core.init: (0) Checking for fconfig files in pwd and ./rosetta/flags core.init: (0) Rosetta version: rosetta.binary.linux.release-243 r243 2020.03+release.f1c7e97 f1c7e97dda7fb7396c009a0e507f12e970b1a21d https://www.rosettacommons.org 2020-01-17T04:59:44.743008 core.init: (0) command: /home/apps/centos7/Rosetta/2020.03/main/source/bin/rosetta_scripts.mpi.linuxiccrelease -parser:protocol nothing.xml -s 2LUR0.pdb -nstruct 1 -overwrite basic.random.init_random_generator: (0) 'RNG device' seed mode, using '/dev/urandom', seed=-292328847 seed_offset=0 real_seed=-292328847 basic.random.init_random_generator: (0) RandomGenerator:init: Normal mode, seed=-292328847 RG_type=mt19937 core.init: (0) Resolved executable path: /home/apps/centos7/Rosetta/2020.03/main/source/build/src/release/linux/3.10/64/x86/icc/19.0/mpi/rosetta_scripts.mpi.linuxiccrelease core.init: (0) Looking for database based on location of executable: /home/apps/centos7/Rosetta/2020.03/main/database/ protocols.jd2.PDBJobInputter: (0) Instantiate PDBJobInputter protocols.jd2.PDBJobInputter: (0) PDBJobInputter::fill_jobs protocols.jd2.PDBJobInputter: (0) pushed 2LUR0.pdb nstruct index 1 protocols.evaluation.ChiWellRmsdEvaluatorCreator: (0) Evaluation Creator active ... protocols.jd2.PDBJobInputter: (0) PDBJobInputter::pose_from_job protocols.jd2.PDBJobInputter: (0) filling pose from PDB 2LUR0.pdb core.chemical.GlobalResidueTypeSet: (0) Finished initializing fa_standard residue type set. Created 980 residue types core.chemical.GlobalResidueTypeSet: (0) Total time to initialize 1.65 seconds. core.import_pose.import_pose: (0) File '2LUR0.pdb' automatically determined to be of type PDB core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 1 atoms at position 1 in file 2LUR0.pdb. Best match rsd_type: CYS:NtermProteinFull core.conformation.Conformation: (0) [ WARNING ] missing heavyatom: OXT on residue VAL:CtermProteinFull 29 core.conformation.Conformation: (0) Found disulfide between residues 1 15 core.conformation.Conformation: (0) current variant for 1 CYS core.conformation.Conformation: (0) current variant for 15 CYS core.conformation.Conformation: (0) current variant for 1 CYD core.conformation.Conformation: (0) current variant for 15 CYD core.conformation.Conformation: (0) Found disulfide between residues 5 17 core.conformation.Conformation: (0) current variant for 5 CYS core.conformation.Conformation: (0) current variant for 17 CYS core.conformation.Conformation: (0) current variant for 5 CYD core.conformation.Conformation: (0) current variant for 17 CYD core.conformation.Conformation: (0) Found disulfide between residues 10 22 core.conformation.Conformation: (0) current variant for 10 CYS core.conformation.Conformation: (0) current variant for 22 CYS core.conformation.Conformation: (0) current variant for 10 CYD core.conformation.Conformation: (0) current variant for 22 CYD protocols.rosetta_scripts.RosettaScriptsParser: (0) dock_design_filename=nothing.xml protocols.rosetta_scripts.RosettaScriptsParser: (0) Generating XML Schema for rosetta_scripts... protocols.rosetta_scripts.RosettaScriptsParser: (0) ...done protocols.rosetta_scripts.RosettaScriptsParser: (0) Initializing schema validator... protocols.rosetta_scripts.RosettaScriptsParser: (0) ...done protocols.rosetta_scripts.RosettaScriptsParser: (0) Validating input script... protocols.rosetta_scripts.RosettaScriptsParser: (0) ...done protocols.rosetta_scripts.RosettaScriptsParser: (0) Parsed script: core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: ref2015 core.scoring.etable: (0) Starting energy table calculation core.scoring.etable: (0) smooth_etable: changing atr/rep split to bottom of energy well core.scoring.etable: (0) smooth_etable: spline smoothing lj etables (maxdis = 6) core.scoring.etable: (0) smooth_etable: spline smoothing solvation etables (max_dis = 6) core.scoring.etable: (0) Finished calculating energy tables. basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/ref2015_params/HBPoly1D.csv basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/ref2015_params/HBFadeIntervals.csv basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/ref2015_params/HBEval.csv basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/ref2015_params/DonStrength.csv basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/ref2015_params/AccStrength.csv basic.io.database: (0) Database file opened: scoring/score_functions/rama/fd/all.ramaProb basic.io.database: (0) Database file opened: scoring/score_functions/rama/fd/prepro.ramaProb basic.io.database: (0) Database file opened: scoring/score_functions/omega/omega_ppdep.all.txt basic.io.database: (0) Database file opened: scoring/score_functions/omega/omega_ppdep.gly.txt basic.io.database: (0) Database file opened: scoring/score_functions/omega/omega_ppdep.pro.txt basic.io.database: (0) Database file opened: scoring/score_functions/omega/omega_ppdep.valile.txt basic.io.database: (0) Database file opened: scoring/score_functions/P_AA_pp/P_AA basic.io.database: (0) Database file opened: scoring/score_functions/P_AA_pp/P_AA_n core.scoring.P_AA: (0) shapovalov_lib::shap_p_aa_pp_smooth_level of 1( aka low_smooth ) got activated. basic.io.database: (0) Database file opened: scoring/score_functions/P_AA_pp/shapovalov/10deg/kappa131/a20.prop core.scoring.etable: (0) Starting energy table calculation core.scoring.etable: (0) smooth_etable: changing atr/rep split to bottom of energy well core.scoring.etable: (0) smooth_etable: spline smoothing lj etables (maxdis = 6) core.scoring.etable: (0) smooth_etable: spline smoothing solvation etables (max_dis = 6) core.scoring.etable: (0) Finished calculating energy tables. basic.io.database: (0) Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine basic.io.database: (0) Database file opened: scoring/score_functions/InterchainPotential/interchain_env_log.txt basic.io.database: (0) Database file opened: scoring/score_functions/InterchainPotential/interchain_pair_log.txt basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/env_log.txt basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/cbeta_den.txt basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/pair_log.txt basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/cenpack_log.txt core.scoring.ramachandran: (0) shapovalov_lib::shap_rama_smooth_level of 4( aka highest_smooth ) got activated. basic.io.database: (0) Database file opened: scoring/score_functions/rama/shapovalov/kappa25/all.ramaProb protocols.jd2.parser.ScoreFunctionLoader: (0) defined score function "r15" with weights "ref2015.wts" protocols.jd2.parser.ScoreFunctionLoader: (0) setting r15 weight chainbreak to 25 protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "rtr" of type RestrictToRepacking core.select.residue_selector.util: (0) [ WARNING ] Selector name is empty! core.select.residue_selector.util: (0) [ WARNING ] Selector name is empty! protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined filter named "oversat" of type OversaturatedHbondAcceptorFilter protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "generate_conf" of type PeptideStubMover protocols.cyclic_peptide.TryDisulfPermutations: (0) Parsing options for TryDisulfPermutations ("add_disulfide1") mover. protocols.cyclic_peptide.TryDisulfPermutations: (0) Mover will consider disulfides involving only those disulfide-forming residues not already in disulfides. protocols.cyclic_peptide.TryDisulfPermutations: (0) Set minimization type to dfpmin. protocols.cyclic_peptide.TryDisulfPermutations: (0) Set minimization tolerance to 0.001 protocols.cyclic_peptide.TryDisulfPermutations: (0) Added ResidueSelector "cys1". protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "add_disulfide1" of type TryDisulfPermutations protocols.cyclic_peptide.TryDisulfPermutations: (0) Parsing options for TryDisulfPermutations ("add_disulfide2") mover. protocols.cyclic_peptide.TryDisulfPermutations: (0) Mover will consider disulfides involving only those disulfide-forming residues not already in disulfides. protocols.cyclic_peptide.TryDisulfPermutations: (0) Set minimization type to dfpmin. protocols.cyclic_peptide.TryDisulfPermutations: (0) Set minimization tolerance to 0.001 protocols.cyclic_peptide.TryDisulfPermutations: (0) Added ResidueSelector "cys2". protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "add_disulfide2" of type TryDisulfPermutations protocols.cyclic_peptide.TryDisulfPermutations: (0) Parsing options for TryDisulfPermutations ("add_disulfide3") mover. protocols.cyclic_peptide.TryDisulfPermutations: (0) Mover will consider disulfides involving only those disulfide-forming residues not already in disulfides. protocols.cyclic_peptide.TryDisulfPermutations: (0) Set minimization type to dfpmin. protocols.cyclic_peptide.TryDisulfPermutations: (0) Set minimization tolerance to 0.001 protocols.cyclic_peptide.TryDisulfPermutations: (0) Added ResidueSelector "cys3". protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "add_disulfide3" of type TryDisulfPermutations protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "CN_bond" of type DeclareBond protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "SS_bond1" of type DeclareBond protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "SS_bond2" of type DeclareBond protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "SS_bond3" of type DeclareBond core.select.residue_selector.util: (0) Found residue selector termini protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "cyc_bond" of type PeptideCyclizeMover protocols.relax.RelaxScriptManager: (0) Reading relax scripts list from database. core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: ref2015 protocols.relax.RelaxScriptManager: (0) Looking for MonomerRelax2019.txt protocols.relax.RelaxScriptManager: (0) ================== Reading script file: /home/apps/centos7/Rosetta/2020.03/main/database/sampling/relax_scripts/MonomerRelax2019.txt ================== protocols.relax.RelaxScriptManager: (0) repeat %%nrepeats%% protocols.relax.RelaxScriptManager: (0) coord_cst_weight 1.0 protocols.relax.RelaxScriptManager: (0) scale:fa_rep 0.040 protocols.relax.RelaxScriptManager: (0) repack protocols.relax.RelaxScriptManager: (0) scale:fa_rep 0.051 protocols.relax.RelaxScriptManager: (0) min 0.01 protocols.relax.RelaxScriptManager: (0) coord_cst_weight 0.5 protocols.relax.RelaxScriptManager: (0) scale:fa_rep 0.265 protocols.relax.RelaxScriptManager: (0) repack protocols.relax.RelaxScriptManager: (0) scale:fa_rep 0.280 protocols.relax.RelaxScriptManager: (0) min 0.01 protocols.relax.RelaxScriptManager: (0) coord_cst_weight 0.0 protocols.relax.RelaxScriptManager: (0) scale:fa_rep 0.559 protocols.relax.RelaxScriptManager: (0) repack protocols.relax.RelaxScriptManager: (0) scale:fa_rep 0.581 protocols.relax.RelaxScriptManager: (0) min 0.01 protocols.relax.RelaxScriptManager: (0) coord_cst_weight 0.0 protocols.relax.RelaxScriptManager: (0) scale:fa_rep 1 protocols.relax.RelaxScriptManager: (0) repack protocols.relax.RelaxScriptManager: (0) min 0.00001 protocols.relax.RelaxScriptManager: (0) accept_to_best protocols.relax.RelaxScriptManager: (0) endrepeat core.pack.task.xml_util: (0) Object relax reading the following task_operations: Adding the following task operations rtr protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "relax" of type FastRelax protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Parsing options for GeneralizedKIC ("gkic") mover. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 1. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 2. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 3. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 4. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 5. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 6. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 7. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 8. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 9. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 10. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 11. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 12. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 13. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 14. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 15. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 16. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 17. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 18. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 19. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 20. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 21. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 22. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 23. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 24. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 25. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 26. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 27. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 28. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the residue number for rama_prepro_check filter to 29. protocols.generalized_kinematic_closure.GeneralizedKIC: (0) Set the rama_prepro term cutoff energy for the rama_prepro_check filter to 2 protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "gkic" of type GeneralizedKIC protocols.rosetta_scripts.ParsedProtocol: (0) ParsedProtocol mover with the following movers and filters protocols.rosetta_scripts.ParsedProtocol: (0) added mover "generate_conf" with filter "true_filter" protocols.rosetta_scripts.ParsedProtocol: (0) added mover "CN_bond" with filter "true_filter" protocols.rosetta_scripts.ParsedProtocol: (0) added mover "gkic" with filter "true_filter" protocols.jd2.PDBJobInputter: (0) PDBJobInputter::pose_from_job protocols.jd2.PDBJobInputter: (0) filling pose from saved copy 2LUR0.pdb protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER PeptideStubMover - generate_conf======================= protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER DeclareBond - CN_bond======================= protocols.cyclic_peptide.DeclareBond: (0) Adding connection Res 1 to Residue 29 protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER GeneralizedKIC - gkic======================= ERROR: Unable to auto-assign a lower anchor for the loop to be closed. Check that the first residue is connected to something that isn't in the loop to be closed and isn't a tail residue. ERROR:: Exit from: src/protocols/generalized_kinematic_closure/GeneralizedKIC.cc line: 1323 protocols.rosetta_scripts.ParsedProtocol: (0) [ ERROR ] Exception while processing procotol: File: src/protocols/generalized_kinematic_closure/GeneralizedKIC.cc:1323 [ ERROR ] UtilityExitException ERROR: Unable to auto-assign a lower anchor for the loop to be closed. Check that the first residue is connected to something that isn't in the loop to be closed and isn't a tail residue. protocols.jd2.JobDistributor: (0) [ ERROR ] [ERROR] Exception caught by JobDistributor for job 2LUR0_0001 [ ERROR ]: Caught exception: File: src/protocols/generalized_kinematic_closure/GeneralizedKIC.cc:1323 [ ERROR ] UtilityExitException ERROR: Unable to auto-assign a lower anchor for the loop to be closed. Check that the first residue is connected to something that isn't in the loop to be closed and isn't a tail residue. AN INTERNAL ERROR HAS OCCURED. PLEASE SEE THE CONTENTS OF ROSETTA_CRASH.log FOR DETAILS. protocols.jd2.JobDistributor: (0) [ WARNING ] 2LUR0_0001 reported failure and will NOT retry protocols.jd2.JobDistributor: (0) no more batches to process... protocols.jd2.JobDistributor: (0) 1 jobs considered, 1 jobs attempted in 26 seconds [ ERROR ]: Caught exception: File: src/protocols/jd2/JobDistributor.cc:329 1 jobs failed; check output for error messages AN INTERNAL ERROR HAS OCCURED. PLEASE SEE THE CONTENTS OF ROSETTA_CRASH.log FOR DETAILS.