS X 3 1.479 -53.173 1.305 1.00 0.00 C C \r\n> ATOM 4688 C LYS X 3 2.754 -52.376 1.088 1.00 0.00 C C \r\n> ATOM 4689 O LYS X 3 3.818 -52.952 0.932 1.00 0.00 C O \r\n> ATOM 4690 CB LYS X 3 1.271 -53.488 2.789 1.00 0.00 C C \r\n> ATOM 4691 CG LYS X 3 0.035 -54.363 3.107 1.00 0.00 C C \r\n> ATOM 4692 CD LYS X 3 -1.284 -53.646 2.793 1.00 0.00 C C \r\n> ATOM 4693 CE LYS X 3 -2.488 -54.476 3.218 1.00 0.00 C C \r\n> ATOM 4694 NZ LYS X 3 -3.774 -53.786 2.900 1.00 0.00 C N \r\n> ATOM 4695 H LYS X 3 2.382 -55.020 0.767 1.00 0.00 C H \r\n> ATOM 4696 HA LYS X 3 0.648 -52.577 0.928 1.00 0.00 C H \r\n> ATOM 4697 1HB LYS X 3 2.149 -54.008 3.169 1.00 0.00 C H \r\n> ATOM 4698 2HB LYS X 3 1.179 -52.555 3.350 1.00 0.00 C H \r\n> ATOM 4699 1HG LYS X 3 0.087 -55.278 2.518 1.00 0.00 C H \r\n> ATOM 4700 2HG LYS X 3 0.050 -54.632 4.161 1.00 0.00 C H \r\n> ATOM 4701 1HD LYS X 3 -1.316 -52.681 3.300 1.00 0.00 C H \r\n> ATOM 4702 2HD LYS X 3 -1.358 -53.481 1.720 1.00 0.00 C H \r\n> ATOM 4703 1HE LYS X 3 -2.457 -55.432 2.697 1.00 0.00 C H \r\n> ATOM 4704 2HE LYS X 3 -2.440 -54.654 4.293 1.00 0.00 C H \r\n> ATOM 4705 1HZ LYS X 3 -4.550 -54.364 3.190 1.00 0.00 C H \r\n> ATOM 4706 2HZ LYS X 3 -3.814 -52.900 3.386 1.00 0.00 C H \r\n> ATOM 4707 3HZ LYS X 3 -3.829 -53.624 1.902 1.00 0.00 C H \r\n> ATOM 4708 N ILE X 4 2.696 -51.066 1.188 1.00 0.00 C N \r\n> ATOM 4709 CA ILE X 4 3.915 -50.290 0.943 1.00 0.00 C C \r\n> ATOM 4710 C ILE X 4 5.080 -50.611 1.880 1.00 0.00 C C \r\n> ATOM 4711 O ILE X 4 6.243 -50.551 1.471 1.00 0.00 C O \r\n> ATOM 4712 CB ILE X 4 3.609 -48.775 0.969 1.00 0.00 C C \r\n> ATOM 4713 CG1 ILE X 4 4.828 -47.957 0.451 1.00 0.00 C C \r\n> ATOM 4714 CG2 ILE X 4 3.201 -48.284 2.373 1.00 0.00 C C \r\n> ATOM 4715 CD1 ILE X 4 5.211 -48.170 -1.024 1.00 0.00 C C \r\n> ATOM 4716 H ILE X 4 1.812 -50.609 1.355 1.00 0.00 C H \r\n> ATOM 4717 HA ILE X 4 4.233 -50.549 -0.067 1.00 0.00 C H \r\n> ATOM 4718 HB ILE X 4 2.781 -48.583 0.282 1.00 0.00 C H \r\n> ATOM 4719 1HG1 ILE X 4 4.611 -46.932 0.614 1.00 0.00 C H \r\n> ATOM 4720 2HG1 ILE X 4 5.699 -48.209 1.054 1.00 0.00 C H \r\n> ATOM 4721 1HG2 ILE X 4 2.961 -47.222 2.327 1.00 0.00 C H \r\n> ATOM 4722 2HG2 ILE X 4 2.328 -48.823 2.722 1.00 0.00 C H \r\n> ATOM 4723 3HG2 ILE X 4 4.013 -48.420 3.082 1.00 0.00 C H \r\n> ATOM 4724 1HD1 ILE X 4 6.065 -47.527 -1.238 1.00 0.00 C H \r\n> ATOM 4725 2HD1 ILE X 4 5.494 -49.191 -1.232 1.00 0.00 C H \r\n> ATOM 4726 3HD1 ILE X 4 4.384 -47.881 -1.670 1.00 0.00 C H \r\n> ATOM 4727 N ASP X 5 4.788 -50.964 3.126 1.00 0.00 C N \r\n> ATOM 4728 CA ASP X 5 5.848 -51.265 4.084 1.00 0.00 C C \r\n> ATOM 4729 C ASP X 5 6.172 -52.759 4.127 1.00 0.00 C C \r\n> ATOM 4730 O ASP X 5 6.948 -53.212 4.973 1.00 0.00 C O \r\n> ATOM 4731 CB ASP X 5 5.443 -50.791 5.482 1.00 0.00 C C \r\n> ATOM 4732 CG ASP X 5 5.299 -49.269 5.604 1.00 0.00 C C \r\n> ATOM 4733 OD1 ASP X 5 5.998 -48.537 4.943 1.00 0.00 C O \r\n> ATOM 4734 OD2 ASP X 5 4.448 -48.859 6.351 1.00 0.00 C O \r\n> ATOM 4735 H ASP X 5 3.817 -50.997 3.427 1.00 0.00 C H \r\n> ATOM 4736 HA ASP X 5 6.745 -50.729 3.773 1.00 0.00 C H \r\n> ATOM 4737 1HB ASP X 5 4.492 -51.256 5.747 1.00 0.00 C H \r\n> ATOM 4738 2HB ASP X 5 6.184 -51.128 6.194 1.00 0.00 C H \r\n> ATOM 4739 N ASN X 6 5.515 -53.529 3.254 1.00 0.00 C N \r\n> ATOM 4740 CA ASN X 6 5.684 -54.971 3.174 1.00 0.00 C C \r\n> ATOM 4741 C ASN X 6 5.230 -55.431 1.797 1.00 0.00 C C \r\n> ATOM 4742 O ASN X 6 4.120 -55.961 1.636 1.00 0.00 C O \r\n> ATOM 4743 CB ASN X 6 4.914 -55.676 4.275 1.00 0.00 C C \r\n> ATOM 4744 CG ASN X 6 5.211 -57.157 4.337 1.00 0.00 C C \r\n> ATOM 4745 OD1 ASN X 6 6.082 -57.660 3.615 1.00 0.00 C O \r\n> ATOM 4746 ND2 ASN X 6 4.514 -57.856 5.197 1.00 0.00 C N \r\n> ATOM 4747 H ASN X 6 4.921 -53.087 2.547 1.00 0.00 C H \r\n> ATOM 4748 HA ASN X 6 6.744 -55.210 3.269 1.00 0.00 C H \r\n> ATOM 4749 1HB ASN X 6 5.168 -55.231 5.239 1.00 0.00 C H \r\n> ATOM 4750 2HB ASN X 6 3.846 -55.539 4.124 1.00 0.00 C H \r\n> ATOM 4751 1HD2 ASN X 6 4.670 -58.842 5.290 1.00 0.00 C H \r\n> ATOM 4752 2HD2 ASN X 6 3.827 -57.405 5.767 1.00 0.00 C H \r\n> ATOM 4753 N LEU X 7 6.098 -55.306 0.797 1.00 0.00 C N \r\n> ATOM 4754 CA LEU X 7 5.651 -55.503 -0.571 1.00 0.00 C C \r\n> ATOM 4755 C LEU X 7 5.174 -56.920 -0.849 1.00 0.00 C C \r\n> ATOM 4756 O LEU X 7 4.258 -57.125 -1.642 1.00 0.00 C O \r\n> ATOM 4757 CB LEU X 7 6.766 -55.129 -1.563 1.00 0.00 C C \r\n> ATOM 4758 CG LEU X 7 7.181 -53.608 -1.604 1.00 0.00 C C \r\n> ATOM 4759 CD1 LEU X 7 8.355 -53.452 -2.566 1.00 0.00 C C \r\n> ATOM 4760 CD2 LEU X 7 5.996 -52.713 -2.027 1.00 0.00 C C \r\n> ATOM 4761 H LEU X 7 7.024 -54.954 0.999 1.00 0.00 C H \r\n> ATOM 4762 HA LEU X 7 4.804 -54.852 -0.741 1.00 0.00 C H \r\n> ATOM 4763 1HB LEU X 7 7.655 -55.708 -1.323 1.00 0.00 C H \r\n> ATOM 4764 2HB LEU X 7 6.441 -55.407 -2.561 1.00 0.00 C H \r\n> ATOM 4765 HG LEU X 7 7.515 -53.295 -0.619 1.00 0.00 C H \r\n> ATOM 4766 1HD1 LEU X 7 8.671 -52.409 -2.585 1.00 0.00 C H \r\n> ATOM 4767 2HD1 LEU X 7 9.188 -54.075 -2.238 1.00 0.00 C H \r\n> ATOM 4768 3HD1 LEU X 7 8.054 -53.755 -3.572 1.00 0.00 C H \r\n> ATOM 4769 1HD2 LEU X 7 6.328 -51.672 -2.051 1.00 0.00 C H \r\n> ATOM 4770 2HD2 LEU X 7 5.654 -52.998 -3.021 1.00 0.00 C H \r\n> ATOM 4771 3HD2 LEU X 7 5.174 -52.794 -1.324 1.00 0.00 C H \r\n> ATOM 4772 N ASP X 8 5.718 -57.911 -0.140 1.00 0.00 C N \r\n> ATOM 4773 CA ASP X 8 5.316 -59.301 -0.344 1.00 0.00 C C \r\n> ATOM 4774 C ASP X 8 3.857 -59.553 0.066 1.00 0.00 C C \r\n> ATOM 4775 O ASP X 8 3.272 -60.563 -0.324 1.00 0.00 C O \r\n> ATOM 4776 CB ASP X 8 6.209 -60.232 0.477 1.00 0.00 C C \r\n> ATOM 4777 CG ASP X 8 7.651 -60.341 -0.033 1.00 0.00 C C \r\n> ATOM 4778 OD1 ASP X 8 7.926 -59.942 -1.135 1.00 0.00 C O \r\n> ATOM 4779 OD2 ASP X 8 8.459 -60.827 0.713 1.00 0.00 C O \r\n> ATOM 4780 H ASP X 8 6.474 -57.706 0.504 1.00 0.00 C H \r\n> ATOM 4781 HA ASP X 8 5.425 -59.541 -1.401 1.00 0.00 C H \r\n> ATOM 4782 1HB ASP X 8 6.232 -59.869 1.513 1.00 0.00 C H \r\n> ATOM 4783 2HB ASP X 8 5.763 -61.224 0.501 1.00 0.00 C H \r\n4799c4799\r\n< pose -1802.12 228.559 1374.87 -109.8 112.978 79.1737 760.804 -758.95 -1.62109 -9.99663 -567.957 -69.5754 -158.136 -67.3669 -52.2148 -35.1096 0 114.756 332.237 142.823 275.521 -31.9393 60.7157 -6.91931 73.3456 4405.22 0 4289.3\r\n---\r\n> pose -1783.68 227.034 1361.78 -109.683 113.022 78.6938 754.31 -752.384 -1.57404 -9.62294 -562.287 -70.271 -158.134 -67.4164 -52.2148 -35.1096 0 114.344 332.163 142.856 273.864 -32.0218 60.861 -6.91931 73.2049 4404.31 0 4295.12\r\n4838,4839c4838,4839\r\n< GLY_39 -3.77265 0.23112 3.41292 -5e-05 0 0 1.99396 -1.87325 -0 -0 -0.46398 -0.43616 0 0 0 0 0 0.03651 0 0 0 0.58578 0 1.2108 0.11396 1.52298 0 2.56194\r\n< GLN_40 -3.80543 0.47555 3.76955 -0.26657 0.03062 0.21968 1.58941 -1.89573 -0.00014 -0.00291 -0.77882 -0.42958 0 0 0 0 0 -0.00941 1.75352 0 2.96059 0.03192 0 -1.0644 0.58104 0.98019 0 4.13905\r\n---\r\n> GLY_39 -3.77222 0.23112 3.41292 -5e-05 0 0 1.99396 -1.87325 -0 -0 -0.48808 -0.43616 0 0 0 0 0 0.03651 0 0 0 0.58578 0 1.2108 0.11396 1.52298 0 2.53827\r\n> GLN_40 -3.80471 0.47555 3.76955 -0.26657 0.03062 0.21968 1.58908 -1.89573 -0.00014 -0.00291 -0.77979 -0.42958 0 0 0 0 0 -0.00941 1.75352 0 2.96059 0.03192 0 -1.0644 0.58104 0.98019 0 4.13846\r\n4867,4870c4867,4870\r\n< SER_68 -5.58777 0.61186 6.59396 -0.03926 0.00124 0.07315 3.64378 -3.01584 -0.00861 -0.10563 -2.31419 -0.76375 0 0 -0.82329 0 0 -0.10131 0.40057 0.44316 0 0.20018 0.81821 -1.1772 0.42281 1.50899 0 0.78108\r\n< THR_69 -3.14259 0.11214 3.39368 -0.1173 0.03859 0.05233 1.77134 -1.73745 -0 -0 -0.69409 -1.34894 0 0 0 0 0 0.23305 0.91821 0.23352 0 0.06821 2.27869 -1.425 0.2792 1.01173 0 1.92532\r\n< THR_70 -4.90366 0.94523 3.52716 -0.20338 0.12383 0.0763 1.7248 -2.21596 -0.00861 -0.10563 -0.69646 -0.07874 0 0 0 0 0 0.48383 0.13731 0.14884 0 -0.00332 2.30418 -1.425 0.1623 1.11978 0 1.1128\r\n< VAL_71 -8.56125 0.64898 3.77234 -0.30746 0.21786 0.07052 3.03739 -3.07698 -0 -0 -1.40239 -0.17971 0 0 -0.82329 0 0 -0.04067 0.52837 0.09282 0 -0.22697 0 2.085 0.41669 1.65128 0 -2.09748\r\n---\r\n> SER_68 -5.58783 0.61186 6.59396 -0.03926 0.00124 0.07315 3.64378 -3.01584 -0.00136 -0.01672 -2.30337 -0.76375 0 0 -0.82329 0 0 -0.10131 0.40057 0.44316 0 0.20018 0.81821 -1.1772 0.42281 1.50899 0 0.888\r\n> THR_69 -3.14573 0.11214 3.39368 -0.1173 0.03859 0.05233 1.7916 -1.73745 -0.00287 -0.04187 -0.67234 -1.34894 0 0 0 0 0 0.23305 0.91821 0.23352 0 0.06821 2.27869 -1.425 0.2792 1.01173 0 1.91947\r\n> THR_70 -4.90583 0.94523 3.52716 -0.20478 0.12721 0.0763 1.74473 -2.21596 -0.00423 -0.05859 -0.6967 -0.20677 0 0 0 0 0 0.48383 0.13731 0.14884 0 -0.00332 2.44531 -1.425 0.1623 1.06186 0 1.13891\r\n> VAL_71 -8.56135 0.64898 3.77234 -0.30746 0.21786 0.07052 3.03739 -3.07698 -0 -0 -1.41014 -0.17971 0 0 -0.82329 0 0 -0.04067 0.52837 0.09282 0 -0.22697 0 2.085 0.41669 1.59336 0 -2.16325\r\n4872c4872\r\n< ALA_73 -4.20314 0.22704 4.42166 -0.02201 0 0 2.84298 -2.46763 -0 -0 -2.33211 -0.32798 0 0 0 0 0 0.43185 0 0 0 -0.17783 0 2.3386 -0.23746 0.734 0 1.22794\r\n---\r\n> ALA_73 -4.20316 0.22704 4.42166 -0.02201 0 0 2.84298 -2.46763 -0 -0 -2.33211 -0.32798 0 0 0 0 0 0.43185 0 0 0 -0.17783 0 2.3386 -0.23746 0.734 0 1.22792\r\n4910,4915c4910,4915\r\n< ARG_111 -7.82248 1.00169 8.43755 -1.59298 0.7369 1.53513 4.5532 -4.09271 -0 -0 -3.91817 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.09664\r\n< ASP_112 -2.31048 0.28215 3.81342 -0.20591 0.00877 0.70159 1.38365 -1.65717 -0.00064 -0.00471 -0.46756 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.3723\r\n< GLN_113 -5.90237 0.53116 4.92025 -0.31928 0.0758 0.299 2.57884 -2.42278 -0.00847 -0.03098 -3.02122 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -1.25592\r\n< ALA_114 -4.59856 1.03158 3.13444 -0.02617 0.00346 0 1.82937 -2.13924 -0.00189 -0.0052 -0.08549 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 2.85033\r\n< GLU_115 -3.35958 0.06839 3.78403 -0.30594 0.04699 0.30227 0.67313 -1.55039 -0 -0 -0.57014 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 2.21937\r\n< HIS_116 -4.63413 0.21114 4.84975 -0.42639 0.01012 0.50815 1.503 -2.27021 -0 -0 -0.38359 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.97299\r\n---\r\n> ARG_111 -7.8216 1.00169 8.43707 -1.59298 0.7369 1.53513 4.5532 -4.09253 -0 -0 -3.88449 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.1309\r\n> ASP_112 -1.9607 0.27768 3.14525 -0.20591 0.00877 0.70159 0.8577 -1.40541 -0.00064 -0.00471 0.32456 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.56738\r\n> GLN_113 -4.04962 0.24994 3.99885 -0.31928 0.0758 0.299 2.02534 -1.88789 -0.00468 -0.01834 -2.44745 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -0.0342\r\n> ALA_114 -3.96534 1.03158 2.59047 -0.02617 0.00346 0 1.82937 -1.92072 -0.00189 -0.0052 -0.04772 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 3.19586\r\n> GLU_115 -2.49146 0.06086 2.78381 -0.30594 0.04699 0.30227 0.5547 -1.23349 -0 -0 -0.23919 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 2.60916\r\n> HIS_116 -4.63154 0.21114 4.84975 -0.42639 0.01012 0.50815 1.503 -2.27021 -0 -0 -0.39963 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.95953\r\n4918c4918\r\n< THR_119 -6.50426 1.44383 4.66403 -0.19236 0.0819 0.07297 2.67012 -2.62797 -0 -0 -1.36946 -0.33325 0 0 0 0 0 0.01279 0.35582 0.05504 0 0.01245 2.3277 -1.425 0.30409 2.09358 0 1.64203\r\n---\r\n> THR_119 -6.30399 1.44383 4.54168 -0.19236 0.0819 0.07297 2.49868 -2.5498 -0 -0 -1.30325 -0.33325 0 0 0 0 0 0.01279 0.35582 0.05504 0 0.01245 2.3277 -1.425 0.30409 2.09358 0 1.6929\r\n4922c4922\r\n< MET_123 -11.4048 1.28347 5.65336 -0.207 0.02431 0.06032 3.17821 -3.36467 -0 -0 -2.85154 -0.20488 0 0 0 0 0 0.10164 0.73604 2.23018 0 -0.02605 0 1.2334 -0.05359 1.65114 0 -1.96048\r\n---\r\n> MET_123 -10.7504 1.07998 5.40695 -0.207 0.02431 0.06032 3.17768 -3.18458 -0 -0 -2.64921 -0.20488 0 0 0 0 0 0.10164 0.73604 2.23018 0 -0.02605 0 1.2334 -0.05359 1.65114 0 -1.3741\r\n4988c4988\r\n< GLN_189 -4.4464 0.76573 4.38487 -0.25981 0.04084 0.16319 1.92701 -2.17506 -0 -0 -0.86016 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 2.93319\r\n---\r\n> GLN_189 -3.80149 0.74594 3.66185 -0.25981 0.04084 0.16319 1.51359 -1.8701 -0 -0 -0.66668 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 2.92031\r\n4991,4992c4991,4992\r\n< ALA_192 -5.97097 1.07952 3.65141 -0.02046 0 0 2.71401 -2.77795 -0 -0 -2.53329 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.58098\r\n< TYR_193 -8.91342 1.05146 6.96524 -0.8859 0.05434 0.38426 3.28764 -3.32814 -0 -0 -2.37172 -0.27276 0 0 0 0 0 -0.04494 0.02529 0 2.61679 0.08518 0 0.96414 0.17612 1.31445 0 1.10802\r\n---\r\n> ALA_192 -5.9546 1.07952 3.63917 -0.02046 0 0 2.71401 -2.76879 -0 -0 -2.48208 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.51649\r\n> TYR_193 -8.91311 1.05146 6.96524 -0.8859 0.05434 0.38426 3.28764 -3.32814 -0 -0 -2.37172 -0.27276 0 0 0 0 0 -0.04494 0.02529 0 2.61679 0.08518 0 0.96414 0.17612 1.31445 0 1.10833\r\n4995c4995\r\n< LEU_196 -7.2817 0.47309 4.00621 -0.71256 0.43622 0.28093 2.52941 -2.69387 -0 -0 -1.78817 0.14175 0 0 0 0 0 0.23549 0.3733 0.82754 0 -0.20601 0 0.72952 0.20063 1.05339 0 -1.39482\r\n---\r\n> LEU_196 -7.13147 0.47309 3.84059 -0.71256 0.43622 0.28093 2.35847 -2.60672 -0 -0 -1.58468 0.14175 0 0 0 0 0 0.23549 0.3733 0.82754 0 -0.20601 0 0.72952 0.20063 1.05339 0 -1.29051\r\n5017,5026c5017,5026\r\n< THR_218 -3.77075 0.17317 3.76245 -0.11763 0.0554 0.05234 1.86761 -1.91747 -0.00694 -0.09342 -0.69314 -1.23486 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.28232 -1.425 0.33438 1.02419 0 1.54265\r\n< THR_219 -5.96561 1.11601 4.16316 -0.18432 0.03755 0.06917 2.12799 -2.64243 -0.01461 -0.16694 -0.89514 -0.34738 0 0 0 0 0 0.38179 0.68428 0.07583 0 -0.02374 2.31222 -1.425 0.27221 0.98212 0 0.55714\r\n< VAL_220 -8.53186 0.67221 3.81245 -0.30709 0.2565 0.06943 3.07702 -3.0805 -0 -0 -1.45486 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.41992 0 -2.18306\r\n< LYS_221 -7.28431 0.32071 8.73759 -0.35782 0.04108 0.18203 4.36477 -3.9053 -0 -0 -4.96858 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.6141\r\n< ALA_222 -5.8768 0.40507 4.63251 -0.02228 0 0 3.49709 -3.03856 -0 -0 -2.14586 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 0.43251\r\n< ALA_223 -5.31062 0.75479 4.54942 -0.02229 0 0 3.20026 -2.87581 -0 -0 -2.86411 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 -0.04103\r\n< CYS_224 -7.482 0.49813 5.4494 -0.0497 0 0.01719 3.32762 -2.99249 -0 -0 -2.83938 -0.19343 0 0 0 0 0 1.21348 0.39312 0.36144 0 0.3684 0 3.2718 0.05826 1.26948 0 2.67131\r\n< TRP_225 -5.74334 0.84513 4.19698 -1.42801 0.13509 0.62396 2.07194 -2.46146 -0 -0 -1.53161 -0.44415 0 0 0 0 0 0.28193 0.49683 0 1.98694 -0.3345 0 3.035 0.42961 1.88571 0 4.04604\r\n< TRP_226 -9.90463 0.99912 3.57589 -1.36102 0.38009 0.55555 2.39163 -2.75458 -0 -0 -1.79419 -0.24272 0 0 0 -0.51866 0 0.36288 1.00922 0 1.74953 -0.28814 0 3.035 0.35889 2.29909 0 -0.14704\r\n< ALA_227 -4.62394 0.35251 1.58876 -0.02695 0.00304 0 1.53064 -1.79625 -0 -0 -1.03934 -0.41648 0 0 0 0 0 -0.03056 0 0 0 0.22323 0 2.3386 0.10071 1.55908 0 -0.23697\r\n---\r\n> THR_218 -3.68536 0.12562 3.52532 -0.11763 0.0554 0.05234 1.89232 -1.88193 -0.00694 -0.09342 -0.66854 -1.23486 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.28232 -1.425 0.33438 1.02419 0 1.42822\r\n> THR_219 -5.5014 1.21691 3.45148 -0.18432 0.03755 0.06917 1.83435 -2.37361 -0.00694 -0.09342 -0.77219 -0.34738 0 0 0 0 0 0.38179 0.68428 0.07583 0 -0.02374 2.31222 -1.425 0.27221 0.98212 0 0.5899\r\n> VAL_220 -8.53373 0.67221 3.81245 -0.30709 0.2565 0.06943 3.07702 -3.0805 -0 -0 -1.45492 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.41992 0 -2.18499\r\n> LYS_221 -7.27989 0.32071 8.73759 -0.35782 0.04108 0.18203 4.36477 -3.9053 -0 -0 -4.97289 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.61398\r\n> ALA_222 -4.79208 0.45378 4.17855 -0.02228 0 0 2.92796 -2.53214 -0 -0 -2.17413 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 1.02102\r\n> ALA_223 -4.82424 0.62705 3.82234 -0.02229 0 0 2.84223 -2.51724 -0 -0 -2.43545 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 0.01972\r\n> CYS_224 -7.48077 0.49813 5.43487 -0.0497 0 0.01719 3.32762 -2.98696 -0 -0 -2.83938 -0.19343 0 0 0 0 0 1.21348 0.39312 0.36144 0 0.3684 0 3.2718 0.05826 1.26948 0 2.66353\r\n> TRP_225 -4.75606 0.57939 4.46126 -1.42801 0.13509 0.62396 2.06945 -2.39414 -0 -0 -1.47515 -0.44415 0 0 0 0 0 0.28193 0.49683 0 1.98694 -0.3345 0 3.035 0.42961 1.88571 0 5.15315\r\n> TRP_226 -9.03437 0.98583 2.96226 -1.36102 0.38009 0.55555 2.34861 -2.49635 -0 -0 -1.44799 -0.24272 0 0 0 -0.51866 0 0.36288 1.00922 0 1.74953 -0.28814 0 3.035 0.35889 2.29909 0 0.65771\r\n> ALA_227 -4.62362 0.35251 1.58494 -0.02695 0.00304 0 1.53064 -1.7948 -0 -0 -1.02733 -0.41648 0 0 0 0 0 -0.03056 0 0 0 0.22323 0 2.3386 0.10071 1.55908 0 -0.227\r\n5099,5106c5099,5106\r\n< SER_300 -3.59658 0.36833 4.22573 -0.03006 0.02796 0.02959 1.46846 -1.85047 -0.03297 -0.11664 -1.36826 0.09529 0 0 0 0 0 0.02132 0.0273 0.57502 0 -0.02321 0.60013 -1.1772 -0.13797 0.41582 0 -0.47843\r\n< LEU_301 -2.60576 0.23717 2.83255 -0.52288 0.21702 0.16364 1.06522 -1.37823 -0 -0 -1.21709 -0.07365 0 0 0 0 0 -0.04507 0.08132 0.28423 0 0.64592 0 0.72952 0.59904 0.31886 0 1.3318\r\n< LYS_302 -7.23491 0.57029 7.68542 -0.49905 0.14518 0.29615 2.7693 -3.3588 -0.03297 -0.11664 -2.53284 -0.06317 0 0 0 0 0 0.18967 0.00666 1.79433 0 0.01213 0 -1.6738 0.53245 0.58018 0 -0.93042\r\n< ILE_303 -4.22434 0.59928 1.17056 -0.70596 0.4807 0.25643 0.93615 -1.21104 -0.00396 -0.039 0.5782 0.18372 0 0 0 0 0 -0.05008 0.07893 0.87558 0 0.22066 0 1.0317 -0.1106 0.76259 0 0.82952\r\n< ASP_304 -5.08833 0.63992 4.29288 -0.2785 0.03054 0.90224 1.54097 -2.29169 -0.00775 -0.05164 -0.93938 0.3437 0 0 0 0 0 -0.05282 0.0003 0 4.02521 -0.32124 0 -2.2837 -0.34665 0.57905 0 0.6931\r\n< ASN_305 -6.15912 0.36064 6.60756 -0.33001 0.05448 0.63634 3.37631 -3.21887 -0.00907 -0.04232 -3.15428 -0.75902 0 0 0 0 0 0.42794 0.00172 0 1.75062 -0.89819 0 -0.87355 0.49571 0.62627 0 -1.10684\r\n< LEU_306 -4.62335 0.29845 3.72648 -0.48204 0.24558 0.11642 1.83402 -2.16256 -0 -0 -0.96445 0.27814 0 0 0 0 0 -0.0272 0.08688 0.28088 0 -0.2951 0 0.72952 0.84323 0.73327 0 0.61817\r\n< ASP_307 -1.86823 0.15635 2.81115 -0.11543 0.00959 0.35489 0.5551 -1.23791 -0.01674 -0.11584 -0.16752 -0.40118 0 0 0 0 0 0.4054 0.00012 0 1.85692 -0.0713 0 -2.2837 -0.09309 0.60058 0 0.37916\r\n---\r\n> SER_300 -3.32128 0.39581 3.81614 -0.03022 0.02766 0.02935 1.41866 -1.73643 -0.03813 -0.14359 -1.01273 0.12884 0 0 0 0 0 -0.03349 0.04312 0.58406 0 0.00606 0.60431 -1.1772 -0.06208 0.34442 0 -0.15671\r\n> LEU_301 -2.62255 0.2213 2.83226 -0.52633 0.21622 0.16682 1.10199 -1.37195 -0 -0 -1.30455 -0.06598 0 0 0 0 0 -0.0499 0.05012 0.26791 0 0.63827 0 0.72952 0.58683 0.33665 0 1.20662\r\n> LYS_302 -4.54692 0.32933 5.25892 -0.48379 0.12801 0.27999 1.99937 -2.42211 -0.03813 -0.14359 -1.34137 -0.10902 0 0 0 0 0 0.13713 0.0139 1.79553 0 0.01217 0 -1.6738 0.5115 0.5495 0 0.25663\r\n> ILE_303 -3.80967 0.57743 1.45959 -0.73321 0.51094 0.28311 0.48263 -1.30407 -0 -0 0.35803 0.28673 0 0 0 0 0 -0.09672 0.02045 0.90286 0 0.10058 0 1.0317 -0.03722 0.70234 0 0.73552\r\n> ASP_304 -1.93237 0.25674 1.95521 -0.12089 0.02 0.37469 0.10802 -0.96869 -0 -0 -0.07748 -0.266 0 0 0 0 0 -0.06942 0.01387 0 2.3528 -0.33148 0 -2.2837 -0.30744 0.48657 0 -0.78959\r\n> ASN_305 -4.69227 0.32202 5.85936 -0.33813 0.07287 0.65435 2.81356 -2.75178 -0.00019 -0.00073 -3.06934 -0.77484 0 0 0 0 0 0.27307 0.00075 0 1.76623 -0.88392 0 -0.87355 0.31921 0.4376 0 -0.86575\r\n> LEU_306 -3.6247 0.25892 3.63474 -0.49593 0.26527 0.12398 1.73945 -1.98419 -0 -0 -0.91793 0.24408 0 0 0 0 0 -0.04248 0.06462 0.29286 0 -0.29424 0 0.72952 0.67874 0.52725 0 1.19996\r\n> ASP_307 -1.76015 0.1648 2.34381 -0.11748 0.01116 0.36358 0.54423 -1.08758 -0.00019 -0.00073 -0.15706 -0.40756 0 0 0 0 0 0.33915 0.00186 0 1.85684 -0.06027 0 -2.2837 -0.0481 0.43115 0 0.13376\r\n5110,5111c5110,5111\r\n< complexscore 4289.3\r\n< dH -15.1821\r\n---\r\n> complexscore 4295.12\r\n> dH -4.2346\r\n5113,5116c5113,5116\r\n< ligscore 5.0499\r\n< ranking_prerelax 1\r\n< recscore 4299.43\r\n< score 4289.3\r\n---\r\n> ligscore -0.115304\r\n> ranking_prerelax 2\r\n> recscore 4299.47\r\n> score 4295.12\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0003.pdb /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0003.pdb\r\n1065c1065\r\n< ATOM 1055 HG1 THR A 125 39.021 -30.337 -8.480 1.00 0.00 A H \r\n---\r\n> ATOM 1055 HG1 THR A 125 38.945 -30.569 -8.282 1.00 0.00 A H \r\n3373c3373\r\n< ATOM 3363 HG1 THR B 124 3.924 -49.972 -3.886 1.00 0.00 B H \r\n---\r\n> ATOM 3363 HG1 THR B 124 3.158 -50.846 -3.823 1.00 0.00 B H \r\n3387c3387\r\n< ATOM 3377 HG1 THR B 125 6.914 -49.016 -4.964 1.00 0.00 B H \r\n---\r\n> ATOM 3377 HG1 THR B 125 8.067 -48.971 -4.807 1.00 0.00 B H \r\n4666,4793c4666,4793\r\n< ATOM 4656 N SER X 1 8.099 -52.129 -0.099 1.00 0.00 C N \r\n< ATOM 4657 CA SER X 1 7.468 -51.041 0.610 1.00 0.00 C C \r\n< ATOM 4658 C SER X 1 8.494 -49.983 1.026 1.00 0.00 C C \r\n< ATOM 4659 O SER X 1 8.180 -49.049 1.776 1.00 0.00 C O \r\n< ATOM 4660 CB SER X 1 6.758 -51.572 1.843 1.00 0.00 C C \r\n< ATOM 4661 OG SER X 1 5.708 -52.439 1.500 1.00 0.00 C O \r\n< ATOM 4662 H SER X 1 8.753 -52.710 0.430 1.00 0.00 C H \r\n< ATOM 4663 HA SER X 1 6.733 -50.573 -0.045 1.00 0.00 C H \r\n< ATOM 4664 1HB SER X 1 7.489 -52.102 2.463 1.00 0.00 C H \r\n< ATOM 4665 2HB SER X 1 6.369 -50.749 2.431 1.00 0.00 C H \r\n< ATOM 4666 HG SER X 1 5.331 -52.734 2.319 1.00 0.00 C H \r\n< ATOM 4667 N LEU X 2 9.733 -50.152 0.526 1.00 0.00 C N \r\n< ATOM 4668 CA LEU X 2 10.901 -49.324 0.821 1.00 0.00 C C \r\n< ATOM 4669 C LEU X 2 11.234 -49.330 2.328 1.00 0.00 C C \r\n< ATOM 4670 O LEU X 2 11.568 -48.303 2.926 1.00 0.00 C O \r\n< ATOM 4671 CB LEU X 2 10.658 -47.886 0.269 1.00 0.00 C C \r\n< ATOM 4672 CG LEU X 2 11.807 -46.806 0.360 1.00 0.00 C C \r\n< ATOM 4673 CD1 LEU X 2 13.024 -47.278 -0.452 1.00 0.00 C C \r\n< ATOM 4674 CD2 LEU X 2 11.266 -45.474 -0.196 1.00 0.00 C C \r\n< ATOM 4675 H LEU X 2 9.893 -50.929 -0.119 1.00 0.00 C H \r\n< ATOM 4676 HA LEU X 2 11.749 -49.760 0.287 1.00 0.00 C H \r\n< ATOM 4677 1HB LEU X 2 10.392 -47.968 -0.780 1.00 0.00 C H \r\n< ATOM 4678 2HB LEU X 2 9.803 -47.464 0.792 1.00 0.00 C H \r\n< ATOM 4679 HG LEU X 2 12.115 -46.663 1.386 1.00 0.00 C H \r\n< ATOM 4680 1HD1 LEU X 2 13.817 -46.531 -0.394 1.00 0.00 C H \r\n< ATOM 4681 2HD1 LEU X 2 13.404 -48.219 -0.049 1.00 0.00 C H \r\n< ATOM 4682 3HD1 LEU X 2 12.736 -47.426 -1.490 1.00 0.00 C H \r\n< ATOM 4683 1HD2 LEU X 2 12.041 -44.705 -0.147 1.00 0.00 C H \r\n< ATOM 4684 2HD2 LEU X 2 10.957 -45.611 -1.233 1.00 0.00 C H \r\n< ATOM 4685 3HD2 LEU X 2 10.406 -45.149 0.394 1.00 0.00 C H \r\n< ATOM 4686 N LYS X 3 11.099 -50.522 2.954 1.00 0.00 C N \r\n< ATOM 4687 CA LYS X 3 11.402 -50.730 4.362 1.00 0.00 C C \r\n< ATOM 4688 C LYS X 3 12.461 -51.817 4.514 1.00 0.00 C C \r\n< ATOM 4689 O LYS X 3 12.558 -52.719 3.686 1.00 0.00 C O \r\n< ATOM 4690 CB LYS X 3 10.134 -51.105 5.148 1.00 0.00 C C \r\n< ATOM 4691 CG LYS X 3 9.013 -50.062 5.071 1.00 0.00 C C \r\n< ATOM 4692 CD LYS X 3 9.385 -48.752 5.793 1.00 0.00 C C \r\n< ATOM 4693 CE LYS X 3 8.230 -47.752 5.784 1.00 0.00 C C \r\n< ATOM 4694 NZ LYS X 3 8.014 -47.150 4.417 1.00 0.00 C N \r\n< ATOM 4695 H LYS X 3 10.790 -51.338 2.418 1.00 0.00 C H \r\n< ATOM 4696 HA LYS X 3 11.824 -49.817 4.771 1.00 0.00 C H \r\n< ATOM 4697 1HB LYS X 3 9.744 -52.046 4.764 1.00 0.00 C H \r\n< ATOM 4698 2HB LYS X 3 10.377 -51.265 6.206 1.00 0.00 C H \r\n< ATOM 4699 1HG LYS X 3 8.804 -49.854 4.037 1.00 0.00 C H \r\n< ATOM 4700 2HG LYS X 3 8.116 -50.481 5.519 1.00 0.00 C H \r\n< ATOM 4701 1HD LYS X 3 9.679 -48.969 6.823 1.00 0.00 C H \r\n< ATOM 4702 2HD LYS X 3 10.227 -48.276 5.290 1.00 0.00 C H \r\n< ATOM 4703 1HE LYS X 3 7.322 -48.260 6.090 1.00 0.00 C H \r\n< ATOM 4704 2HE LYS X 3 8.441 -46.947 6.492 1.00 0.00 C H \r\n< ATOM 4705 1HZ LYS X 3 7.246 -46.500 4.448 1.00 0.00 C H \r\n< ATOM 4706 2HZ LYS X 3 8.853 -46.654 4.110 1.00 0.00 C H \r\n< ATOM 4707 3HZ LYS X 3 7.806 -47.884 3.735 1.00 0.00 C H \r\n< ATOM 4708 N ILE X 4 13.185 -51.816 5.632 1.00 0.00 C N \r\n< ATOM 4709 CA ILE X 4 14.243 -52.808 5.819 1.00 0.00 C C \r\n< ATOM 4710 C ILE X 4 13.744 -54.260 5.838 1.00 0.00 C C \r\n< ATOM 4711 O ILE X 4 14.478 -55.175 5.473 1.00 0.00 C O \r\n< ATOM 4712 CB ILE X 4 15.044 -52.519 7.120 1.00 0.00 C C \r\n< ATOM 4713 CG1 ILE X 4 14.116 -52.618 8.397 1.00 0.00 C C \r\n< ATOM 4714 CG2 ILE X 4 15.729 -51.143 7.002 1.00 0.00 C C \r\n< ATOM 4715 CD1 ILE X 4 14.864 -52.551 9.733 1.00 0.00 C C \r\n< ATOM 4716 H ILE X 4 13.037 -51.084 6.308 1.00 0.00 C H \r\n< ATOM 4717 HA ILE X 4 14.934 -52.718 4.974 1.00 0.00 C H \r\n< ATOM 4718 HB ILE X 4 15.810 -53.284 7.237 1.00 0.00 C H \r\n< ATOM 4719 1HG1 ILE X 4 13.372 -51.824 8.365 1.00 0.00 C H \r\n< ATOM 4720 2HG1 ILE X 4 13.605 -53.569 8.397 1.00 0.00 C H \r\n< ATOM 4721 1HG2 ILE X 4 16.326 -50.931 7.882 1.00 0.00 C H \r\n< ATOM 4722 2HG2 ILE X 4 16.375 -51.171 6.144 1.00 0.00 C H \r\n< ATOM 4723 3HG2 ILE X 4 14.993 -50.361 6.877 1.00 0.00 C H \r\n< ATOM 4724 1HD1 ILE X 4 14.151 -52.648 10.552 1.00 0.00 C H \r\n< ATOM 4725 2HD1 ILE X 4 15.583 -53.371 9.785 1.00 0.00 C H \r\n< ATOM 4726 3HD1 ILE X 4 15.393 -51.609 9.838 1.00 0.00 C H \r\n< ATOM 4727 N ASP X 5 12.498 -54.494 6.256 1.00 0.00 C N \r\n< ATOM 4728 CA ASP X 5 11.943 -55.826 6.264 1.00 0.00 C C \r\n< ATOM 4729 C ASP X 5 10.987 -56.085 5.097 1.00 0.00 C C \r\n< ATOM 4730 O ASP X 5 10.299 -57.119 5.091 1.00 0.00 C O \r\n< ATOM 4731 CB ASP X 5 11.279 -56.063 7.610 1.00 0.00 C C \r\n< ATOM 4732 CG ASP X 5 10.244 -55.009 7.899 1.00 0.00 C C \r\n< ATOM 4733 OD1 ASP X 5 9.501 -55.151 8.841 1.00 0.00 C O \r\n< ATOM 4734 OD2 ASP X 5 10.257 -54.001 7.207 1.00 0.00 C O \r\n< ATOM 4735 H ASP X 5 11.887 -53.744 6.594 1.00 0.00 C H \r\n< ATOM 4736 HA ASP X 5 12.771 -56.527 6.174 1.00 0.00 C H \r\n< ATOM 4737 1HB ASP X 5 10.790 -57.040 7.610 1.00 0.00 C H \r\n< ATOM 4738 2HB ASP X 5 12.030 -56.059 8.397 1.00 0.00 C H \r\n< ATOM 4739 N ASN X 6 10.919 -55.170 4.137 1.00 0.00 C N \r\n< ATOM 4740 CA ASN X 6 10.048 -55.298 2.977 1.00 0.00 C C \r\n< ATOM 4741 C ASN X 6 10.517 -54.339 1.886 1.00 0.00 C C \r\n< ATOM 4742 O ASN X 6 10.102 -53.176 1.832 1.00 0.00 C O \r\n< ATOM 4743 CB ASN X 6 8.593 -55.046 3.372 1.00 0.00 C C \r\n< ATOM 4744 CG ASN X 6 7.596 -55.329 2.267 1.00 0.00 C C \r\n< ATOM 4745 OD1 ASN X 6 7.914 -55.218 1.075 1.00 0.00 C O \r\n< ATOM 4746 ND2 ASN X 6 6.394 -55.697 2.647 1.00 0.00 C N \r\n< ATOM 4747 H ASN X 6 11.551 -54.361 4.181 1.00 0.00 C H \r\n< ATOM 4748 HA ASN X 6 10.133 -56.313 2.584 1.00 0.00 C H \r\n< ATOM 4749 1HB ASN X 6 8.328 -55.653 4.240 1.00 0.00 C H \r\n< ATOM 4750 2HB ASN X 6 8.485 -54.009 3.666 1.00 0.00 C H \r\n< ATOM 4751 1HD2 ASN X 6 5.690 -55.896 1.959 1.00 0.00 C H \r\n< ATOM 4752 2HD2 ASN X 6 6.182 -55.785 3.618 1.00 0.00 C H \r\n< ATOM 4753 N LEU X 7 11.335 -54.824 0.953 1.00 0.00 C N \r\n< ATOM 4754 CA LEU X 7 11.926 -53.916 -0.024 1.00 0.00 C C \r\n< ATOM 4755 C LEU X 7 10.885 -53.254 -0.926 1.00 0.00 C C \r\n< ATOM 4756 O LEU X 7 11.024 -52.082 -1.281 1.00 0.00 C O \r\n< ATOM 4757 CB LEU X 7 12.974 -54.640 -0.882 1.00 0.00 C C \r\n< ATOM 4758 CG LEU X 7 14.282 -55.085 -0.152 1.00 0.00 C C \r\n< ATOM 4759 CD1 LEU X 7 15.133 -55.886 -1.125 1.00 0.00 C C \r\n< ATOM 4760 CD2 LEU X 7 15.060 -53.857 0.371 1.00 0.00 C C \r\n< ATOM 4761 H LEU X 7 11.605 -55.800 0.990 1.00 0.00 C H \r\n< ATOM 4762 HA LEU X 7 12.415 -53.114 0.523 1.00 0.00 C H \r\n< ATOM 4763 1HB LEU X 7 12.516 -55.530 -1.318 1.00 0.00 C H \r\n< ATOM 4764 2HB LEU X 7 13.266 -53.984 -1.705 1.00 0.00 C H \r\n< ATOM 4765 HG LEU X 7 14.033 -55.727 0.692 1.00 0.00 C H \r\n< ATOM 4766 1HD1 LEU X 7 16.045 -56.218 -0.628 1.00 0.00 C H \r\n< ATOM 4767 2HD1 LEU X 7 14.576 -56.758 -1.471 1.00 0.00 C H \r\n< ATOM 4768 3HD1 LEU X 7 15.394 -55.261 -1.979 1.00 0.00 C H \r\n< ATOM 4769 1HD2 LEU X 7 15.968 -54.185 0.872 1.00 0.00 C H \r\n< ATOM 4770 2HD2 LEU X 7 15.329 -53.203 -0.453 1.00 0.00 C H \r\n< ATOM 4771 3HD2 LEU X 7 14.474 -53.285 1.093 1.00 0.00 C H \r\n< ATOM 4772 N ASP X 8 9.801 -53.946 -1.219 1.00 0.00 C N \r\n< ATOM 4773 CA ASP X 8 8.774 -53.403 -2.108 1.00 0.00 C C \r\n< ATOM 4774 C ASP X 8 7.953 -52.294 -1.429 1.00 0.00 C C \r\n< ATOM 4775 O ASP X 8 7.171 -51.608 -2.098 1.00 0.00 C O \r\n< ATOM 4776 CB ASP X 8 7.849 -54.525 -2.570 1.00 0.00 C C \r\n< ATOM 4777 CG ASP X 8 8.520 -55.521 -3.541 1.00 0.00 C C \r\n< ATOM 4778 OD1 ASP X 8 9.527 -55.200 -4.131 1.00 0.00 C O \r\n< ATOM 4779 OD2 ASP X 8 8.016 -56.611 -3.656 1.00 0.00 C O \r\n< ATOM 4780 H ASP X 8 9.705 -54.893 -0.877 1.00 0.00 C H \r\n< ATOM 4781 HA ASP X 8 9.267 -52.970 -2.983 1.00 0.00 C H \r\n< ATOM 4782 1HB ASP X 8 7.492 -55.079 -1.695 1.00 0.00 C H \r\n< ATOM 4783 2HB ASP X 8 6.977 -54.096 -3.053 1.00 0.00 C H \r\n---\r\n> ATOM 4656 N SER X 1 10.181 -56.943 6.460 1.00 0.00 C N \r\n> ATOM 4657 CA SER X 1 9.485 -56.007 7.332 1.00 0.00 C C \r\n> ATOM 4658 C SER X 1 10.363 -54.821 7.736 1.00 0.00 C C \r\n> ATOM 4659 O SER X 1 10.063 -54.118 8.705 1.00 0.00 C O \r\n> ATOM 4660 CB SER X 1 8.979 -56.701 8.591 1.00 0.00 C C \r\n> ATOM 4661 OG SER X 1 7.998 -57.672 8.301 1.00 0.00 C O \r\n> ATOM 4662 H SER X 1 11.005 -57.407 6.849 1.00 0.00 C H \r\n> ATOM 4663 HA SER X 1 8.624 -55.617 6.785 1.00 0.00 C H \r\n> ATOM 4664 1HB SER X 1 9.834 -57.177 9.087 1.00 0.00 C H \r\n> ATOM 4665 2HB SER X 1 8.572 -55.965 9.281 1.00 0.00 C H \r\n> ATOM 4666 HG SER X 1 7.761 -58.060 9.141 1.00 0.00 C H \r\n> ATOM 4667 N LEU X 2 11.464 -54.621 6.989 1.00 0.00 C N \r\n> ATOM 4668 CA LEU X 2 12.458 -53.575 7.219 1.00 0.00 C C \r\n> ATOM 4669 C LEU X 2 13.240 -53.699 8.531 1.00 0.00 C C \r\n> ATOM 4670 O LEU X 2 13.661 -52.686 9.098 1.00 0.00 C O \r\n> ATOM 4671 CB LEU X 2 11.782 -52.184 7.174 1.00 0.00 C C \r\n> ATOM 4672 CG LEU X 2 10.980 -51.823 5.889 1.00 0.00 C C \r\n> ATOM 4673 CD1 LEU X 2 10.315 -50.476 6.100 1.00 0.00 C C \r\n> ATOM 4674 CD2 LEU X 2 11.916 -51.769 4.661 1.00 0.00 C C \r\n> ATOM 4675 H LEU X 2 11.636 -55.246 6.201 1.00 0.00 C H \r\n> ATOM 4676 HA LEU X 2 13.181 -53.639 6.410 1.00 0.00 C H \r\n> ATOM 4677 1HB LEU X 2 11.109 -52.073 8.029 1.00 0.00 C H \r\n> ATOM 4678 2HB LEU X 2 12.567 -51.432 7.268 1.00 0.00 C H \r\n> ATOM 4679 HG LEU X 2 10.203 -52.566 5.725 1.00 0.00 C H \r\n> ATOM 4680 1HD1 LEU X 2 9.732 -50.218 5.218 1.00 0.00 C H \r\n> ATOM 4681 2HD1 LEU X 2 9.656 -50.538 6.967 1.00 0.00 C H \r\n> ATOM 4682 3HD1 LEU X 2 11.072 -49.711 6.273 1.00 0.00 C H \r\n> ATOM 4683 1HD2 LEU X 2 11.340 -51.510 3.775 1.00 0.00 C H \r\n> ATOM 4684 2HD2 LEU X 2 12.692 -51.015 4.819 1.00 0.00 C H \r\n> ATOM 4685 3HD2 LEU X 2 12.385 -52.736 4.497 1.00 0.00 C H \r\n> ATOM 4686 N LYS X 3 13.469 -54.927 8.999 1.00 0.00 C N \r\n> ATOM 4687 CA LYS X 3 14.269 -55.150 10.192 1.00 0.00 C C \r\n> ATOM 4688 C LYS X 3 15.497 -55.928 9.771 1.00 0.00 C C \r\n> ATOM 4689 O LYS X 3 15.426 -56.757 8.878 1.00 0.00 C O \r\n> ATOM 4690 CB LYS X 3 13.476 -55.895 11.262 1.00 0.00 C C \r\n> ATOM 4691 CG LYS X 3 12.172 -55.216 11.712 1.00 0.00 C C \r\n> ATOM 4692 CD LYS X 3 12.436 -53.902 12.457 1.00 0.00 C C \r\n> ATOM 4693 CE LYS X 3 11.151 -53.306 12.997 1.00 0.00 C C \r\n> ATOM 4694 NZ LYS X 3 11.387 -52.014 13.702 1.00 0.00 C N \r\n> ATOM 4695 H LYS X 3 13.121 -55.761 8.509 1.00 0.00 C H \r\n> ATOM 4696 HA LYS X 3 14.597 -54.187 10.591 1.00 0.00 C H \r\n> ATOM 4697 1HB LYS X 3 13.220 -56.873 10.877 1.00 0.00 C H \r\n> ATOM 4698 2HB LYS X 3 14.100 -56.046 12.146 1.00 0.00 C H \r\n> ATOM 4699 1HG LYS X 3 11.557 -55.004 10.831 1.00 0.00 C H \r\n> ATOM 4700 2HG LYS X 3 11.623 -55.892 12.358 1.00 0.00 C H \r\n> ATOM 4701 1HD LYS X 3 13.130 -54.060 13.280 1.00 0.00 C H \r\n> ATOM 4702 2HD LYS X 3 12.866 -53.172 11.769 1.00 0.00 C H \r\n> ATOM 4703 1HE LYS X 3 10.466 -53.134 12.168 1.00 0.00 C H \r\n> ATOM 4704 2HE LYS X 3 10.690 -54.005 13.694 1.00 0.00 C H \r\n> ATOM 4705 1HZ LYS X 3 10.507 -51.645 14.043 1.00 0.00 C H \r\n> ATOM 4706 2HZ LYS X 3 12.011 -52.159 14.486 1.00 0.00 C H \r\n> ATOM 4707 3HZ LYS X 3 11.800 -51.351 13.062 1.00 0.00 C H \r\n> ATOM 4708 N ILE X 4 16.605 -55.770 10.476 1.00 0.00 C N \r\n> ATOM 4709 CA ILE X 4 17.817 -56.474 10.040 1.00 0.00 C C \r\n> ATOM 4710 C ILE X 4 17.693 -58.008 10.033 1.00 0.00 C C \r\n> ATOM 4711 O ILE X 4 18.323 -58.676 9.211 1.00 0.00 C O \r\n> ATOM 4712 CB ILE X 4 19.025 -56.015 10.901 1.00 0.00 C C \r\n> ATOM 4713 CG1 ILE X 4 20.390 -56.463 10.262 1.00 0.00 C C \r\n> ATOM 4714 CG2 ILE X 4 18.931 -56.560 12.346 1.00 0.00 C C \r\n> ATOM 4715 CD1 ILE X 4 20.733 -55.834 8.901 1.00 0.00 C C \r\n> ATOM 4716 H ILE X 4 16.631 -55.117 11.237 1.00 0.00 C H \r\n> ATOM 4717 HA ILE X 4 18.000 -56.166 9.013 1.00 0.00 C H \r\n> ATOM 4718 HB ILE X 4 19.024 -54.928 10.938 1.00 0.00 C H \r\n> ATOM 4719 1HG1 ILE X 4 21.183 -56.209 10.956 1.00 0.00 C H \r\n> ATOM 4720 2HG1 ILE X 4 20.382 -57.551 10.139 1.00 0.00 C H \r\n> ATOM 4721 1HG2 ILE X 4 19.776 -56.186 12.921 1.00 0.00 C H \r\n> ATOM 4722 2HG2 ILE X 4 18.009 -56.233 12.817 1.00 0.00 C H \r\n> ATOM 4723 3HG2 ILE X 4 18.970 -57.647 12.346 1.00 0.00 C H \r\n> ATOM 4724 1HD1 ILE X 4 21.707 -56.210 8.571 1.00 0.00 C H \r\n> ATOM 4725 2HD1 ILE X 4 19.998 -56.089 8.147 1.00 0.00 C H \r\n> ATOM 4726 3HD1 ILE X 4 20.784 -54.751 9.006 1.00 0.00 C H \r\n> ATOM 4727 N ASP X 5 16.883 -58.572 10.937 1.00 0.00 C N \r\n> ATOM 4728 CA ASP X 5 16.695 -60.020 10.993 1.00 0.00 C C \r\n> ATOM 4729 C ASP X 5 15.432 -60.469 10.252 1.00 0.00 C C \r\n> ATOM 4730 O ASP X 5 15.026 -61.631 10.345 1.00 0.00 C O \r\n> ATOM 4731 CB ASP X 5 16.618 -60.482 12.453 1.00 0.00 C C \r\n> ATOM 4732 CG ASP X 5 17.932 -60.308 13.232 1.00 0.00 C C \r\n> ATOM 4733 OD1 ASP X 5 18.995 -60.468 12.674 1.00 0.00 C O \r\n> ATOM 4734 OD2 ASP X 5 17.843 -59.977 14.389 1.00 0.00 C O \r\n> ATOM 4735 H ASP X 5 16.407 -57.988 11.606 1.00 0.00 C H \r\n> ATOM 4736 HA ASP X 5 17.558 -60.500 10.520 1.00 0.00 C H \r\n> ATOM 4737 1HB ASP X 5 15.839 -59.919 12.961 1.00 0.00 C H \r\n> ATOM 4738 2HB ASP X 5 16.336 -61.537 12.489 1.00 0.00 C H \r\n> ATOM 4739 N ASN X 6 14.776 -59.526 9.584 1.00 0.00 C N \r\n> ATOM 4740 CA ASN X 6 13.541 -59.766 8.845 1.00 0.00 C C \r\n> ATOM 4741 C ASN X 6 13.404 -58.679 7.796 1.00 0.00 C C \r\n> ATOM 4742 O ASN X 6 12.597 -57.743 7.937 1.00 0.00 C O \r\n> ATOM 4743 CB ASN X 6 12.330 -59.813 9.763 1.00 0.00 C C \r\n> ATOM 4744 CG ASN X 6 11.068 -60.248 9.043 1.00 0.00 C C \r\n> ATOM 4745 OD1 ASN X 6 11.118 -60.648 7.865 1.00 0.00 C O \r\n> ATOM 4746 ND2 ASN X 6 9.946 -60.182 9.718 1.00 0.00 C N \r\n> ATOM 4747 H ASN X 6 15.185 -58.590 9.503 1.00 0.00 C H \r\n> ATOM 4748 HA ASN X 6 13.626 -60.721 8.320 1.00 0.00 C H \r\n> ATOM 4749 1HB ASN X 6 12.525 -60.506 10.582 1.00 0.00 C H \r\n> ATOM 4750 2HB ASN X 6 12.153 -58.833 10.200 1.00 0.00 C H \r\n> ATOM 4751 1HD2 ASN X 6 9.089 -60.458 9.289 1.00 0.00 C H \r\n> ATOM 4752 2HD2 ASN X 6 9.959 -59.858 10.664 1.00 0.00 C H \r\n> ATOM 4753 N LEU X 7 14.140 -58.814 6.705 1.00 0.00 C N \r\n> ATOM 4754 CA LEU X 7 14.266 -57.712 5.761 1.00 0.00 C C \r\n> ATOM 4755 C LEU X 7 12.940 -57.325 5.119 1.00 0.00 C C \r\n> ATOM 4756 O LEU X 7 12.696 -56.147 4.858 1.00 0.00 C O \r\n> ATOM 4757 CB LEU X 7 15.297 -58.057 4.687 1.00 0.00 C C \r\n> ATOM 4758 CG LEU X 7 16.783 -58.213 5.175 1.00 0.00 C C \r\n> ATOM 4759 CD1 LEU X 7 17.622 -58.688 4.003 1.00 0.00 C C \r\n> ATOM 4760 CD2 LEU X 7 17.332 -56.885 5.754 1.00 0.00 C C \r\n> ATOM 4761 H LEU X 7 14.712 -59.642 6.595 1.00 0.00 C H \r\n> ATOM 4762 HA LEU X 7 14.613 -56.846 6.315 1.00 0.00 C H \r\n> ATOM 4763 1HB LEU X 7 15.007 -58.996 4.207 1.00 0.00 C H \r\n> ATOM 4764 2HB LEU X 7 15.280 -57.275 3.937 1.00 0.00 C H \r\n> ATOM 4765 HG LEU X 7 16.834 -58.979 5.952 1.00 0.00 C H \r\n> ATOM 4766 1HD1 LEU X 7 18.653 -58.830 4.328 1.00 0.00 C H \r\n> ATOM 4767 2HD1 LEU X 7 17.227 -59.632 3.630 1.00 0.00 C H \r\n> ATOM 4768 3HD1 LEU X 7 17.595 -57.944 3.204 1.00 0.00 C H \r\n> ATOM 4769 1HD2 LEU X 7 18.364 -57.036 6.075 1.00 0.00 C H \r\n> ATOM 4770 2HD2 LEU X 7 17.298 -56.114 4.988 1.00 0.00 C H \r\n> ATOM 4771 3HD2 LEU X 7 16.751 -56.569 6.613 1.00 0.00 C H \r\n> ATOM 4772 N ASP X 8 12.036 -58.285 4.940 1.00 0.00 C N \r\n> ATOM 4773 CA ASP X 8 10.745 -58.022 4.307 1.00 0.00 C C \r\n> ATOM 4774 C ASP X 8 9.854 -57.101 5.160 1.00 0.00 C C \r\n> ATOM 4775 O ASP X 8 8.874 -56.549 4.653 1.00 0.00 C O \r\n> ATOM 4776 CB ASP X 8 9.996 -59.329 4.068 1.00 0.00 C C \r\n> ATOM 4777 CG ASP X 8 10.611 -60.205 2.977 1.00 0.00 C C \r\n> ATOM 4778 OD1 ASP X 8 11.403 -59.722 2.201 1.00 0.00 C O \r\n> ATOM 4779 OD2 ASP X 8 10.289 -61.370 2.950 1.00 0.00 C O \r\n> ATOM 4780 H ASP X 8 12.277 -59.241 5.177 1.00 0.00 C H \r\n> ATOM 4781 HA ASP X 8 10.924 -57.534 3.347 1.00 0.00 C H \r\n> ATOM 4782 1HB ASP X 8 9.956 -59.898 5.005 1.00 0.00 C H \r\n> ATOM 4783 2HB ASP X 8 8.969 -59.105 3.790 1.00 0.00 C H \r\n4799c4799\r\n< pose -1791.35 226.543 1374.81 -109.812 113.242 79.3423 759.752 -756.904 -1.64827 -10.3969 -568.662 -72.5996 -158.221 -67.3175 -52.2148 -35.1096 0 114.11 332.466 143.737 274.277 -32.0537 60.8674 -6.91931 72.8095 4404.39 0 4293.14\r\n---\r\n> pose -1780.52 226.292 1361.92 -109.66 112.924 78.6806 753.671 -751.672 -1.58942 -9.75287 -562.328 -70.0682 -158.157 -67.5833 -52.2148 -35.1096 0 114.382 332.123 142.812 273.941 -31.9337 60.7164 -6.91931 73.3693 4404.33 0 4297.65\r\n4838,4839c4838,4839\r\n< GLY_39 -3.77222 0.23112 3.41292 -5e-05 0 0 1.99396 -1.87325 -0 -0 -0.48808 -0.43616 0 0 0 0 0 0.03651 0 0 0 0.58578 0 1.2108 0.11396 1.52298 0 2.53827\r\n< GLN_40 -3.80471 0.47555 3.76955 -0.26657 0.03062 0.21968 1.58908 -1.89573 -0.00014 -0.00291 -0.77979 -0.42958 0 0 0 0 0 -0.00941 1.75352 0 2.96059 0.03192 0 -1.0644 0.58104 0.98019 0 4.13846\r\n---\r\n> GLY_39 -3.77265 0.23112 3.41292 -5e-05 0 0 1.99396 -1.87325 -0 -0 -0.46398 -0.43616 0 0 0 0 0 0.03651 0 0 0 0.58578 0 1.2108 0.11396 1.52298 0 2.56194\r\n> GLN_40 -3.80543 0.47555 3.76955 -0.26657 0.03062 0.21968 1.58941 -1.89573 -0.00014 -0.00291 -0.77882 -0.42958 0 0 0 0 0 -0.00941 1.75352 0 2.96059 0.03192 0 -1.0644 0.58104 0.98019 0 4.13905\r\n4867,4870c4867,4870\r\n< SER_68 -5.58783 0.61186 6.59396 -0.03926 0.00124 0.07315 3.64378 -3.01584 -0.00136 -0.01672 -2.30337 -0.76375 0 0 -0.82329 0 0 -0.10131 0.40057 0.44316 0 0.20018 0.81821 -1.1772 0.42281 1.50899 0 0.888\r\n< THR_69 -3.14573 0.11214 3.39368 -0.1173 0.03859 0.05233 1.7916 -1.73745 -0.00287 -0.04187 -0.67234 -1.34894 0 0 0 0 0 0.23305 0.91821 0.23352 0 0.06821 2.27869 -1.425 0.2792 1.01173 0 1.91947\r\n< THR_70 -4.90583 0.94523 3.52716 -0.20478 0.12721 0.0763 1.74473 -2.21596 -0.00423 -0.05859 -0.6967 -0.20677 0 0 0 0 0 0.48383 0.13731 0.14884 0 -0.00332 2.44531 -1.425 0.1623 1.06186 0 1.13891\r\n< VAL_71 -8.56135 0.64898 3.77234 -0.30746 0.21786 0.07052 3.03739 -3.07698 -0 -0 -1.41014 -0.17971 0 0 -0.82329 0 0 -0.04067 0.52837 0.09282 0 -0.22697 0 2.085 0.41669 1.59336 0 -2.16325\r\n---\r\n> SER_68 -5.58777 0.61186 6.59396 -0.03926 0.00124 0.07315 3.64378 -3.01584 -0.00861 -0.10563 -2.31419 -0.76375 0 0 -0.82329 0 0 -0.10131 0.40057 0.44316 0 0.20018 0.81821 -1.1772 0.42281 1.50899 0 0.78108\r\n> THR_69 -3.14259 0.11214 3.39368 -0.1173 0.03859 0.05233 1.77134 -1.73745 -0 -0 -0.69409 -1.34894 0 0 0 0 0 0.23305 0.91821 0.23352 0 0.06821 2.27869 -1.425 0.2792 1.01173 0 1.92532\r\n> THR_70 -4.90366 0.94523 3.52716 -0.20338 0.12383 0.0763 1.7248 -2.21596 -0.00861 -0.10563 -0.69646 -0.07874 0 0 0 0 0 0.48383 0.13731 0.14884 0 -0.00332 2.30418 -1.425 0.1623 1.11978 0 1.1128\r\n> VAL_71 -8.56125 0.64898 3.77234 -0.30746 0.21786 0.07052 3.03739 -3.07698 -0 -0 -1.40239 -0.17971 0 0 -0.82329 0 0 -0.04067 0.52837 0.09282 0 -0.22697 0 2.085 0.41669 1.65128 0 -2.09748\r\n4872c4872\r\n< ALA_73 -4.20316 0.22704 4.42166 -0.02201 0 0 2.84298 -2.46763 -0 -0 -2.33211 -0.32798 0 0 0 0 0 0.43185 0 0 0 -0.17783 0 2.3386 -0.23746 0.734 0 1.22792\r\n---\r\n> ALA_73 -4.20314 0.22704 4.42166 -0.02201 0 0 2.84298 -2.46763 -0 -0 -2.33211 -0.32798 0 0 0 0 0 0.43185 0 0 0 -0.17783 0 2.3386 -0.23746 0.734 0 1.22794\r\n4910,4915c4910,4915\r\n< ARG_111 -7.82162 1.00169 8.43707 -1.59298 0.7369 1.53513 4.5532 -4.09253 -0 -0 -3.88449 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.13088\r\n< ASP_112 -2.06934 0.27768 3.29742 -0.20591 0.00877 0.70159 0.96536 -1.45549 -0.00064 -0.00471 0.19125 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.53517\r\n< GLN_113 -4.68256 0.26097 4.81827 -0.31928 0.0758 0.299 2.38762 -2.21826 -0.02034 -0.14049 -2.93607 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -0.4312\r\n< ALA_114 -4.22635 1.03158 2.83457 -0.02617 0.00346 0 1.88932 -2.03167 -0.00189 -0.0052 -0.431 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 2.74468\r\n< GLU_115 -5.57647 0.22709 5.37774 -0.30594 0.04699 0.30227 1.41484 -2.46866 -0 -0 -0.84964 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 1.29882\r\n< HIS_116 -4.78005 0.21114 4.81882 -0.42639 0.01012 0.50815 1.50512 -2.29149 -0 -0 -0.40036 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.76021\r\n---\r\n> ARG_111 -7.8216 1.00169 8.43707 -1.59298 0.7369 1.53513 4.5532 -4.09253 -0 -0 -3.88449 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.1309\r\n> ASP_112 -1.97423 0.27768 3.15812 -0.20591 0.00877 0.70159 0.8577 -1.41506 -0.00064 -0.00471 0.28913 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.52163\r\n> GLN_113 -4.05338 0.24994 3.99306 -0.31928 0.0758 0.299 2.02534 -1.88599 -0.00468 -0.01834 -2.44908 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -0.04348\r\n> ALA_114 -3.97562 1.03158 2.59025 -0.02617 0.00346 0 1.82937 -1.92072 -0.00189 -0.0052 -0.03527 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 3.19782\r\n> GLU_115 -2.80043 0.06453 2.78362 -0.30594 0.04699 0.30227 0.5547 -1.28416 -0 -0 -0.29951 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 2.19268\r\n> HIS_116 -4.63154 0.21114 4.84975 -0.42639 0.01012 0.50815 1.503 -2.27021 -0 -0 -0.39963 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.95953\r\n4917,4918c4917,4918\r\n< LYS_118 -6.281 0.84133 5.10027 -0.37032 0.06931 0.15299 2.00813 -2.44822 -0 -0 -1.36307 0.21309 0 0 0 0 0 0.99012 2.01422 2.37921 0 -0.06503 0 -1.6738 0.07487 1.40773 0 3.04983\r\n< THR_119 -6.49307 1.44383 4.46613 -0.19236 0.0819 0.07297 2.55171 -2.57171 -0 -0 -1.28684 -0.33325 0 0 0 0 0 0.01279 0.35582 0.05504 0 0.01245 2.3277 -1.425 0.30409 2.09358 0 1.47581\r\n---\r\n> LYS_118 -6.28099 0.84133 5.10027 -0.37032 0.06931 0.15299 2.00813 -2.44822 -0 -0 -1.36307 0.21309 0 0 0 0 0 0.99012 2.01422 2.37921 0 -0.06503 0 -1.6738 0.07487 1.40773 0 3.04984\r\n> THR_119 -6.30399 1.44383 4.54168 -0.19236 0.0819 0.07297 2.49868 -2.5498 -0 -0 -1.30325 -0.33325 0 0 0 0 0 0.01279 0.35582 0.05504 0 0.01245 2.3277 -1.425 0.30409 2.09358 0 1.6929\r\n4922c4922\r\n< MET_123 -10.7515 1.07998 5.40695 -0.207 0.02431 0.06032 3.17768 -3.18458 -0 -0 -2.64657 -0.20488 0 0 0 0 0 0.10164 0.73604 2.23018 0 -0.02605 0 1.2334 -0.05359 1.65114 0 -1.37254\r\n---\r\n> MET_123 -10.7504 1.07998 5.40695 -0.207 0.02431 0.06032 3.17768 -3.18458 -0 -0 -2.64921 -0.20488 0 0 0 0 0 0.10164 0.73604 2.23018 0 -0.02605 0 1.2334 -0.05359 1.65114 0 -1.3741\r\n4987,4988c4987,4988\r\n< GLY_188 -3.79029 0.21201 3.3882 -5e-05 0 0 1.9777 -1.87058 -0 -0 -0.62951 -0.43103 0 0 0 0 0 0.13913 0 0 0 0.61716 0 1.2108 0.04228 1.30571 0 2.17153\r\n< GLN_189 -4.66585 0.7463 4.27265 -0.25981 0.04084 0.16319 1.73971 -2.20602 -0.00064 -0.01498 -1.11735 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 2.09102\r\n---\r\n> GLY_188 -3.7913 0.21201 3.3882 -5e-05 0 0 1.9777 -1.87058 -0 -0 -0.56814 -0.43103 0 0 0 0 0 0.13913 0 0 0 0.61716 0 1.2108 0.04228 1.30571 0 2.23188\r\n> GLN_189 -3.77198 0.74594 3.65303 -0.25981 0.04084 0.16319 1.51359 -1.85961 -0 -0 -0.67461 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 2.94356\r\n4991,4992c4991,4992\r\n< ALA_192 -5.96406 1.07952 3.63789 -0.02046 0 0 2.71401 -2.76879 -0 -0 -2.47662 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.52176\r\n< TYR_193 -8.91418 1.05146 6.96524 -0.8859 0.05434 0.38426 3.28764 -3.32814 -0 -0 -2.3703 -0.27276 0 0 0 0 0 -0.04494 0.02529 0 2.61679 0.08518 0 0.96414 0.17612 1.31445 0 1.10868\r\n---\r\n> ALA_192 -5.9546 1.07952 3.63917 -0.02046 0 0 2.71401 -2.76879 -0 -0 -2.48208 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.51649\r\n> TYR_193 -8.91311 1.05146 6.96524 -0.8859 0.05434 0.38426 3.28764 -3.32814 -0 -0 -2.37172 -0.27276 0 0 0 0 0 -0.04494 0.02529 0 2.61679 0.08518 0 0.96414 0.17612 1.31445 0 1.10833\r\n4995c4995\r\n< LEU_196 -7.1315 0.47309 3.84059 -0.71256 0.43622 0.28093 2.35847 -2.60672 -0 -0 -1.58468 0.14175 0 0 0 0 0 0.23549 0.3733 0.82754 0 -0.20601 0 0.72952 0.20063 1.05339 0 -1.29054\r\n---\r\n> LEU_196 -7.13147 0.47309 3.84059 -0.71256 0.43622 0.28093 2.35847 -2.60672 -0 -0 -1.58468 0.14175 0 0 0 0 0 0.23549 0.3733 0.82754 0 -0.20601 0 0.72952 0.20063 1.05339 0 -1.29051\r\n5016,5022c5016,5022\r\n< SER_217 -5.56581 0.58077 6.48413 -0.03953 0.00145 0.07303 3.39532 -2.97215 -0.00939 -0.12487 -2.09474 -0.80548 0 0 -0.76358 0 0 -0.10537 0.29019 0.43619 0 0.21081 0.81821 -1.1772 0.39686 1.32095 0 0.3498\r\n< THR_218 -3.23778 0.11027 3.49971 -0.12196 0.0554 0.05234 1.76847 -1.78014 -0.01593 -0.22653 -0.69901 -0.90634 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.27651 -1.425 0.33438 1.0245 0 1.9589\r\n< THR_219 -5.17983 1.0908 3.54176 -0.19051 0.03822 0.06917 1.68436 -2.29923 -0.0167 -0.21167 -0.84434 0.08614 0 0 0 0 0 0.38179 0.68428 0.07583 0 -0.02374 2.3282 -1.425 0.27221 0.99298 0 1.05471\r\n< VAL_220 -8.53262 0.67221 3.81245 -0.30709 0.2565 0.06943 3.07702 -3.0805 -0 -0 -1.46041 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.43047 0 -2.17882\r\n< LYS_221 -7.27905 0.32071 8.73759 -0.35782 0.04108 0.18203 4.36477 -3.9053 -0 -0 -4.97352 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.61378\r\n< ALA_222 -4.27099 0.27645 4.49052 -0.02228 0 0 2.92796 -2.51544 -0 -0 -2.19481 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 1.67277\r\n< ALA_223 -4.82396 0.62705 3.82234 -0.02229 0 0 2.84223 -2.51724 -0 -0 -2.43675 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 0.01871\r\n---\r\n> SER_217 -5.56299 0.58077 6.48413 -0.03953 0.00145 0.07303 3.38952 -2.97215 -0 -0 -2.15598 -0.80548 0 0 -0.76358 0 0 -0.10537 0.29019 0.43619 0 0.21081 0.81821 -1.1772 0.39686 1.32095 0 0.41984\r\n> THR_218 -3.2104 0.11027 3.46266 -0.11763 0.0554 0.05234 1.8676 -1.76605 -0.00694 -0.09342 -0.65943 -1.23486 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.28232 -1.425 0.33438 1.02419 0 1.92544\r\n> THR_219 -4.92142 1.0908 3.51966 -0.18432 0.03755 0.06917 1.76853 -2.23481 -0.00694 -0.09342 -0.73096 -0.34738 0 0 0 0 0 0.38179 0.68428 0.07583 0 -0.02374 2.31222 -1.425 0.27221 0.98212 0 1.22616\r\n> VAL_220 -8.53186 0.67221 3.81245 -0.30709 0.2565 0.06943 3.07702 -3.0805 -0 -0 -1.45486 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.41992 0 -2.18306\r\n> LYS_221 -7.27904 0.32071 8.73759 -0.35782 0.04108 0.18203 4.36477 -3.9053 -0 -0 -4.97352 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.61377\r\n> ALA_222 -4.27079 0.27645 4.49052 -0.02228 0 0 2.92796 -2.51544 -0 -0 -2.19635 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 1.67143\r\n> ALA_223 -4.82385 0.62705 3.82234 -0.02229 0 0 2.84223 -2.51724 -0 -0 -2.43675 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 0.01882\r\n5099,5106c5099,5106\r\n< SER_300 -3.5986 0.40749 4.54081 -0.02936 0.01114 0.02745 2.03949 -1.99004 -0.04049 -0.15048 -1.77283 0.16226 0 0 0 0 0 -0.01358 0.00581 0.58241 0 -0.02615 0.60053 -1.1772 -0.18979 0.33447 0 -0.27664\r\n< LEU_301 -4.51157 0.16358 4.09356 -0.67658 0.52785 0.30973 1.7346 -2.07185 -0.01566 -0.12215 -1.89127 -0.30298 0 0 0 0 0 -0.10743 0.08457 0.83594 0 0.62917 0 0.72952 0.46163 0.50694 0 0.37759\r\n< LYS_302 -6.61444 0.32266 8.30401 -0.59832 0.18085 0.6071 3.14115 -3.57198 -0.04049 -0.15048 -3.2844 -0.01213 0 0 0 0 0 0.14509 0.05449 2.05722 0 0.02111 0 -1.6738 0.4484 0.57502 0 -0.08891\r\n< ILE_303 -2.74682 0.38378 2.46237 -0.49095 0.24575 0.09799 0.56679 -1.16724 -0 -0 0.28519 0.43068 0 0 0 0 0 -0.04884 0.00926 0.9679 0 0.21678 0 1.0317 -0.04854 0.53046 0 2.72625\r\n< ASP_304 -2.15352 0.31855 2.89775 -0.23133 0.08954 0.78147 0.75411 -1.21916 -0 -0 -0.17939 -3.60595 0 0 0 0 0 -0.05804 0.32687 0 2.62187 -0.31847 0 -2.2837 -0.30177 0.57912 0 -1.98207\r\n< ASN_305 -5.17488 0.21987 6.5865 -0.32456 0.09238 0.61279 3.43851 -3.04328 -0 -0 -3.06051 -0.64561 0 0 0 0 0 0.01107 0.02095 0 1.72034 -0.93365 0 -0.87355 0.35784 0.4991 0 -0.49671\r\n< LEU_306 -3.16641 0.2064 3.93391 -0.49508 0.30922 0.12338 1.95154 -1.92938 -0 -0 -1.41964 0.24414 0 0 0 0 0 -0.06863 0.00945 0.28027 0 -0.30963 0 0.72952 0.66616 0.44895 0 1.51417\r\n< ASP_307 -2.00379 0.15376 2.68495 -0.11749 0.01429 0.36444 0.62049 -1.241 -0.0098 -0.12611 -0.4026 -0.32482 0 0 0 0 0 0.36329 0.0006 0 2.04717 -0.12384 0 -2.2837 -0.14792 0.40105 0 -0.13104\r\n---\r\n> SER_300 -3.14304 0.39297 3.69961 -0.03041 0.02916 0.02939 1.32995 -1.68533 -0.03928 -0.1527 -0.98503 0.16527 0 0 0 0 0 -0.03483 0.028 0.5785 0 0.04079 0.60088 -1.1772 0.07566 0.29371 0 0.01607\r\n> LEU_301 -2.7687 0.20695 2.72603 -0.51746 0.20512 0.16529 1.03353 -1.35507 -0 -0 -1.39869 -0.06082 0 0 0 0 0 -0.03554 0.04597 0.28602 0 0.62389 0 0.72952 0.67035 0.35735 0 0.91373\r\n> LYS_302 -4.54553 0.3433 5.25092 -0.4872 0.13541 0.28094 2.0116 -2.42191 -0.03928 -0.1527 -1.38832 -0.10205 0 0 0 0 0 0.19999 0.02385 1.79484 0 0.01696 0 -1.6738 0.47809 0.59383 0 0.31894\r\n> ILE_303 -2.27856 0.21037 1.73388 -0.71389 0.42096 0.26312 0.4034 -1.03283 -0 -0 0.36182 0.27167 0 0 0 0 0 -0.08337 0.01109 0.85844 0 0.14544 0 1.0317 -0.06671 0.6763 0 2.21283\r\n> ASP_304 -1.91294 0.23217 1.91492 -0.1201 0.02259 0.37364 0.10927 -0.95772 -0 -0 -0.01572 -0.26303 0 0 0 0 0 -0.06283 4e-05 0 2.37436 -0.327 0 -2.2837 -0.33163 0.45649 0 -0.79117\r\n> ASN_305 -4.63447 0.30375 5.7552 -0.33995 0.0699 0.66084 2.66186 -2.70047 -0.00234 -0.00955 -2.98179 -0.76225 0 0 0 0 0 0.27446 1e-05 0 1.78085 -0.86392 0 -0.87355 0.31397 0.45062 0 -0.89684\r\n> LEU_306 -3.49079 0.25748 3.63953 -0.49582 0.261 0.12168 1.67108 -1.94313 -0 -0 -0.93218 0.26324 0 0 0 0 0 -0.07148 0.05645 0.28128 0 -0.29903 0 0.72952 0.6808 0.51949 0 1.24911\r\n> ASP_307 -1.65706 0.15283 2.26195 -0.1187 0.01368 0.36773 0.47862 -1.04206 -0.00234 -0.00955 -0.15743 -0.40095 0 0 0 0 0 0.30892 0.00324 0 1.89774 -0.06181 0 -2.2837 -0.0147 0.37925 0 0.11566\r\n5110,5111c5110,5111\r\n< complexscore 4293.14\r\n< dH -8.25454\r\n---\r\n> complexscore 4297.65\r\n> dH -1.57181\r\n5113c5113\r\n< ligscore 1.80403\r\n---\r\n> ligscore -0.211161\r\n5115,5116c5115,5116\r\n< recscore 4299.59\r\n< score 4293.14\r\n---\r\n> recscore 4299.43\r\n> score 4297.65\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/holo_0001_0004.pdb /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/holo_0001_0004.pdb\r\n4666,4793c4666,4793\r\n< ATOM 4656 N SER X 1 4.910 -53.317 0.308 1.00 0.00 C N \r\n< ATOM 4657 CA SER X 1 4.118 -52.520 1.233 1.00 0.00 C C \r\n< ATOM 4658 C SER X 1 4.883 -51.312 1.762 1.00 0.00 C C \r\n< ATOM 4659 O SER X 1 4.466 -50.714 2.756 1.00 0.00 C O \r\n< ATOM 4660 CB SER X 1 3.652 -53.371 2.403 1.00 0.00 C C \r\n< ATOM 4661 OG SER X 1 2.774 -54.392 1.996 1.00 0.00 C O \r\n< ATOM 4662 H SER X 1 5.725 -53.791 0.688 1.00 0.00 C H \r\n< ATOM 4663 HA SER X 1 3.243 -52.156 0.695 1.00 0.00 C H \r\n< ATOM 4664 1HB SER X 1 4.528 -53.811 2.889 1.00 0.00 C H \r\n< ATOM 4665 2HB SER X 1 3.162 -52.736 3.141 1.00 0.00 C H \r\n< ATOM 4666 HG SER X 1 2.583 -54.898 2.786 1.00 0.00 C H \r\n< ATOM 4667 N LEU X 2 6.006 -50.973 1.112 1.00 0.00 C N \r\n< ATOM 4668 CA LEU X 2 6.908 -49.894 1.488 1.00 0.00 C C \r\n< ATOM 4669 C LEU X 2 7.549 -50.094 2.869 1.00 0.00 C C \r\n< ATOM 4670 O LEU X 2 7.813 -49.127 3.586 1.00 0.00 C O \r\n< ATOM 4671 CB LEU X 2 6.158 -48.534 1.502 1.00 0.00 C C \r\n< ATOM 4672 CG LEU X 2 5.933 -47.774 0.176 1.00 0.00 C C \r\n< ATOM 4673 CD1 LEU X 2 7.257 -47.291 -0.355 1.00 0.00 C C \r\n< ATOM 4674 CD2 LEU X 2 5.209 -48.663 -0.863 1.00 0.00 C C \r\n< ATOM 4675 H LEU X 2 6.269 -51.519 0.285 1.00 0.00 C H \r\n< ATOM 4676 HA LEU X 2 7.716 -49.859 0.753 1.00 0.00 C H \r\n< ATOM 4677 1HB LEU X 2 5.194 -48.644 1.967 1.00 0.00 C H \r\n< ATOM 4678 2HB LEU X 2 6.731 -47.855 2.131 1.00 0.00 C H \r\n< ATOM 4679 HG LEU X 2 5.328 -46.910 0.387 1.00 0.00 C H \r\n< ATOM 4680 1HD1 LEU X 2 7.084 -46.715 -1.253 1.00 0.00 C H \r\n< ATOM 4681 2HD1 LEU X 2 7.735 -46.650 0.384 1.00 0.00 C H \r\n< ATOM 4682 3HD1 LEU X 2 7.902 -48.137 -0.574 1.00 0.00 C H \r\n< ATOM 4683 1HD2 LEU X 2 5.039 -48.091 -1.771 1.00 0.00 C H \r\n< ATOM 4684 2HD2 LEU X 2 5.809 -49.537 -1.104 1.00 0.00 C H \r\n< ATOM 4685 3HD2 LEU X 2 4.253 -48.978 -0.461 1.00 0.00 C H \r\n< ATOM 4686 N LYS X 3 7.825 -51.342 3.242 1.00 0.00 C N \r\n< ATOM 4687 CA LYS X 3 8.473 -51.610 4.513 1.00 0.00 C C \r\n< ATOM 4688 C LYS X 3 9.830 -52.239 4.273 1.00 0.00 C C \r\n< ATOM 4689 O LYS X 3 10.028 -52.971 3.307 1.00 0.00 C O \r\n< ATOM 4690 CB LYS X 3 7.590 -52.486 5.400 1.00 0.00 C C \r\n< ATOM 4691 CG LYS X 3 6.292 -51.787 5.797 1.00 0.00 C C \r\n< ATOM 4692 CD LYS X 3 5.429 -52.618 6.742 1.00 0.00 C C \r\n< ATOM 4693 CE LYS X 3 4.149 -51.848 7.113 1.00 0.00 C C \r\n< ATOM 4694 NZ LYS X 3 3.262 -52.608 8.060 1.00 0.00 C N \r\n< ATOM 4695 H LYS X 3 7.609 -52.146 2.637 1.00 0.00 C H \r\n< ATOM 4696 HA LYS X 3 8.645 -50.667 5.029 1.00 0.00 C H \r\n< ATOM 4697 1HB LYS X 3 7.340 -53.398 4.861 1.00 0.00 C H \r\n< ATOM 4698 2HB LYS X 3 8.132 -52.771 6.304 1.00 0.00 C H \r\n< ATOM 4699 1HG LYS X 3 6.537 -50.835 6.265 1.00 0.00 C H \r\n< ATOM 4700 2HG LYS X 3 5.717 -51.578 4.896 1.00 0.00 C H \r\n< ATOM 4701 1HD LYS X 3 5.156 -53.555 6.251 1.00 0.00 C H \r\n< ATOM 4702 2HD LYS X 3 5.983 -52.850 7.653 1.00 0.00 C H \r\n< ATOM 4703 1HE LYS X 3 4.430 -50.908 7.581 1.00 0.00 C H \r\n< ATOM 4704 2HE LYS X 3 3.589 -51.639 6.202 1.00 0.00 C H \r\n< ATOM 4705 1HZ LYS X 3 2.443 -52.051 8.266 1.00 0.00 C H \r\n< ATOM 4706 2HZ LYS X 3 2.977 -53.480 7.640 1.00 0.00 C H \r\n< ATOM 4707 3HZ LYS X 3 3.762 -52.797 8.917 1.00 0.00 C H \r\n< ATOM 4708 N ILE X 4 10.757 -52.059 5.194 1.00 0.00 C N \r\n< ATOM 4709 CA ILE X 4 12.102 -52.587 5.014 1.00 0.00 C C \r\n< ATOM 4710 C ILE X 4 12.128 -54.120 4.846 1.00 0.00 C C \r\n< ATOM 4711 O ILE X 4 12.959 -54.650 4.113 1.00 0.00 C O \r\n< ATOM 4712 CB ILE X 4 12.991 -52.113 6.196 1.00 0.00 C C \r\n< ATOM 4713 CG1 ILE X 4 14.477 -52.327 5.842 1.00 0.00 C C \r\n< ATOM 4714 CG2 ILE X 4 12.613 -52.848 7.516 1.00 0.00 C C \r\n< ATOM 4715 CD1 ILE X 4 15.457 -51.600 6.769 1.00 0.00 C C \r\n< ATOM 4716 H ILE X 4 10.535 -51.487 5.995 1.00 0.00 C H \r\n< ATOM 4717 HA ILE X 4 12.510 -52.147 4.102 1.00 0.00 C H \r\n< ATOM 4718 HB ILE X 4 12.836 -51.048 6.334 1.00 0.00 C H \r\n< ATOM 4719 1HG1 ILE X 4 14.696 -53.398 5.873 1.00 0.00 C H \r\n< ATOM 4720 2HG1 ILE X 4 14.638 -51.976 4.823 1.00 0.00 C H \r\n< ATOM 4721 1HG2 ILE X 4 13.225 -52.478 8.332 1.00 0.00 C H \r\n< ATOM 4722 2HG2 ILE X 4 11.571 -52.676 7.761 1.00 0.00 C H \r\n< ATOM 4723 3HG2 ILE X 4 12.780 -53.917 7.421 1.00 0.00 C H \r\n< ATOM 4724 1HD1 ILE X 4 16.483 -51.799 6.432 1.00 0.00 C H \r\n< ATOM 4725 2HD1 ILE X 4 15.272 -50.529 6.726 1.00 0.00 C H \r\n< ATOM 4726 3HD1 ILE X 4 15.351 -51.946 7.789 1.00 0.00 C H \r\n< ATOM 4727 N ASP X 5 11.188 -54.823 5.475 1.00 0.00 C N \r\n< ATOM 4728 CA ASP X 5 11.117 -56.276 5.357 1.00 0.00 C C \r\n< ATOM 4729 C ASP X 5 10.045 -56.744 4.353 1.00 0.00 C C \r\n< ATOM 4730 O ASP X 5 9.732 -57.937 4.303 1.00 0.00 C O \r\n< ATOM 4731 CB ASP X 5 10.819 -56.902 6.723 1.00 0.00 C C \r\n< ATOM 4732 CG ASP X 5 11.936 -56.686 7.753 1.00 0.00 C C \r\n< ATOM 4733 OD1 ASP X 5 13.090 -56.721 7.402 1.00 0.00 C O \r\n< ATOM 4734 OD2 ASP X 5 11.601 -56.454 8.892 1.00 0.00 C O \r\n< ATOM 4735 H ASP X 5 10.529 -54.352 6.082 1.00 0.00 C H \r\n< ATOM 4736 HA ASP X 5 12.085 -56.638 5.015 1.00 0.00 C H \r\n< ATOM 4737 1HB ASP X 5 9.896 -56.477 7.111 1.00 0.00 C H \r\n< ATOM 4738 2HB ASP X 5 10.666 -57.970 6.602 1.00 0.00 C H \r\n< ATOM 4739 N ASN X 6 9.437 -55.805 3.625 1.00 0.00 C N \r\n< ATOM 4740 CA ASN X 6 8.375 -56.090 2.664 1.00 0.00 C C \r\n< ATOM 4741 C ASN X 6 8.236 -54.929 1.689 1.00 0.00 C C \r\n< ATOM 4742 O ASN X 6 7.363 -54.053 1.860 1.00 0.00 C O \r\n< ATOM 4743 CB ASN X 6 7.061 -56.391 3.358 1.00 0.00 C C \r\n< ATOM 4744 CG ASN X 6 5.974 -56.864 2.406 1.00 0.00 C C \r\n< ATOM 4745 OD1 ASN X 6 6.195 -56.972 1.188 1.00 0.00 C O \r\n< ATOM 4746 ND2 ASN X 6 4.813 -57.166 2.941 1.00 0.00 C N \r\n< ATOM 4747 H ASN X 6 9.774 -54.836 3.684 1.00 0.00 C H \r\n< ATOM 4748 HA ASN X 6 8.670 -56.968 2.082 1.00 0.00 C H \r\n< ATOM 4749 1HB ASN X 6 7.216 -57.162 4.115 1.00 0.00 C H \r\n< ATOM 4750 2HB ASN X 6 6.712 -55.500 3.877 1.00 0.00 C H \r\n< ATOM 4751 1HD2 ASN X 6 4.061 -57.491 2.362 1.00 0.00 C H \r\n< ATOM 4752 2HD2 ASN X 6 4.682 -57.073 3.926 1.00 0.00 C H \r\n< ATOM 4753 N LEU X 7 9.015 -54.930 0.618 1.00 0.00 C N \r\n< ATOM 4754 CA LEU X 7 9.089 -53.759 -0.246 1.00 0.00 C C \r\n< ATOM 4755 C LEU X 7 7.764 -53.401 -0.914 1.00 0.00 C C \r\n< ATOM 4756 O LEU X 7 7.462 -52.219 -1.092 1.00 0.00 C O \r\n< ATOM 4757 CB LEU X 7 10.161 -53.968 -1.318 1.00 0.00 C C \r\n< ATOM 4758 CG LEU X 7 11.643 -54.034 -0.824 1.00 0.00 C C \r\n< ATOM 4759 CD1 LEU X 7 12.544 -54.371 -2.012 1.00 0.00 C C \r\n< ATOM 4760 CD2 LEU X 7 12.070 -52.709 -0.162 1.00 0.00 C C \r\n< ATOM 4761 H LEU X 7 9.664 -55.699 0.488 1.00 0.00 C H \r\n< ATOM 4762 HA LEU X 7 9.358 -52.916 0.383 1.00 0.00 C H \r\n< ATOM 4763 1HB LEU X 7 9.943 -54.904 -1.849 1.00 0.00 C H \r\n< ATOM 4764 2HB LEU X 7 10.087 -53.157 -2.042 1.00 0.00 C H \r\n< ATOM 4765 HG LEU X 7 11.747 -54.842 -0.098 1.00 0.00 C H \r\n< ATOM 4766 1HD1 LEU X 7 13.575 -54.445 -1.673 1.00 0.00 C H \r\n< ATOM 4767 2HD1 LEU X 7 12.241 -55.322 -2.456 1.00 0.00 C H \r\n< ATOM 4768 3HD1 LEU X 7 12.470 -53.586 -2.770 1.00 0.00 C H \r\n< ATOM 4769 1HD2 LEU X 7 13.109 -52.791 0.159 1.00 0.00 C H \r\n< ATOM 4770 2HD2 LEU X 7 11.981 -51.899 -0.876 1.00 0.00 C H \r\n< ATOM 4771 3HD2 LEU X 7 11.453 -52.489 0.709 1.00 0.00 C H \r\n< ATOM 4772 N ASP X 8 6.927 -54.387 -1.225 1.00 0.00 C N \r\n< ATOM 4773 CA ASP X 8 5.662 -54.099 -1.905 1.00 0.00 C C \r\n< ATOM 4774 C ASP X 8 4.683 -53.326 -1.022 1.00 0.00 C C \r\n< ATOM 4775 O ASP X 8 3.697 -52.779 -1.525 1.00 0.00 C O \r\n< ATOM 4776 CB ASP X 8 4.992 -55.402 -2.339 1.00 0.00 C C \r\n< ATOM 4777 CG ASP X 8 5.705 -56.117 -3.486 1.00 0.00 C C \r\n< ATOM 4778 OD1 ASP X 8 6.527 -55.523 -4.146 1.00 0.00 C O \r\n< ATOM 4779 OD2 ASP X 8 5.413 -57.270 -3.688 1.00 0.00 C O \r\n< ATOM 4780 H ASP X 8 7.184 -55.351 -1.047 1.00 0.00 C H \r\n< ATOM 4781 HA ASP X 8 5.882 -53.506 -2.789 1.00 0.00 C H \r\n< ATOM 4782 1HB ASP X 8 4.938 -56.077 -1.480 1.00 0.00 C H \r\n< ATOM 4783 2HB ASP X 8 3.967 -55.193 -2.644 1.00 0.00 C H \r\n---\r\n> ATOM 4656 N SER X 1 0.941 -57.344 1.038 1.00 0.00 C N \r\n> ATOM 4657 CA SER X 1 0.943 -58.594 1.791 1.00 0.00 C C \r\n> ATOM 4658 C SER X 1 1.360 -58.389 3.243 1.00 0.00 C C \r\n> ATOM 4659 O SER X 1 1.657 -59.358 3.952 1.00 0.00 C O \r\n> ATOM 4660 CB SER X 1 1.876 -59.607 1.141 1.00 0.00 C C \r\n> ATOM 4661 OG SER X 1 1.417 -59.996 -0.135 1.00 0.00 C O \r\n> ATOM 4662 H SER X 1 1.848 -56.907 0.867 1.00 0.00 C H \r\n> ATOM 4663 HA SER X 1 -0.067 -58.995 1.778 1.00 0.00 C H \r\n> ATOM 4664 1HB SER X 1 2.863 -59.159 1.051 1.00 0.00 C H \r\n> ATOM 4665 2HB SER X 1 1.968 -60.487 1.778 1.00 0.00 C H \r\n> ATOM 4666 HG SER X 1 2.088 -60.575 -0.485 1.00 0.00 C H \r\n> ATOM 4667 N LEU X 2 1.414 -57.125 3.666 1.00 0.00 C N \r\n> ATOM 4668 CA LEU X 2 1.835 -56.690 4.986 1.00 0.00 C C \r\n> ATOM 4669 C LEU X 2 3.306 -56.968 5.295 1.00 0.00 C C \r\n> ATOM 4670 O LEU X 2 3.666 -57.215 6.445 1.00 0.00 C O \r\n> ATOM 4671 CB LEU X 2 0.960 -57.355 6.069 1.00 0.00 C C \r\n> ATOM 4672 CG LEU X 2 -0.586 -57.187 5.923 1.00 0.00 C C \r\n> ATOM 4673 CD1 LEU X 2 -1.256 -57.959 7.040 1.00 0.00 C C \r\n> ATOM 4674 CD2 LEU X 2 -0.982 -55.702 5.973 1.00 0.00 C C \r\n> ATOM 4675 H LEU X 2 1.138 -56.383 3.019 1.00 0.00 C H \r\n> ATOM 4676 HA LEU X 2 1.708 -55.608 5.034 1.00 0.00 C H \r\n> ATOM 4677 1HB LEU X 2 1.178 -58.424 6.112 1.00 0.00 C H \r\n> ATOM 4678 2HB LEU X 2 1.232 -56.920 7.025 1.00 0.00 C H \r\n> ATOM 4679 HG LEU X 2 -0.916 -57.610 4.978 1.00 0.00 C H \r\n> ATOM 4680 1HD1 LEU X 2 -2.336 -57.874 6.944 1.00 0.00 C H \r\n> ATOM 4681 2HD1 LEU X 2 -0.967 -59.010 6.969 1.00 0.00 C H \r\n> ATOM 4682 3HD1 LEU X 2 -0.941 -57.559 8.001 1.00 0.00 C H \r\n> ATOM 4683 1HD2 LEU X 2 -2.064 -55.614 5.874 1.00 0.00 C H \r\n> ATOM 4684 2HD2 LEU X 2 -0.667 -55.267 6.927 1.00 0.00 C H \r\n> ATOM 4685 3HD2 LEU X 2 -0.512 -55.162 5.153 1.00 0.00 C H \r\n> ATOM 4686 N LYS X 3 4.165 -56.921 4.275 1.00 0.00 C N \r\n> ATOM 4687 CA LYS X 3 5.588 -57.109 4.462 1.00 0.00 C C \r\n> ATOM 4688 C LYS X 3 6.265 -55.796 4.117 1.00 0.00 C C \r\n> ATOM 4689 O LYS X 3 5.816 -55.088 3.231 1.00 0.00 C O \r\n> ATOM 4690 CB LYS X 3 6.114 -58.248 3.587 1.00 0.00 C C \r\n> ATOM 4691 CG LYS X 3 5.434 -59.611 3.817 1.00 0.00 C C \r\n> ATOM 4692 CD LYS X 3 5.720 -60.171 5.214 1.00 0.00 C C \r\n> ATOM 4693 CE LYS X 3 5.150 -61.568 5.376 1.00 0.00 C C \r\n> ATOM 4694 NZ LYS X 3 5.407 -62.115 6.737 1.00 0.00 C N \r\n> ATOM 4695 H LYS X 3 3.839 -56.706 3.324 1.00 0.00 C H \r\n> ATOM 4696 HA LYS X 3 5.789 -57.324 5.510 1.00 0.00 C H \r\n> ATOM 4697 1HB LYS X 3 5.970 -57.981 2.545 1.00 0.00 C H \r\n> ATOM 4698 2HB LYS X 3 7.188 -58.370 3.748 1.00 0.00 C H \r\n> ATOM 4699 1HG LYS X 3 4.356 -59.499 3.701 1.00 0.00 C H \r\n> ATOM 4700 2HG LYS X 3 5.789 -60.318 3.071 1.00 0.00 C H \r\n> ATOM 4701 1HD LYS X 3 6.795 -60.199 5.396 1.00 0.00 C H \r\n> ATOM 4702 2HD LYS X 3 5.251 -59.535 5.961 1.00 0.00 C H \r\n> ATOM 4703 1HE LYS X 3 4.078 -61.530 5.205 1.00 0.00 C H \r\n> ATOM 4704 2HE LYS X 3 5.605 -62.229 4.640 1.00 0.00 C H \r\n> ATOM 4705 1HZ LYS X 3 5.008 -63.042 6.807 1.00 0.00 C H \r\n> ATOM 4706 2HZ LYS X 3 6.404 -62.166 6.905 1.00 0.00 C H \r\n> ATOM 4707 3HZ LYS X 3 4.980 -61.512 7.426 1.00 0.00 C H \r\n> ATOM 4708 N ILE X 4 7.415 -55.519 4.706 1.00 0.00 C N \r\n> ATOM 4709 CA ILE X 4 8.068 -54.243 4.413 1.00 0.00 C C \r\n> ATOM 4710 C ILE X 4 8.445 -54.072 2.938 1.00 0.00 C C \r\n> ATOM 4711 O ILE X 4 8.403 -52.961 2.412 1.00 0.00 C O \r\n> ATOM 4712 CB ILE X 4 9.314 -54.061 5.331 1.00 0.00 C C \r\n> ATOM 4713 CG1 ILE X 4 9.852 -52.589 5.289 1.00 0.00 C C \r\n> ATOM 4714 CG2 ILE X 4 10.452 -55.037 4.949 1.00 0.00 C C \r\n> ATOM 4715 CD1 ILE X 4 8.911 -51.519 5.854 1.00 0.00 C C \r\n> ATOM 4716 H ILE X 4 7.784 -56.141 5.404 1.00 0.00 C H \r\n> ATOM 4717 HA ILE X 4 7.354 -53.463 4.656 1.00 0.00 C H \r\n> ATOM 4718 HB ILE X 4 9.022 -54.270 6.360 1.00 0.00 C H \r\n> ATOM 4719 1HG1 ILE X 4 10.776 -52.554 5.868 1.00 0.00 C H \r\n> ATOM 4720 2HG1 ILE X 4 10.090 -52.325 4.257 1.00 0.00 C H \r\n> ATOM 4721 1HG2 ILE X 4 11.286 -54.904 5.634 1.00 0.00 C H \r\n> ATOM 4722 2HG2 ILE X 4 10.101 -56.065 5.015 1.00 0.00 C H \r\n> ATOM 4723 3HG2 ILE X 4 10.802 -54.842 3.937 1.00 0.00 C H \r\n> ATOM 4724 1HD1 ILE X 4 9.403 -50.548 5.788 1.00 0.00 C H \r\n> ATOM 4725 2HD1 ILE X 4 7.986 -51.478 5.290 1.00 0.00 C H \r\n> ATOM 4726 3HD1 ILE X 4 8.692 -51.741 6.897 1.00 0.00 C H \r\n> ATOM 4727 N ASP X 5 8.760 -55.177 2.258 1.00 0.00 C N \r\n> ATOM 4728 CA ASP X 5 9.129 -55.118 0.847 1.00 0.00 C C \r\n> ATOM 4729 C ASP X 5 7.935 -55.369 -0.079 1.00 0.00 C C \r\n> ATOM 4730 O ASP X 5 8.106 -55.487 -1.298 1.00 0.00 C O \r\n> ATOM 4731 CB ASP X 5 10.208 -56.160 0.555 1.00 0.00 C C \r\n> ATOM 4732 CG ASP X 5 11.531 -55.884 1.258 1.00 0.00 C C \r\n> ATOM 4733 OD1 ASP X 5 12.192 -56.836 1.596 1.00 0.00 C O \r\n> ATOM 4734 OD2 ASP X 5 11.879 -54.738 1.451 1.00 0.00 C O \r\n> ATOM 4735 H ASP X 5 8.787 -56.064 2.739 1.00 0.00 C H \r\n> ATOM 4736 HA ASP X 5 9.526 -54.124 0.639 1.00 0.00 C H \r\n> ATOM 4737 1HB ASP X 5 9.844 -57.139 0.862 1.00 0.00 C H \r\n> ATOM 4738 2HB ASP X 5 10.381 -56.196 -0.519 1.00 0.00 C H \r\n> ATOM 4739 N ASN X 6 6.746 -55.528 0.499 1.00 0.00 C N \r\n> ATOM 4740 CA ASN X 6 5.519 -55.805 -0.234 1.00 0.00 C C \r\n> ATOM 4741 C ASN X 6 4.329 -55.443 0.635 1.00 0.00 C C \r\n> ATOM 4742 O ASN X 6 3.690 -56.309 1.248 1.00 0.00 C O \r\n> ATOM 4743 CB ASN X 6 5.451 -57.260 -0.670 1.00 0.00 C C \r\n> ATOM 4744 CG ASN X 6 4.275 -57.545 -1.589 1.00 0.00 C C \r\n> ATOM 4745 OD1 ASN X 6 3.553 -56.625 -1.997 1.00 0.00 C O \r\n> ATOM 4746 ND2 ASN X 6 4.090 -58.797 -1.930 1.00 0.00 C N \r\n> ATOM 4747 H ASN X 6 6.663 -55.363 1.508 1.00 0.00 C H \r\n> ATOM 4748 HA ASN X 6 5.488 -55.169 -1.116 1.00 0.00 C H \r\n> ATOM 4749 1HB ASN X 6 6.371 -57.525 -1.191 1.00 0.00 C H \r\n> ATOM 4750 2HB ASN X 6 5.372 -57.898 0.203 1.00 0.00 C H \r\n> ATOM 4751 1HD2 ASN X 6 3.337 -59.045 -2.538 1.00 0.00 C H \r\n> ATOM 4752 2HD2 ASN X 6 4.709 -59.504 -1.583 1.00 0.00 C H \r\n> ATOM 4753 N LEU X 7 3.961 -54.166 0.648 1.00 0.00 C N \r\n> ATOM 4754 CA LEU X 7 2.992 -53.699 1.626 1.00 0.00 C C \r\n> ATOM 4755 C LEU X 7 1.620 -54.349 1.472 1.00 0.00 C C \r\n> ATOM 4756 O LEU X 7 0.929 -54.584 2.466 1.00 0.00 C O \r\n> ATOM 4757 CB LEU X 7 2.851 -52.175 1.552 1.00 0.00 C C \r\n> ATOM 4758 CG LEU X 7 4.122 -51.332 1.960 1.00 0.00 C C \r\n> ATOM 4759 CD1 LEU X 7 3.809 -49.854 1.725 1.00 0.00 C C \r\n> ATOM 4760 CD2 LEU X 7 4.532 -51.594 3.426 1.00 0.00 C C \r\n> ATOM 4761 H LEU X 7 4.457 -53.509 0.062 1.00 0.00 C H \r\n> ATOM 4762 HA LEU X 7 3.360 -53.974 2.609 1.00 0.00 C H \r\n> ATOM 4763 1HB LEU X 7 2.580 -51.901 0.533 1.00 0.00 C H \r\n> ATOM 4764 2HB LEU X 7 2.038 -51.875 2.208 1.00 0.00 C H \r\n> ATOM 4765 HG LEU X 7 4.956 -51.599 1.314 1.00 0.00 C H \r\n> ATOM 4766 1HD1 LEU X 7 4.686 -49.255 1.969 1.00 0.00 C H \r\n> ATOM 4767 2HD1 LEU X 7 3.548 -49.692 0.676 1.00 0.00 C H \r\n> ATOM 4768 3HD1 LEU X 7 2.974 -49.546 2.355 1.00 0.00 C H \r\n> ATOM 4769 1HD2 LEU X 7 5.409 -50.987 3.662 1.00 0.00 C H \r\n> ATOM 4770 2HD2 LEU X 7 3.710 -51.317 4.091 1.00 0.00 C H \r\n> ATOM 4771 3HD2 LEU X 7 4.792 -52.638 3.583 1.00 0.00 C H \r\n> ATOM 4772 N ASP X 8 1.235 -54.718 0.254 1.00 0.00 C N \r\n> ATOM 4773 CA ASP X 8 -0.071 -55.335 0.020 1.00 0.00 C C \r\n> ATOM 4774 C ASP X 8 -0.198 -56.707 0.694 1.00 0.00 C C \r\n> ATOM 4775 O ASP X 8 -1.314 -57.196 0.897 1.00 0.00 C O \r\n> ATOM 4776 CB ASP X 8 -0.307 -55.529 -1.481 1.00 0.00 C C \r\n> ATOM 4777 CG ASP X 8 -0.537 -54.237 -2.283 1.00 0.00 C C \r\n> ATOM 4778 OD1 ASP X 8 -0.755 -53.194 -1.704 1.00 0.00 C O \r\n> ATOM 4779 OD2 ASP X 8 -0.499 -54.330 -3.485 1.00 0.00 C O \r\n> ATOM 4780 H ASP X 8 1.830 -54.511 -0.541 1.00 0.00 C H \r\n> ATOM 4781 HA ASP X 8 -0.839 -54.669 0.422 1.00 0.00 C H \r\n> ATOM 4782 1HB ASP X 8 0.563 -56.043 -1.912 1.00 0.00 C H \r\n> ATOM 4783 2HB ASP X 8 -1.163 -56.189 -1.624 1.00 0.00 C H \r\n4799c4799\r\n< pose -1785.48 226.903 1361.78 -109.499 113.102 78.4706 755.158 -752.401 -1.59235 -9.80433 -562.178 -70.0041 -158.182 -67.4903 -52.2148 -35.1096 0 114.328 332.117 146.763 273.911 -31.9886 60.722 -6.91931 73.2817 4404.21 0 4297.88\r\n---\r\n> pose -1780.41 226.328 1362.5 -109.659 112.87 78.6704 754.187 -751.809 -1.57972 -9.70616 -562.365 -70.0976 -158.15 -67.3656 -52.2148 -35.1096 0 114.339 332.175 142.828 273.813 -31.9876 60.7245 -6.91931 73.2357 4404.18 0 4298.48\r\n4910,4915c4910,4915\r\n< ARG_111 -7.82161 1.00169 8.43707 -1.59298 0.7369 1.53513 4.5532 -4.09253 -0 -0 -3.88449 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.13089\r\n< ASP_112 -1.9607 0.27768 3.14525 -0.20591 0.00877 0.70159 0.8577 -1.40541 -0.00064 -0.00471 0.32456 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.56737\r\n< GLN_113 -4.05216 0.24994 4.01385 -0.31928 0.0758 0.299 2.02534 -1.8936 -0.00468 -0.01834 -2.43019 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -0.01018\r\n< ALA_114 -3.97289 1.03158 2.5906 -0.02617 0.00346 0 1.82937 -1.92082 -0.00189 -0.0052 -0.06035 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 3.17571\r\n< GLU_115 -3.63662 0.09916 3.34263 -0.30594 0.04699 0.30227 0.73852 -1.47328 -0.00504 -0.04075 -0.38358 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 1.81498\r\n< HIS_116 -4.63183 0.21114 4.84975 -0.42639 0.01012 0.50815 1.503 -2.27021 -0 -0 -0.39963 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.95924\r\n---\r\n> ARG_111 -7.8216 1.00169 8.43707 -1.59298 0.7369 1.53513 4.5532 -4.09253 -0 -0 -3.88449 -0.97063 0 0 -0.22794 -1.46363 0 -0.08056 0.44499 3.33911 0 -0.1875 0 -1.281 -0.01173 1.69741 0 0.1309\r\n> ASP_112 -1.961 0.27768 3.14525 -0.20591 0.00877 0.70159 0.8577 -1.40541 -0.00064 -0.00471 0.32456 -1.311 0 0 0 0 0 0.21321 3.56933 0 3.53939 -0.19724 0 -2.2837 -0.23571 1.53491 0 6.56708\r\n> GLN_113 -4.04851 0.24994 3.99227 -0.31928 0.0758 0.299 2.02534 -1.88538 -0.00468 -0.01834 -2.44745 -0.55953 0 0 0 -0.51866 0 0.10553 0.05659 0 2.9839 -0.21522 0 -1.0644 -0.44601 1.70193 0 -0.03716\r\n> ALA_114 -3.96534 1.03158 2.59047 -0.02617 0.00346 0 1.82937 -1.92072 -0.00189 -0.0052 -0.04772 -0.39237 0 0 -0.00616 0 0 0.15691 0 0 0 0.34445 0 2.3386 -0.12553 1.39213 0 3.19586\r\n> GLU_115 -2.49529 0.06086 2.80505 -0.30594 0.04699 0.30227 0.55544 -1.2415 -0 -0 -0.23696 -0.38244 0 0 -0.22177 0 0 -0.03408 0.81011 0 3.9663 -0.11778 0 -2.5358 0.30909 1.337 0 2.62152\r\n> HIS_116 -4.63154 0.21114 4.84975 -0.42639 0.01012 0.50815 1.503 -2.27021 -0 -0 -0.39963 -0.12198 0 0 0 0 0 -0.02018 0.08932 0 2.46408 0.03695 0 0.13443 0.04453 0.978 0 2.95953\r\n4988c4988\r\n< GLN_189 -4.06201 0.74828 3.78477 -0.25981 0.04084 0.16319 1.68083 -1.94953 -0 -0 -0.63802 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 2.90152\r\n---\r\n> GLN_189 -3.77199 0.74594 3.65303 -0.25981 0.04084 0.16319 1.51359 -1.85961 -0 -0 -0.67461 -0.41553 0 0 0 0 0 -0.01477 0.94705 0 2.77684 -0.07595 0 -1.0644 0.39315 0.84659 0 2.94355\r\n4991c4991\r\n< ALA_192 -5.95525 1.07952 3.63917 -0.02046 0 0 2.71401 -2.76879 -0 -0 -2.48174 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.51679\r\n---\r\n> ALA_192 -5.9546 1.07952 3.63917 -0.02046 0 0 2.71401 -2.76879 -0 -0 -2.48208 -0.33576 0 0 0 0 0 -0.03084 0 0 0 -0.129 0 2.3386 0.34415 1.0896 0 -0.51649\r\n5017,5022c5017,5022\r\n< THR_218 -3.60867 0.11136 3.62576 -0.11763 0.0554 0.05234 1.95157 -1.89692 -0.00694 -0.09342 -0.82491 -1.23486 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.28232 -1.425 0.33438 1.02419 0 1.47898\r\n< THR_219 -5.82986 1.275 3.41213 -0.18432 0.03755 0.06917 1.90033 -2.41084 -0.00728 -0.09885 -0.67478 -0.34738 0 0 0 0 0 0.38179 0.68428 0.07583 0 -0.02374 2.31222 -1.425 0.27221 0.98212 0 0.40056\r\n< VAL_220 -8.53471 0.67221 3.81245 -0.30709 0.2565 0.06943 3.07702 -3.0805 -0 -0 -1.45686 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.41992 0 -2.18791\r\n< LYS_221 -7.2791 0.32071 8.73759 -0.35782 0.04108 0.18203 4.36477 -3.9053 -0 -0 -4.97352 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.61384\r\n< ALA_222 -4.75883 0.34078 4.10452 -0.02228 0 0 2.92796 -2.5179 -0 -0 -2.12836 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 0.92724\r\n< ALA_223 -4.82646 0.62705 3.82234 -0.02229 0 0 2.84223 -2.51724 -0 -0 -2.42533 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 0.02762\r\n---\r\n> THR_218 -3.26546 0.11027 3.51845 -0.11763 0.0554 0.05234 1.88345 -1.79917 -0.00694 -0.09342 -0.66743 -1.23486 0 0 0 0 0 0.64697 0.18134 0.31826 0 0.10343 2.28232 -1.425 0.33438 1.02419 0 1.90089\r\n> THR_219 -4.92154 1.0908 3.51966 -0.18432 0.03755 0.06917 1.76853 -2.23481 -0.00694 -0.09342 -0.73096 -0.34738 0 0 0 0 0 0.38179 0.68428 0.07583 0 -0.02374 2.31222 -1.425 0.27221 0.98212 0 1.22604\r\n> VAL_220 -8.53186 0.67221 3.81245 -0.30709 0.2565 0.06943 3.07702 -3.0805 -0 -0 -1.45486 -0.11803 0 0 -0.76358 0 0 -0.05312 0.42644 0.08676 0 -0.24188 0 2.085 0.46212 1.41992 0 -2.18306\r\n> LYS_221 -7.27904 0.32071 8.73759 -0.35782 0.04108 0.18203 4.36477 -3.9053 -0 -0 -4.97352 0.31474 0 0 0 -0.65395 0 0.08493 0.33309 2.54021 0 -0.05784 0 -1.6738 -0.07504 1.44339 0 -0.61377\r\n> ALA_222 -4.28028 0.27645 4.48812 -0.02228 0 0 2.92796 -2.51544 -0 -0 -2.18976 -0.33468 0 0 0 0 0 0.29532 0 0 0 -0.11629 0 2.3386 -0.21426 1.01266 0 1.66613\r\n> ALA_223 -4.82385 0.62705 3.82234 -0.02229 0 0 2.84223 -2.51724 -0 -0 -2.43675 -0.37668 0 0 0 0 0 -0.03814 0 0 0 -0.17307 0 2.3386 -0.15077 0.92738 0 0.01882\r\n5099,5106c5099,5106\r\n< SER_300 -3.37642 0.46151 3.63183 -0.03058 0.03056 0.02967 1.36261 -1.70348 -0.03771 -0.1418 -0.82482 0.15306 0 0 0 0 0 -0.00803 0.01635 0.58659 0 0.03953 0.60644 -1.1772 -0.02671 0.3092 0 -0.0994\r\n< LEU_301 -4.1889 0.52736 1.92051 -0.70469 0.61044 0.20467 1.24396 -1.55609 -0 -0 -1.00074 0.13281 0 0 0 0 0 -0.07992 0.06232 3.50154 0 0.60679 0 0.72952 0.56563 0.42948 0 3.00469\r\n< LYS_302 -4.40226 0.33147 5.01893 -0.2903 0.04082 0.13914 1.93175 -2.27997 -0.03771 -0.1418 -1.20065 -0.20899 0 0 0 0 0 0.18454 0.00744 2.02762 0 0.00758 0 -1.6738 0.42649 0.57112 0 0.45144\r\n< ILE_303 -2.88714 0.24749 2.20999 -0.56154 0.25469 0.15747 0.47902 -1.09352 -0.00504 -0.04075 0.27215 0.21677 0 0 0 0 0 -0.07978 0.03592 1.35979 0 0.16551 0 1.0317 -0.01831 0.49117 0 2.23561\r\n< ASP_304 -1.91917 0.29598 1.90155 -0.12308 0.0272 0.38362 0.13117 -0.94727 -0 -0 -0.05186 -0.24214 0 0 0 0 0 -0.05257 0.0114 0 2.38832 -0.31426 0 -2.2837 -0.26513 0.38369 0 -0.67624\r\n< ASN_305 -4.6136 0.20907 5.75559 -0.33459 0.08031 0.64172 2.91817 -2.68701 -0 -0 -3.201 -0.78094 0 0 0 0 0 0.21229 0.00436 0 1.74734 -0.91089 0 -0.87355 0.37186 0.45666 0 -1.00423\r\n< LEU_306 -3.2383 0.21762 3.64892 -0.49905 0.27691 0.12476 1.86533 -1.8755 -0.00034 -0.00543 -0.89786 0.2712 0 0 0 0 0 -0.07421 0.0241 0.27469 0 -0.30019 0 0.72952 0.72446 0.53536 0 1.80199\r\n< ASP_307 -1.85677 0.13332 2.39382 -0.11952 0.01473 0.37159 0.68748 -1.13843 -0 -0 -0.39305 -0.3666 0 0 0 0 0 0.33838 0.00074 0 1.88733 -0.07368 0 -2.2837 -0.06006 0.42206 0 -0.04237\r\n---\r\n> SER_300 -3.30423 0.39086 3.78515 -0.03011 0.02403 0.02903 1.38071 -1.71897 -0.03677 -0.13887 -0.97485 0.12324 0 0 0 0 0 -0.02442 0.0386 0.58504 0 0.01137 0.60899 -1.1772 -0.05404 0.32781 0 -0.15464\r\n> LEU_301 -2.62567 0.22645 2.84934 -0.52151 0.20165 0.16507 1.11403 -1.38025 -0 -0 -1.30986 -0.06746 0 0 0 0 0 -0.06183 0.06999 0.2852 0 0.63518 0 0.72952 0.58943 0.30023 0 1.1995\r\n> LYS_302 -4.65275 0.33255 5.32445 -0.49398 0.14169 0.28997 2.03203 -2.44368 -0.03677 -0.13887 -1.37106 -0.09042 0 0 0 0 0 0.13166 0.01725 1.79504 0 0.00777 0 -1.6738 0.50493 0.52713 0 0.20312\r\n> ILE_303 -2.16993 0.22677 1.76991 -0.70796 0.38845 0.256 0.39998 -1.01945 -0 -0 0.35556 0.31553 0 0 0 0 0 -0.08996 0.00373 0.86513 0 0.13502 0 1.0317 -0.07139 0.60857 0 2.29765\r\n> ASP_304 -1.94452 0.27271 1.94576 -0.1235 0.02493 0.38435 0.12169 -0.96951 -0 -0 -0.08396 -0.25064 0 0 0 0 0 -0.06407 0.00515 0 2.33116 -0.31693 0 -2.2837 -0.3409 0.42242 0 -0.86957\r\n> ASN_305 -4.70976 0.28393 5.85804 -0.33751 0.07377 0.65275 2.84253 -2.74555 -0 -1e-05 -3.13741 -0.77702 0 0 0 0 0 0.27692 0.00071 0 1.75794 -0.89707 0 -0.87355 0.35765 0.44524 0 -0.92841\r\n> LEU_306 -3.37088 0.2492 3.5747 -0.49417 0.24085 0.12249 1.71954 -1.89923 -0 -0 -0.84262 0.25299 0 0 0 0 0 -0.06084 0.08188 0.28421 0 -0.29842 0 0.72952 0.7261 0.51112 0 1.52646\r\n> ASP_307 -1.80842 0.15637 2.39866 -0.11466 0.00825 0.35276 0.58772 -1.11889 -0 -1e-05 -0.25615 -0.42458 0 0 0 0 0 0.34485 0.00388 0 1.83569 -0.05552 0 -2.2837 -0.0396 0.43444 0 0.02108\r\n5110,5111c5110,5111\r\n< complexscore 4297.88\r\n< dH -6.28789\r\n---\r\n> complexscore 4298.48\r\n> dH -0.653037\r\n5113c5113\r\n< ligscore 4.73039\r\n---\r\n> ligscore -0.299563\r\n5116c5116\r\n< score 4297.88\r\n---\r\n> score 4298.48\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/log /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/log\r\n156,177c156,183\r\n< ligand_align: Total 19 ligand phores defined:\r\n< ligand_align: Ligand phore 1: L.OG/L.1H/L.HG\r\n< ligand_align: Ligand phore 2: L.1H/L.2H/L.3H\r\n< ligand_align: Ligand phore 3: L.1H/L.O/L.OXT\r\n< ligand_align: Ligand phore 4: L.2H/L.H/L.O\r\n< ligand_align: Ligand phore 5: L.3H/L.H/L.OXT\r\n< ligand_align: Ligand phore 6: L.O/L.H/L.O\r\n< ligand_align: Ligand phore 7: L.1HZ/L.2HZ/L.3HZ\r\n< ligand_align: Ligand phore 8: L.H/L.H\r\n< ligand_align: Ligand phore 9: L.OD1/L.OD2\r\n< ligand_align: Ligand phore 10: L.OD2/L.H\r\n< ligand_align: Ligand phore 11: L.OD1/L.1HD2\r\n< ligand_align: Ligand phore 12: L.1HD2/L.2HD2\r\n< ligand_align: Ligand phore 13: L.H/L.H\r\n< ligand_align: Ligand phore 14: L.OD1/L.OD2\r\n< ligand_align: Ligand phore 15: L.O\r\n< ligand_align: Ligand phore 16: L.O\r\n< ligand_align: Ligand phore 17: L.O\r\n< ligand_align: Ligand phore 18: L.O\r\n< ligand_align: Ligand phore 19: L.H\r\n< ligand_align: Found 83 ligand-receptor phore matches.\r\n< ligand_align: Large num. of n_phore_matches (83); Nautogen set by 2\r\n---\r\n> ligand_align: Total 25 ligand phores defined:\r\n> ligand_align: Ligand phore 1: L.O/L.3H/L.H\r\n> ligand_align: Ligand phore 2: L.O/L.H/L.OXT\r\n> ligand_align: Ligand phore 3: L.OG/L.1H/L.2H\r\n> ligand_align: Ligand phore 4: L.OG/L.3H/L.HG\r\n> ligand_align: Ligand phore 5: L.OG/L.1HD2/L.2HD2\r\n> ligand_align: Ligand phore 6: L.1H/L.3H/L.O\r\n> ligand_align: Ligand phore 7: L.1H/L.HG/L.1HD2\r\n> ligand_align: Ligand phore 8: L.1H/L.H/L.O\r\n> ligand_align: Ligand phore 9: L.1H/L.OD1/L.OXT\r\n> ligand_align: Ligand phore 10: L.2H/L.3H/L.O\r\n> ligand_align: Ligand phore 11: L.2H/L.HG/L.O\r\n> ligand_align: Ligand phore 12: L.2H/L.H/L.O\r\n> ligand_align: Ligand phore 13: L.2H/L.OXT/L.H\r\n> ligand_align: Ligand phore 14: L.3H/L.OD1/L.H\r\n> ligand_align: Ligand phore 15: L.3H/L.O/L.OXT\r\n> ligand_align: Ligand phore 16: L.O/L.O/L.H\r\n> ligand_align: Ligand phore 17: L.O/L.O/L.H\r\n> ligand_align: Ligand phore 18: L.O/L.H/L.H\r\n> ligand_align: Ligand phore 19: L.O/L.O/L.H\r\n> ligand_align: Ligand phore 20: L.H/L.O/L.H\r\n> ligand_align: Ligand phore 21: L.1HZ/L.2HZ/L.3HZ\r\n> ligand_align: Ligand phore 22: L.O/L.OD2/L.H\r\n> ligand_align: Ligand phore 23: L.OD1/L.OD2/L.H\r\n> ligand_align: Ligand phore 24: L.O/L.O/L.OXT\r\n> ligand_align: Ligand phore 25: L.OD1/L.OD2\r\n> ligand_align: Found 101 ligand-receptor phore matches.\r\n> ligand_align: Large num. of n_phore_matches (101); Nautogen set by 2\r\n179,186c185,186\r\n< ligand_align: Istruct 1, apply pharmacophore match 1 (2/3/7<->2/9): L.O/L.OG/L.HG <-> 118.NZ/190.OE1\r\n< ligand_align: 3-2 25-3 20-6 6-9 5-4 14-10 4-5 39-8 17-13 30-15 15-11 34-14 12-7 2-1 41-16 16-12\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 30 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n---\r\n> ligand_align: Istruct 1, apply pharmacophore match 1 (2/3/6<->2/9): L.O/L.OG/L.3H <-> 118.NZ/190.OE1\r\n> ligand_align: 34-7 15-6 3-2 7-10 6-9 40-8 5-4 4-3 10-5 31-13 32-15 39-14 2-1 35-11 41-12 16-16\r\n189,193c189,190\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< ligand_align: Istruct 2, apply pharmacophore match 2 (4/5/6<->5/9/4): L.1H/L.2H/L.3H <-> 181.OE2/190.OE1/181.OE1\r\n< ligand_align: 6-9 4-5 9-2 30-3 5-4 25-6 31-15 39-7 10-10 27-8 32-13 2-1 7-11 28-14 35-12 20-16\r\n---\r\n> ligand_align: Istruct 2, apply pharmacophore match 2 (2/14/38<->2/9): L.O/L.H/L.OXT <-> 118.NZ/190.OE1\r\n> ligand_align: 28-2 32-10 10-5 19-8 35-6 25-15 14-9 5-4 20-13 22-7 31-3 24-14 2-1 16-11 7-16 30-12\r\n198d194\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 10 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n200c196\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: Ref scorecut = 1545.16\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: Ref scorecut = 83737.5\r\n207,210c203,206\r\n< I/score: 1 1545.164 0.000 0.000 \r\n< I/score: 2 81.980 20.109 3944.270 \r\n< I/score: 3 84.600 27.825 3506.339 \r\n< I/score: 4 97.734 28.756 3844.440 \r\n---\r\n> I/score: 1 83737.510 0.000 0.000 \r\n> I/score: 2 81.980 24.827 4360.184 \r\n> I/score: 3 84.600 33.682 4082.192 \r\n> I/score: 4 97.734 29.972 4283.143 \r\n225c221\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 4221.44 -> 48.2254 (wrep=1)\r\n---\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 86619.3 -> 56.4391 (wrep=1)\r\n231,234c227,230\r\n< I/score: 1 48.225 0.000 0.000 \r\n< I/score: 2 38.630 21.085 2541.299 \r\n< I/score: 3 37.632 35.328 1927.068 \r\n< I/score: 4 36.438 28.560 2102.600 \r\n---\r\n> I/score: 1 56.439 0.000 0.000 \r\n> I/score: 2 38.630 20.235 2305.494 \r\n> I/score: 3 37.632 37.041 1393.157 \r\n> I/score: 4 36.438 26.508 1600.771 \r\n237c233\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 420082 -> 35.2415 (wrep=1)\r\n---\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 604617 -> 53.3306 (wrep=1)\r\n239,240c235,236\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 135.838 -> 46.9848 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 291.442 -> 46.603 (wrep=1)\r\n---\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 78.8777 -> 49.5557 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 270.096 -> 40.6906 (wrep=1)\r\n243,246c239,242\r\n< I/score: 1 35.241 0.000 0.000 mut.1 [ rt ]\r\n< I/score: 2 44.560 29.090 3073.418 cross.2.3 [ rt:2 c:221111222122121121 ]\r\n< I/score: 3 46.985 15.113 584.023 cross.3.1 [ rt:1 c:221222221121122211 ]\r\n< I/score: 4 46.603 24.950 1254.616 cross.4.1 [ rt:2 c:111121212211112211 ]\r\n---\r\n> I/score: 1 53.331 0.000 0.000 mut.1 [ rt ]\r\n> I/score: 2 44.560 27.196 2029.787 cross.2.3 [ rt:2 c:221111222122121121 ]\r\n> I/score: 3 49.556 21.002 326.670 cross.3.1 [ rt:1 c:221222221121122211 ]\r\n> I/score: 4 40.691 20.211 1115.050 cross.4.1 [ rt:2 c:111121212211112211 ]\r\n250,253c246,249\r\n< I/score: 1 35.241 0.000 0.000 mut.1 [ rt ]\r\n< I/score: 2 36.438 10.693 2087.425 parent.4\r\n< I/score: 3 37.632 16.442 1968.537 parent.3\r\n< I/score: 4 38.630 21.525 2571.756 parent.2\r\n---\r\n> I/score: 1 36.438 0.000 0.000 parent.4\r\n> I/score: 2 37.632 17.769 2324.342 parent.3\r\n> I/score: 3 38.630 23.691 2076.234 parent.2\r\n> I/score: 4 40.691 25.947 505.355 cross.4.1 [ rt:2 c:111121212211112211 ]\r\n256,260c252,255\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 46.2227 -> 46.2207 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 43.0871 -> 43.0539 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 121.74 -> 33.2851 (wrep=1)\r\n< core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 50 EXCEEDED, BUT FUNC NOT CONVERGED!\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 170.79 -> 27.4099 (wrep=1)\r\n---\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 36.2884 -> 24.4665 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 96.6793 -> 47.9004 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 365.085 -> 44.9798 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 61.1165 -> 35.5743 (wrep=1)\r\n263,266c258,261\r\n< I/score: 1 46.221 0.000 0.000 cross.1.2 [ rt:2 c:222212122212211211 ]\r\n< I/score: 2 43.054 23.545 1897.045 cross.2.4 [ rt:2 c:122221122112121112 ]\r\n< I/score: 3 33.285 10.468 1372.624 cross.3.1 [ rt:2 c:221222212122111121 ]\r\n< I/score: 4 27.410 23.754 2634.536 cross.4.3 [ rt:1 c:222121221121222122 ]\r\n---\r\n> I/score: 1 24.466 0.000 0.000 cross.1.2 [ rt:2 c:222212122212211211 ]\r\n> I/score: 2 47.900 36.387 1647.464 cross.2.4 [ rt:2 c:122221122112121112 ]\r\n> I/score: 3 44.980 17.522 2004.565 cross.3.1 [ rt:2 c:221222212122111121 ]\r\n> I/score: 4 35.574 36.084 2078.091 cross.4.3 [ rt:1 c:222121221121222122 ]\r\n270,273c265,268\r\n< I/score: 1 27.410 0.000 0.000 cross.4.3 [ rt:1 c:222121221121222122 ]\r\n< I/score: 2 33.285 19.680 2494.984 cross.3.1 [ rt:2 c:221222212122111121 ]\r\n< I/score: 3 35.241 21.608 2567.151 parent.1\r\n< I/score: 4 36.438 24.018 1981.597 parent.2\r\n---\r\n> I/score: 1 24.466 0.000 0.000 cross.1.2 [ rt:2 c:222212122212211211 ]\r\n> I/score: 2 35.574 36.084 2078.091 cross.4.3 [ rt:1 c:222121221121222122 ]\r\n> I/score: 3 36.438 17.441 1547.032 parent.1\r\n> I/score: 4 37.632 1.303 1777.624 parent.2\r\n276,279c271,274\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 80.3739 -> 30.5573 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 49.891 -> 45.1806 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 62.7655 -> 31.9151 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 70.9977 -> 47.3914 (wrep=1)\r\n---\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 33.6491 -> 33.64 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 39.165 -> 39.1644 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 33.2445 -> 33.2416 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 854.874 -> 38.6288 (wrep=1)\r\n282,285c277,280\r\n< I/score: 1 30.557 0.000 0.000 mut.1 [ c6 c9 c14 ]\r\n< I/score: 2 45.181 21.609 2692.827 cross.2.3 [ rt:2 c:111211122122122212 ]\r\n< I/score: 3 31.915 23.005 2644.364 mut.3 [ c3 ]\r\n< I/score: 4 47.391 21.660 2693.521 cross.4.3 [ rt:2 c:211211211221112211 ]\r\n---\r\n> I/score: 1 33.640 0.000 0.000 mut.1 [ c6 c9 c14 ]\r\n> I/score: 2 39.164 17.466 2081.469 cross.2.3 [ rt:2 c:111211122122122212 ]\r\n> I/score: 3 33.242 17.461 1495.389 mut.3 [ c3 ]\r\n> I/score: 4 38.629 19.415 1349.684 cross.4.3 [ rt:2 c:211211211221112211 ]\r\n289,292c284,287\r\n< I/score: 1 27.410 0.000 0.000 parent.1\r\n< I/score: 2 31.915 23.027 2576.823 mut.3 [ c3 ]\r\n< I/score: 3 33.285 19.680 2494.984 parent.2\r\n< I/score: 4 36.438 24.018 1981.597 parent.4\r\n---\r\n> I/score: 1 24.466 0.000 0.000 parent.1\r\n> I/score: 2 33.242 17.455 1614.269 mut.3 [ c3 ]\r\n> I/score: 3 35.574 36.084 2078.091 parent.2\r\n> I/score: 4 37.632 1.303 1777.624 parent.4\r\n295,298c290,293\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 67.2236 -> 40.1543 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 60.4207 -> 35.2442 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 38.5138 -> 28.6589 (wrep=1)\r\n< protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 38.4475 -> 38.4451 (wrep=1)\r\n---\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 30.0752 -> 30.0744 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 88.4551 -> 40.1519 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 41.2298 -> 41.2291 (wrep=1)\r\n> protocols.ligand_docking.GALigandDock.GAOptimizer: Score before/after min: 43.3424 -> 15.8495 (wrep=1)\r\n301,304c296,299\r\n< I/score: 1 40.154 0.000 0.000 mut.1 [ rt ]\r\n< I/score: 2 35.244 16.680 1519.358 cross.2.1 [ rt:1 c:112111211211112222 ]\r\n< I/score: 3 28.659 15.693 2515.679 cross.3.2 [ rt:1 c:111222122221211111 ]\r\n< I/score: 4 38.445 16.340 2314.292 cross.4.2 [ rt:1 c:212111222222111221 ]\r\n---\r\n> I/score: 1 30.074 0.000 0.000 mut.1 [ rt ]\r\n> I/score: 2 40.152 20.410 1328.958 cross.2.1 [ rt:1 c:112111211211112222 ]\r\n> I/score: 3 41.229 33.935 2133.117 cross.3.2 [ rt:1 c:111222122221211111 ]\r\n> I/score: 4 15.849 14.599 1493.601 cross.4.2 [ rt:1 c:212111222222111221 ]\r\n308,311c303,306\r\n< I/score: 1 27.410 0.000 0.000 parent.1\r\n< I/score: 2 28.659 19.580 2527.882 cross.3.2 [ rt:1 c:111222122221211111 ]\r\n< I/score: 3 31.915 23.027 2576.823 parent.2\r\n< I/score: 4 33.285 19.680 2494.984 parent.3\r\n---\r\n> I/score: 1 15.849 0.000 0.000 cross.4.2 [ rt:1 c:212111222222111221 ]\r\n> I/score: 2 24.466 4.022 1493.601 parent.1\r\n> I/score: 3 30.074 14.599 1493.601 mut.1 [ rt ]\r\n> I/score: 4 33.242 18.152 1192.179 parent.2\r\n350,351c345,346\r\n< protocols.relax.FastRelax: CMD: switch:torsion 4553.21 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 4553.21 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 4537.26 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 4537.26 0 0 0.55\r\n353c348\r\n< core.pack.pack_rotamers: built 120 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 122 rotamers at 8 positions.\r\n355c350\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4292.22 0.000528592 0.000528592 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4288.73 0.000220487 0.000220487 0.011\r\n357c352\r\n< core.pack.pack_rotamers: built 85 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 105 rotamers at 8 positions.\r\n359,362c354,357\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4531.82 0.0796039 0.0796039 0.55\r\n< protocols.relax.FastRelax: MRP: 0 4531.82 4531.82 0.0796039 0.0796039 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 4531.82 0.0796039 0.0796039 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 4531.82 0.0796039 0.0796039 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4525.6 0.125672 0.125672 0.55\r\n> protocols.relax.FastRelax: MRP: 0 4525.6 4525.6 0.125672 0.125672 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 4525.6 0.125672 0.125672 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 4525.6 0.125672 0.125672 0.55\r\n364c359\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4531.82\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4525.6\r\n376,377c371,372\r\n< protocols.relax.FastRelax: CMD: switch:torsion 389135 0.0796039 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 389135 0.0796039 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 421410 0.125672 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 421410 0.125672 0 0.55\r\n379c374\r\n< core.pack.pack_rotamers: built 120 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 122 rotamers at 8 positions.\r\n381c376\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 388602 0.0798102 0.000607508 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 420881 0.125798 0.000275013 0.011\r\n383c378\r\n< core.pack.pack_rotamers: built 85 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 105 rotamers at 8 positions.\r\n385,388c380,383\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 389129 0.0798046 0.000527885 0.55\r\n< protocols.relax.FastRelax: MRP: 0 389129 389129 0.0798046 0.000527885 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 389129 0.0798046 0.000527885 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 389129 0.0798046 0.000527885 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 421405 0.12579 0.000204693 0.55\r\n> protocols.relax.FastRelax: MRP: 0 421405 421405 0.12579 0.000204693 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 421405 0.12579 0.000204693 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 421405 0.12579 0.000204693 0.55\r\n390c385\r\n< core.pack.pack_rotamers: built 120 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 122 rotamers at 8 positions.\r\n392c387\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 388602 0.0800175 0.00112763 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 420881 0.125915 0.000472037 0.011\r\n394c389\r\n< core.pack.pack_rotamers: built 85 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 105 rotamers at 8 positions.\r\n396,399c391,394\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 389129 0.0800121 0.00103231 0.55\r\n< protocols.relax.FastRelax: MRP: 1 389129 389129 0.0798046 0.000527885 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 389129 0.0800121 0.00103231 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 389129 0.0800121 0.00103231 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 421405 0.125942 0.000447162 0.55\r\n> protocols.relax.FastRelax: MRP: 1 421405 421405 0.125942 0.000447162 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 421405 0.125942 0.000447162 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 421405 0.125942 0.000447162 0.55\r\n401c396\r\n< core.pack.pack_rotamers: built 120 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 122 rotamers at 8 positions.\r\n403c398\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 388602 0.0802267 0.00162665 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 420881 0.126066 0.000710107 0.011\r\n405c400\r\n< core.pack.pack_rotamers: built 85 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 105 rotamers at 8 positions.\r\n407,410c402,405\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 389129 0.0802176 0.00151853 0.55\r\n< protocols.relax.FastRelax: MRP: 2 389129 389129 0.0798046 0.000527885 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 389129 0.0802176 0.00151853 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 389129 0.0802176 0.00151853 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 421405 0.126092 0.000687818 0.55\r\n> protocols.relax.FastRelax: MRP: 2 421405 421405 0.125942 0.000447162 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 421405 0.126092 0.000687818 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 421405 0.126092 0.000687818 0.55\r\n412c407\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 389129\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 421405\r\n439,440c434,435\r\n< protocols.relax.FastRelax: CMD: switch:torsion 4543.59 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 4543.59 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 4539.47 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 4539.47 0 0 0.55\r\n442c437\r\n< core.pack.pack_rotamers: built 118 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n444c439\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4284.41 0.000150029 0.000150029 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4294.84 0.000162201 0.000162201 0.011\r\n446c441\r\n< core.pack.pack_rotamers: built 89 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 120 rotamers at 8 positions.\r\n448,451c443,446\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4529.71 0.0531787 0.0531787 0.55\r\n< protocols.relax.FastRelax: MRP: 0 4529.71 4529.71 0.0531787 0.0531787 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 4529.71 0.0531787 0.0531787 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 4529.71 0.0531787 0.0531787 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4532.17 0.000160181 0.000160181 0.55\r\n> protocols.relax.FastRelax: MRP: 0 4532.17 4532.17 0.000160181 0.000160181 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 4532.17 0.000160181 0.000160181 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 4532.17 0.000160181 0.000160181 0.55\r\n453c448\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4529.71\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4532.17\r\n465,466c460,461\r\n< protocols.relax.FastRelax: CMD: switch:torsion 343850 0.0531787 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 343850 0.0531787 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 480025 0.000160181 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 480025 0.000160181 0 0.55\r\n468c463\r\n< core.pack.pack_rotamers: built 121 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 127 rotamers at 8 positions.\r\n470c465\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 343317 0.0530099 0.000284255 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 479498 0.000128459 0.000175927 0.011\r\n472c467\r\n< core.pack.pack_rotamers: built 87 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 119 rotamers at 8 positions.\r\n474,477c469,472\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 343849 0.0530265 0.000558322 0.55\r\n< protocols.relax.FastRelax: MRP: 0 343849 343849 0.0530265 0.000558322 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 343849 0.0530265 0.000558322 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 343849 0.0530265 0.000558322 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 480020 0.000279916 0.000120201 0.55\r\n> protocols.relax.FastRelax: MRP: 0 480020 480020 0.000279916 0.000120201 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 480020 0.000279916 0.000120201 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 480020 0.000279916 0.000120201 0.55\r\n479c474\r\n< core.pack.pack_rotamers: built 120 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 127 rotamers at 8 positions.\r\n481c476\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 343317 0.05286 0.00082324 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 479498 0.000201843 0.000130249 0.011\r\n483c478\r\n< core.pack.pack_rotamers: built 87 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 119 rotamers at 8 positions.\r\n485,488c480,483\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 343849 0.0528819 0.00110128 0.55\r\n< protocols.relax.FastRelax: MRP: 1 343849 343849 0.0530265 0.000558322 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 343849 0.0528819 0.00110128 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 343849 0.0528819 0.00110128 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 480019 0.000398094 0.0002386 0.55\r\n> protocols.relax.FastRelax: MRP: 1 480019 480019 0.000398094 0.0002386 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 480019 0.000398094 0.0002386 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 480019 0.000398094 0.0002386 0.55\r\n490c485\r\n< core.pack.pack_rotamers: built 120 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 127 rotamers at 8 positions.\r\n492c487\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 343317 0.052718 0.00135803 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 479498 0.000305218 0.000178205 0.011\r\n494c489\r\n< core.pack.pack_rotamers: built 87 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 119 rotamers at 8 positions.\r\n496,499c491,494\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 343849 0.0527436 0.00162907 0.55\r\n< protocols.relax.FastRelax: MRP: 2 343849 343849 0.0530265 0.000558322 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 343849 0.0527436 0.00162907 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 343849 0.0527436 0.00162907 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 480019 0.000514593 0.000355243 0.55\r\n> protocols.relax.FastRelax: MRP: 2 480019 480019 0.000514593 0.000355243 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 480019 0.000514593 0.000355243 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 480019 0.000514593 0.000355243 0.55\r\n501c496\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 343849\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 480019\r\n525,526c520,521\r\n< protocols.relax.FastRelax: CMD: switch:torsion 4557.79 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 4557.79 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 4542.42 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 4542.42 0 0 0.55\r\n528c523\r\n< core.pack.pack_rotamers: built 125 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n530c525\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4300.07 0.00016129 0.00016129 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4298.49 2.0844e-05 2.0844e-05 0.011\r\n532c527\r\n< core.pack.pack_rotamers: built 112 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 123 rotamers at 8 positions.\r\n534,537c529,532\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4537.26 0.146124 0.146124 0.55\r\n< protocols.relax.FastRelax: MRP: 0 4537.26 4537.26 0.146124 0.146124 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 4537.26 0.146124 0.146124 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 4537.26 0.146124 0.146124 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4533.87 4.16789e-05 4.16789e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 4533.87 4533.87 4.16789e-05 4.16789e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 4533.87 4.16789e-05 4.16789e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 4533.87 4.16789e-05 4.16789e-05 0.55\r\n539c534\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4537.26\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4533.87\r\n551,552c546,547\r\n< protocols.relax.FastRelax: CMD: switch:torsion 387239 0.146124 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 387239 0.146124 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 437787 4.16789e-05 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 437787 4.16789e-05 0 0.55\r\n554c549\r\n< core.pack.pack_rotamers: built 125 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n556c551\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 386708 0.145993 0.000253311 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 437261 3.36102e-05 2.11823e-05 0.011\r\n558c553\r\n< core.pack.pack_rotamers: built 114 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 123 rotamers at 8 positions.\r\n560,563c555,558\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 387235 0.145979 0.000272605 0.55\r\n< protocols.relax.FastRelax: MRP: 0 387235 387235 0.145979 0.000272605 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 387235 0.145979 0.000272605 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 387235 0.145979 0.000272605 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 437781 3.76781e-05 4.23692e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 437781 437781 3.76781e-05 4.23692e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 437781 3.76781e-05 4.23692e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 437781 3.76781e-05 4.23692e-05 0.55\r\n565c560\r\n< core.pack.pack_rotamers: built 125 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n567c562\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 386708 0.145848 0.000517148 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 437261 5.10636e-05 6.3556e-05 0.011\r\n569c564\r\n< core.pack.pack_rotamers: built 114 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 123 rotamers at 8 positions.\r\n571,574c566,569\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 387236 0.145836 0.000543479 0.55\r\n< protocols.relax.FastRelax: MRP: 1 387236 387235 0.145979 0.000272605 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 387236 0.145836 0.000543479 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 387236 0.145836 0.000543479 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 437781 6.85084e-05 8.47467e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 1 437781 437781 6.85084e-05 8.47467e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 437781 6.85084e-05 8.47467e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 437781 6.85084e-05 8.47467e-05 0.55\r\n576c571\r\n< core.pack.pack_rotamers: built 125 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n578c573\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 386708 0.145705 0.000785232 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 437261 8.76356e-05 0.000105947 0.011\r\n580c575\r\n< core.pack.pack_rotamers: built 114 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 123 rotamers at 8 positions.\r\n582,585c577,580\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 387236 0.145693 0.000812651 0.55\r\n< protocols.relax.FastRelax: MRP: 2 387236 387235 0.145979 0.000272605 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 387236 0.145693 0.000812651 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 387236 0.145693 0.000812651 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 437781 0.000107536 0.000127147 0.55\r\n> protocols.relax.FastRelax: MRP: 2 437781 437781 0.000107536 0.000127147 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 437781 0.000107536 0.000127147 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 437781 0.000107536 0.000127147 0.55\r\n587c582\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 387235\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 437781\r\n611,612c606,607\r\n< protocols.relax.FastRelax: CMD: switch:torsion 4557.45 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 4557.45 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 4548.13 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 4548.13 0 0 0.55\r\n614c609\r\n< core.pack.pack_rotamers: built 121 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 129 rotamers at 8 positions.\r\n616c611\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4293.45 0.000170466 0.000170466 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4300.12 2.82662e-05 2.82662e-05 0.011\r\n618c613\r\n< core.pack.pack_rotamers: built 109 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 125 rotamers at 8 positions.\r\n620,623c615,618\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 4533.81 0.132268 0.132268 0.55\r\n< protocols.relax.FastRelax: MRP: 0 4533.81 4533.81 0.132268 0.132268 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 4533.81 0.132268 0.132268 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 4533.81 0.132268 0.132268 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 4536.32 5.58246e-05 5.58246e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 4536.32 4536.32 5.58246e-05 5.58246e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 4536.32 5.58246e-05 5.58246e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 4536.32 5.58246e-05 5.58246e-05 0.55\r\n625c620\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4533.81\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax1: 4536.32\r\n637,638c632,633\r\n< protocols.relax.FastRelax: CMD: switch:torsion 376674 0.132268 0 0.55\r\n< protocols.relax.FastRelax: CMD: repeat 376674 0.132268 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: switch:torsion 456103 5.58246e-05 0 0.55\r\n> protocols.relax.FastRelax: CMD: repeat 456103 5.58246e-05 0 0.55\r\n640c635\r\n< core.pack.pack_rotamers: built 121 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n642c637\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 376138 0.132208 0.000190078 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 455575 8.40796e-05 2.82797e-05 0.011\r\n644c639\r\n< core.pack.pack_rotamers: built 112 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 124 rotamers at 8 positions.\r\n646,649c641,644\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 376668 0.132278 0.000174845 0.55\r\n< protocols.relax.FastRelax: MRP: 0 376668 376668 0.132278 0.000174845 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 376668 0.132278 0.000174845 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 376668 0.132278 0.000174845 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 456097 0.000111655 5.58348e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 456097 456097 0.000111655 5.58348e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 456097 0.000111655 5.58348e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 456097 0.000111655 5.58348e-05 0.55\r\n651c646\r\n< core.pack.pack_rotamers: built 121 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n653c648\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 376138 0.132218 0.000356384 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 455575 0.000139929 8.41106e-05 0.011\r\n655c650\r\n< core.pack.pack_rotamers: built 112 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 124 rotamers at 8 positions.\r\n657,660c652,655\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 376668 0.132289 0.000346665 0.55\r\n< protocols.relax.FastRelax: MRP: 1 376668 376668 0.132289 0.000346665 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 376668 0.132289 0.000346665 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 376668 0.132289 0.000346665 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 456097 0.000167507 0.000111684 0.55\r\n> protocols.relax.FastRelax: MRP: 1 456097 456097 0.000167507 0.000111684 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 456097 0.000167507 0.000111684 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 456097 0.000167507 0.000111684 0.55\r\n662c657\r\n< core.pack.pack_rotamers: built 121 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 128 rotamers at 8 positions.\r\n664c659\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 376138 0.132229 0.000524693 0.011\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 455575 0.000195791 0.000139969 0.011\r\n666c661\r\n< core.pack.pack_rotamers: built 112 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 124 rotamers at 8 positions.\r\n668,671c663,666\r\n< protocols.relax.FastRelax: CMD: ramp_repack_min 376668 0.132301 0.000515497 0.55\r\n< protocols.relax.FastRelax: MRP: 2 376668 376668 0.132301 0.000515497 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 376668 0.132301 0.000515497 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 376668 0.132301 0.000515497 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: ramp_repack_min 456097 0.000223374 0.000167553 0.55\r\n> protocols.relax.FastRelax: MRP: 2 456097 456097 0.000223374 0.000167553 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 456097 0.000223374 0.000167553 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 456097 0.000223374 0.000167553 0.55\r\n673c668\r\n< protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 376668\r\n---\r\n> protocols.ligand_docking.GALigandDock.GALigandDock: final_scmin: score after relax2: 456097\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/ga_ligand_dock_macrocycle/score.sc /home/benchmark/working_dir/master:62032/ga_ligand_dock_macrocycle/score.sc\r\n3,6c3,6\r\n< SCORE: 4289.252 4289.252 4405.121 4289.252 -16.687 0.000 -1798.048 332.338 144.818 273.890 -568.408 -109.865 -69.549 113.614 78.860 226.773 1373.028 0.000 -53.001 -69.117 -35.110 -158.151 62.838 0.000 5.320 760.212 -1.639 -10.311 -757.493 114.232 -32.035 73.171 2.000 4300.619 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0001\r\n< SCORE: 4289.302 4289.302 4405.223 4289.302 -15.182 0.000 -1802.121 332.237 142.823 275.521 -567.957 -109.800 -69.575 112.978 79.174 228.559 1374.872 0.000 -52.215 -67.367 -35.110 -158.136 60.716 0.000 5.050 760.804 -1.621 -9.997 -758.950 114.756 -31.939 73.346 1.000 4299.434 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0002\r\n< SCORE: 4293.138 4293.138 4404.388 4293.138 -8.255 0.000 -1791.349 332.466 143.737 274.277 -568.662 -109.812 -72.600 113.242 79.342 226.543 1374.812 0.000 -52.215 -67.317 -35.110 -158.221 60.867 0.000 1.804 759.752 -1.648 -10.397 -756.904 114.110 -32.054 72.810 4.000 4299.589 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0003\r\n< SCORE: 4297.877 4297.876 4404.205 4297.876 -6.288 0.000 -1785.484 332.117 146.763 273.911 -562.178 -109.499 -70.004 113.102 78.471 226.903 1361.784 0.000 -52.215 -67.490 -35.110 -158.182 60.722 0.000 4.730 755.158 -1.592 -9.804 -752.401 114.328 -31.989 73.282 3.000 4299.434 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0004\r\n---\r\n> SCORE: 4287.203 4287.203 4404.384 4287.203 -13.240 0.000 -1792.086 332.476 142.903 274.091 -562.382 -109.559 -73.336 112.814 78.949 227.610 1362.430 0.000 -52.215 -67.069 -35.110 -158.224 60.724 0.000 1.009 756.678 -1.578 -9.792 -753.671 114.354 -31.964 73.693 1.000 4299.434 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0001\r\n> SCORE: 4295.121 4295.121 4404.306 4295.121 -4.235 0.000 -1783.678 332.163 142.856 273.864 -562.287 -109.683 -70.271 113.022 78.694 227.034 1361.779 0.000 -52.215 -67.416 -35.110 -158.134 60.861 0.000 -0.115 754.310 -1.574 -9.623 -752.384 114.344 -32.022 73.205 2.000 4299.471 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0002\r\n> SCORE: 4297.651 4297.651 4404.334 4297.651 -1.572 0.000 -1780.523 332.123 142.812 273.941 -562.328 -109.660 -70.068 112.924 78.681 226.292 1361.916 0.000 -52.215 -67.583 -35.110 -158.157 60.716 0.000 -0.211 753.671 -1.589 -9.753 -751.672 114.382 -31.934 73.369 4.000 4299.434 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0003\r\n> SCORE: 4298.481 4298.481 4404.184 4298.481 -0.653 0.000 -1780.409 332.175 142.828 273.813 -562.365 -109.659 -70.098 112.870 78.670 226.328 1362.501 0.000 -52.215 -67.366 -35.110 -158.150 60.725 0.000 -0.300 754.187 -1.580 -9.706 -751.809 114.339 -31.988 73.236 3.000 4299.434 -6.919 SER-LEU-LYS-ILE-ASP-ASN-LEU-ASP holo_0001_0004\r\n",
"state": "failed"
},
"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"
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"log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:62031/mp_dock/log and /home/benchmark/working_dir/master:62032/mp_dock/log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:62031/mp_dock/log /home/benchmark/working_dir/master:62032/mp_dock/log\r\n73,74c73,74\r\n< protocols.docking.membrane.MPDockingMover: low_res score function for docking: 0x7f9859078818\r\n< protocols.docking.membrane.MPDockingMover: high_res score function for docking: 0x7f985b012018\r\n---\r\n> protocols.docking.membrane.MPDockingMover: low_res score function for docking: 0x7f7bfa051c18\r\n> protocols.docking.membrane.MPDockingMover: high_res score function for docking: 0x7f7b6a01ca18\r\n",
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
"rna_denovo_grid_vdw": {
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},
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},
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},
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},
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},
"rna_denovo_new_FT_rna_two_chains": {
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},
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},
"rna_denovo_symm_hack": {
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},
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},
"rna_farfar_block_stack": {
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},
"rna_farfar_noncanonical_hairpin": {
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},
"rna_farfar_syn_chi_res": {
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},
"rna_helix": {
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},
"rna_minimize": {
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},
"rna_minimize_6D_loop_close": {
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},
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},
"rna_predict_chem_map": {
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},
"rna_puzzle11_H2H3H4_run3_connectU40": {
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},
"rna_puzzle12_P5P6P7_DMS": {
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},
"rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation": {
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},
"rna_puzzle5_p2_GAAA_mini": {
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},
"rna_puzzle6_U75G76A77_on_thread1": {
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},
"rna_puzzle6_j67_into_p6p7rigidbody_thread1": {
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},
"rna_ribosome_tether": {
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},
"rna_score": {
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},
"rna_screen_phosphates": {
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},
"rna_suitename": {
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},
"rnp_ddg_calc_mut": {
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},
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},
"rnp_ddg_calc_wt": {
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},
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},
"rnp_ddg_relax_command_1": {
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},
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},
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},
"rnp_ddg_relax_setup": {
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},
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},
"rosetta_scripts_hbond_options": {
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},
"rosetta_scripts_include": {
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},
"rosetta_scripts_info": {
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},
"rosetta_scripts_jd3": {
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},
"rosetta_scripts_loops": {
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},
"rosetta_scripts_setup": {
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},
"rosie_ligand_docking": {
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},
"rotamer_probability": {
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},
"rotamer_recovery": {
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},
"rotamer_recovery_compare_two_structures": {
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},
"rs_flexbbmoves": {
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},
"rs_loophash": {
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},
"sasa_metric_options": {
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},
"score12_docking": {
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},
"score_aln": {
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},
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},
"score_only_silence": {
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},
"sdf_reader": {
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},
"secondary_structure_output": {
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},
"seed_ensemble_JD2_JI": {
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},
"select_best_unique_ligand_poses": {
"log": "",
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},
"selected_residue_count_metric": {
"log": "",
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},
"sequence_profile_constraints": {
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},
"sequence_recovery": {
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},
"sequence_tolerance": {
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},
"set_torsion": {
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},
"shobuns": {
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},
"silent2frag": {
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},
"simple_cycpep_predict": {
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},
"simple_cycpep_predict_1_4_bbmb": {
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},
"simple_cycpep_predict_angle": {
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},
"simple_cycpep_predict_anglelength": {
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},
"simple_cycpep_predict_beta_thioether_lariat": {
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},
"simple_cycpep_predict_bondangle_bondlength": {
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},
"simple_cycpep_predict_cartesian": {
"log": "",
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},
"simple_cycpep_predict_cispro": {
"log": "",
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},
"simple_cycpep_predict_cterm_isopeptide_lariat": {
"log": "",
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},
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},
"simple_cycpep_predict_design": {
"log": "",
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},
"simple_cycpep_predict_nmethyl": {
"log": "",
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},
"simple_cycpep_predict_nterm_isopeptide_lariat": {
"log": "",
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},
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"log": "",
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},
"simple_cycpep_predict_octahedral_metal": {
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},
"simple_cycpep_predict_peptoid": {
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},
"simple_cycpep_predict_setting": {
"log": "",
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},
"simple_cycpep_predict_sidechain_isopeptide": {
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},
"simple_cycpep_predict_sidechain_isopeptide_reverse": {
"log": "",
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},
"simple_cycpep_predict_square_planar_metal": {
"log": "",
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},
"simple_cycpep_predict_square_pyramidal_metal": {
"log": "",
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},
"simple_cycpep_predict_symm_gly": {
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},
"simple_cycpep_predict_symmetric_sampling": {
"log": "",
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},
"simple_cycpep_predict_tbmb": {
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},
"simple_cycpep_predict_terminal_disulfide": {
"log": "",
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},
"simple_cycpep_predict_terminal_disulfide_internal_permutations": {
"log": "",
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},
"simple_cycpep_predict_terminal_disulfide_tails": {
"log": "",
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},
"simple_cycpep_predict_terminal_disulfide_tails_2": {
"log": "",
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},
"simple_cycpep_predict_tetrahedral_metal": {
"log": "",
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},
"simple_cycpep_predict_tetrahedral_metal_asp": {
"log": "",
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},
"simple_cycpep_predict_thioether_cis_sampling": {
"log": "",
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},
"simple_cycpep_predict_thioether_lariat": {
"log": "",
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},
"simple_cycpep_predict_tma": {
"log": "",
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},
"simple_cycpep_predict_trigonal_planar_metal": {
"log": "",
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},
"simple_cycpep_predict_trigonal_pyramidal_metal": {
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},
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},
"simple_glycosylation": {
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},
"simple_glycosylation_alternate_AAs": {
"log": "",
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},
"simple_grafting_movers": {
"log": "",
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},
"simple_hbondstoatom": {
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},
"simple_metric_cache": {
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},
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},
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},
"simple_metrics": {
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},
"simple_metrics_in_protocols": {
"log": "",
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},
"simple_metrics_per_residue": {
"log": "",
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},
"site_constraint": {
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},
"small_molecule_lattice_dock": {
"log": "",
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},
"smallmover_resselector": {
"log": "",
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},
"smart_annealer": {
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},
"splice_in_4loops_longer": {
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
"super_aln": {
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},
"supercharge": {
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},
"surface_docking": {
"log": "",
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},
"swa_protein_CCDclose": {
"log": "",
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},
"swa_protein_build_at_Cterminus": {
"log": "",
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},
"swa_protein_build_at_Nterminus": {
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},
"swa_protein_cluster": {
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},
"swa_protein_combine_loops": {
"log": "",
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},
"swa_protein_loop_sampler": {
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},
"swa_protein_prepack": {
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},
"swa_rna_erraser": {
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},
"swa_rna_gagu_01_append": {
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},
"swa_rna_gagu_02_prepend": {
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},
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},
"swa_rna_gagu_04_clustering": {
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},
"swa_rna_gagu_05_prepend_to_5primeterminus": {
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},
"swa_rna_gagu_06_append_to_3primeterminus": {
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},
"swa_rna_gagu_07_prepend_dinucleotide": {
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},
"swa_rna_gagu_08_append_dinucleotide": {
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},
"swa_rna_gagu_09_sample_virtual_ribose": {
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},
"swa_rna_gagu_10_prepend_and_ccd_close": {
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},
"swa_rna_gagu_11_append_and_ccd_close": {
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},
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},
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},
"swa_rna_gagu_14_combine_long_loop_filtering": {
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},
"swa_rna_gagu_15_combine_long_loop_sampling": {
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},
"swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": {
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},
"swa_rna_gagu_17_append_floating_base": {
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},
"swa_rna_gagu_18_rebuild_bulge": {
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},
"swa_rna_gagu_19_prepend_floating_base_by_jump": {
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},
"swa_rna_gagu_20_append_floating_base_by_jump": {
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},
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},
"swa_rna_gagu_22_prepend_and_kic_close": {
"log": "",
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},
"swa_rna_gagu_23_append_and_kic_close": {
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},
"swa_rna_loop_clusterer": {
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},
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},
"sweep_respair_energies": {
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},
"swm_add_rosettascripts": {
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},
"swm_beta_peptide_loop": {
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},
"swm_build_full_model": {
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},
"swm_dna_bridge": {
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},
"swm_dna_loop": {
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},
"swm_general_polymer_sampler": {
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},
"swm_l_rna": {
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},
"swm_protein_CCDmove": {
"log": "",
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},
"swm_protein_from_scratch": {
"log": "",
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},
"swm_protein_loop_sampler": {
"log": "",
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},
"swm_protein_move_inside_coiledcoil_by_bond": {
"log": "",
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},
"swm_protein_move_inside_helix_by_bond": {
"log": "",
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},
"swm_protein_preminimize": {
"log": "",
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},
"swm_rna_base_pair_constraints": {
"log": "",
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},
"swm_rna_checkpoint_partition": {
"log": "",
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},
"swm_rna_fourwayjunction": {
"log": "",
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},
"swm_rna_loop_design": {
"log": "",
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},
"swm_rna_move_align_dock": {
"log": "",
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},
"swm_rna_move_inside_helix_by_bond": {
"log": "",
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},
"swm_rna_move_inside_helix_by_jump": {
"log": "",
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},
"swm_rna_move_two_strands": {
"log": "",
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},
"swm_rna_nickedhelix": {
"log": "",
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},
"swm_rna_protonated_adenosine": {
"log": "",
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},
"swm_rna_singleloop": {
"log": "",
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},
"swm_rna_srl_triplet": {
"log": "",
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},
"symm_disulfidize": {
"log": "",
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},
"symm_rotamer_boltzmann": {
"log": "",
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},
"symmetric_cycpep_align_and_symmetrize": {
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},
"symmetric_docking": {
"log": "",
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},
"symmetrical_residue_selector": {
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},
"symmetry_data_resource": {
"log": "",
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},
"symmetry_multicomponent": {
"log": "",
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},
"target_clash": {
"log": "",
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},
"task_selector": {
"log": "",
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},
"tcrmodel": {
"log": "",
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},
"template_features": {
"log": "",
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},
"tensorflow_connection_test": {
"log": "",
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},
"tensorflow_manager": {
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},
"tensorflow_simple_model_load_and_evaluate": {
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},
"test1_benchmark": {
"log": "",
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},
"test_computed_saxs_spectrum": {
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},
"test_d_l_readin": {
"log": "",
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},
"test_degreaser": {
"log": "",
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},
"test_energy_method_options": {
"log": "",
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},
"test_idealize": {
"log": "",
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},
"test_rosetta_thread_manager_advanced_API": {
"log": "",
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},
"test_rosetta_thread_manager_basic_API": {
"log": "",
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},
"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"
}
}
}