{
"summary": {
"failed": 2,
"failed_tests": [
"ligand_dock_ensemble",
"simple_cycpep_predict_square_pyramidal_metal"
],
"total": 777
},
"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"
},
"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"
},
"FilterReportAsPoseExtraScoresMover": {
"log": "",
"state": "passed"
},
"FlipChirality": {
"log": "",
"state": "passed"
},
"FloppyTail": {
"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_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"
},
"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"
},
"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"
},
"basic_gcn_tensorflow_test": {
"log": "",
"state": "passed"
},
"batch_relax": {
"log": "",
"state": "passed"
},
"beta_strand_homodimer": {
"log": "",
"state": "passed"
},
"bin_initialization": {
"log": "",
"state": "passed"
},
"bin_perturbation": {
"log": "",
"state": "passed"
},
"binselector": {
"log": "",
"state": "passed"
},
"binselector_probins": {
"log": "",
"state": "passed"
},
"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"
},
"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"
},
"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"
},
"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": {
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},
"hotspot_graft": {
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},
"hotspot_hashing": {
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},
"hotspot_stub_constraints": {
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},
"hshash_utils": {
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},
"hts_io": {
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},
"hybridization": {
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},
"hydrate": {
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},
"hydrate_relax": {
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},
"identify_cdr_clusters": {
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},
"ig_dump": {
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},
"include_cc_check": {
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},
"interaction_graph_summary_metric": {
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},
"interface_energy": {
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},
"inv_kin_lig_loop_design": {
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},
"iphold": {
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},
"jd2test_PDBIO": {
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},
"jd2test_PDBin_mmCIFout": {
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},
"jd2test_PDBin_mmCIFout_extra_data_separate": {
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},
"jd2test_mmCIFIO": {
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"ld_converter": {
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"ligand_database_io": {
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"ligand_dock_7cpa": {
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"ligand_dock_cholesterol": {
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"ligand_dock_ensemble": {
"log": "\n\nLogFile log\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: current variant for 80 CYS\ncore.conformation.Conformation: current variant for 112 CYS\ncore.conformation.Conformation: current variant for 80 CYD\ncore.conformation.Conformation: current variant for 112 CYD\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: current variant for 404 CYS\ncore.conformation.Conformation: current variant for 436 CYS\ncore.conformation.Conformation: current variant for 404 CYD\ncore.conformation.Conformation: current variant for 436 CYD\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: current variant for 727 CYS\ncore.conformation.Conformation: current variant for 759 CYS\ncore.conformation.Conformation: current variant for 727 CYD\ncore.conformation.Conformation: current variant for 759 CYD\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.conformation.Conformation: current variant for 1051 CYS\ncore.conformation.Conformation: current variant for 1083 CYS\ncore.conformation.Conformation: current variant for 1051 CYD\ncore.conformation.Conformation: current variant for 1083 CYD\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\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= 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= 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= 12.300 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= 23.637 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.455 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: current variant for 80 CYS\ncore.conformation.Conformation: current variant for 112 CYS\ncore.conformation.Conformation: current variant for 80 CYD\ncore.conformation.Conformation: current variant for 112 CYD\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: current variant for 404 CYS\ncore.conformation.Conformation: current variant for 436 CYS\ncore.conformation.Conformation: current variant for 404 CYD\ncore.conformation.Conformation: current variant for 436 CYD\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: current variant for 727 CYS\ncore.conformation.Conformation: current variant for 759 CYS\ncore.conformation.Conformation: current variant for 727 CYD\ncore.conformation.Conformation: current variant for 759 CYD\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.conformation.Conformation: current variant for 1051 CYS\ncore.conformation.Conformation: current variant for 1083 CYS\ncore.conformation.Conformation: current variant for 1051 CYD\ncore.conformation.Conformation: current variant for 1083 CYD\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= 104.297 chino= 2 position: 1212 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.925 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: current variant for 80 CYS\ncore.conformation.Conformation: current variant for 112 CYS\ncore.conformation.Conformation: current variant for 80 CYD\ncore.conformation.Conformation: current variant for 112 CYD\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: current variant for 404 CYS\ncore.conformation.Conformation: current variant for 436 CYS\ncore.conformation.Conformation: current variant for 404 CYD\ncore.conformation.Conformation: current variant for 436 CYD\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: current variant for 727 CYS\ncore.conformation.Conformation: current variant for 759 CYS\ncore.conformation.Conformation: current variant for 727 CYD\ncore.conformation.Conformation: current variant for 759 CYD\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.conformation.Conformation: current variant for 1051 CYS\ncore.conformation.Conformation: current variant for 1083 CYS\ncore.conformation.Conformation: current variant for 1051 CYD\ncore.conformation.Conformation: current variant for 1083 CYD\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: -2295.09\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= 118.483 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= 12.300 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= 23.637 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.455 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: 9069c2a792b226458e55c5c962ae881651f75bae 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: 55aca988ae526274cff9003ad667907c15142e28 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: 6917cd8669f05774c737374919c06850c1253019 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: bbc3371166ef0eb860136ed1e8a5de810dcd8d05 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: d914319c87f70d8654c8358b1525a44e0f04f3e8 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: 082f5cbe92cdb5ed9ccac4071fc4b1465b0f5338 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\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.pack_rotamers: built 3119 rotamers at 56 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMFIETEATIGYQSLGSIVDAFLICZ, best_energy: -222.232\nHighResDocker Pose Score For B is -3743.64\nAdjusted Current Score is-3742.64\nScore Delta is-60.9987\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 3753 rotamers at 60 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: WTTIVMTETETTIGLLQSVLGSNRFITYTVAWFMFIETEATIGYQSLGSIVDAFLIGCMZ, best_energy: -243.387\nHighResDocker Pose Score For C is -3739.11\nAdjusted Current Score is-3738.61\nScore Delta is-74.7737\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 3482 rotamers at 58 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMWFIETEATIGYFQSLGSIVDAFLICZ, best_energy: -231.448\nHighResDocker Pose Score For D is -3708.82\nAdjusted Current Score is-3708.82\nScore Delta is-26.2452\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 1 is -1core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nHighResDocker Pose Score For B is -3750.47\nAdjusted Current Score is-3750.47\nScore Delta is-6.83485\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nHighResDocker Pose Score For C is -3737.43\nAdjusted Current Score is-3737.43\nScore Delta is1.68003\nrejected\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nHighResDocker Pose Score For D is -3723.94\nAdjusted Current Score is-3723.94\nScore Delta is-15.1219\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 2 is -1core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nHighResDocker Pose Score For B is -3748.88\nAdjusted Current Score is-3748.88\nScore Delta is1.59644\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nHighResDocker Pose Score For C is -3739.89\nAdjusted Current Score is-3739.89\nScore Delta is-0.784408\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nHighResDocker Pose Score For D is -3727.31\nAdjusted Current Score is-3727.31\nScore Delta is-3.37012\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 3 is -1core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.pack_rotamers: built 2771 rotamers at 50 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTIMTTETTILQSVLGSIVNFTYVAWFMFITEATIFQSILGSIVDAFLIZ, best_energy: -241.393\nHighResDocker Pose Score For B is -3748.36\nAdjusted Current Score is-3748.36\nScore Delta is0.51642\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\ncore.pack.pack_rotamers: built 3198 rotamers at 51 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTETTLLQSVLGSINRLIFILTYTVAWFMFITEATIFQSILGSIVDFLICZ, best_energy: -237.331\nHighResDocker Pose Score For C is -3740.1\nAdjusted Current Score is-3740.1\nScore Delta is-0.210941\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 2492 rotamers at 51 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: WRLTLLIQSVLGSIRNLIFILTYTVAWFMFITEATIFQSILGSIVDFLICZ, best_energy: -222.11\nHighResDocker Pose Score For D is -3725.74\nAdjusted Current Score is-3725.74\nScore Delta is1.57161\nrejected\nCorrelation For Cycle 4 is -1core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nHighResDocker Pose Score For B is -3749.4\nAdjusted Current Score is-3749.4\nScore Delta is-1.03455\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nHighResDocker Pose Score For C is -3737.02\nAdjusted Current Score is-3737.02\nScore Delta is3.08337\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nHighResDocker Pose Score For D is -3725.45\nAdjusted Current Score is-3725.45\nScore Delta is1.86129\nMonte Carlo Accepted\nCorrelation For Cycle 5 is -1core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nHighResDocker Pose Score For B is -3750.07\nAdjusted Current Score is-3750.07\nScore Delta is-0.672643\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nHighResDocker Pose Score For C is -3738.27\nAdjusted Current Score is-3738.27\nScore Delta is-1.25349\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nHighResDocker Pose Score For D is -3722.06\nAdjusted Current Score is-3722.06\nScore Delta is3.39851\nrejected\nCorrelation For Cycle 6 is -\n",
"state": "script failed"
},
"ligand_dock_grid": {
"log": "",
"state": "passed"
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"ligand_dock_script": {
"log": "",
"state": "passed"
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"ligand_motif_design": {
"log": "",
"state": "passed"
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"ligand_water_docking": {
"log": "",
"state": "passed"
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"longest_continuous_polar_segment_filter": {
"log": "",
"state": "passed"
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"loop_creation": {
"log": "",
"state": "passed"
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"loop_grower_N_term_symm": {
"log": "",
"state": "passed"
},
"loop_hash": {
"log": "",
"state": "passed"
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"loop_modeling": {
"log": "",
"state": "passed"
},
"make_and_perturb_bundle_multirepeat": {
"log": "",
"state": "passed"
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"make_exemplar": {
"log": "",
"state": "passed"
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"make_mainchain_potential": {
"log": "",
"state": "passed"
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"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"
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"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"
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"membrane_abinitio": {
"log": "",
"state": "passed"
},
"metal_setup": {
"log": "",
"state": "passed"
},
"metalloprotein_abrelax": {
"log": "",
"state": "passed"
},
"metalloprotein_broker": {
"log": "",
"state": "passed"
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"metropolis_hastings": {
"log": "",
"state": "passed"
},
"mf_fixbb_des": {
"log": "",
"state": "passed"
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"mf_fixbb_sc": {
"log": "",
"state": "passed"
},
"mf_flexbb_sc": {
"log": "",
"state": "passed"
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"mg_modeler": {
"log": "",
"state": "passed"
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"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"
},
"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"
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"motif_extraction": {
"log": "",
"state": "passed"
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"motif_score_filter": {
"log": "",
"state": "passed"
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"mp_dock": {
"log": "",
"state": "passed"
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"mp_dock_prepack": {
"log": "",
"state": "passed"
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"mp_dock_setup": {
"log": "",
"state": "passed"
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"mp_domain_assembly": {
"log": "",
"state": "passed"
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"mp_domain_assembly_FtsQ": {
"log": "",
"state": "passed"
},
"mp_find_interface": {
"log": "",
"state": "passed"
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"mp_interface_statistics": {
"log": "",
"state": "passed"
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"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"
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"mp_quick_relax_ref2015_memb": {
"log": "",
"state": "passed"
},
"mp_range_relax": {
"log": "",
"state": "passed"
},
"mp_relax": {
"log": "",
"state": "passed"
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"mp_score_jd2": {
"log": "",
"state": "passed"
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"mp_span_ang_ref2015_memb": {
"log": "",
"state": "passed"
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"mp_span_from_pdb": {
"log": "",
"state": "passed"
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"mp_symdock": {
"log": "",
"state": "passed"
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"mp_symmetry_load": {
"log": "",
"state": "passed"
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"mp_transform": {
"log": "",
"state": "passed"
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"mp_transform_optimize": {
"log": "",
"state": "passed"
},
"mp_vis_emb": {
"log": "",
"state": "passed"
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"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"
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"multistage_rosetta_scripts": {
"log": "",
"state": "passed"
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"multistage_rosetta_scripts_clustering": {
"log": "",
"state": "passed"
},
"multithreaded_fastdesign": {
"log": "",
"state": "passed"
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"multithreaded_fixbb": {
"log": "",
"state": "passed"
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"multithreaded_interaction_graph_accuracy": {
"log": "",
"state": "passed"
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"multithreaded_interaction_graph_accuracy_symm": {
"log": "",
"state": "passed"
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"multithreaded_packrotamersmover": {
"log": "",
"state": "passed"
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"mutate": {
"log": "",
"state": "passed"
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"ncaa_fixbb": {
"log": "",
"state": "passed"
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"ncbb_packer_palette": {
"log": "",
"state": "passed"
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"netcharge_design": {
"log": "",
"state": "passed"
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"netcharge_design_symm": {
"log": "",
"state": "passed"
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"next_generation_KIC": {
"log": "",
"state": "passed"
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"noe_assignment": {
"log": "",
"state": "passed"
},
"non-canonical_connectivities": {
"log": "",
"state": "passed"
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"nonideal_rtmin": {
"log": "",
"state": "passed"
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"nucleobase_sample_around": {
"log": "",
"state": "passed"
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"number_of_residuetypes": {
"log": "",
"state": "passed"
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"oligourea_design": {
"log": "",
"state": "passed"
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"oligourea_predict": {
"log": "",
"state": "passed"
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"oop_create": {
"log": "",
"state": "passed"
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"oop_design": {
"log": "",
"state": "passed"
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"oop_dock_design": {
"log": "",
"state": "passed"
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"orbitals": {
"log": "",
"state": "passed"
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"output_schema": {
"log": "",
"state": "passed"
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"pH_mode": {
"log": "",
"state": "passed"
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"pepspec_anchor_dock": {
"log": "",
"state": "passed"
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"peptiderive": {
"log": "",
"state": "passed"
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"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"
},
"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"
},
"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"
},
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"log": "",
"state": "passed"
},
"simple_cycpep_predict_octahedral_metal": {
"log": "",
"state": "passed"
},
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"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": "\n\nLogFile log\ncore.init: command: ROSETTA/source/bin/simple_cycpep_predict.default.linuxgccaddsan -in:path:database_cache_dir ROSETTA/.database-binaries/ubuntugccaddsan @flags -database ROSETTA/database -run:constant_seed -nodelay -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\napps.public.cyclic_peptide.simple_cycpep_predict: Starting simple_cycpep_predict.cc\napps.public.cyclic_peptide.simple_cycpep_predict: Application created 16 September 2015 by Vikram K. Mulligan, Ph.D., Baker laboratory.\napps.public.cyclic_peptide.simple_cycpep_predict: For questions, contact vmullig@uw.edu.\napps.public.cyclic_peptide.simple_cycpep_predict: \ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015\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/hbonds/ref2015_params/HBPoly1D.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBFadeIntervals.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBEval.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/DonStrength.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/AccStrength.csv\nbasic.io.database: Database file opened: scoring/score_functions/rama/fd/all.ramaProb\nbasic.io.database: Database file opened: scoring/score_functions/rama/fd/prepro.ramaProb\nbasic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.all.txt\nbasic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.gly.txt\nbasic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.pro.txt\nbasic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.valile.txt\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\ncore.scoring.P_AA: shapovalov_lib::shap_p_aa_pp_smooth_level of 1( aka low_smooth ) got activated.\nbasic.io.database: Database file opened: scoring/score_functions/P_AA_pp/shapovalov/10deg/kappa131/a20.prop\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Parsed square pyramidal metal setup where res1=5, res2=10, res3=15, res4=20, res5=25, metal=Ni2\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Opened inputs/seq.txt for read.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Parsing \"GLY GLY GLY GLY ASP GLY GLY GLY GLY DHIS GLY GLY GLY GLY HIS GLY GLY GLY GLY DASP GLY GLY GLY GLY HIS GLY GLY GLY GLY GLY\".\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Parsed the following sequence:\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: GLY, GLY, GLY, GLY, ASP, GLY, GLY, GLY, GLY, DHIS, GLY, GLY, GLY, GLY, HIS, GLY, GLY, GLY, GLY, DASP, GLY, GLY, GLY, GLY, HIS, GLY, GLY, GLY, GLY, GLY.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Importing native structure from inputs/native.pdb.\ncore.import_pose.import_pose: File 'inputs/native.pdb' automatically determined to be of type PDB\ncore.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue DHIS:CtermProteinFull 30\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Improrting native structure from inputs/native.pdb.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Stripping termini from native structure.\ncore.chemical.AtomICoor: [ WARNING ] IcoorAtomID::atom_id(): Cannot get atom_id for POLYMER_LOWER of residue GLY 1. Returning BOGUS ID instead.\ncore.conformation.Residue: [ WARNING ] missing an atom: 1 H that depends on a nonexistent polymer connection! \ncore.conformation.Residue: [ WARNING ] --> generating it using idealized coordinates.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Removed lower terminus type from first residue.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Removed upper terminus type from last residue.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Setting up terminal bond for the native pose between residue 1, atom N and residue 30, atom C .\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Circularly shifted residue list by 0. New list is: GLY, GLY, GLY, GLY, ASP, GLY, GLY, GLY, GLY, DHIS, GLY, GLY, GLY, GLY, HIS, GLY, GLY, GLY, GLY, DASP, GLY, GLY, GLY, GLY, HIS, GLY, GLY, GLY, GLY, GLY\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Building sequence GLY GLY GLY GLY ASP GLY GLY GLY GLY DHIS GLY GLY GLY GLY HIS GLY GLY GLY GLY DASP GLY GLY GLY GLY HIS GLY GLY GLY GLY GLY.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Build successful.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Setting up terminal bond between residue 1, atom N and residue 30, atom C .\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Setting up cutpoint variants.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Setting up cyclic constraints.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: The following four atoms define the terminal bond:\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1.\tRes=30\tAtom= CA \nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2.\tRes=30\tAtom= C \nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3.\tRes=1\tAtom= N \nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4.\tRes=1\tAtom= CA \nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Finished setting up constraints.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Randomizing mainchain torsions.\ncore.scoring.ramachandran: shapovalov_lib::shap_rama_smooth_level of 4( aka highest_smooth ) got activated.\nbasic.io.database: Database file opened: scoring/score_functions/rama/shapovalov/kappa25/all.ramaProb\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Performing GeneralizedKIC closure of loop.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Setting up terminal bond between residue 1, atom N and residue 30, atom C .\nprotocols.relax.RelaxScriptManager: Reading relax scripts list from database.\nprotocols.relax.RelaxScriptManager: Looking for MonomerRelax2019.txt\nprotocols.relax.RelaxScriptManager: ================== Reading script file: ROSETTA/database/sampling/relax_scripts/MonomerRelax2019.txt ==================\nprotocols.relax.RelaxScriptManager: repeat %%nrepeats%%\nprotocols.relax.RelaxScriptManager: coord_cst_weight 1.0\nprotocols.relax.RelaxScriptManager: scale:fa_rep 0.040\nprotocols.relax.RelaxScriptManager: repack\nprotocols.relax.RelaxScriptManager: scale:fa_rep 0.051\nprotocols.relax.RelaxScriptManager: min 0.01\nprotocols.relax.RelaxScriptManager: coord_cst_weight 0.5\nprotocols.relax.RelaxScriptManager: scale:fa_rep 0.265\nprotocols.relax.RelaxScriptManager: repack\nprotocols.relax.RelaxScriptManager: scale:fa_rep 0.280\nprotocols.relax.RelaxScriptManager: min 0.01\nprotocols.relax.RelaxScriptManager: coord_cst_weight 0.0\nprotocols.relax.RelaxScriptManager: scale:fa_rep 0.559\nprotocols.relax.RelaxScriptManager: repack\nprotocols.relax.RelaxScriptManager: scale:fa_rep 0.581\nprotocols.relax.RelaxScriptManager: min 0.01\nprotocols.relax.RelaxScriptManager: coord_cst_weight 0.0\nprotocols.relax.RelaxScriptManager: scale:fa_rep 1\nprotocols.relax.RelaxScriptManager: repack\nprotocols.relax.RelaxScriptManager: min 0.00001\nprotocols.relax.RelaxScriptManager: accept_to_best\nprotocols.relax.RelaxScriptManager: endrepeat\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 4.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER CrosslinkerMover - square_pyramidal_metal_link_1=======================\nprotocols.cyclic_peptide.CrosslinkerMover: Sidechain distance filter PASSED.\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\nbasic.io.database: Database file opened: scoring/score_functions/elec_cp_reps.dat\ncore.scoring.elec.util: Read 40 countpair representative atoms\ncore.pack.dunbrack.RotamerLibrary: shapovalov_lib_fixes_enable option is true.\nprotocols.relax.FastRelax: CMD: repeat 3.50967e+06 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 3.50967e+06 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 3.50684e+06 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 97 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 76878.8\nprotocols.relax.FastRelax: CMD: repack 76895.5 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 76896.8 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 7879.21 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7879.21 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7934.88 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 71 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7916.64\nprotocols.relax.FastRelax: CMD: repack 7934.88 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7938.78 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 7938.5 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7938.5 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8010.41 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 63 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7990.01\nprotocols.relax.FastRelax: CMD: repack 8010.41 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8016.08 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 8015.56 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8015.56 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8122.22 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 54 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 8097.74\nprotocols.relax.FastRelax: CMD: repack 8122.22 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 8121.12 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 8121.12 8121.12 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 8121.12 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 8121.12 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.relax.FastRelax: CMD: repeat 8121.12 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8121.12 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7881.15 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 97 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7864.58\nprotocols.relax.FastRelax: CMD: repack 7881.15 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7883.9 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 7879.26 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7879.26 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7934.86 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 71 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7916.64\nprotocols.relax.FastRelax: CMD: repack 7934.86 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7938.76 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 7938.51 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7938.51 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8010.33 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 63 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7989.93\nprotocols.relax.FastRelax: CMD: repack 8010.33 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8015.99 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 8015.6 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8015.6 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8122.3 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 54 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 8098.59\nprotocols.relax.FastRelax: CMD: repack 8122.3 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 8121.11 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 8121.11 8121.11 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 8121.11 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 8121.11 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.relax.FastRelax: CMD: repeat 8121.11 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8121.11 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7881.3 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 97 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7864.7\nprotocols.relax.FastRelax: CMD: repack 7881.3 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7884.05 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 7879.21 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7879.21 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7934.87 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 71 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7916.46\nprotocols.relax.FastRelax: CMD: repack 7934.87 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7938.77 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 7938.52 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7938.52 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8010.42 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 63 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7990.03\nprotocols.relax.FastRelax: CMD: repack 8010.42 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8016.09 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 8015.53 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8015.53 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8122.13 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 54 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 8098.52\nprotocols.relax.FastRelax: CMD: repack 8122.13 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 8121.12 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 8121.12 8121.12 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 8121.12 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 8121.12 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\nprotocols.cyclic_peptide.crosslinker.CrosslinkerMoverHelper: Constraint energy for crosslinked pose is 7813.97. Filter passes.\nprotocols.cyclic_peptide.CrosslinkerMover: Linker constraints filter PASSED.\nprotocols.cyclic_peptide.CrosslinkerMover: CrosslinkerMover reports SUCCESS. Updating pose.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\nprotocols.relax.FastRelax: CMD: repeat 8121.12 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8121.12 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7881.24 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 122 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 7881.2\nprotocols.relax.FastRelax: CMD: repack 7881.24 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7883.99 0 0 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.96046e-08 Deriv= -4580.54 Finite Diff= 6104.27\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.86443e-09 Deriv= -74306.2 Finite Diff= 11196.9\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.53221e-09 Deriv= -19808.9 Finite Diff= 4997.58\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.85551e-09 Deriv= -31471.8 Finite Diff= 1378.28\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.54224e-09 Deriv= -104495 Finite Diff= 9406.44\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.59074e-09 Deriv= -8534.05 Finite Diff= 1672.83\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.66377e-09 Deriv= -57071.9 Finite Diff= 12757.3\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.04161e-09 Deriv= -4334.81 Finite Diff= 315.19\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.26215e-07 Deriv= -3653.94 Finite Diff= -295.819\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#100\nprotocols.relax.FastRelax: CMD: min 1232.68 1.83901 1.83901 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1232.68 1.83901 1.83901 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1327.82 1.83901 1.83901 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 125 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1327.18\nprotocols.relax.FastRelax: CMD: repack 1327.82 1.83901 1.83901 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1334.49 1.83901 1.83901 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -89164.4 Finite Diff= 4738.86\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.6742e-09 Deriv= -15383.6 Finite Diff= 3305.04\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.30907e-09 Deriv= -11588.4 Finite Diff= 2685.09\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.29335e-09 Deriv= -9890.33 Finite Diff= 1921.3\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.25803e-09 Deriv= -41435.8 Finite Diff= 10562.3\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.45585e-09 Deriv= -2750.77 Finite Diff= 1417.75\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.98966e-09 Deriv= -7939.14 Finite Diff= 1527.32\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.87567e-09 Deriv= -7155.18 Finite Diff= 1258.42\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.07587e-09 Deriv= -18742.9 Finite Diff= 3311.76\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.10673e-09 Deriv= -1951.97 Finite Diff= 725.811\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.67166e-07 Deriv= -2082.97 Finite Diff= -195.334\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#68\nprotocols.relax.FastRelax: CMD: min 1324.97 1.84475 1.84475 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1324.97 1.84475 1.84475 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1437.84 1.84475 1.84475 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 108 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1436.86\nprotocols.relax.FastRelax: CMD: repack 1437.84 1.84475 1.84475 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1446.73 1.84475 1.84475 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -44748.6 Finite Diff= 3915.44\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.27168e-10 Deriv= -12332.9 Finite Diff= -736.727\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.55436e-09 Deriv= -15284.8 Finite Diff= 2347.86\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.11495e-09 Deriv= -5167.02 Finite Diff= 1838.22\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.05163e-09 Deriv= -8517.99 Finite Diff= 915.956\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.40262e-09 Deriv= -26160.8 Finite Diff= 5918.9\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.98715e-09 Deriv= -729666 Finite Diff= 70034.3\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.78331e-07 Deriv= -1830.31 Finite Diff= 14.673\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#55\nprotocols.relax.FastRelax: CMD: min 1432.04 1.86232 1.86232 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1432.04 1.86232 1.86232 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1579.96 1.86232 1.86232 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 106 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1578.9\nprotocols.relax.FastRelax: CMD: repack 1579.96 1.86232 1.86232 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -156178 Finite Diff= 20681\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.62741e-09 Deriv= -4013.31 Finite Diff= 563.657\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.78541e-09 Deriv= -4265.87 Finite Diff= -255.729\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.53267e-09 Deriv= -10099.1 Finite Diff= -948.225\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.52939e-09 Deriv= -35435.9 Finite Diff= 2120.46\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.61607e-09 Deriv= -253865 Finite Diff= 36873.2\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.97056e-10 Deriv= -5464.85 Finite Diff= -169.113\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.13913e-09 Deriv= -7350.54 Finite Diff= 688.188\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.62054e-14 Deriv= -161289 Finite Diff= 6790.86\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.7447e-07 Deriv= -1912.23 Finite Diff= -64.5826\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#73\nprotocols.relax.FastRelax: CMD: min 1556.96 1.89476 1.89476 0.55\nprotocols.relax.FastRelax: MRP: 0 1556.96 1556.96 1.89476 1.89476 \nprotocols.relax.FastRelax: CMD: accept_to_best 1556.96 1.89476 1.89476 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1556.96 1.89476 1.89476 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1556.96 1.89476 1.89476 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1276.1 1.89476 1.89476 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 135 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1273.04\nprotocols.relax.FastRelax: CMD: repack 1276.1 1.89476 1.89476 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1279.32 1.89476 1.89476 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.72529e-09 Deriv= -3361.79 Finite Diff= 351.972\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.29949e-08 Deriv= -137.333 Finite Diff= 2.9933\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.40312e-09 Deriv= -12831.9 Finite Diff= 2002.58\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.18288e-12 Deriv= -46338.5 Finite Diff= -2948.91\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.89684e-08 Deriv= -9334.12 Finite Diff= 866.664\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#114\nprotocols.relax.FastRelax: CMD: min 1130.08 1.92594 1.92594 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1130.08 1.92594 1.92594 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1261.23 1.92594 1.92594 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 129 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1259.41\nprotocols.relax.FastRelax: CMD: repack 1261.23 1.92594 1.92594 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1270.42 1.92594 1.92594 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -60452.1 Finite Diff= 10926.6\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.96173e-09 Deriv= -334396 Finite Diff= 15840.2\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.93191e-09 Deriv= -17097.3 Finite Diff= 727.494\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.21331e-08 Deriv= -8628.67 Finite Diff= -689.73\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#20\nprotocols.relax.FastRelax: CMD: min 1266.92 1.9291 1.9291 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1266.92 1.9291 1.9291 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1433.93 1.9291 1.9291 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 124 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1432.1\nprotocols.relax.FastRelax: CMD: repack 1433.93 1.9291 1.9291 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1447.09 1.9291 1.9291 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.31323e-10 Deriv= -1176.08 Finite Diff= -48.6687\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.22688e-07 Deriv= -3867 Finite Diff= -112.076\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#72\nprotocols.relax.FastRelax: CMD: min 1306.75 1.99441 1.99441 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1306.75 1.99441 1.99441 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1399.03 1.99441 1.99441 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 111 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1397.45\nprotocols.relax.FastRelax: CMD: repack 1399.03 1.99441 1.99441 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -285596 Finite Diff= 6257.75\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.00526e-09 Deriv= -319891 Finite Diff= 29715.9\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.09521e-07 Deriv= -4852.71 Finite Diff= -476.145\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#12\nprotocols.relax.FastRelax: CMD: min 1397.73 1.99431 1.99431 0.55\nprotocols.relax.FastRelax: MRP: 1 1397.73 1397.73 1.99431 1.99431 \nprotocols.relax.FastRelax: CMD: accept_to_best 1397.73 1.99431 1.99431 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1397.73 1.99431 1.99431 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1397.73 1.99431 1.99431 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1192.96 1.99431 1.99431 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 132 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1191.28\nprotocols.relax.FastRelax: CMD: repack 1192.96 1.99431 1.99431 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1195.31 1.99431 1.99431 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -152002 Finite Diff= 16220.9\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.48288e-09 Deriv= -515471 Finite Diff= 36392.1\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.09378e-09 Deriv= -221947 Finite Diff= 10256.2\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.01806e-07 Deriv= -5616.12 Finite Diff= 1586.83\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#16\nprotocols.relax.FastRelax: CMD: min 1188.8 1.98741 1.98741 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1188.8 1.98741 1.98741 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1238.69 1.98741 1.98741 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 121 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1237.08\nprotocols.relax.FastRelax: CMD: repack 1238.69 1.98741 1.98741 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1242.18 1.98741 1.98741 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -5282.1 Finite Diff= 441.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.04975e-07 Deriv= -5282.1 Finite Diff= 441.567\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\nprotocols.relax.FastRelax: CMD: min 1242.18 1.98741 1.98741 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1242.18 1.98741 1.98741 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1307.22 1.98741 1.98741 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 118 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1305.24\nprotocols.relax.FastRelax: CMD: repack 1307.22 1.98741 1.98741 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1312.35 1.98741 1.98741 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -46324.4 Finite Diff= 8918.45\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.78313e-09 Deriv= -236937 Finite Diff= 41439\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.85321e-08 Deriv= -5995.49 Finite Diff= 362.646\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#10\nprotocols.relax.FastRelax: CMD: min 1311.69 1.98632 1.98632 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1311.69 1.98632 1.98632 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1406.19 1.98632 1.98632 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 109 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1403.32\nprotocols.relax.FastRelax: CMD: repack 1406.19 1.98632 1.98632 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -511876 Finite Diff= 45440.4\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.75335e-09 Deriv= -81496.4 Finite Diff= 7105.49\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.21494e-07 Deriv= -3943.41 Finite Diff= 308.589\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#11\nprotocols.relax.FastRelax: CMD: min 1405.68 1.9865 1.9865 0.55\nprotocols.relax.FastRelax: MRP: 2 1405.68 1397.73 1.99431 1.99431 \nprotocols.relax.FastRelax: CMD: accept_to_best 1405.68 1.9865 1.9865 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1405.68 1.9865 1.9865 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is not s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 10.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is not s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 10.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is not s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 18.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER CrosslinkerMover - square_pyramidal_metal_link_1=======================\nprotocols.cyclic_peptide.CrosslinkerMover: Sidechain distance filter PASSED.\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\nprotocols.relax.FastRelax: CMD: repeat 2.77015e+06 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 2.77015e+06 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2.76636e+06 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 110 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 215005\nprotocols.relax.FastRelax: CMD: repack 214988 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 215008 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 7270.09 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7270.09 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7462.71 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 99 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7477.06\nprotocols.relax.FastRelax: CMD: repack 7462.71 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7476.21 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 7475.15 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7475.15 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7723.72 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 93 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7735.14\nprotocols.relax.FastRelax: CMD: repack 7723.72 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7743.32 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 7741.44 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7741.44 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8109.55 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 71 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 8116.33\nprotocols.relax.FastRelax: CMD: repack 8109.55 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 8097.1 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 8097.1 8097.1 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 8097.1 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 8097.1 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.relax.FastRelax: CMD: repeat 8097.1 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8097.1 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7278.85 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 110 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7294.54\nprotocols.relax.FastRelax: CMD: repack 7278.85 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7288.22 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 7270.3 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7270.3 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7460.52 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 99 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7475.24\nprotocols.relax.FastRelax: CMD: repack 7460.52 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7473.85 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 7472.91 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7472.91 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7718.62 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 93 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7730.09\nprotocols.relax.FastRelax: CMD: repack 7718.62 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7737.99 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 7736.31 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7736.31 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8100.62 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 71 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 8107.43\nprotocols.relax.FastRelax: CMD: repack 8100.62 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 8097.1 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 8097.1 8097.1 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 8097.1 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 8097.1 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.relax.FastRelax: CMD: repeat 8097.1 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8097.1 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7278.75 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 110 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7295.67\nprotocols.relax.FastRelax: CMD: repack 7278.75 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7288.13 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 7270.3 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7270.3 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7460.52 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 99 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7475.06\nprotocols.relax.FastRelax: CMD: repack 7460.52 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7473.85 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 7472.91 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7472.91 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7718.62 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 93 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 7729.36\nprotocols.relax.FastRelax: CMD: repack 7718.62 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7737.99 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 7736.31 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 7736.31 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 8100.62 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 71 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 8108.03\nprotocols.relax.FastRelax: CMD: repack 8100.62 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 8097.1 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 8097.1 8097.1 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 8097.1 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 8097.1 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\nprotocols.cyclic_peptide.crosslinker.CrosslinkerMoverHelper: Constraint energy for crosslinked pose is 7283.91. Filter passes.\nprotocols.cyclic_peptide.CrosslinkerMover: Linker constraints filter PASSED.\nprotocols.cyclic_peptide.CrosslinkerMover: CrosslinkerMover reports SUCCESS. Updating pose.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\nprotocols.relax.FastRelax: CMD: repeat 8097.1 1.57973 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 8097.1 1.57973 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7278.75 1.57973 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 135 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 7279.88\nprotocols.relax.FastRelax: CMD: repack 7278.75 1.57973 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 7288.13 1.57973 0 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.96046e-10 Deriv= -1025.88 Finite Diff= -31.8481\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.56806e-08 Deriv= -313.759 Finite Diff= -21.2618\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.81028e-09 Deriv= -8732.81 Finite Diff= 1244.8\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.77645e-09 Deriv= -2198.83 Finite Diff= 317.231\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.57507e-11 Deriv= -67012.2 Finite Diff= -2589.63\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.65336e-09 Deriv= -63499.4 Finite Diff= 2591.29\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.56227e-09 Deriv= -167826 Finite Diff= 9283.74\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.79048e-07 Deriv= -1815.68 Finite Diff= -106.872\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#174\nprotocols.relax.FastRelax: CMD: min 1813.99 3.36873 3.06183 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1813.99 3.36873 3.06183 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 3014.28 3.36873 3.06183 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 83 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 3013.88\nprotocols.relax.FastRelax: CMD: repack 3014.28 3.36873 3.06183 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 3098.41 3.36873 3.06183 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -6.01384e+08 Finite Diff= 1.24848e+08\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.65663e-09 Deriv= -864.359 Finite Diff= 299.176\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.82353e-09 Deriv= -3985.61 Finite Diff= 665.762\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.69534e-09 Deriv= -12327.2 Finite Diff= 1191.31\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.17456e-09 Deriv= -37777 Finite Diff= 6410.98\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.34563e-09 Deriv= -4756.24 Finite Diff= 768.036\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.85996e-07 Deriv= -1682.57 Finite Diff= -59.7016\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#79\nprotocols.relax.FastRelax: CMD: min 1937.96 2.96623 2.48931 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1937.96 2.96623 2.48931 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2254.25 2.96623 2.48931 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 87 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 2254.59\nprotocols.relax.FastRelax: CMD: repack 2254.25 2.96623 2.48931 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2279.19 2.96623 2.48931 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -37027.9 Finite Diff= 1242.58\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.25242e-09 Deriv= -23085.9 Finite Diff= 2328.59\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.88988e-09 Deriv= -28616.1 Finite Diff= 1962.1\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.0814e-09 Deriv= -16143.8 Finite Diff= 1205.04\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.50956e-07 Deriv= -2554.34 Finite Diff= -190.705\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#168\nprotocols.relax.FastRelax: CMD: min 2095.17 2.97952 2.41616 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 2095.17 2.97952 2.41616 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2379.78 2.97952 2.41616 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 88 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 2379.02\nprotocols.relax.FastRelax: CMD: repack 2379.78 2.97952 2.41616 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -1447.22 Finite Diff= 154.708\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.54478e-09 Deriv= -54995.9 Finite Diff= 358.197\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.12479e-09 Deriv= -6312 Finite Diff= 388.218\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.72414e-09 Deriv= -42777.1 Finite Diff= 1495.78\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.97527e-07 Deriv= -657.548 Finite Diff= -50.2457\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#39\nprotocols.relax.FastRelax: CMD: min 2347.3 2.92547 2.36394 0.55\nprotocols.relax.FastRelax: MRP: 0 2347.3 2347.3 2.92547 2.36394 \nprotocols.relax.FastRelax: CMD: accept_to_best 2347.3 2.92547 2.36394 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 2347.3 2.92547 2.36394 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 2347.3 2.92547 2.36394 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1833.87 2.92547 2.36394 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 129 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1833.69\nprotocols.relax.FastRelax: CMD: repack 1833.87 2.92547 2.36394 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1839.75 2.92547 2.36394 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.38419e-07 Deriv= -23.0916 Finite Diff= 0.462414\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.21452e-09 Deriv= -3680.38 Finite Diff= 223.174\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.0293e-07 Deriv= -5494.09 Finite Diff= -305.736\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#83\nprotocols.relax.FastRelax: CMD: min 1556.93 3.08095 2.59699 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1556.93 3.08095 2.59699 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1965.58 3.08095 2.59699 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 83 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1965.42\nprotocols.relax.FastRelax: CMD: repack 1965.58 3.08095 2.59699 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1994.22 3.08095 2.59699 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.05176e-07 Deriv= -139.923 Finite Diff= -1.18151\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.50041e-09 Deriv= -14864.6 Finite Diff= 1770.87\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.02972e-07 Deriv= -1412.89 Finite Diff= 484.614\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#43\nprotocols.relax.FastRelax: CMD: min 1818.51 3.00803 2.49234 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1818.51 3.00803 2.49234 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2057.65 3.00803 2.49234 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 88 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 2058.03\nprotocols.relax.FastRelax: CMD: repack 2057.65 3.00803 2.49234 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2076.51 3.00803 2.49234 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -3139.11 Finite Diff= 381.614\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.40913e-09 Deriv= -5069.28 Finite Diff= 386.316\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.26429e-09 Deriv= -17024.3 Finite Diff= 1862.34\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.29017e-09 Deriv= -19780.2 Finite Diff= 702.572\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.75797e-09 Deriv= -36486.8 Finite Diff= 3363.18\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.13235e-07 Deriv= -593.252 Finite Diff= 169.109\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#33\nprotocols.relax.FastRelax: CMD: min 2059 2.96963 2.45095 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 2059 2.96963 2.45095 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2352.55 2.96963 2.45095 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 86 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 2352.92\nprotocols.relax.FastRelax: CMD: repack 2352.55 2.96963 2.45095 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.19209e-09 Deriv= -394.331 Finite Diff= -1.33286\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.17952e-10 Deriv= -2107.5 Finite Diff= -160.921\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.75249e-11 Deriv= -1609.97 Finite Diff= -125.417\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.05845e-09 Deriv= -1852.78 Finite Diff= 202.86\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.90773e-09 Deriv= -3920.95 Finite Diff= 274.053\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.22713e-09 Deriv= -17480 Finite Diff= 1008.99\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.03538e-07 Deriv= -357.446 Finite Diff= -29.1656\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#78\nprotocols.relax.FastRelax: CMD: min 2292.41 3.02309 2.50937 0.55\nprotocols.relax.FastRelax: MRP: 1 2292.41 2292.41 3.02309 2.50937 \nprotocols.relax.FastRelax: CMD: accept_to_best 2292.41 3.02309 2.50937 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 2292.41 3.02309 2.50937 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 2292.41 3.02309 2.50937 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1817.29 3.02309 2.50937 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 127 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1817.25\nprotocols.relax.FastRelax: CMD: repack 1817.29 3.02309 2.50937 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1822.73 3.02309 2.50937 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.38419e-07 Deriv= -192.95 Finite Diff= 103.566\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.38053e-09 Deriv= -1.73808e+06 Finite Diff= 165051\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.88647e-09 Deriv= -1589.51 Finite Diff= 616.165\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.10434e-09 Deriv= -8093.96 Finite Diff= 405.321\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.92309e-07 Deriv= -681.232 Finite Diff= 10.5201\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#52\nprotocols.relax.FastRelax: CMD: min 1586.39 3.20794 2.80892 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1586.39 3.20794 2.80892 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1947.43 3.20794 2.80892 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 89 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1947.21\nprotocols.relax.FastRelax: CMD: repack 1947.43 3.20794 2.80892 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1972.74 3.20794 2.80892 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -1300.56 Finite Diff= 283.997\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.70026e-09 Deriv= -17721.7 Finite Diff= 64.8908\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.15767e-09 Deriv= -14064.3 Finite Diff= -396.418\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.99551e-09 Deriv= -4536.67 Finite Diff= 322.342\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.19217e-09 Deriv= -4663.02 Finite Diff= 340.651\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.54775e-09 Deriv= -17417.6 Finite Diff= 866.112\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.73512e-07 Deriv= -1933.4 Finite Diff= -179.268\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#66\nprotocols.relax.FastRelax: CMD: min 1834.13 3.07319 2.59309 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1834.13 3.07319 2.59309 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2071.36 3.07319 2.59309 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 89 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 2071.56\nprotocols.relax.FastRelax: CMD: repack 2071.36 3.07319 2.59309 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2090.07 3.07319 2.59309 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -4.25825 Finite Diff= 0.155973\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.08651e-09 Deriv= -32762.8 Finite Diff= 4028.35\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.91908e-09 Deriv= -11708.6 Finite Diff= 1974.47\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.28982e-09 Deriv= -11860.1 Finite Diff= 1995.81\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.50013e-07 Deriv= -2586.57 Finite Diff= -254.534\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#95\nprotocols.relax.FastRelax: CMD: min 2066.01 3.04339 2.55887 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 2066.01 3.04339 2.55887 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2365.72 3.04339 2.55887 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 85 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 2366.01\nprotocols.relax.FastRelax: CMD: repack 2365.72 3.04339 2.55887 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.72529e-09 Deriv= -1169 Finite Diff= 223.962\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.72529e-09 Deriv= -7.71333 Finite Diff= 1.78784\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.83193e-09 Deriv= -72.7475 Finite Diff= 15.9514\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.23031e-09 Deriv= -144.765 Finite Diff= 44.516\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.88974e-09 Deriv= -47.5057 Finite Diff= 13.0158\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.16761e-09 Deriv= -215.711 Finite Diff= 8.6366\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.85117e-06 Deriv= -16.9858 Finite Diff= 4.54884\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1274\nprotocols.relax.FastRelax: CMD: min 1925.35 4.65209 4.45928 0.55\nprotocols.relax.FastRelax: MRP: 2 1925.35 1925.35 4.65209 4.45928 \nprotocols.relax.FastRelax: CMD: accept_to_best 1925.35 4.65209 4.45928 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1925.35 4.65209 4.45928 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is not s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 18.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is not s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 19.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER CrosslinkerMover - square_pyramidal_metal_link_1=======================\nprotocols.cyclic_peptide.CrosslinkerMover: Sidechain distance filter PASSED.\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\nprotocols.relax.FastRelax: CMD: repeat 2.27604e+06 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 2.27604e+06 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 2.27462e+06 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 94 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 316331\nprotocols.relax.FastRelax: CMD: repack 316349 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 316394 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 11835.5 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 11835.5 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 12981.4 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 64 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 12958.3\nprotocols.relax.FastRelax: CMD: repack 12981.4 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 13061.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 13060.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 13060.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 14552.1 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 56 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 14523.3\nprotocols.relax.FastRelax: CMD: repack 14552.1 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 14669.7 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 14667.9 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 14667.9 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 16902.5 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 53 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 16862.9\nprotocols.relax.FastRelax: CMD: repack 16902.5 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 16898.9 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 16898.9 16898.9 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 16898.9 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 16898.9 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.relax.FastRelax: CMD: repeat 16898.9 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 16898.9 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 11795.5 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 94 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 11777.3\nprotocols.relax.FastRelax: CMD: repack 11795.5 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 11853.9 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 11835.5 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 11835.5 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 12981.4 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 64 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 12958.3\nprotocols.relax.FastRelax: CMD: repack 12981.4 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 13061.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 13060.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 13060.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 14552.1 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 56 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 14522.6\nprotocols.relax.FastRelax: CMD: repack 14552.1 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 14669.7 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 14667.8 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 14667.8 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 16902.4 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 53 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 16862.4\nprotocols.relax.FastRelax: CMD: repack 16902.4 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 16898.9 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 16898.9 16898.9 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 16898.9 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 16898.9 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.relax.FastRelax: CMD: repeat 16898.9 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 16898.9 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 11795.5 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 94 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 11777.3\nprotocols.relax.FastRelax: CMD: repack 11795.5 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 11854 0 0 0.02805\nprotocols.relax.FastRelax: CMD: min 11835.5 0 0 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 11835.5 0 0 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 12981.4 0 0 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 64 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 12957.7\nprotocols.relax.FastRelax: CMD: repack 12981.4 0 0 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 13061.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: min 13060.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 13060.7 0 0 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 14552.1 0 0 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 56 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 14523.1\nprotocols.relax.FastRelax: CMD: repack 14552.1 0 0 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 14669.7 0 0 0.31955\nprotocols.relax.FastRelax: CMD: min 14667.8 0 0 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 14667.8 0 0 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 16902.4 0 0 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 53 rotamers at 5 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: DHHDH, best_energy: 16863.3\nprotocols.relax.FastRelax: CMD: repack 16902.4 0 0 0.55\nprotocols.relax.FastRelax: CMD: min 16898.9 0 0 0.55\nprotocols.relax.FastRelax: MRP: 0 16898.9 16898.9 0 0 \nprotocols.relax.FastRelax: CMD: accept_to_best 16898.9 0 0 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 16898.9 0 0 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\ncore.scoring.constraints.ConstraintsIO: Read in 1 constraints\nprotocols.cyclic_peptide.crosslinker.CrosslinkerMoverHelper: Constraint energy for crosslinked pose is 11572.6. Filter passes.\nprotocols.cyclic_peptide.CrosslinkerMover: Linker constraints filter PASSED.\nprotocols.cyclic_peptide.CrosslinkerMover: CrosslinkerMover reports SUCCESS. Updating pose.\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\nprotocols.relax.FastRelax: CMD: repeat 16898.9 2.00488 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 16898.9 2.00488 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 11795.5 2.00488 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 119 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 11795.5\nprotocols.relax.FastRelax: CMD: repack 11795.5 2.00488 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 11854 2.00488 0 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.19209e-07 Deriv= -191.675 Finite Diff= -9.31294\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.59013e-07 Deriv= -305.807 Finite Diff= -28.7572\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.13495e-09 Deriv= -10854.9 Finite Diff= 2037.12\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.38419e-07 Deriv= -286.734 Finite Diff= 29.1336\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.51474e-09 Deriv= -10367.2 Finite Diff= 534.814\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.74815e-09 Deriv= -68026.2 Finite Diff= 17066.2\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.28127e-09 Deriv= -14885.8 Finite Diff= 1738.01\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.87374e-09 Deriv= -55319.5 Finite Diff= 9810.51\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.88058e-07 Deriv= -1645.87 Finite Diff= 549.151\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#132\nprotocols.relax.FastRelax: CMD: min 1173.07 2.57139 2.19549 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1173.07 2.57139 2.19549 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1291.03 2.57139 2.19549 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 109 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1288.96\nprotocols.relax.FastRelax: CMD: repack 1291.03 2.57139 2.19549 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1299.3 2.57139 2.19549 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -25734.1 Finite Diff= 2381.06\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.97792e-09 Deriv= -24293 Finite Diff= 4569.25\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.11994e-09 Deriv= -46462.8 Finite Diff= 7056.33\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.25996e-09 Deriv= -8684.12 Finite Diff= 321.654\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.0035e-07 Deriv= -5780.19 Finite Diff= -569.947\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#19\nprotocols.relax.FastRelax: CMD: min 1299.1 2.56946 2.19539 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1299.1 2.56946 2.19539 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1451.61 2.56946 2.19539 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 104 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1450.27\nprotocols.relax.FastRelax: CMD: repack 1451.61 2.56946 2.19539 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1463.63 2.56946 2.19539 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.65661e-10 Deriv= -193.157 Finite Diff= -2.89746\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.74762e-09 Deriv= -15469.2 Finite Diff= 973.583\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.17213e-09 Deriv= -85799.2 Finite Diff= 2211.62\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.07562e-08 Deriv= -11626.6 Finite Diff= 1777.07\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#49\nprotocols.relax.FastRelax: CMD: min 1345.24 2.60714 2.21991 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1345.24 2.60714 2.21991 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1480.99 2.60714 2.21991 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 106 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1480.02\nprotocols.relax.FastRelax: CMD: repack 1480.99 2.60714 2.21991 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -16619.6 Finite Diff= -1570.15\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.91807e-08 Deriv= -16619.6 Finite Diff= -1569.06\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\nprotocols.relax.FastRelax: CMD: min 1480.99 2.60714 2.21991 0.55\nprotocols.relax.FastRelax: MRP: 0 1480.99 1480.99 2.60714 2.21991 \nprotocols.relax.FastRelax: CMD: accept_to_best 1480.99 2.60714 2.21991 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1480.99 2.60714 2.21991 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1480.99 2.60714 2.21991 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1169.95 2.60714 2.21991 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 126 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1168.21\nprotocols.relax.FastRelax: CMD: repack 1169.95 2.60714 2.21991 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1173.52 2.60714 2.21991 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.05176e-07 Deriv= -172.842 Finite Diff= 7.43715\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.1924e-09 Deriv= -8017.77 Finite Diff= 1781.39\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.89979e-08 Deriv= -12226.7 Finite Diff= -967.826\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#39\nprotocols.relax.FastRelax: CMD: min 1134.28 2.6401 2.21915 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1134.28 2.6401 2.21915 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1229.29 2.6401 2.21915 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 109 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1228.29\nprotocols.relax.FastRelax: CMD: repack 1229.29 2.6401 2.21915 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1235.95 2.6401 2.21915 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -40533.5 Finite Diff= 8218.89\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.52324e-08 Deriv= -8012.55 Finite Diff= 1193.46\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#6\nprotocols.relax.FastRelax: CMD: min 1234.82 2.63818 2.22017 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1234.82 2.63818 2.22017 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1356.85 2.63818 2.22017 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 103 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1355.87\nprotocols.relax.FastRelax: CMD: repack 1356.85 2.63818 2.22017 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1366.47 2.63818 2.22017 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -62968.2 Finite Diff= 1908.32\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.2628e-08 Deriv= -11035 Finite Diff= -298.709\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#8\nprotocols.relax.FastRelax: CMD: min 1365.95 2.64072 2.22312 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1365.95 2.64072 2.22312 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1546.58 2.64072 2.22312 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 95 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1545.34\nprotocols.relax.FastRelax: CMD: repack 1546.58 2.64072 2.22312 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.90735e-06 Deriv= -347.63 Finite Diff= 121.273\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.61206e-09 Deriv= -12084.8 Finite Diff= 798.047\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.6693e-09 Deriv= -7510.53 Finite Diff= 2182.57\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.60471e-09 Deriv= -7176.46 Finite Diff= 337.069\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.47173e-09 Deriv= -5983.24 Finite Diff= 745.971\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.19969e-07 Deriv= -4044.27 Finite Diff= 295.008\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#59\nprotocols.relax.FastRelax: CMD: min 1382.32 2.92034 2.57542 0.55\nprotocols.relax.FastRelax: MRP: 1 1382.32 1382.32 2.92034 2.57542 \nprotocols.relax.FastRelax: CMD: accept_to_best 1382.32 2.92034 2.57542 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1382.32 2.92034 2.57542 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1382.32 2.92034 2.57542 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1215.29 2.92034 2.57542 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 125 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1213.23\nprotocols.relax.FastRelax: CMD: repack 1215.29 2.92034 2.57542 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1217.2 2.92034 2.57542 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -31333.3 Finite Diff= 8438.16\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.98102e-09 Deriv= -18112 Finite Diff= -1659.67\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.43075e-09 Deriv= -45137.8 Finite Diff= 4608.19\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.23358e-09 Deriv= -951589 Finite Diff= 56644.8\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.68167e-09 Deriv= -80488.2 Finite Diff= -1285.97\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.17503e-11 Deriv= -437835 Finite Diff= -14682\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.95003e-09 Deriv= -76639.7 Finite Diff= 627.048\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.80542e-08 Deriv= -6054.08 Finite Diff= -380.572\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#40\nprotocols.relax.FastRelax: CMD: min 1192.16 2.88467 2.54286 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1192.16 2.88467 2.54286 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1240.81 2.88467 2.54286 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 110 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1238.92\nprotocols.relax.FastRelax: CMD: repack 1240.81 2.88467 2.54286 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1244.22 2.88467 2.54286 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -5668.11 Finite Diff= -317.136\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.01338e-07 Deriv= -5668.11 Finite Diff= -316.31\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\nprotocols.relax.FastRelax: CMD: min 1244.22 2.88467 2.54286 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1244.22 2.88467 2.54286 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1307.65 2.88467 2.54286 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 108 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1304.43\nprotocols.relax.FastRelax: CMD: repack 1307.65 2.88467 2.54286 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1312.65 2.88467 2.54286 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -41516.6 Finite Diff= 2692.69\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.9197e-09 Deriv= -109333 Finite Diff= 12206.7\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.31731e-08 Deriv= -8414.23 Finite Diff= -764.142\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#11\nprotocols.relax.FastRelax: CMD: min 1311.76 2.88425 2.54411 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1311.76 2.88425 2.54411 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1404.68 2.88425 2.54411 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 106 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1402.82\nprotocols.relax.FastRelax: CMD: repack 1404.68 2.88425 2.54411 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -5423.41 Finite Diff= 720.933\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.2295e-13 Deriv= -2799.48 Finite Diff= 876.577\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.77737e-09 Deriv= -4033.68 Finite Diff= 297.738\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.74889e-09 Deriv= -3007.34 Finite Diff= 130.775\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.84995e-07 Deriv= -1700.82 Finite Diff= -120.398\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#38\nprotocols.relax.FastRelax: CMD: min 1400.45 2.89585 2.56116 0.55\nprotocols.relax.FastRelax: MRP: 2 1400.45 1382.32 2.92034 2.57542 \nprotocols.relax.FastRelax: CMD: accept_to_best 1400.45 2.89585 2.56116 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1400.45 2.89585 2.56116 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: This peptide is s6 symmetric.\nprotocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\nprotocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\nprotocols.rosetta_scripts.ParsedProtocol: setting status to success\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 19.\nprotocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\nprotocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Setting up terminal bond between residue 1, atom N and residue 30, atom C .\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\nprotocols.relax.FastRelax: CMD: repeat 1469.33 0 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1469.33 0 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1302.32 0 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 125 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1301.11\nprotocols.relax.FastRelax: CMD: repack 1302.32 0 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1304.23 0 0 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -95.2445 Finite Diff= 8.25647\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.33587e-09 Deriv= -350249 Finite Diff= 66962.9\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.26239e-10 Deriv= -315984 Finite Diff= -8167.47\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.27153e-09 Deriv= -295195 Finite Diff= 13359.6\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.98865e-09 Deriv= -143184 Finite Diff= 7845.65\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.35148e-07 Deriv= -3186.85 Finite Diff= -148.283\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#58\nprotocols.relax.FastRelax: CMD: min 1196.09 0.462972 0.462972 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1196.09 0.462972 0.462972 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1302.02 0.462972 0.462972 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 108 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1300.71\nprotocols.relax.FastRelax: CMD: repack 1302.02 0.462972 0.462972 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1309.44 0.462972 0.462972 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -5663.02 Finite Diff= -179.938\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.01383e-07 Deriv= -5663.02 Finite Diff= -179.411\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\nprotocols.relax.FastRelax: CMD: min 1309.44 0.462972 0.462972 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1309.44 0.462972 0.462972 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1447.55 0.462972 0.462972 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 102 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1446.56\nprotocols.relax.FastRelax: CMD: repack 1447.55 0.462972 0.462972 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1458.44 0.462972 0.462972 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.49012e-08 Deriv= -485.247 Finite Diff= 127.986\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.2035e-09 Deriv= -26416.7 Finite Diff= 4816.26\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.82318e-09 Deriv= -34861.9 Finite Diff= 6359.85\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.2788e-09 Deriv= -26789 Finite Diff= 8039.87\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.39839e-07 Deriv= -2976.64 Finite Diff= -280.293\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#51\nprotocols.relax.FastRelax: CMD: min 1366.17 0.245638 0.245638 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1366.17 0.245638 0.245638 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1459.85 0.245638 0.245638 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 104 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1460.6\nprotocols.relax.FastRelax: CMD: repack 1459.85 0.245638 0.245638 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -4838.76 Finite Diff= 724.382\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.18727e-09 Deriv= -40655 Finite Diff= 4803.01\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.12395e-10 Deriv= -17074.6 Finite Diff= -376.632\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.9975e-09 Deriv= -96068.3 Finite Diff= 1784.37\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.54845e-08 Deriv= -6384.32 Finite Diff= -583.777\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#25\nprotocols.relax.FastRelax: CMD: min 1458.25 0.250845 0.250845 0.55\nprotocols.relax.FastRelax: MRP: 0 1458.25 1458.25 0.250845 0.250845 \nprotocols.relax.FastRelax: CMD: accept_to_best 1458.25 0.250845 0.250845 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1458.25 0.250845 0.250845 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 2.\nprotocols.relax.FastRelax: CMD: repeat 1458.54 0.250845 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1458.54 0.250845 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1252.22 0.250845 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 110 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1252.18\nprotocols.relax.FastRelax: CMD: repack 1252.22 0.250845 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1254.58 0.250845 0 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -2.997e+06 Finite Diff= 239239\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.06579e-11 Deriv= -67756.3 Finite Diff= -1232.92\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.78986e-09 Deriv= -23299.1 Finite Diff= 33.6277\ncore.optimization.LineMinimizer: Inaccurate G in step= 7.95986e-09 Deriv= -276526 Finite Diff= 22489.7\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.26727e-07 Deriv= -3624.45 Finite Diff= 132.059\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#26\nprotocols.relax.FastRelax: CMD: min 1243.87 0.253463 0.0414033 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1243.87 0.253463 0.0414033 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1298.12 0.253463 0.0414033 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 105 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1298.46\nprotocols.relax.FastRelax: CMD: repack 1298.12 0.253463 0.0414033 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1301.92 0.253463 0.0414033 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -33262 Finite Diff= 6656.11\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.11173e-07 Deriv= -4709.61 Finite Diff= -338.873\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#6\nprotocols.relax.FastRelax: CMD: min 1301.91 0.25345 0.0414407 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1301.91 0.25345 0.0414407 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1372.62 0.25345 0.0414407 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 105 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1372.42\nprotocols.relax.FastRelax: CMD: repack 1372.62 0.25345 0.0414407 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1378.19 0.25345 0.0414407 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -13483.5 Finite Diff= 800.002\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.45719e-09 Deriv= -28983.8 Finite Diff= 2674.17\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.86356e-09 Deriv= -28250.8 Finite Diff= 2906.32\ncore.optimization.LineMinimizer: Inaccurate G in step= 2.57097e-09 Deriv= -27696.2 Finite Diff= 3007.79\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.56407e-08 Deriv= -7936.32 Finite Diff= -702.591\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#15\nprotocols.relax.FastRelax: CMD: min 1377.52 0.254536 0.0444211 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1377.52 0.254536 0.0444211 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1481.36 0.254536 0.0444211 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 104 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1481.32\nprotocols.relax.FastRelax: CMD: repack 1481.36 0.254536 0.0444211 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -461.039 Finite Diff= -36.7345\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.26662e-09 Deriv= -10772.1 Finite Diff= 1621.76\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.31202e-09 Deriv= -107130 Finite Diff= 16475.1\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.23838e-09 Deriv= -445255 Finite Diff= 80448.2\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.00688e-07 Deriv= -5741.5 Finite Diff= 1637.52\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#31\nprotocols.relax.FastRelax: CMD: min 1455.17 0.289373 0.11156 0.55\nprotocols.relax.FastRelax: MRP: 0 1455.17 1455.17 0.289373 0.11156 \nprotocols.relax.FastRelax: CMD: accept_to_best 1455.17 0.289373 0.11156 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1455.17 0.289373 0.11156 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 3.\nprotocols.relax.FastRelax: CMD: repeat 1455.61 0.289373 0 0.55\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1455.61 0.289373 0 0.55\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1279.06 0.289373 0 0.022\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 111 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1279.02\nprotocols.relax.FastRelax: CMD: repack 1279.06 0.289373 0 0.022\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1281.08 0.289373 0 0.02805\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.49012e-08 Deriv= -2656.09 Finite Diff= 69.3866\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.82358e-09 Deriv= -156493 Finite Diff= 4289.54\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.71461e-10 Deriv= -47200.5 Finite Diff= -3092.83\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.36984e-07 Deriv= -3101.99 Finite Diff= 298.019\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#48\nprotocols.relax.FastRelax: CMD: min 1194.07 0.505442 0.413936 0.02805\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1194.07 0.505442 0.413936 0.02805\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1305.3 0.505442 0.413936 0.14575\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 100 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1304.8\nprotocols.relax.FastRelax: CMD: repack 1305.3 0.505442 0.413936 0.14575\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1313.1 0.505442 0.413936 0.154\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -45277.9 Finite Diff= 934.555\ncore.optimization.LineMinimizer: Inaccurate G in step= 8.92259e-09 Deriv= -45855.9 Finite Diff= 5844.32\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.40968e-07 Deriv= -2929.13 Finite Diff= 1045.61\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#14\nprotocols.relax.FastRelax: CMD: min 1310.35 0.509989 0.419643 0.154\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1310.35 0.509989 0.419643 0.154\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1449.5 0.509989 0.419643 0.30745\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 97 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1448.93\nprotocols.relax.FastRelax: CMD: repack 1449.5 0.509989 0.419643 0.30745\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1460.48 0.509989 0.419643 0.31955\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -105338 Finite Diff= 3490.19\ncore.optimization.LineMinimizer: Inaccurate G in step= 5.13346e-09 Deriv= -49832 Finite Diff= 955.168\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.78437e-07 Deriv= -1828.14 Finite Diff= -132.408\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#66\nprotocols.relax.FastRelax: CMD: min 1358.42 0.358905 0.236546 0.31955\nprotocols.relax.FastRelax: CMD: coord_cst_weight 1358.42 0.358905 0.236546 0.31955\nprotocols.relax.FastRelax: CMD: scale:fa_rep 1443.82 0.358905 0.236546 0.55\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 103 rotamers at 30 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGGGDGGGGHGGGGHGGGGDGGGGHGGGGG, best_energy: 1442.31\nprotocols.relax.FastRelax: CMD: repack 1443.82 0.358905 0.236546 0.55\ncore.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -7256.59 Finite Diff= 813.799\ncore.optimization.LineMinimizer: Inaccurate G in step= 6.84785e-09 Deriv= -3913.87 Finite Diff= 1418.91\ncore.optimization.LineMinimizer: Inaccurate G in step= 3.57508e-09 Deriv= -2362.57 Finite Diff= 966.002\ncore.optimization.LineMinimizer: Inaccurate G in step= 1.36995e-07 Deriv= -3101.48 Finite Diff= -147.667\ncore.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#18\nprotocols.relax.FastRelax: CMD: min 1441.93 0.36303 0.233076 0.55\nprotocols.relax.FastRelax: MRP: 0 1441.93 1441.93 0.36303 0.233076 \nprotocols.relax.FastRelax: CMD: accept_to_best 1441.93 0.36303 0.233076 0.55\nprotocols.relax.FastRelax: CMD: endrepeat 1441.93 0.36303 0.233076 0.55\nprotocols::checkpoint: Deleting checkpoints of FastRelax\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Final symmetry filter failed. This peptide lost s6symmetry during the final relaxation.\nprotocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1 jobs attempted. 0 jobs returned solutions.\nbasic.citation_manager.CitationManager: \nThe following Rosetta modules were used during this run of Rosetta, and should be cited:\n\nsimple_cycpep_predict Application's citation(s):\n*Bhardwaj G, *Mulligan VK, *Bahl G, Gilmore JM, Harvey PJ, Cheneval O, Buchko GW, Pulavarti SVSRK, Kaas Q, Eletsky A, Huang P-S, Johnsen PS, Greisen P Jr., Rocklin GJ, Song Y, Linsky TW, Watkins A, Rettie SA, Xu X, Carter LP, Bonneau R, Olson JM, Coutsias E, Correnti CE, Szyperski T, Craik DJ, and Baker D. (2016). Accurate de novo design of hyperstable constrained peptides. Nature 538(7625):329-35. doi: 10.1038/nature19791. (*Co-primary authors.)\n\n*Hosseinzadeh P, *Bhardwaj G, *Mulligan VK, Shortridge MD, Craven TW, Pardo-Avila F, Rettie SA, Kim DA, Silva D-A, Ibrahim YM, Webb IK, Cort JR, Adkins JN, Varani G, and Baker D. (2017). Comprehensive computational design of ordered peptide macrocycles. Science 358(6369):1461-6. doi: 10.1126/science.aap7577. (*Co-primary authors.)\n\nMulligan VK, Workman S, Sun T, Rettie S, Li X, Worrall LJ, Craven TW, King DT, Hosseinzadeh P, Watkins AM, Renfrew PD, Guffy S, Labonte JW, Moretti R, Bonneau R, Strynadka NCJ, and Baker D. (2021). Computationally designed peptide macrocycle inhibitors of New Delhi metallo-\u03b2-lactamase 1. Proc Natl Acad Sci USA 118(12). doi: 10.1073/pnas.2012800118.\n\n\napps.public.cyclic_peptide.simple_cycpep_predict: Finished simple_cycpep_predict.cc. Exiting.\n",
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"state": "passed"
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"state": "passed"
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"state": "passed"
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"state": "passed"
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"state": "passed"
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"state": "passed"
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"trRosetta": {
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"log": "",
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"validate_database": {
"log": "",
"state": "passed"
},
"vancomycin": {
"log": "",
"state": "passed"
},
"vip": {
"log": "",
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"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"
}
}
}