core.init: Checking for fconfig files in pwd and ./rosetta/flags core.init: Rosetta version: rosetta.binary.linux.release-247 r247 2020.08+release.cb1caba cb1cabafd7463ab703f6abf5efa33d2707b85924 https://www.rosettacommons.org 2020-02-21T14:46:08.581859 core.init: command: /gpfs/group/cdm8/default/protein_external/rosetta_bin_linux_2020.08.61146_bundle/main/source/bin/rosetta_scripts.static.linuxgccrelease @options.txt -in:file:s ../../input_files/BTE_C12_Rosetta.pdb -in:file:extra_res_fa ../../input_files/SPE.params -qsar:grid_dir ./C12_score_grid/ -out:nstruct 1 basic.random.init_random_generator: 'RNG device' seed mode, using '/dev/urandom', seed=-436590588 seed_offset=0 real_seed=-436590588 basic.random.init_random_generator: RandomGenerator:init: Normal mode, seed=-436590588 RG_type=mt19937 core.init: Resolved executable path: /gpfs/group/cdm8/default/protein_external/rosetta_bin_linux_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/static/rosetta_scripts.static.linuxgccrelease core.init: Looking for database based on location of executable: /gpfs/group/cdm8/default/protein_external/rosetta_bin_linux_2020.08.61146_bundle/main/database/ protocols.jd2.PDBJobInputter: Instantiate PDBJobInputter protocols.jd2.PDBJobInputter: PDBJobInputter::fill_jobs protocols.jd2.PDBJobInputter: pushed ../../input_files/BTE_C12_Rosetta.pdb nstruct index 1 protocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ... protocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job protocols.jd2.PDBJobInputter: filling pose from PDB ../../input_files/BTE_C12_Rosetta.pdb core.chemical.GlobalResidueTypeSet: Finished initializing fa_standard residue type set. Created 75 residue types core.chemical.GlobalResidueTypeSet: Total time to initialize 0.11 seconds. core.import_pose.import_pose: File '../../input_files/BTE_C12_Rosetta.pdb' automatically determined to be of type PDB core.chemical.GlobalResidueTypeSet: [ WARNING ] Could not find: '28' in pdb components files! Skipping residue... core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 7 atoms at position 1 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU:NtermProteinFull core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 2 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 3 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 4 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TYR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 5 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 6 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 7 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 8 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 9 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 10 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS_D core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 11 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 12 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 13 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 14 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS_D core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 15 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 16 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 17 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 18 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 19 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 20 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 21 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 22 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 23 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 24 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 25 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 26 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 27 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TYR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 28 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 29 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 30 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 31 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PRO core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 32 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 33 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 34 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 35 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 36 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 37 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 38 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 39 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 40 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 7 atoms at position 41 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: MET core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 42 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 43 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS_D core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 7 atoms at position 44 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: MET core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 45 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 46 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 47 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 48 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 49 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 50 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 51 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 52 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 53 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 54 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 55 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 56 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 57 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 58 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 59 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 60 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 61 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 62 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 63 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 64 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 65 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 66 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 67 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 7 atoms at position 68 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: MET core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 69 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 70 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 71 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 72 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 73 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 7 atoms at position 74 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: MET core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 75 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TRP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 76 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 77 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 78 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 79 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 80 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 81 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 82 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 83 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 84 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 85 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 86 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 87 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TYR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 88 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PRO core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 89 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 90 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TRP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 91 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 92 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 93 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 94 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 95 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 96 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 97 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 98 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: CYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 99 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TRP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 100 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 101 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 102 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 103 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 104 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 105 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 106 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 107 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 7 atoms at position 108 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: MET core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 109 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 110 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 111 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 112 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 113 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 114 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 115 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 116 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 117 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: CYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 118 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 119 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 120 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 121 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 122 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 123 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 124 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 125 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 126 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: CYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 127 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 128 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 129 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 130 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 131 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 132 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 7 atoms at position 133 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: MET core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 134 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 135 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 136 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 137 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 138 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 139 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 140 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 141 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 142 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 143 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 144 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PRO core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 145 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 146 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 147 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 148 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 149 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 150 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 151 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 152 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 153 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PRO core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 154 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 155 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 156 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 157 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 158 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 159 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 160 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 161 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 162 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 163 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 164 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 165 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 166 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 167 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 168 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 169 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 170 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 171 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 172 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 173 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 174 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 175 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 176 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 177 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 178 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 179 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TYR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 180 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 181 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 182 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 183 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 184 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 185 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 186 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PRO core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 187 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 188 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TRP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 189 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 190 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 191 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 192 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 193 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 194 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 195 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 196 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS_D core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 197 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 198 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 199 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 200 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 11 atoms at position 201 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 202 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TYR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 203 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 204 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 205 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TRP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 206 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 207 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 208 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 209 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 210 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 211 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PRO core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 212 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 213 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 214 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 215 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 216 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 217 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 218 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS_D core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 219 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS_D core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 220 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ILE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 221 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 222 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 223 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PHE core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 224 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 225 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 226 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 227 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TYR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 228 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 229 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 230 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 231 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: CYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 232 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 233 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 234 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 235 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 236 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 237 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 238 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 239 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 240 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 241 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 242 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 243 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 244 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 245 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 246 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 247 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 248 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 249 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 250 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 251 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 252 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 253 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 254 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: CYS core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 255 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ASP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 256 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: HIS_D core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 257 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 258 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 259 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLN core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 260 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 261 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 262 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 263 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLY core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 264 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: SER core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 265 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 266 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: VAL core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 8 atoms at position 267 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LEU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 268 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 269 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ALA core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 270 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 271 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: THR core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 4 atoms at position 272 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: GLU core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 2 atoms at position 273 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: TRP core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 10 atoms at position 274 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: ARG core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 6 atoms at position 275 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: PRO core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 12 atoms at position 276 in file ../../input_files/BTE_C12_Rosetta.pdb. Best match rsd_type: LYS:CtermProteinFull core.conformation.Conformation: [ WARNING ] missing heavyatom: OD2 on residue ASP 192 core.conformation.Conformation: [ WARNING ] missing heavyatom: OXT on residue LYS:CtermProteinFull 276 core.conformation.Conformation: [ WARNING ] Failed to find a residue connection for residue 277 with connection point 1 core.pack.pack_missing_sidechains: packing residue number 192 because of missing atom number 8 atom name OD2 core.pack.task: Packer task: initialize from command line() 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 core.pack.dunbrack.RotamerLibrary: Using Dunbrack library binary file '/gpfs/group/cdm8/default/protein_external/rosetta_bin_linux_2020.08.61146_bundle/main/database/rotamer/bbdep02.May.sortlib.Dunbrack02.lib.bin'. core.pack.dunbrack.RotamerLibrary: Dunbrack library took 0.05 seconds to load from binary core.pack.pack_rotamers: built 1 rotamers at 1 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph 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 712 rotamers at 277 positions. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.io.pdb.file_data: [ WARNING ] OPT-H: heavyatom chi angle change: chidev= 180.000 chino= 2 position: 2 ASN ASN core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 169.102 chino= 3 position: 4 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.966 chino= 2 position: 7 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: heavyatom chi angle change: chidev= 180.000 chino= 2 position: 14 HIS_D HIS_D core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 149.788 chino= 2 position: 21 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.842 chino= 2 position: 26 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.623 chino= 3 position: 27 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 132.705 chino= 2 position: 34 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.456 chino= 2 position: 35 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 84.665 chino= 2 position: 36 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.314 chino= 2 position: 48 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.734 chino= 2 position: 54 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 92.962 chino= 2 position: 64 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.398 chino= 2 position: 65 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.914 chino= 2 position: 69 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.231 chino= 2 position: 80 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.438 chino= 3 position: 87 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.188 chino= 2 position: 89 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.498 chino= 2 position: 93 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.027 chino= 2 position: 98 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 147.610 chino= 2 position: 103 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: heavyatom chi angle change: chidev= 180.000 chino= 2 position: 105 ASN ASN core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 147.325 chino= 2 position: 117 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.162 chino= 2 position: 119 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.527 chino= 2 position: 124 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 135.856 chino= 2 position: 126 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.381 chino= 2 position: 127 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.140 chino= 2 position: 128 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.154 chino= 2 position: 130 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.069 chino= 2 position: 135 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.691 chino= 2 position: 137 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.190 chino= 2 position: 141 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.219 chino= 2 position: 142 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.236 chino= 2 position: 175 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 138.464 chino= 2 position: 176 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.447 chino= 3 position: 179 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.690 chino= 2 position: 185 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: heavyatom chi angle change: chidev= 180.000 chino= 3 position: 195 GLN GLN core.io.pdb.file_data: [ WARNING ] OPT-H: heavyatom chi angle change: chidev= 180.000 chino= 2 position: 196 HIS_D HIS_D core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.076 chino= 3 position: 202 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.054 chino= 2 position: 209 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.249 chino= 2 position: 213 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.426 chino= 2 position: 217 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 126.535 chino= 2 position: 221 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.443 chino= 2 position: 222 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.780 chino= 2 position: 224 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.536 chino= 3 position: 227 TYR TYR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.545 chino= 2 position: 231 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.604 chino= 2 position: 232 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.263 chino= 2 position: 235 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 64.901 chino= 2 position: 239 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.207 chino= 2 position: 241 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.300 chino= 2 position: 242 THR THR core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.553 chino= 2 position: 244 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.427 chino= 2 position: 247 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 119.738 chino= 2 position: 248 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 133.445 chino= 2 position: 254 CYS CYS core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.428 chino= 2 position: 264 SER SER core.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.242 chino= 2 position: 271 THR THR protocols.rosetta_scripts.RosettaScriptsParser: dock_design_filename=main_dock.xml protocols.rosetta_scripts.RosettaScriptsParser: Generating XML Schema for rosetta_scripts... protocols.rosetta_scripts.RosettaScriptsParser: ...done protocols.rosetta_scripts.RosettaScriptsParser: Initializing schema validator... protocols.rosetta_scripts.RosettaScriptsParser: ...done protocols.rosetta_scripts.RosettaScriptsParser: Validating input script... protocols.rosetta_scripts.RosettaScriptsParser: ...done protocols.rosetta_scripts.RosettaScriptsParser: Parsed script: 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 protocols.rosetta_scripts.RosettaScriptsParser: Defined mover named "transform" of type Transform protocols.rosetta_scripts.RosettaScriptsParser: Defined mover named "high_res_docker" of type HighResDocker protocols.rosetta_scripts.RosettaScriptsParser: Defined mover named "final" of type FinalMinimizer protocols.rosetta_scripts.RosettaScriptsParser: Defined mover named "add_scores" of type InterfaceScoreCalculator protocols.constraint_movers.ConstraintSetMover: of type ConstraintSetMover with constraint file: ../../input_files/C12.cst protocols.rosetta_scripts.RosettaScriptsParser: Defined mover named "covalent" of type ConstraintSetMover protocols.rosetta_scripts.ParsedProtocol: ParsedProtocol mover with the following movers and filters protocols.rosetta_scripts.ParsedProtocol: added mover "covalent" with filter "true_filter" protocols.rosetta_scripts.ParsedProtocol: added mover "final" with filter "true_filter" protocols.rosetta_scripts.ParsedProtocol: added mover "add_scores" with filter "true_filter" protocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job protocols.jd2.PDBJobInputter: filling pose from saved copy ../../input_files/BTE_C12_Rosetta.pdb protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER ConstraintSetMover - covalent======================= core.scoring.constraints.ConstraintsIO: read constraints from ../../input_files/C12.cst core.scoring.constraints.ConstraintsIO: Read in 4 constraints protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FinalMinimizer - final======================= protocols.ligand_docking.ligand_options.FinalMinimizer: Energy prior to minimizing: 252816 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.72529e-09 Deriv= -75.6708 Finite Diff= 15.2734 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 8.57557e-09 Deriv= -131.504 Finite Diff= 192.103 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.62611e-09 Deriv= -2796.28 Finite Diff= 4846.65 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.69559e-09 Deriv= -584.953 Finite Diff= 479.66 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 8.94569e-08 Deriv= -7273.66 Finite Diff= 29471.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#185 protocols.ligand_docking.ligand_options.FinalMinimizer: Energy after minimizing: 251101 protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER InterfaceScoreCalculator - add_scores======================= protocols.moves.RigidBodyMover: Translate: Jump (before): RT -0.0988777 0.605051 0.790023 -0.12322 -0.795248 0.593631 0.987441 -0.0386497 0.153187 -17.0532 0.827018 30.8624 protocols.moves.RigidBodyMover: Translate: Jump (after): RT -0.0988777 0.605051 0.790023 -0.12322 -0.795248 0.593631 0.987441 -0.0386497 0.153187 -17.0613 1.65319 30.299 protocols.moves.RigidBodyMover: Translate: Jump (before): RT -0.0988777 0.605051 0.790023 -0.12322 -0.795248 0.593631 0.987441 -0.0386497 0.153187 -17.0613 1.65319 30.299 protocols.moves.RigidBodyMover: Translate: Jump (after): RT -0.0988777 0.605051 0.790023 -0.12322 -0.795248 0.593631 0.987441 -0.0386497 0.153187 -13.034 -411.433 311.979 protocols.qsar.scoring_grid.GridManager: No conformation matching hash: 68f8311181ebade10b2cff54f3f436f570bd9ef0 Updating grid and adding it to the cache protocols.qsar.scoring_grid.GridManager: wrote grid matching hash: 68f8311181ebade10b2cff54f3f436f570bd9ef0 to disk protocols.rosetta_scripts.ParsedProtocol: setting status to success protocols.jd2.JobDistributor: BTE_C12_Rosetta_0001 reported success in 27 seconds protocols.jd2.JobDistributor: no more batches to process... protocols.jd2.JobDistributor: 1 jobs considered, 1 jobs attempted in 27 seconds protocols.jd2.JobDistributor: [ WARNING ] The following options have been set, but have not yet been used: -packing:ignore_ligand_chi