{
"summary": {
"failed": 1,
"failed_tests": [
"ligand_dock_ensemble"
],
"total": 796
},
"tests": {
"AddConstraintsToCurrentConformationMover": {
"log": "",
"state": "passed"
},
"AlignPDBInfoToSequences": {
"log": "",
"state": "passed"
},
"AlterSpecDisruption": {
"log": "",
"state": "passed"
},
"AnchorFinder": {
"log": "",
"state": "passed"
},
"AnchoredDesign": {
"log": "",
"state": "passed"
},
"AnchoredPDBCreator": {
"log": "",
"state": "passed"
},
"BFactorSelector": {
"log": "",
"state": "passed"
},
"BuildPeptide": {
"log": "",
"state": "passed"
},
"CCD_loop_closure": {
"log": "",
"state": "passed"
},
"CCS_PARCS": {
"log": "",
"state": "passed"
},
"ConsensusLoopDesign": {
"log": "",
"state": "passed"
},
"ContactMolecularSurface": {
"log": "",
"state": "passed"
},
"DARC_electrostatics": {
"log": "",
"state": "passed"
},
"DARC_make_ray_files": {
"log": "",
"state": "passed"
},
"DARC_sampling_on_the_fly": {
"log": "",
"state": "passed"
},
"DARC_shapeonly": {
"log": "",
"state": "passed"
},
"DNA_methylation": {
"log": "",
"state": "passed"
},
"DumpTrajectoryEnergy": {
"log": "",
"state": "passed"
},
"DumpTrajectoryEnergy_packing": {
"log": "",
"state": "passed"
},
"Enzrevert_xml": {
"log": "",
"state": "passed"
},
"FavorSequenceProfileMover": {
"log": "",
"state": "passed"
},
"FilterReportAsPoseExtraScoresMover": {
"log": "",
"state": "passed"
},
"FlipChirality": {
"log": "",
"state": "passed"
},
"FloppyTail": {
"log": "",
"state": "passed"
},
"HDXEnergy": {
"log": "",
"state": "passed"
},
"HOW_TO_MAKE_TESTS": {
"log": "",
"state": "passed"
},
"HelixBendFilter": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_allscores": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_bothpack": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_ligand": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_metrics": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_prepack": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_resfile": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_tracer": {
"log": "",
"state": "passed"
},
"InterfaceDdG": {
"log": "",
"state": "passed"
},
"KIC_refine": {
"log": "",
"state": "passed"
},
"KIC_vicinity": {
"log": "",
"state": "passed"
},
"KIC_with_fragments": {
"log": "",
"state": "passed"
},
"LayerDesign": {
"log": "",
"state": "passed"
},
"LayerDesign_symm": {
"log": "",
"state": "passed"
},
"LayerSelector": {
"log": "",
"state": "passed"
},
"LoopAnalyzer": {
"log": "",
"state": "passed"
},
"LoopLengthChange": {
"log": "",
"state": "passed"
},
"ModifyVariantTypeMover": {
"log": "",
"state": "passed"
},
"MutateResidue_selector": {
"log": "",
"state": "passed"
},
"N-terminal_acetylation": {
"log": "",
"state": "passed"
},
"OversaturatedHbondAcceptorFilter": {
"log": "",
"state": "passed"
},
"PDB_diagnostic": {
"log": "",
"state": "passed"
},
"PTMPrediction": {
"log": "",
"state": "passed"
},
"PeptideCyclizeMover": {
"log": "",
"state": "passed"
},
"PeptideStubMover_prependRepeat": {
"log": "",
"state": "passed"
},
"PolarDesign2019": {
"log": "",
"state": "passed"
},
"ProQ": {
"log": "",
"state": "passed"
},
"RBOut": {
"log": "",
"state": "passed"
},
"ReadResfile_with_selector": {
"log": "",
"state": "passed"
},
"RescorePDDF": {
"log": "",
"state": "passed"
},
"RescoreSAXS": {
"log": "",
"state": "passed"
},
"ResidueDisorder": {
"log": "",
"state": "passed"
},
"RunSimpleMetric_b_factor_test": {
"log": "",
"state": "passed"
},
"SID_ERMS_prediction": {
"log": "",
"state": "passed"
},
"SID_rescore": {
"log": "",
"state": "passed"
},
"SSElementSelector": {
"log": "",
"state": "passed"
},
"SecondaryStructureFilter": {
"log": "",
"state": "passed"
},
"SnugDock": {
"log": "",
"state": "passed"
},
"StrandCurvatureByLevels": {
"log": "",
"state": "passed"
},
"StrandHelixGeometryFilter": {
"log": "",
"state": "passed"
},
"ThreadingInputter": {
"log": "",
"state": "passed"
},
"TryDisulfPermutations": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester_extra_bodies": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester_two_ubiquitins": {
"log": "",
"state": "passed"
},
"UBQ_Gp_CYD-CYD": {
"log": "",
"state": "passed"
},
"UBQ_Gp_LYX-Cterm": {
"log": "",
"state": "passed"
},
"UnsatSelector": {
"log": "",
"state": "passed"
},
"Werror_check": {
"log": "",
"state": "passed"
},
"abinitio": {
"log": "",
"state": "passed"
},
"abinitio_with_trRosetta": {
"log": "",
"state": "passed"
},
"add_constraints_to_current_conformation": {
"log": "",
"state": "passed"
},
"add_helix_sequence_constraints": {
"log": "",
"state": "passed"
},
"add_helix_sequence_constraints_advanced_setup": {
"log": "",
"state": "passed"
},
"add_job_pair_data": {
"log": "",
"state": "passed"
},
"angle_recovery_stats": {
"log": "",
"state": "passed"
},
"antibody_H3": {
"log": "",
"state": "passed"
},
"antibody_H3_camelid": {
"log": "",
"state": "passed"
},
"antibody_cc": {
"log": "",
"state": "passed"
},
"antibody_designer": {
"log": "",
"state": "passed"
},
"antibody_designer_camelid": {
"log": "",
"state": "passed"
},
"antibody_designer_xml": {
"log": "",
"state": "passed"
},
"antibody_graft": {
"log": "",
"state": "passed"
},
"antibody_numbering_converter": {
"log": "",
"state": "passed"
},
"app_exception_handling": {
"log": "",
"state": "passed"
},
"assemble_domains_jd2": {
"log": "",
"state": "passed"
},
"auto-drrafter_final_results": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R1": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R2": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R3": {
"log": "",
"state": "passed"
},
"autoNOE_rosetta": {
"log": "",
"state": "passed"
},
"autosetup_metals_centroid": {
"log": "",
"state": "passed"
},
"backbonegridsampler": {
"log": "",
"state": "passed"
},
"backbonegridsampler_multiresidue": {
"log": "",
"state": "passed"
},
"backbonegridsampler_nstruct_mode": {
"log": "",
"state": "passed"
},
"backrub": {
"log": "",
"state": "passed"
},
"backrub_interface_ddG": {
"log": "",
"state": "passed"
},
"backrub_pilot": {
"log": "",
"state": "passed"
},
"balancedKIC": {
"log": "",
"state": "passed"
},
"basic_gcn_tensorflow_test": {
"log": "",
"state": "passed"
},
"batch_relax": {
"log": "",
"state": "passed"
},
"bcl_fragment_mutate": {
"log": "",
"state": "passed"
},
"beta_strand_homodimer": {
"log": "",
"state": "passed"
},
"bin_initialization": {
"log": "",
"state": "passed"
},
"bin_perturbation": {
"log": "",
"state": "passed"
},
"binselector": {
"log": "",
"state": "passed"
},
"binselector_probins": {
"log": "",
"state": "passed"
},
"broker": {
"log": "",
"state": "passed"
},
"broker_membrane": {
"log": "",
"state": "passed"
},
"bundlegridsampler": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy_fract_range": {
"log": "",
"state": "passed"
},
"bundlegridsampler_copy_pitch": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design_nstruct_mode": {
"log": "",
"state": "passed"
},
"bundlegridsampler_epsilon": {
"log": "",
"state": "passed"
},
"bundlegridsampler_multirepeat": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z0_offset": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z1_offset": {
"log": "",
"state": "passed"
},
"bundlereporter_filter": {
"log": "",
"state": "passed"
},
"burial_measure_centroid": {
"log": "",
"state": "passed"
},
"buried_area_filter": {
"log": "",
"state": "passed"
},
"buried_unsat_kinemage": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design_symm": {
"log": "",
"state": "passed"
},
"c-term_conjugation": {
"log": "",
"state": "passed"
},
"calculate_sasa": {
"log": "",
"state": "passed"
},
"carbohydrates": {
"log": "",
"state": "passed"
},
"cart_min_glycans": {
"log": "",
"state": "passed"
},
"cartesianddg": {
"log": "",
"state": "passed"
},
"case_sensitive_filenames": {
"log": "",
"state": "passed"
},
"ccd_ends_graft_mover_rs": {
"log": "",
"state": "passed"
},
"central_class_modification": {
"log": "",
"state": "passed"
},
"centroid_disulfide_scores": {
"log": "",
"state": "passed"
},
"centroid_from_fullatom": {
"log": "",
"state": "passed"
},
"cl_complex_rescore": {
"log": "",
"state": "passed"
},
"classic_relax_1a19": {
"log": "",
"state": "passed"
},
"cleanAlignment": {
"log": "",
"state": "passed"
},
"cluster": {
"log": "",
"state": "passed"
},
"cluster_alns": {
"log": "",
"state": "passed"
},
"cluster_calibur": {
"log": "",
"state": "passed"
},
"cluster_filter": {
"log": "",
"state": "passed"
},
"cmaes_minimizer": {
"log": "",
"state": "passed"
},
"coarse_rna_scoring": {
"log": "",
"state": "passed"
},
"code_template_tests_app": {
"log": "",
"state": "passed"
},
"code_template_tests_citations": {
"log": "",
"state": "passed"
},
"code_template_tests_src": {
"log": "",
"state": "passed"
},
"code_template_tests_unit": {
"log": "",
"state": "passed"
},
"coenzymes": {
"log": "",
"state": "passed"
},
"combine_silent": {
"log": "",
"state": "passed"
},
"composition_energy_layers": {
"log": "",
"state": "passed"
},
"constel": {
"log": "",
"state": "passed"
},
"constraints_metric": {
"log": "",
"state": "passed"
},
"contactMap": {
"log": "",
"state": "passed"
},
"control_flow_rs": {
"log": "",
"state": "passed"
},
"copy_rotamer_mover": {
"log": "",
"state": "passed"
},
"count_cycpep_sequences": {
"log": "",
"state": "passed"
},
"coupled_moves": {
"log": "",
"state": "passed"
},
"crankshaft_flip": {
"log": "",
"state": "passed"
},
"create_clash-based_repack_shell": {
"log": "",
"state": "passed"
},
"create_sequence_motif": {
"log": "",
"state": "passed"
},
"crossaln": {
"log": "",
"state": "passed"
},
"crosslinkermover_1_4_bbmb_asymm": {
"log": "",
"state": "passed"
},
"crosslinkermover_1_4_bbmb_c2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_1_4_bbmb_s2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_octahedral": {
"log": "",
"state": "passed"
},
"crosslinkermover_octahedral_s2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_planar": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_planar_d2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_pyramidal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_asp": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_c2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_d2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_thioether": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_planar": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_planar_c3_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_pyramidal": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_pyramidal_c3_symm": {
"log": "",
"state": "passed"
},
"cs_rosetta_rna": {
"log": "",
"state": "passed"
},
"cst_info": {
"log": "",
"state": "passed"
},
"cstfile_to_theozyme_pdb": {
"log": "",
"state": "passed"
},
"custom_basetype_packer_palette": {
"log": "",
"state": "passed"
},
"cyclization": {
"log": "",
"state": "passed"
},
"cycpep_design_pipeline": {
"log": "",
"state": "passed"
},
"cycpep_rdkit_metric": {
"log": "",
"state": "passed"
},
"cycpep_rigid_body_permutation_mover": {
"log": "",
"state": "passed"
},
"cycpep_symmetry_filter": {
"log": "",
"state": "passed"
},
"d_workflow": {
"log": "",
"state": "passed"
},
"database_jd2_compact_io": {
"log": "",
"state": "passed"
},
"database_jd2_io": {
"log": "",
"state": "passed"
},
"database_md5": {
"log": "",
"state": "passed"
},
"database_session_resource": {
"log": "",
"state": "passed"
},
"ddG_ensemble": {
"log": "",
"state": "passed"
},
"ddG_of_mutation": {
"log": "",
"state": "passed"
},
"ddG_scan": {
"log": "",
"state": "passed"
},
"ddG_sym": {
"log": "",
"state": "passed"
},
"density_denovo": {
"log": "",
"state": "passed"
},
"density_refine": {
"log": "",
"state": "passed"
},
"density_refine_symm": {
"log": "",
"state": "passed"
},
"density_tools": {
"log": "",
"state": "passed"
},
"design_glycans": {
"log": "",
"state": "passed"
},
"design_w_custom_palette-CAAs": {
"log": "",
"state": "passed"
},
"design_w_custom_palette-NCAAs": {
"log": "",
"state": "passed"
},
"design_w_custom_palette-RNA": {
"log": "",
"state": "passed"
},
"dgdp_aio": {
"log": "",
"state": "passed"
},
"dgdp_script": {
"log": "",
"state": "passed"
},
"dihedral_constraint_generator": {
"log": "",
"state": "passed"
},
"distances": {
"log": "",
"state": "passed"
},
"disulfidize_beta_cys": {
"log": "",
"state": "passed"
},
"dna_interface_design": {
"log": "",
"state": "passed"
},
"dock_glycans": {
"log": "",
"state": "passed"
},
"dock_with_hotspot_place_simultaneously": {
"log": "",
"state": "passed"
},
"docking_distance_constraints": {
"log": "",
"state": "passed"
},
"docking_ensemble": {
"log": "",
"state": "passed"
},
"docking_ensemble_prepack": {
"log": "",
"state": "passed"
},
"docking_full_protocol": {
"log": "",
"state": "passed"
},
"docking_local_refine": {
"log": "",
"state": "passed"
},
"docking_local_refine_min": {
"log": "",
"state": "passed"
},
"docking_low_res": {
"log": "",
"state": "passed"
},
"docking_prepack": {
"log": "",
"state": "passed"
},
"docking_site_constraints": {
"log": "",
"state": "passed"
},
"doug_dock_design_min_mod2_cal_cal": {
"log": "",
"state": "passed"
},
"drrafter_error_estimation": {
"log": "",
"state": "passed"
},
"drrafter_run": {
"log": "",
"state": "passed"
},
"drrafter_setup": {
"log": "",
"state": "passed"
},
"drrafter_setup_build_missing": {
"log": "",
"state": "passed"
},
"drrafter_setup_protein_dock": {
"log": "",
"state": "passed"
},
"drrafter_setup_real_test_H": {
"log": "",
"state": "passed"
},
"drrafter_setup_real_test_H_no_init": {
"log": "",
"state": "passed"
},
"drrafter_setup_ribosome_test": {
"log": "",
"state": "passed"
},
"drrafter_setup_simple": {
"log": "",
"state": "passed"
},
"duplicate_header_guards": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa_bin_analysis": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa_dihedral": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa_scorefile": {
"log": "",
"state": "passed"
},
"entropy_correction": {
"log": "",
"state": "passed"
},
"enumerative_sampling": {
"log": "",
"state": "passed"
},
"enzdes": {
"log": "",
"state": "passed"
},
"enzscore_filter_dimetal": {
"log": "",
"state": "passed"
},
"enzscore_filter_dimetal_sym": {
"log": "",
"state": "passed"
},
"enzscore_filter_ligand": {
"log": "",
"state": "passed"
},
"enzscore_filter_metal": {
"log": "",
"state": "passed"
},
"enzscore_filter_metal_sym": {
"log": "",
"state": "passed"
},
"erraser_minimize": {
"log": "",
"state": "passed"
},
"esm_model_perplexity": {
"log": "",
"state": "passed"
},
"evolution": {
"log": "",
"state": "passed"
},
"exclusively_shared_jumps": {
"log": "",
"state": "passed"
},
"explicit_membrane": {
"log": "",
"state": "passed"
},
"extract_atomtree_diffs": {
"log": "",
"state": "passed"
},
"extract_pdbs": {
"log": "",
"state": "passed"
},
"farfar_mrna": {
"log": "",
"state": "passed"
},
"farnesyl": {
"log": "",
"state": "passed"
},
"fast_relax": {
"log": "",
"state": "passed"
},
"fast_relax_scripts": {
"log": "",
"state": "passed"
},
"favor_coupling_tensor": {
"log": "",
"state": "passed"
},
"favor_native_residue": {
"log": "",
"state": "passed"
},
"features": {
"log": "",
"state": "passed"
},
"features_database_schema": {
"log": "",
"state": "passed"
},
"features_parallel": {
"log": "",
"state": "passed"
},
"features_pdb": {
"log": "",
"state": "passed"
},
"features_pdb_mpi": {
"log": "",
"state": "passed"
},
"features_postgres": {
"log": "",
"state": "passed"
},
"features_scientific_benchmark": {
"log": "",
"state": "passed"
},
"fiber_diffraction": {
"log": "",
"state": "passed"
},
"fiber_diffraction_fad": {
"log": "",
"state": "passed"
},
"fit_helixparams": {
"log": "",
"state": "passed"
},
"fit_helixparams_a3b": {
"log": "",
"state": "passed"
},
"fit_helixparams_rms": {
"log": "",
"state": "passed"
},
"fix_alignment_to_match_pdb": {
"log": "",
"state": "passed"
},
"fixbb": {
"log": "",
"state": "passed"
},
"flexpepdock": {
"log": "",
"state": "passed"
},
"flexpepdock_abinitio": {
"log": "",
"state": "passed"
},
"fold_and_dock": {
"log": "",
"state": "passed"
},
"fold_cst_new": {
"log": "",
"state": "passed"
},
"fold_from_loops": {
"log": "",
"state": "passed"
},
"fragment_picker": {
"log": "",
"state": "passed"
},
"fragmentpicker_integration_demo": {
"log": "",
"state": "passed"
},
"fuzzy": {
"log": "",
"state": "passed"
},
"ga_ligand_dock": {
"log": "",
"state": "passed"
},
"ga_ligand_dock_amino_acid": {
"log": "",
"state": "passed"
},
"ga_ligand_dock_macrocycle": {
"log": "",
"state": "passed"
},
"gen_apo_grids": {
"log": "",
"state": "passed"
},
"gen_lig_grids": {
"log": "",
"state": "passed"
},
"generate_6Dloopclose": {
"log": "",
"state": "passed"
},
"genkic_bin_perturbing": {
"log": "",
"state": "passed"
},
"genkic_bin_sampling": {
"log": "",
"state": "passed"
},
"genkic_bin_setting": {
"log": "",
"state": "passed"
},
"genkic_dihedral_copying": {
"log": "",
"state": "passed"
},
"genkic_lowmemory_mode": {
"log": "",
"state": "passed"
},
"genkic_rama_filter": {
"log": "",
"state": "passed"
},
"genkic_ramaprepro_sampling": {
"log": "",
"state": "passed"
},
"genkic_sugars": {
"log": "",
"state": "passed"
},
"geometric_solvation": {
"log": "",
"state": "passed"
},
"glycan_anomers": {
"log": "",
"state": "passed"
},
"glycan_clash_check": {
"log": "",
"state": "passed"
},
"glycan_refinment": {
"log": "",
"state": "passed"
},
"glycan_relax": {
"log": "",
"state": "passed"
},
"glycan_sequon_scanner": {
"log": "",
"state": "passed"
},
"glycan_tree_relax": {
"log": "",
"state": "passed"
},
"glycomutagenesis": {
"log": "",
"state": "passed"
},
"glycopeptidedocking": {
"log": "",
"state": "passed"
},
"glycopeptidedocking_diglyco_long": {
"log": "",
"state": "passed"
},
"glycosylation": {
"log": "",
"state": "passed"
},
"grid_scores_features": {
"log": "",
"state": "passed"
},
"hbnet": {
"log": "",
"state": "passed"
},
"hbnet_asymm": {
"log": "",
"state": "passed"
},
"hbnet_energy": {
"log": "",
"state": "passed"
},
"hbnet_energy_rosettascripts_linear": {
"log": "",
"state": "passed"
},
"hbnet_energy_symm": {
"log": "",
"state": "passed"
},
"hbnet_use_input_rot": {
"log": "",
"state": "passed"
},
"hbonds": {
"log": "",
"state": "passed"
},
"hbonds_sp2": {
"log": "",
"state": "passed"
},
"hbondstoresidue_selector": {
"log": "",
"state": "passed"
},
"hbs_design": {
"log": "",
"state": "passed"
},
"header_using_check": {
"log": "",
"state": "passed"
},
"helical_bundle": {
"log": "",
"state": "passed"
},
"helical_bundle_nonideal": {
"log": "",
"state": "passed"
},
"helical_bundle_predict": {
"log": "",
"state": "passed"
},
"helical_bundle_predict_psipred": {
"log": "",
"state": "passed"
},
"helical_bundle_predict_psipred_with_helix_globals": {
"log": "",
"state": "passed"
},
"helical_bundle_predict_sequence": {
"log": "",
"state": "passed"
},
"helical_bundle_predict_skipping_residues": {
"log": "",
"state": "passed"
},
"helix_from_sequence": {
"log": "",
"state": "passed"
},
"hierarchical_clustering": {
"log": "",
"state": "passed"
},
"homodimer_fnd_ref2015_memb": {
"log": "",
"state": "passed"
},
"hotspot_graft": {
"log": "",
"state": "passed"
},
"hotspot_hashing": {
"log": "",
"state": "passed"
},
"hotspot_stub_constraints": {
"log": "",
"state": "passed"
},
"hshash_utils": {
"log": "",
"state": "passed"
},
"hts_io": {
"log": "",
"state": "passed"
},
"hybridization": {
"log": "",
"state": "passed"
},
"hydrate": {
"log": "",
"state": "passed"
},
"hydrate_relax": {
"log": "",
"state": "passed"
},
"identify_cdr_clusters": {
"log": "",
"state": "passed"
},
"ig_dump": {
"log": "",
"state": "passed"
},
"include_cc_check": {
"log": "",
"state": "passed"
},
"interaction_graph_summary_metric": {
"log": "",
"state": "passed"
},
"interface_energy": {
"log": "",
"state": "passed"
},
"inv_kin_lig_loop_design": {
"log": "",
"state": "passed"
},
"iphold": {
"log": "",
"state": "passed"
},
"jd2test_PDBIO": {
"log": "",
"state": "passed"
},
"jd2test_PDBin_mmCIFout": {
"log": "",
"state": "passed"
},
"jd2test_PDBin_mmCIFout_extra_data_separate": {
"log": "",
"state": "passed"
},
"jd2test_mmCIFIO": {
"log": "",
"state": "passed"
},
"jd2test_mmCIFin_PDBout": {
"log": "",
"state": "passed"
},
"job_definition_script_vars": {
"log": "",
"state": "passed"
},
"jrelax": {
"log": "",
"state": "passed"
},
"jscore": {
"log": "",
"state": "passed"
},
"kinemage_grid_output": {
"log": "",
"state": "passed"
},
"kinematic_looprelax": {
"log": "",
"state": "passed"
},
"ld_converter": {
"log": "",
"state": "passed"
},
"ligand_database_io": {
"log": "",
"state": "passed"
},
"ligand_dock_7cpa": {
"log": "",
"state": "passed"
},
"ligand_dock_cholesterol": {
"log": "",
"state": "passed"
},
"ligand_dock_ensemble": {
"log": "\n\nLogFile log\n******** (C) Copyright Rosetta Commons Member Institutions. ***************\n* Use of Rosetta for commercial purposes may require purchase of a license. *\n******** See LICENSE.md or email license@uw.edu for more details. **********\ncore.init: Rosetta extras: []\ncore.init: command: ROSETTA/source/bin/rosetta_scripts.default.linuxgccaddsan -in:path:database_cache_dir ROSETTA/.database-binaries/ubuntugccaddsan @flags -database ROSETTA/database -testing:INTEGRATION_TEST\nbasic.random.init_random_generator: Constant seed mode, seed=1111111 seed_offset=0 real_seed=1111111\nbasic.random.init_random_generator: RandomGenerator:init: Normal mode, seed=1111111 RG_type=mt19937\nprotocols.jd2.PDBJobInputter: Instantiate PDBJobInputter\nprotocols.jd2.PDBJobInputter: PDBJobInputter::fill_jobs\nprotocols.jd2.PDBJobInputter: pushed inputs/girk_ligands.pdb nstruct index 1\nprotocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ... \nprotocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job\nprotocols.jd2.PDBJobInputter: filling pose from PDB inputs/girk_ligands.pdb\ncore.import_pose.import_pose: File 'inputs/girk_ligands.pdb' automatically determined to be of type PDB\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_ligands.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_ligands.pdb. Best match rsd_type: GLN\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_ligands.pdb. Best match rsd_type: LEU\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_ligands.pdb. Best match rsd_type: ILE\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_ligands.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_ligands.pdb. Best match rsd_type: GLN\ncore.conformation.Conformation: Found disulfide between residues 80 112\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo)\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.scoring.etable: Starting energy table calculation\ncore.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well\ncore.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6)\ncore.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6)\ncore.scoring.etable: Finished calculating energy tables.\nbasic.io.database: Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBPoly1D.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBFadeIntervals.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBEval.csv\nbasic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA\nbasic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_n\nbasic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_pp\nbasic.io.database: Database file opened: scoring/score_functions/rama/Rama_smooth_dyn.dat_ss_6.4\nbasic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score\ncore.pack.rotamers.SingleLigandRotamerLibrary: Read in 180 rotamers from inputs/00B_conformers.pdb !\ncore.pack.rotamers.SingleLigandRotamerLibrary: Read in 917 rotamers from inputs/00C_conformers.pdb !\ncore.pack.rotamers.SingleLigandRotamerLibrary: Read in 548 rotamers from inputs/00D_conformers.pdb !\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 3169 rotamers at 1297 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLZZZ, best_energy: 18754.3\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.554 chino= 2 position: 263 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.483 chino= 2 position: 267 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.852 chino= 3 position: 299 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.346 chino= 2 position: 447 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 131.770 chino= 2 position: 502 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.244 chino= 2 position: 552 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.377 chino= 3 position: 1019 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 174.843 chino= 2 position: 1071 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.370 chino= 2 position: 1113 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.703 chino= 2 position: 1212 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.925 chino= 2 position: 1215 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER\nprotocols.rosetta_scripts.RosettaScriptsParser: dock_design_filename=ligand_dock.xml\nprotocols.rosetta_scripts.RosettaScriptsParser: Validating input script...\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: Generating XML Schema for rosetta_scripts...\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: ...done\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: Initializing schema validator...\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: ...done\nprotocols.rosetta_scripts.RosettaScriptsParser: ...done\nprotocols.rosetta_scripts.RosettaScriptsParser: Parsed script:\n<ROSETTASCRIPTS>\n\t<SCOREFXNS>\n\t\t<ScoreFunction name=\"ligand_soft_rep\" weights=\"ligand_soft_rep\">\n\t\t\t<Reweight scoretype=\"fa_elec\" weight=\"0.42\"/>\n\t\t\t<Reweight scoretype=\"hbond_bb_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"hbond_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"rama\" weight=\"0.2\"/>\n\t\t</ScoreFunction>\n\t\t<ScoreFunction name=\"hard_rep\" weights=\"ligand\">\n\t\t\t<Reweight scoretype=\"fa_intra_rep\" weight=\"0.004\"/>\n\t\t\t<Reweight scoretype=\"fa_elec\" weight=\"0.42\"/>\n\t\t\t<Reweight scoretype=\"hbond_bb_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"hbond_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"rama\" weight=\"0.2\"/>\n\t\t</ScoreFunction>\n\t</SCOREFXNS>\n\t<LIGAND_AREAS>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"B\" cutoff=\"6.0\" minimize_ligand=\"10\" name=\"dock_sc_B\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"C\" cutoff=\"6.0\" minimize_ligand=\"10\" name=\"dock_sc_C\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"D\" cutoff=\"6.0\" minimize_ligand=\"10\" name=\"dock_sc_D\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"B\" cutoff=\"6.0\" name=\"final_sc_B\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"C\" cutoff=\"6.0\" name=\"final_sc_C\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"D\" cutoff=\"6.0\" name=\"final_sc_D\"/>\n\t\t<LigandArea Calpha_restraints=\"0.3\" add_nbr_radius=\"false\" all_atom_mode=\"true\" chain=\"B\" cutoff=\"7.0\" name=\"final_bb_B\"/>\n\t\t<LigandArea Calpha_restraints=\"0.3\" add_nbr_radius=\"false\" all_atom_mode=\"true\" chain=\"C\" cutoff=\"7.0\" name=\"final_bb_C\"/>\n\t\t<LigandArea Calpha_restraints=\"0.3\" add_nbr_radius=\"false\" all_atom_mode=\"true\" chain=\"D\" cutoff=\"7.0\" name=\"final_bb_D\"/>\n\t</LIGAND_AREAS>\n\t<INTERFACE_BUILDERS>\n\t\t<InterfaceBuilder ligand_areas=\"dock_sc_B,dock_sc_C,dock_sc_D\" name=\"side_chain_for_docking\"/>\n\t\t<InterfaceBuilder ligand_areas=\"final_sc_B,final_sc_C,final_sc_D\" name=\"side_chain_for_final\"/>\n\t\t<InterfaceBuilder extension_window=\"3\" ligand_areas=\"final_bb_B,final_bb_C,final_bb_D\" name=\"backbone\"/>\n\t</INTERFACE_BUILDERS>\n\t<MOVEMAP_BUILDERS>\n\t\t<MoveMapBuilder minimize_water=\"true\" name=\"docking\" sc_interface=\"side_chain_for_docking\"/>\n\t\t<MoveMapBuilder bb_interface=\"backbone\" minimize_water=\"true\" name=\"final\" sc_interface=\"side_chain_for_final\"/>\n\t</MOVEMAP_BUILDERS>\n\t<SCORINGGRIDS width=\"35\">\n\t\t<ClassicGrid atr=\"-1.0\" grid_name=\"classic\" rep=\"0.5\" weight=\"1.0\"/>\n\t</SCORINGGRIDS>\n\t<MOVERS>\n\t\t<TransformEnsemble angle=\"50\" box_size=\"5.0\" chains=\"B,C,D\" cycles=\"500\" ensemble_proteins=\"ensemble.txt\" initial_perturb=\"0.0\" move_distance=\"1.0\" name=\"transform_ensemble\" repeats=\"1\" temperature=\"5\" use_conformers=\"true\"/>\n\t\t<HighResEnsemble chains=\"B,C,D\" cycles=\"6\" final_move=\"final\" final_score=\"hard_rep\" movemap_builder=\"docking\" name=\"high_res_ensemble\" repack_every_Nth=\"3\" rosetta=\"false\" scorefxn=\"ligand_soft_rep\"/>\n\t</MOVERS>\n\t<PROTOCOLS>\n\t\t<Add mover_name=\"transform_ensemble\"/>\n\t\t<Add mover_name=\"high_res_ensemble\"/>\n\t</PROTOCOLS>\n</ROSETTASCRIPTS>\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.scoring.etable: Using alternate parameters: LJ_RADIUS_SOFT in Etable construction.\ncore.scoring.etable: Starting energy table calculation\ncore.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well\ncore.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6)\ncore.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6)\ncore.scoring.etable: Finished calculating energy tables.\nbasic.io.database: Database file opened: scoring/score_functions/InterchainPotential/interchain_env_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/InterchainPotential/interchain_pair_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/env_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cbeta_den.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/pair_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cenpack_log.txt\nprotocols.jd2.parser.ScoreFunctionLoader: defined score function \"ligand_soft_rep\" with weights \"ligand_soft_rep\"\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight fa_elec to 0.42\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight hbond_bb_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight hbond_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight rama to 0.2\nprotocols.jd2.parser.ScoreFunctionLoader: defined score function \"hard_rep\" with weights \"ligand\"\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight fa_intra_rep to 0.004\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight fa_elec to 0.42\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight hbond_bb_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight hbond_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight rama to 0.2\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_2.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_2.pdb. Best match rsd_type: GLN\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_2.pdb. Best match rsd_type: LEU\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_2.pdb. Best match rsd_type: ILE\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_2.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_2.pdb. Best match rsd_type: GLN\ncore.conformation.Conformation: Found disulfide between residues 80 112\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo)\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 3166 rotamers at 1294 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLL, best_energy: -2294.15\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.554 chino= 2 position: 263 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.483 chino= 2 position: 267 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.148 chino= 3 position: 299 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.346 chino= 2 position: 447 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.770 chino= 2 position: 502 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.244 chino= 2 position: 552 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 61.623 chino= 3 position: 1019 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.157 chino= 2 position: 1071 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.370 chino= 2 position: 1113 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.297 chino= 2 position: 1212 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 165.925 chino= 2 position: 1215 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_3.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_3.pdb. Best match rsd_type: GLN\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_3.pdb. Best match rsd_type: LEU\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_3.pdb. Best match rsd_type: ILE\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_3.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_3.pdb. Best match rsd_type: GLN\ncore.conformation.Conformation: Found disulfide between residues 80 112\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo)\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 3166 rotamers at 1294 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLL, best_energy: -2294.81\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.554 chino= 2 position: 263 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.483 chino= 2 position: 267 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.148 chino= 3 position: 299 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.346 chino= 2 position: 447 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.770 chino= 2 position: 502 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.244 chino= 2 position: 552 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 61.623 chino= 3 position: 1019 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.157 chino= 2 position: 1071 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.370 chino= 2 position: 1113 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.703 chino= 2 position: 1212 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.925 chino= 2 position: 1215 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER\nprotocols.rosetta_scripts.RosettaScriptsParser: Defined mover named \"transform_ensemble\" of type TransformEnsemble\nprotocols.rosetta_scripts.RosettaScriptsParser: Defined mover named \"high_res_ensemble\" of type HighResEnsemble\nprotocols.rosetta_scripts.ParsedProtocol: ParsedProtocol mover with the following settings\nprotocols.rosetta_scripts.ParsedProtocol: Added mover \"transform_ensemble\"\nprotocols.rosetta_scripts.ParsedProtocol: Added mover \"high_res_ensemble\"\nprotocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job\nprotocols.jd2.PDBJobInputter: filling pose from saved copy inputs/girk_ligands.pdb\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER TransformEnsemble - transform_ensemble=======================\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: ea0d0217292cab49719c09d825c2c44abe541b6b Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: 2e60eadae490aedb9bfac0fb0ce96b14eb96c96d Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: f079063253dc08dc09da8f1e460b8fb260afd9d3 Updating grid and adding it to the cache\ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: 0c8cfb552ade610d08b28be0ed1a7a0bec6d7af0 Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: de966eceb74452c87f4790ca49b1b946881cb46e Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: 1c51bdf937a843d7639023e934afcb940c31ec26 Updating grid and adding it to the cache\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER HighResEnsemble - high_res_ensemble=======================\ncore.kinematics.FoldTree: delete_jump_seqpos: deleting jump 1\ncore.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 2 to 1\ncore.kinematics.FoldTree: delete_jump_seqpos: deleting jump 2\ncore.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 3 to 2\ncore.kinematics.FoldTree: delete_jump_seqpos: deleting jump 1\ncore.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 2 to 1\nprotocols.ligand_docking.ligand_options.Protocol: Initializing options: \nprotocols.ligand_docking.ligand_options.Protocol: allow_minimization_: 1\nprotocols.ligand_docking.ligand_options.Protocol: allow_repacking_: 1\nprotocols.ligand_docking.ligand_options.Protocol: all_residues_: 0\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.pack_rotamers: built 3116 rotamers at 56 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMFIETEATIGYQSLGSIVDAFLICZ, best_energy: -214.784\nAdjusted Current Score is-3701.07\nScore Delta is-20.7981\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\ncore.pack.pack_rotamers: built 3702 rotamers at 60 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: WTTIVMTETETTIGLLQSVLGSNRFITYTVAWFMFIETEATIGYQSLGSIVDAFLIGCMZ, best_energy: -241.925\nAdjusted Current Score is-3728.69\nScore Delta is-66.2297\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\ncore.pack.pack_rotamers: built 3539 rotamers at 58 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMWFIETEATIGYFQSLGSIVDAFLICZ, best_energy: -234.149\nAdjusted Current Score is-3711.15\nScore Delta is-29.9439\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 1 is 0.5core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nAdjusted Current Score is-3706.62\nScore Delta is-4.55449\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nAdjusted Current Score is-3727.88\nScore Delta is0.813652\nrejected\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nAdjusted Current Score is-3716.9\nScore Delta is-6.74687\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 2 is 0.5core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nAdjusted Current Score is-3709.66\nScore Delta is-3.04019\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nAdjusted Current Score is-3728.19\nScore Delta is0.497206\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nAdjusted Current Score is-3716.51\nScore Delta is0.383375\nMonte Carlo Accepted\nCorrelation For Cycle 3 is 0.5core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.pack_rotamers: built 2825 rotamers at 51 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTETTIGLLQSVGSNRIFILTYTVAWFMFIETEATIYQSLGSIVDAFLICZ, best_energy: -212.965\nAdjusted Current Score is-3716.48\nScore Delta is-6.82169\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\ncore.pack.pack_rotamers: built 3378 rotamers at 54 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTETTLLIQSVLGSINARNLIFILTYTVAWFMFITEATIQLGSIVDAFLIGCMZ, best_energy: -233.896\nAdjusted Current Score is-3722.55\nScore Delta is5.64364\nrejected\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\ncore.pack.pack_rotamers: built 3319 rotamers at 54 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTTETTILLQSVLGSIVNRIFILTYTVAWFMFIETEATIFQSLGSIVDAFLICZ, best_energy: -233.991\nAdjusted Current Score is-3744.62\nScore Delta is-28.1116\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 4 is 1core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nAdjusted Current Score is-3725.76\nScore Delta is-9.27331\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nAdjusted Current Score is-3731.28\nScore Delta is-3.08345\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrar\n",
"state": "script failed"
},
"ligand_dock_grid": {
"log": "",
"state": "passed"
},
"ligand_dock_script": {
"log": "",
"state": "passed"
},
"ligand_motif_design": {
"log": "",
"state": "passed"
},
"ligand_motif_discovery": {
"log": "",
"state": "passed"
},
"ligand_motif_identification": {
"log": "",
"state": "passed"
},
"ligand_water_docking": {
"log": "",
"state": "passed"
},
"longest_continuous_polar_segment_filter": {
"log": "",
"state": "passed"
},
"loop_creation": {
"log": "",
"state": "passed"
},
"loop_grower_N_term_symm": {
"log": "",
"state": "passed"
},
"loop_hash": {
"log": "",
"state": "passed"
},
"loop_modeling": {
"log": "",
"state": "passed"
},
"make_and_perturb_bundle_multirepeat": {
"log": "",
"state": "passed"
},
"make_exemplar": {
"log": "",
"state": "passed"
},
"make_mainchain_potential": {
"log": "",
"state": "passed"
},
"make_mainchain_potential_symm": {
"log": "",
"state": "passed"
},
"make_mainchain_potential_symm_preproline": {
"log": "",
"state": "passed"
},
"make_rot_lib": {
"log": "",
"state": "passed"
},
"make_symmdef_file": {
"log": "",
"state": "passed"
},
"match_1c2t": {
"log": "",
"state": "passed"
},
"match_1n9l": {
"log": "",
"state": "passed"
},
"match_6cpa": {
"log": "",
"state": "passed"
},
"match_xml": {
"log": "",
"state": "passed"
},
"measure_lcaa_radii": {
"log": "",
"state": "passed"
},
"membrane_abinitio": {
"log": "",
"state": "passed"
},
"metal_setup": {
"log": "",
"state": "passed"
},
"metalloprotein_abrelax": {
"log": "",
"state": "passed"
},
"metalloprotein_broker": {
"log": "",
"state": "passed"
},
"metropolis_hastings": {
"log": "",
"state": "passed"
},
"mf_fixbb_des": {
"log": "",
"state": "passed"
},
"mf_fixbb_sc": {
"log": "",
"state": "passed"
},
"mf_flexbb_sc": {
"log": "",
"state": "passed"
},
"mg_modeler": {
"log": "",
"state": "passed"
},
"mg_modeler_lores": {
"log": "",
"state": "passed"
},
"mhc_epitope": {
"log": "",
"state": "passed"
},
"mhc_epitope_nmer_preload": {
"log": "",
"state": "passed"
},
"min_pack_min": {
"log": "",
"state": "passed"
},
"minimize_6Dloopclose": {
"log": "",
"state": "passed"
},
"minimize_with_elec_dens": {
"log": "",
"state": "passed"
},
"mirror_symm": {
"log": "",
"state": "passed"
},
"mixed_monte_carlo": {
"log": "",
"state": "passed"
},
"mm_params": {
"log": "",
"state": "passed"
},
"mmtfIO_score_test": {
"log": "",
"state": "passed"
},
"molfile_to_params": {
"log": "",
"state": "passed"
},
"molfile_to_params_polymer": {
"log": "",
"state": "passed"
},
"motif_dna_packer_design": {
"log": "",
"state": "passed"
},
"motif_extraction": {
"log": "",
"state": "passed"
},
"motif_score_filter": {
"log": "",
"state": "passed"
},
"mp_dock": {
"log": "",
"state": "passed"
},
"mp_dock_ensemble": {
"log": "",
"state": "passed"
},
"mp_dock_prepack": {
"log": "",
"state": "passed"
},
"mp_dock_setup": {
"log": "",
"state": "passed"
},
"mp_domain_assembly": {
"log": "",
"state": "passed"
},
"mp_domain_assembly_FtsQ": {
"log": "",
"state": "passed"
},
"mp_find_interface": {
"log": "",
"state": "passed"
},
"mp_interface_statistics": {
"log": "",
"state": "passed"
},
"mp_ligand_interface": {
"log": "",
"state": "passed"
},
"mp_loadtime": {
"log": "",
"state": "passed"
},
"mp_mutate_relax": {
"log": "",
"state": "passed"
},
"mp_mutate_repack": {
"log": "",
"state": "passed"
},
"mp_quick_relax": {
"log": "",
"state": "passed"
},
"mp_quick_relax_ref2015_memb": {
"log": "",
"state": "passed"
},
"mp_range_relax": {
"log": "",
"state": "passed"
},
"mp_relax": {
"log": "",
"state": "passed"
},
"mp_score_jd2": {
"log": "",
"state": "passed"
},
"mp_span_ang_ref2015_memb": {
"log": "",
"state": "passed"
},
"mp_span_from_pdb": {
"log": "",
"state": "passed"
},
"mp_symdock": {
"log": "",
"state": "passed"
},
"mp_symmetry_load": {
"log": "",
"state": "passed"
},
"mp_transform": {
"log": "",
"state": "passed"
},
"mp_transform_optimize": {
"log": "",
"state": "passed"
},
"mp_vis_emb": {
"log": "",
"state": "passed"
},
"mpi_multistate_design": {
"log": "",
"state": "passed"
},
"mpi_simple_cycpep_predict": {
"log": "",
"state": "passed"
},
"mpi_simple_cycpep_predict_4level": {
"log": "",
"state": "passed"
},
"mpi_simple_cycpep_predict_computing_pnear_to_all": {
"log": "",
"state": "passed"
},
"mpil_find_pore_ahelical": {
"log": "",
"state": "passed"
},
"mpil_find_pore_bbarrel": {
"log": "",
"state": "passed"
},
"mpil_load_implicit_lipids": {
"log": "",
"state": "passed"
},
"mr_protocols": {
"log": "",
"state": "passed"
},
"multistage_rosetta_scripts": {
"log": "",
"state": "passed"
},
"multistage_rosetta_scripts_clustering": {
"log": "",
"state": "passed"
},
"multithreaded_fastdesign": {
"log": "",
"state": "passed"
},
"multithreaded_fixbb": {
"log": "",
"state": "passed"
},
"multithreaded_interaction_graph_accuracy": {
"log": "",
"state": "passed"
},
"multithreaded_interaction_graph_accuracy_symm": {
"log": "",
"state": "passed"
},
"multithreaded_packrotamersmover": {
"log": "",
"state": "passed"
},
"mutate": {
"log": "",
"state": "passed"
},
"ncaa_fixbb": {
"log": "",
"state": "passed"
},
"ncbb_packer_palette": {
"log": "",
"state": "passed"
},
"netcharge_design": {
"log": "",
"state": "passed"
},
"netcharge_design_symm": {
"log": "",
"state": "passed"
},
"next_generation_KIC": {
"log": "",
"state": "passed"
},
"noe_assignment": {
"log": "",
"state": "passed"
},
"non-canonical_connectivities": {
"log": "",
"state": "passed"
},
"nonideal_rtmin": {
"log": "",
"state": "passed"
},
"nucleobase_sample_around": {
"log": "",
"state": "passed"
},
"number_of_residuetypes": {
"log": "",
"state": "passed"
},
"oligourea_design": {
"log": "",
"state": "passed"
},
"oligourea_predict": {
"log": "",
"state": "passed"
},
"oop_create": {
"log": "",
"state": "passed"
},
"oop_design": {
"log": "",
"state": "passed"
},
"oop_dock_design": {
"log": "",
"state": "passed"
},
"orbitals": {
"log": "",
"state": "passed"
},
"output_schema": {
"log": "",
"state": "passed"
},
"pH_mode": {
"log": "",
"state": "passed"
},
"pepspec_anchor_dock": {
"log": "",
"state": "passed"
},
"peptiderive": {
"log": "",
"state": "passed"
},
"per_residue_energies": {
"log": "",
"state": "passed"
},
"per_residue_sc_sasa": {
"log": "",
"state": "passed"
},
"per_residue_solvent_exposure": {
"log": "",
"state": "passed"
},
"pertmin": {
"log": "",
"state": "passed"
},
"perturb_helical_bundle": {
"log": "",
"state": "passed"
},
"perturb_helical_bundle_copying_pitch": {
"log": "",
"state": "passed"
},
"perturb_helical_bundle_epsilon": {
"log": "",
"state": "passed"
},
"perturb_helical_bundle_setting": {
"log": "",
"state": "passed"
},
"perturb_helical_bundle_z_offset": {
"log": "",
"state": "passed"
},
"phiselector": {
"log": "",
"state": "passed"
},
"phosphonate": {
"log": "",
"state": "passed"
},
"phosphorylation": {
"log": "",
"state": "passed"
},
"place_simultaneously": {
"log": "",
"state": "passed"
},
"pmut_scan": {
"log": "",
"state": "passed"
},
"pna": {
"log": "",
"state": "passed"
},
"pna_base_pairs": {
"log": "",
"state": "passed"
},
"pocket_measure": {
"log": "",
"state": "passed"
},
"pocket_relax": {
"log": "",
"state": "passed"
},
"pocket_suggest_targets": {
"log": "",
"state": "passed"
},
"polyaramid_test_trivial": {
"log": "",
"state": "passed"
},
"pose_sewing": {
"log": "",
"state": "passed"
},
"posttranslationalmod_io": {
"log": "",
"state": "passed"
},
"ppi_v3_suiteA": {
"log": "",
"state": "passed"
},
"ppi_v3_suiteB": {
"log": "",
"state": "passed"
},
"ppi_v3_suiteC": {
"log": "",
"state": "passed"
},
"ppi_v3_suiteD": {
"log": "",
"state": "passed"
},
"ppi_v3_suiteE": {
"log": "",
"state": "passed"
},
"ppi_v3_suiteF": {
"log": "",
"state": "passed"
},
"ppi_v3_suiteG": {
"log": "",
"state": "passed"
},
"ppk": {
"log": "",
"state": "passed"
},
"proteinMPNN_model_perplexity": {
"log": "",
"state": "passed"
},
"protocol_metric": {
"log": "",
"state": "passed"
},
"pwsho": {
"log": "",
"state": "passed"
},
"pymol_cif": {
"log": "",
"state": "passed"
},
"r_pdb2top": {
"log": "",
"state": "passed"
},
"r_rmsf": {
"log": "",
"state": "passed"
},
"ralford_dump_rotamers": {
"log": "",
"state": "passed"
},
"rama_mutation_selector": {
"log": "",
"state": "passed"
},
"range_relax_w_cst": {
"log": "",
"state": "passed"
},
"rb_recces": {
"log": "",
"state": "passed"
},
"rdkit_metrics": {
"log": "",
"state": "passed"
},
"read_polymeric_components": {
"log": "",
"state": "passed"
},
"readin_dna_rna_protein": {
"log": "",
"state": "passed"
},
"real_virt_mover": {
"log": "",
"state": "passed"
},
"recces_turner": {
"log": "",
"state": "passed"
},
"recon_design": {
"log": "",
"state": "passed"
},
"recon_design_mpi": {
"log": "",
"state": "passed"
},
"referencepose_mutateresidue": {
"log": "",
"state": "passed"
},
"relax_w_allatom_cst": {
"log": "",
"state": "passed"
},
"remodel_disulfides_rosettascripts": {
"log": "",
"state": "passed"
},
"remodel_helical_repeat": {
"log": "",
"state": "passed"
},
"repack_with_elec_dens": {
"log": "",
"state": "passed"
},
"repeat_propagate": {
"log": "",
"state": "passed"
},
"repeat_propagate_v2": {
"log": "",
"state": "passed"
},
"repeat_propagate_v3": {
"log": "",
"state": "passed"
},
"repeat_relax": {
"log": "",
"state": "passed"
},
"replica_docking": {
"log": "",
"state": "passed"
},
"report_hbonds_for_plugin": {
"log": "",
"state": "passed"
},
"res_lipo_ref2015_memb": {
"log": "",
"state": "passed"
},
"residue_energy_breakdown": {
"log": "",
"state": "passed"
},
"resource_database_locator": {
"log": "",
"state": "passed"
},
"restype_converter": {
"log": "",
"state": "passed"
},
"rings": {
"log": "",
"state": "passed"
},
"rna_add_WC_stats": {
"log": "",
"state": "passed"
},
"rna_assemble": {
"log": "",
"state": "passed"
},
"rna_cluster": {
"log": "",
"state": "passed"
},
"rna_denovo": {
"log": "",
"state": "passed"
},
"rna_denovo_RNP_low_res": {
"log": "",
"state": "passed"
},
"rna_denovo_RNP_refine_native": {
"log": "",
"state": "passed"
},
"rna_denovo_base_pair_constraints": {
"log": "",
"state": "passed"
},
"rna_denovo_base_pair_setup": {
"log": "",
"state": "passed"
},
"rna_denovo_bps": {
"log": "",
"state": "passed"
},
"rna_denovo_bps_fixed_ends": {
"log": "",
"state": "passed"
},
"rna_denovo_bps_helix_ends": {
"log": "",
"state": "passed"
},
"rna_denovo_dna_bridge": {
"log": "",
"state": "passed"
},
"rna_denovo_fragment_homology_exclusion": {
"log": "",
"state": "passed"
},
"rna_denovo_grid_vdw": {
"log": "",
"state": "passed"
},
"rna_denovo_lariat": {
"log": "",
"state": "passed"
},
"rna_denovo_new_FT_2in_dens": {
"log": "",
"state": "passed"
},
"rna_denovo_new_FT_5P_j12_leadzyme": {
"log": "",
"state": "passed"
},
"rna_denovo_new_FT_RNP_2prot_dens": {
"log": "",
"state": "passed"
},
"rna_denovo_new_FT_rna_two_chains": {
"log": "",
"state": "passed"
},
"rna_denovo_new_libs": {
"log": "",
"state": "passed"
},
"rna_denovo_symm_hack": {
"log": "",
"state": "passed"
},
"rna_design": {
"log": "",
"state": "passed"
},
"rna_farfar_block_stack": {
"log": "",
"state": "passed"
},
"rna_farfar_noncanonical_hairpin": {
"log": "",
"state": "passed"
},
"rna_farfar_syn_chi_res": {
"log": "",
"state": "passed"
},
"rna_helix": {
"log": "",
"state": "passed"
},
"rna_minimize": {
"log": "",
"state": "passed"
},
"rna_minimize_6D_loop_close": {
"log": "",
"state": "passed"
},
"rna_motif": {
"log": "",
"state": "passed"
},
"rna_predict_chem_map": {
"log": "",
"state": "passed"
},
"rna_puzzle11_H2H3H4_run3_connectU40": {
"log": "",
"state": "passed"
},
"rna_puzzle12_P5P6P7_DMS": {
"log": "",
"state": "passed"
},
"rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation": {
"log": "",
"state": "passed"
},
"rna_puzzle5_p2_GAAA_mini": {
"log": "",
"state": "passed"
},
"rna_puzzle6_U75G76A77_on_thread1": {
"log": "",
"state": "passed"
},
"rna_puzzle6_j67_into_p6p7rigidbody_thread1": {
"log": "",
"state": "passed"
},
"rna_ribosome_tether": {
"log": "",
"state": "passed"
},
"rna_score": {
"log": "",
"state": "passed"
},
"rna_screen_phosphates": {
"log": "",
"state": "passed"
},
"rna_suitename": {
"log": "",
"state": "passed"
},
"rnp_ddg_calc_mut": {
"log": "",
"state": "passed"
},
"rnp_ddg_calc_setup": {
"log": "",
"state": "passed"
},
"rnp_ddg_calc_wt": {
"log": "",
"state": "passed"
},
"rnp_ddg_finalize": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_command_1": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_command_2": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_finalize": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_setup": {
"log": "",
"state": "passed"
},
"rollmover": {
"log": "",
"state": "passed"
},
"rosetta_scripts_hbond_options": {
"log": "",
"state": "passed"
},
"rosetta_scripts_include": {
"log": "",
"state": "passed"
},
"rosetta_scripts_info": {
"log": "",
"state": "passed"
},
"rosetta_scripts_jd3": {
"log": "",
"state": "passed"
},
"rosetta_scripts_loops": {
"log": "",
"state": "passed"
},
"rosetta_scripts_setup": {
"log": "",
"state": "passed"
},
"rosie_ligand_docking": {
"log": "",
"state": "passed"
},
"rotamer_probability": {
"log": "",
"state": "passed"
},
"rotamer_recovery": {
"log": "",
"state": "passed"
},
"rotamer_recovery_compare_two_structures": {
"log": "",
"state": "passed"
},
"rs_flexbbmoves": {
"log": "",
"state": "passed"
},
"rs_loophash": {
"log": "",
"state": "passed"
},
"sample_seq_from_probs": {
"log": "",
"state": "passed"
},
"sasa_metric_options": {
"log": "",
"state": "passed"
},
"score12_docking": {
"log": "",
"state": "passed"
},
"score_aln": {
"log": "",
"state": "passed"
},
"score_jd2": {
"log": "",
"state": "passed"
},
"score_only_silence": {
"log": "",
"state": "passed"
},
"sdf_reader": {
"log": "",
"state": "passed"
},
"secondary_structure_output": {
"log": "",
"state": "passed"
},
"seed_ensemble_JD2_JI": {
"log": "",
"state": "passed"
},
"select_best_unique_ligand_poses": {
"log": "",
"state": "passed"
},
"selected_residue_count_metric": {
"log": "",
"state": "passed"
},
"sequence_profile_constraints": {
"log": "",
"state": "passed"
},
"sequence_recovery": {
"log": "",
"state": "passed"
},
"sequence_tolerance": {
"log": "",
"state": "passed"
},
"set_torsion": {
"log": "",
"state": "passed"
},
"shobuns": {
"log": "",
"state": "passed"
},
"silent2frag": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_1_4_bbmb": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_angle": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_anglelength": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_beta_thioether_lariat": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_bondangle_bondlength": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cartesian": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cispro": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cterm_isopeptide_lariat": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cterm_isopeptide_lariat_tailless": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_design": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_nmethyl": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_nterm_isopeptide_lariat": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_nterm_isopeptide_lariat_tailless": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_octahedral_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_peptoid": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_setting": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_sidechain_isopeptide": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_sidechain_isopeptide_reverse": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_square_planar_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_square_pyramidal_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_symm_gly": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_symmetric_sampling": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tbmb": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_internal_permutations": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_tails": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_tails_2": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tetrahedral_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tetrahedral_metal_asp": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_thioether_cis_sampling": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_thioether_lariat": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tma": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_trigonal_planar_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_trigonal_pyramidal_metal": {
"log": "",
"state": "passed"
},
"simple_dna_test": {
"log": "",
"state": "passed"
},
"simple_glycosylation": {
"log": "",
"state": "passed"
},
"simple_glycosylation_alternate_AAs": {
"log": "",
"state": "passed"
},
"simple_grafting_movers": {
"log": "",
"state": "passed"
},
"simple_hbondstoatom": {
"log": "",
"state": "passed"
},
"simple_metric_cache": {
"log": "",
"state": "passed"
},
"simple_metric_features": {
"log": "",
"state": "passed"
},
"simple_metric_filter": {
"log": "",
"state": "passed"
},
"simple_metrics": {
"log": "",
"state": "passed"
},
"simple_metrics_b_factor": {
"log": "",
"state": "passed"
},
"simple_metrics_in_protocols": {
"log": "",
"state": "passed"
},
"simple_metrics_per_residue": {
"log": "",
"state": "passed"
},
"site_constraint": {
"log": "",
"state": "passed"
},
"small_molecule_lattice_dock": {
"log": "",
"state": "passed"
},
"smallmover_resselector": {
"log": "",
"state": "passed"
},
"smart_annealer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_longer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_longer": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_same": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H3_longer": {
"log": "",
"state": "passed"
},
"splice_out_H3_same": {
"log": "",
"state": "passed"
},
"splice_out_H3_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_longer": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_same": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L3_longer": {
"log": "",
"state": "passed"
},
"splice_out_L3_same": {
"log": "",
"state": "passed"
},
"splice_out_L3_shorter": {
"log": "",
"state": "passed"
},
"startfrom_file": {
"log": "",
"state": "passed"
},
"stepwise_lores": {
"log": "",
"state": "passed"
},
"stored_residue_subset": {
"log": "",
"state": "passed"
},
"struc_set_fragment_picker": {
"log": "",
"state": "passed"
},
"super_aln": {
"log": "",
"state": "passed"
},
"supercharge": {
"log": "",
"state": "passed"
},
"surface_docking": {
"log": "",
"state": "passed"
},
"swa_protein_CCDclose": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Cterminus": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Nterminus": {
"log": "",
"state": "passed"
},
"swa_protein_cluster": {
"log": "",
"state": "passed"
},
"swa_protein_combine_loops": {
"log": "",
"state": "passed"
},
"swa_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swa_protein_prepack": {
"log": "",
"state": "passed"
},
"swa_rna_erraser": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_01_append": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_02_prepend": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_03_append_to_silent": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_04_clustering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_05_prepend_to_5primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_06_append_to_3primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_07_prepend_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_08_append_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_09_sample_virtual_ribose": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_10_prepend_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_11_append_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_12_helix_addition": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_13_chunk_combination_and_closure": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_14_combine_long_loop_filtering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_15_combine_long_loop_sampling": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_17_append_floating_base": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_18_rebuild_bulge": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_19_prepend_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_20_append_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_22_prepend_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_23_append_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_loop_clusterer": {
"log": "",
"state": "passed"
},
"swa_rna_loop_sampler": {
"log": "",
"state": "passed"
},
"sweep_respair_energies": {
"log": "",
"state": "passed"
},
"swm_add_rosettascripts": {
"log": "",
"state": "passed"
},
"swm_beta_peptide_loop": {
"log": "",
"state": "passed"
},
"swm_build_full_model": {
"log": "",
"state": "passed"
},
"swm_dna_bridge": {
"log": "",
"state": "passed"
},
"swm_dna_loop": {
"log": "",
"state": "passed"
},
"swm_general_polymer_sampler": {
"log": "",
"state": "passed"
},
"swm_l_rna": {
"log": "",
"state": "passed"
},
"swm_protein_CCDmove": {
"log": "",
"state": "passed"
},
"swm_protein_from_scratch": {
"log": "",
"state": "passed"
},
"swm_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_coiledcoil_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_preminimize": {
"log": "",
"state": "passed"
},
"swm_rna_base_pair_constraints": {
"log": "",
"state": "passed"
},
"swm_rna_checkpoint_partition": {
"log": "",
"state": "passed"
},
"swm_rna_fourwayjunction": {
"log": "",
"state": "passed"
},
"swm_rna_loop_design": {
"log": "",
"state": "passed"
},
"swm_rna_move_align_dock": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_jump": {
"log": "",
"state": "passed"
},
"swm_rna_move_two_strands": {
"log": "",
"state": "passed"
},
"swm_rna_nickedhelix": {
"log": "",
"state": "passed"
},
"swm_rna_protonated_adenosine": {
"log": "",
"state": "passed"
},
"swm_rna_singleloop": {
"log": "",
"state": "passed"
},
"swm_rna_srl_triplet": {
"log": "",
"state": "passed"
},
"symm_disulfidize": {
"log": "",
"state": "passed"
},
"symm_rotamer_boltzmann": {
"log": "",
"state": "passed"
},
"symmetric_cycpep_align_and_symmetrize": {
"log": "",
"state": "passed"
},
"symmetric_docking": {
"log": "",
"state": "passed"
},
"symmetrical_residue_selector": {
"log": "",
"state": "passed"
},
"symmetry_data_resource": {
"log": "",
"state": "passed"
},
"symmetry_multicomponent": {
"log": "",
"state": "passed"
},
"target_clash": {
"log": "",
"state": "passed"
},
"task_selector": {
"log": "",
"state": "passed"
},
"tcrmodel": {
"log": "",
"state": "passed"
},
"template_features": {
"log": "",
"state": "passed"
},
"tensorflow_connection_test": {
"log": "",
"state": "passed"
},
"tensorflow_manager": {
"log": "",
"state": "passed"
},
"tensorflow_simple_model_load_and_evaluate": {
"log": "",
"state": "passed"
},
"test1_benchmark": {
"log": "",
"state": "passed"
},
"test_computed_saxs_spectrum": {
"log": "",
"state": "passed"
},
"test_d_l_readin": {
"log": "",
"state": "passed"
},
"test_degreaser": {
"log": "",
"state": "passed"
},
"test_energy_method_options": {
"log": "",
"state": "passed"
},
"test_idealize": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_advanced_API": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_basic_API": {
"log": "",
"state": "passed"
},
"thermal_sampler": {
"log": "",
"state": "passed"
},
"thread_local_tracers_check": {
"log": "",
"state": "passed"
},
"threefold_symm_peptide_design": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb_symmetric": {
"log": "",
"state": "passed"
},
"tna_base_pairs": {
"log": "",
"state": "passed"
},
"torsion_restricted_sampling": {
"log": "",
"state": "passed"
},
"trRosetta": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_init_by_bins": {
"log": "",
"state": "passed"
},
"unfolded_state_energy_calc": {
"log": "",
"state": "passed"
},
"validate_database": {
"log": "",
"state": "passed"
},
"vancomycin": {
"log": "",
"state": "passed"
},
"vip": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design_symmetry": {
"log": "",
"state": "passed"
},
"write_mol_file": {
"log": "",
"state": "passed"
},
"zinc_heterodimer": {
"log": "",
"state": "passed"
},
"zinc_homodimer_design": {
"log": "",
"state": "passed"
},
"zinc_homodimer_setup": {
"log": "",
"state": "passed"
}
}
}