Branch: rosetta:main 「revision: №62095」
Test: ubuntu.gcc.integration.addsan
SubTest: ligand_dock_ensemble
SubTest files: 「file-system-view」
Daemon: hojo-4    
State: ligand_dock_ensemble

LogFile log ******** (C) Copyright Rosetta Commons Member Institutions. *************** * Use of Rosetta for commercial purposes may require purchase of a license. * ******** See LICENSE.md or email license@uw.edu for more details. ********** core.init: Rosetta extras: [] core.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 basic.random.init_random_generator: Constant seed mode, seed=1111111 seed_offset=0 real_seed=1111111 basic.random.init_random_generator: RandomGenerator:init: Normal mode, seed=1111111 RG_type=mt19937 protocols.jd2.PDBJobInputter: Instantiate PDBJobInputter protocols.jd2.PDBJobInputter: PDBJobInputter::fill_jobs protocols.jd2.PDBJobInputter: pushed inputs/girk_ligands.pdb nstruct index 1 protocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ... protocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job protocols.jd2.PDBJobInputter: filling pose from PDB inputs/girk_ligands.pdb core.import_pose.import_pose: File 'inputs/girk_ligands.pdb' automatically determined to be of type PDB core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_ligands.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_ligands.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_ligands.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_ligands.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_ligands.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_ligands.pdb. Best match rsd_type: GLN core.conformation.Conformation: Found disulfide between residues 80 112 core.conformation.Conformation: Found disulfide between residues 404 436 core.conformation.Conformation: Found disulfide between residues 727 759 core.conformation.Conformation: Found disulfide between residues 1051 1083 core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo) core.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts core.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12 core.scoring.etable: Starting energy table calculation core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6) core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6) core.scoring.etable: Finished calculating energy tables. basic.io.database: Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine basic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBPoly1D.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBFadeIntervals.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBEval.csv basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_n basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_pp basic.io.database: Database file opened: scoring/score_functions/rama/Rama_smooth_dyn.dat_ss_6.4 basic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score core.pack.rotamers.SingleLigandRotamerLibrary: Read in 180 rotamers from inputs/00B_conformers.pdb ! core.pack.rotamers.SingleLigandRotamerLibrary: Read in 917 rotamers from inputs/00C_conformers.pdb ! core.pack.rotamers.SingleLigandRotamerLibrary: Read in 548 rotamers from inputs/00D_conformers.pdb ! core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 3169 rotamers at 1297 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLZZZ, best_energy: 18754.3 core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.554 chino= 2 position: 263 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.483 chino= 2 position: 267 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.852 chino= 3 position: 299 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.346 chino= 2 position: 447 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 131.770 chino= 2 position: 502 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.244 chino= 2 position: 552 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.377 chino= 3 position: 1019 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 174.843 chino= 2 position: 1071 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.370 chino= 2 position: 1113 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.703 chino= 2 position: 1212 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.925 chino= 2 position: 1215 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER protocols.rosetta_scripts.RosettaScriptsParser: dock_design_filename=ligand_dock.xml protocols.rosetta_scripts.RosettaScriptsParser: Validating input script... protocols.rosetta_scripts.RosettaScriptsSchemaValidator: Generating XML Schema for rosetta_scripts... protocols.rosetta_scripts.RosettaScriptsSchemaValidator: ...done protocols.rosetta_scripts.RosettaScriptsSchemaValidator: Initializing schema validator... protocols.rosetta_scripts.RosettaScriptsSchemaValidator: ...done protocols.rosetta_scripts.RosettaScriptsParser: ...done protocols.rosetta_scripts.RosettaScriptsParser: Parsed script: <ROSETTASCRIPTS> <SCOREFXNS> <ScoreFunction name="ligand_soft_rep" weights="ligand_soft_rep"> <Reweight scoretype="fa_elec" weight="0.42"/> <Reweight scoretype="hbond_bb_sc" weight="1.3"/> <Reweight scoretype="hbond_sc" weight="1.3"/> <Reweight scoretype="rama" weight="0.2"/> </ScoreFunction> <ScoreFunction name="hard_rep" weights="ligand"> <Reweight scoretype="fa_intra_rep" weight="0.004"/> <Reweight scoretype="fa_elec" weight="0.42"/> <Reweight scoretype="hbond_bb_sc" weight="1.3"/> <Reweight scoretype="hbond_sc" weight="1.3"/> <Reweight scoretype="rama" weight="0.2"/> </ScoreFunction> </SCOREFXNS> <LIGAND_AREAS> <LigandArea add_nbr_radius="true" all_atom_mode="true" chain="B" cutoff="6.0" minimize_ligand="10" name="dock_sc_B"/> <LigandArea add_nbr_radius="true" all_atom_mode="true" chain="C" cutoff="6.0" minimize_ligand="10" name="dock_sc_C"/> <LigandArea add_nbr_radius="true" all_atom_mode="true" chain="D" cutoff="6.0" minimize_ligand="10" name="dock_sc_D"/> <LigandArea add_nbr_radius="true" all_atom_mode="true" chain="B" cutoff="6.0" name="final_sc_B"/> <LigandArea add_nbr_radius="true" all_atom_mode="true" chain="C" cutoff="6.0" name="final_sc_C"/> <LigandArea add_nbr_radius="true" all_atom_mode="true" chain="D" cutoff="6.0" name="final_sc_D"/> <LigandArea Calpha_restraints="0.3" add_nbr_radius="false" all_atom_mode="true" chain="B" cutoff="7.0" name="final_bb_B"/> <LigandArea Calpha_restraints="0.3" add_nbr_radius="false" all_atom_mode="true" chain="C" cutoff="7.0" name="final_bb_C"/> <LigandArea Calpha_restraints="0.3" add_nbr_radius="false" all_atom_mode="true" chain="D" cutoff="7.0" name="final_bb_D"/> </LIGAND_AREAS> <INTERFACE_BUILDERS> <InterfaceBuilder ligand_areas="dock_sc_B,dock_sc_C,dock_sc_D" name="side_chain_for_docking"/> <InterfaceBuilder ligand_areas="final_sc_B,final_sc_C,final_sc_D" name="side_chain_for_final"/> <InterfaceBuilder extension_window="3" ligand_areas="final_bb_B,final_bb_C,final_bb_D" name="backbone"/> </INTERFACE_BUILDERS> <MOVEMAP_BUILDERS> <MoveMapBuilder minimize_water="true" name="docking" sc_interface="side_chain_for_docking"/> <MoveMapBuilder bb_interface="backbone" minimize_water="true" name="final" sc_interface="side_chain_for_final"/> </MOVEMAP_BUILDERS> <SCORINGGRIDS width="35"> <ClassicGrid atr="-1.0" grid_name="classic" rep="0.5" weight="1.0"/> </SCORINGGRIDS> <MOVERS> <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"/> <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"/> </MOVERS> <PROTOCOLS> <Add mover_name="transform_ensemble"/> <Add mover_name="high_res_ensemble"/> </PROTOCOLS> </ROSETTASCRIPTS> core.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts core.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12 core.scoring.etable: Using alternate parameters: LJ_RADIUS_SOFT in Etable construction. core.scoring.etable: Starting energy table calculation core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6) core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6) core.scoring.etable: Finished calculating energy tables. basic.io.database: Database file opened: scoring/score_functions/InterchainPotential/interchain_env_log.txt basic.io.database: Database file opened: scoring/score_functions/InterchainPotential/interchain_pair_log.txt basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/env_log.txt basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cbeta_den.txt basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/pair_log.txt basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cenpack_log.txt protocols.jd2.parser.ScoreFunctionLoader: defined score function "ligand_soft_rep" with weights "ligand_soft_rep" protocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight fa_elec to 0.42 protocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight hbond_bb_sc to 1.3 protocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight hbond_sc to 1.3 protocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight rama to 0.2 protocols.jd2.parser.ScoreFunctionLoader: defined score function "hard_rep" with weights "ligand" protocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight fa_intra_rep to 0.004 protocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight fa_elec to 0.42 protocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight hbond_bb_sc to 1.3 protocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight hbond_sc to 1.3 protocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight rama to 0.2 core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_2.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_2.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_2.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_2.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_2.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_2.pdb. Best match rsd_type: GLN core.conformation.Conformation: Found disulfide between residues 80 112 core.conformation.Conformation: Found disulfide between residues 404 436 core.conformation.Conformation: Found disulfide between residues 727 759 core.conformation.Conformation: Found disulfide between residues 1051 1083 core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo) core.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts core.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12 core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 3166 rotamers at 1294 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLL, best_energy: -2294.15 core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.554 chino= 2 position: 263 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.483 chino= 2 position: 267 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.148 chino= 3 position: 299 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.346 chino= 2 position: 447 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.770 chino= 2 position: 502 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.244 chino= 2 position: 552 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 61.623 chino= 3 position: 1019 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.157 chino= 2 position: 1071 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.370 chino= 2 position: 1113 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.297 chino= 2 position: 1212 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 165.925 chino= 2 position: 1215 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_3.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_3.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_3.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_3.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_3.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_3.pdb. Best match rsd_type: GLN core.conformation.Conformation: Found disulfide between residues 80 112 core.conformation.Conformation: Found disulfide between residues 404 436 core.conformation.Conformation: Found disulfide between residues 727 759 core.conformation.Conformation: Found disulfide between residues 1051 1083 core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo) core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo) core.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts core.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12 core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 3166 rotamers at 1294 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLL, best_energy: -2294.81 core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.554 chino= 2 position: 263 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.483 chino= 2 position: 267 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.148 chino= 3 position: 299 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.346 chino= 2 position: 447 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.770 chino= 2 position: 502 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.244 chino= 2 position: 552 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 61.623 chino= 3 position: 1019 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.157 chino= 2 position: 1071 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.370 chino= 2 position: 1113 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.703 chino= 2 position: 1212 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.925 chino= 2 position: 1215 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER protocols.rosetta_scripts.RosettaScriptsParser: Defined mover named "transform_ensemble" of type TransformEnsemble protocols.rosetta_scripts.RosettaScriptsParser: Defined mover named "high_res_ensemble" of type HighResEnsemble protocols.rosetta_scripts.ParsedProtocol: ParsedProtocol mover with the following settings protocols.rosetta_scripts.ParsedProtocol: Added mover "transform_ensemble" protocols.rosetta_scripts.ParsedProtocol: Added mover "high_res_ensemble" protocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job protocols.jd2.PDBJobInputter: filling pose from saved copy inputs/girk_ligands.pdb protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER TransformEnsemble - transform_ensemble======================= protocols.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 protocols.qsar.scoring_grid.GridManager: No conformation matching hash: ea0d0217292cab49719c09d825c2c44abe541b6b Updating grid and adding it to the cache protocols.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 protocols.qsar.scoring_grid.GridManager: No conformation matching hash: 2e60eadae490aedb9bfac0fb0ce96b14eb96c96d Updating grid and adding it to the cache protocols.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 protocols.qsar.scoring_grid.GridManager: No conformation matching hash: f079063253dc08dc09da8f1e460b8fb260afd9d3 Updating grid and adding it to the cache core.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B core.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C core.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D protocols.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 protocols.qsar.scoring_grid.GridManager: No conformation matching hash: 0c8cfb552ade610d08b28be0ed1a7a0bec6d7af0 Updating grid and adding it to the cache protocols.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 protocols.qsar.scoring_grid.GridManager: No conformation matching hash: de966eceb74452c87f4790ca49b1b946881cb46e Updating grid and adding it to the cache protocols.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 protocols.qsar.scoring_grid.GridManager: No conformation matching hash: 1c51bdf937a843d7639023e934afcb940c31ec26 Updating grid and adding it to the cache protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER HighResEnsemble - high_res_ensemble======================= core.kinematics.FoldTree: delete_jump_seqpos: deleting jump 1 core.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 2 to 1 core.kinematics.FoldTree: delete_jump_seqpos: deleting jump 2 core.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 3 to 2 core.kinematics.FoldTree: delete_jump_seqpos: deleting jump 1 core.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 2 to 1 protocols.ligand_docking.ligand_options.Protocol: Initializing options: protocols.ligand_docking.ligand_options.Protocol: allow_minimization_: 1 protocols.ligand_docking.ligand_options.Protocol: allow_repacking_: 1 protocols.ligand_docking.ligand_options.Protocol: all_residues_: 0 core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B core.pack.pack_rotamers: built 3116 rotamers at 56 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMFIETEATIGYQSLGSIVDAFLICZ, best_energy: -214.784 Adjusted Current Score is-3701.07 Score Delta is-20.7981 Monte Carlo Accepted Beat lowest score core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C core.pack.pack_rotamers: built 3702 rotamers at 60 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: WTTIVMTETETTIGLLQSVLGSNRFITYTVAWFMFIETEATIGYQSLGSIVDAFLIGCMZ, best_energy: -241.925 Adjusted Current Score is-3728.69 Score Delta is-66.2297 Monte Carlo Accepted Beat lowest score core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D core.pack.pack_rotamers: built 3539 rotamers at 58 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMWFIETEATIGYFQSLGSIVDAFLICZ, best_energy: -234.149 Adjusted Current Score is-3711.15 Score Delta is-29.9439 Monte Carlo Accepted Beat lowest score Correlation For Cycle 1 is 0.5core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B Adjusted Current Score is-3706.62 Score Delta is-4.55449 Monte Carlo Accepted Beat lowest score core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C Adjusted Current Score is-3727.88 Score Delta is0.813652 rejected core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D Adjusted Current Score is-3716.9 Score Delta is-6.74687 Monte Carlo Accepted Beat lowest score Correlation For Cycle 2 is 0.5core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B Adjusted Current Score is-3709.66 Score Delta is-3.04019 Monte Carlo Accepted Beat lowest score core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C Adjusted Current Score is-3728.19 Score Delta is0.497206 Monte Carlo Accepted core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D Adjusted Current Score is-3716.51 Score Delta is0.383375 Monte Carlo Accepted Correlation For Cycle 3 is 0.5core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B core.pack.pack_rotamers: built 2825 rotamers at 51 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTETTIGLLQSVGSNRIFILTYTVAWFMFIETEATIYQSLGSIVDAFLICZ, best_energy: -212.965 Adjusted Current Score is-3716.48 Score Delta is-6.82169 Monte Carlo Accepted Beat lowest score core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C core.pack.pack_rotamers: built 3378 rotamers at 54 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTETTLLIQSVLGSINARNLIFILTYTVAWFMFITEATIQLGSIVDAFLIGCMZ, best_energy: -233.896 Adjusted Current Score is-3722.55 Score Delta is5.64364 rejected core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D core.pack.pack_rotamers: built 3319 rotamers at 54 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTTETTILLQSVLGSIVNRIFILTYTVAWFMFIETEATIFQSLGSIVDAFLICZ, best_energy: -233.991 Adjusted Current Score is-3744.62 Score Delta is-28.1116 Monte Carlo Accepted Beat lowest score Correlation For Cycle 4 is 1core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B Adjusted Current Score is-3725.76 Score Delta is-9.27331 Monte Carlo Accepted Beat lowest score core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C Adjusted Current Score is-3731.28 Score Delta is-3.08345 Monte Carlo Accepted Beat lowest score core.pack.task: Packer task: initialize from command line() core.pack.rotamers.SingleLigandRotamerLibrar