SubTest PyRosetta.unit.D100

Branch: rosetta:commits 「revision: №20727」
Test: ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit
SubTest: D100_Docking
SubTest files: 「file-system-view」
Daemon: nobu-3
State: D100_Docking

core.init: Checking for fconfig files in pwd and ./rosetta/flags core.init: Rosetta version: 2025.12.post.dev+366.HEAD.eb335bbef6 eb335bbef6d6c316ce39cc03c8dca6ea8f2c8ac3 git@github.com:RosettaCommons/rosetta.git 2025-04-03T17:18:52 core.init: Rosetta extras: [cxx11thread, serialization] core.init: command: PyRosetta -ex1 -ex2aro -constant_seed -database /home/benchmark/rosetta/source/build/PyRosetta/Linux-5.4.0-84-generic-x86_64-with-glibc2.27/clang-6.0.0/python-3.8/minsizerel.serialization.thread/build/pyrosetta/database basic.random.init_random_generator: Constant seed mode, seed=1111111 seed_offset=0 real_seed=1111111 thread_index=0 basic.random.init_random_generator: RandomGenerator:init: Normal mode, seed=1111111 RG_type=mt19937 core.chemical.GlobalResidueTypeSet: Finished initializing fa_standard residue type set. Created 985 residue types core.chemical.GlobalResidueTypeSet: Total time to initialize 1.31994 seconds. core.import_pose.import_pose: File '../test/data/test_dock.pdb' automatically determined to be of type PDB from contents. core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom O in residue 13 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 36 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 36 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NZ in residue 36 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CA in residue 77 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom O in residue 77 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom OG in residue 77 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 79 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 79 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NZ in residue 79 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 87 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 87 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 87 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NZ in residue 87 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 93 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 93 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NZ in residue 93 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 116 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 116 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom OE1 in residue 116 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 145 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 145 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NE in residue 145 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CZ in residue 145 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NH1 in residue 145 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NH2 in residue 145 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom N in residue 149 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CA in residue 149 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom C in residue 149 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom O in residue 149 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CB in residue 149 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom N in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CA in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom C in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom O in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CB in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom OD1 in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom ND2 in residue 150 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 154 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NE in residue 154 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CZ in residue 154 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NH1 in residue 154 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NH2 in residue 154 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 169 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 169 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 169 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 170 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 170 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NZ in residue 170 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CB in residue 203 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 203 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 203 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 203 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NZ in residue 203 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG1 in residue 227 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom OE1 in residue 239 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NE2 in residue 239 E. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CB in residue 8 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 8 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD in residue 8 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE in residue 8 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NZ in residue 8 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CB in residue 28 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 28 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom ND1 in residue 28 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD2 in residue 28 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CE1 in residue 28 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom NE2 in residue 28 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CG in residue 49 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom CD2 in residue 49 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom OD1 in residue 50 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] PDB reader is ignoring atom ND2 in residue 50 I. Pass flag -ignore_zero_occupancy false to change this behavior core.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] skipping pdb residue b/c it's missing too many mainchain atoms: 77 E SER SER core.io.pose_from_sfr.PoseFromSFRBuilder: missing: CA core.conformation.Conformation: [ WARNING ] missing heavyatom: O on residue LEU 13 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue LYS 34 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS 34 core.conformation.Conformation: [ WARNING ] missing heavyatom: NZ on residue LYS 34 core.chemical.AtomICoor: [ WARNING ] IcoorAtomID::atom_id(): Cannot get atom_id for POLYMER_LOWER of residue GLU 75. Returning BOGUS ID instead. core.conformation.Residue: [ WARNING ] missing an atom: 75 H that depends on a nonexistent polymer connection! core.conformation.Residue: [ WARNING ] --> generating it using idealized coordinates. core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue LYS 76 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS 76 core.conformation.Conformation: [ WARNING ] missing heavyatom: NZ on residue LYS 76 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue LYS 84 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue LYS 84 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS 84 core.conformation.Conformation: [ WARNING ] missing heavyatom: NZ on residue LYS 84 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue LYS 90 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS 90 core.conformation.Conformation: [ WARNING ] missing heavyatom: NZ on residue LYS 90 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue GLN 113 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue GLN 113 core.conformation.Conformation: [ WARNING ] missing heavyatom: OE1 on residue GLN 113 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue ARG 142 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue ARG 142 core.conformation.Conformation: [ WARNING ] missing heavyatom: NE on residue ARG 142 core.conformation.Conformation: [ WARNING ] missing heavyatom: CZ on residue ARG 142 core.conformation.Conformation: [ WARNING ] missing heavyatom: NH1 on residue ARG 142 core.conformation.Conformation: [ WARNING ] missing heavyatom: NH2 on residue ARG 142 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue ARG 147 core.conformation.Conformation: [ WARNING ] missing heavyatom: NE on residue ARG 147 core.conformation.Conformation: [ WARNING ] missing heavyatom: CZ on residue ARG 147 core.conformation.Conformation: [ WARNING ] missing heavyatom: NH1 on residue ARG 147 core.conformation.Conformation: [ WARNING ] missing heavyatom: NH2 on residue ARG 147 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue LYS 162 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue LYS 162 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS 162 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue LYS 163 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS 163 core.conformation.Conformation: [ WARNING ] missing heavyatom: NZ on residue LYS 163 core.conformation.Conformation: [ WARNING ] missing heavyatom: CB on residue LYS 196 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue LYS 196 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue LYS 196 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS 196 core.conformation.Conformation: [ WARNING ] missing heavyatom: NZ on residue LYS 196 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG1 on residue VAL 220 core.conformation.Conformation: [ WARNING ] missing heavyatom: OE1 on residue GLN 232 core.conformation.Conformation: [ WARNING ] missing heavyatom: NE2 on residue GLN 232 core.conformation.Conformation: [ WARNING ] missing heavyatom: CB on residue LYS:NtermProteinFull 239 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue LYS:NtermProteinFull 239 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD on residue LYS:NtermProteinFull 239 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE on residue LYS:NtermProteinFull 239 core.conformation.Conformation: [ WARNING ] missing heavyatom: NZ on residue LYS:NtermProteinFull 239 core.conformation.Conformation: [ WARNING ] missing heavyatom: CB on residue HIS 259 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue HIS 259 core.conformation.Conformation: [ WARNING ] missing heavyatom: ND1 on residue HIS 259 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD2 on residue HIS 259 core.conformation.Conformation: [ WARNING ] missing heavyatom: CE1 on residue HIS 259 core.conformation.Conformation: [ WARNING ] missing heavyatom: NE2 on residue HIS 259 core.conformation.Conformation: [ WARNING ] missing heavyatom: CG on residue TYR 280 core.conformation.Conformation: [ WARNING ] missing heavyatom: CD2 on residue TYR 280 core.conformation.Conformation: [ WARNING ] missing heavyatom: OD1 on residue ASN 281 core.conformation.Conformation: [ WARNING ] missing heavyatom: ND2 on residue ASN 281 core.conformation.Conformation: [ WARNING ] Failed to find a residue connection for residue 74 with connection point 2 core.conformation.Conformation: [ WARNING ] Failed to find a residue connection for residue 75 with connection point 1 core.conformation.Conformation: Found disulfide between residues 1 119 core.conformation.Conformation: Found disulfide between residues 40 56 core.conformation.Conformation: Found disulfide between residues 133 194 core.conformation.Conformation: Found disulfide between residues 161 175 core.conformation.Conformation: Found disulfide between residues 184 213 core.pack.pack_missing_sidechains: packing residue number 34 because of missing atom number 7 atom name CD core.pack.pack_missing_sidechains: packing residue number 76 because of missing atom number 6 atom name CG core.pack.pack_missing_sidechains: packing residue number 84 because of missing atom number 6 atom name CG core.pack.pack_missing_sidechains: packing residue number 90 because of missing atom number 7 atom name CD core.pack.pack_missing_sidechains: packing residue number 113 because of missing atom number 6 atom name CG core.pack.pack_missing_sidechains: packing residue number 142 because of missing atom number 6 atom name CG core.pack.pack_missing_sidechains: packing residue number 147 because of missing atom number 7 atom name CD core.pack.pack_missing_sidechains: packing residue number 162 because of missing atom number 6 atom name CG core.pack.pack_missing_sidechains: packing residue number 163 because of missing atom number 7 atom name CD core.pack.pack_missing_sidechains: packing residue number 196 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 220 because of missing atom number 6 atom name CG1 core.pack.pack_missing_sidechains: packing residue number 232 because of missing atom number 8 atom name OE1 core.pack.pack_missing_sidechains: packing residue number 239 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 259 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 280 because of missing atom number 6 atom name CG core.pack.pack_missing_sidechains: packing residue number 281 because of missing atom number 7 atom name OD1 core.pack.task: Packer task: initialize from command line() core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 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/hbonds/ref2015_params/HBPoly1D.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBFadeIntervals.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBEval.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/DonStrength.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/AccStrength.csv basic.io.database: Database file opened: scoring/score_functions/rama/fd/all.ramaProb basic.io.database: Database file opened: scoring/score_functions/rama/fd/prepro.ramaProb basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.all.txt basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.gly.txt basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.pro.txt basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.valile.txt 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 core.scoring.P_AA: shapovalov_lib::shap_p_aa_pp_smooth_level of 1( aka low_smooth ) got activated. basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/shapovalov/10deg/kappa131/a20.prop basic.io.database: Database file opened: scoring/score_functions/elec_cp_reps.dat core.scoring.elec.util: Read 40 countpair representative atoms core.pack.dunbrack.RotamerLibrary: shapovalov_lib_fixes_enable option is true. core.pack.dunbrack.RotamerLibrary: shapovalov_lib::shap_dun10_smooth_level of 1( aka lowest_smooth ) got activated. core.pack.dunbrack.RotamerLibrary: Binary rotamer library selected: /home/benchmark/rosetta/source/build/PyRosetta/Linux-5.4.0-84-generic-x86_64-with-glibc2.27/clang-6.0.0/python-3.8/minsizerel.serialization.thread/build/pyrosetta/database/rotamer/shapovalov/StpDwn_0-0-0/Dunbrack10.lib.bin core.pack.dunbrack.RotamerLibrary: Using Dunbrack library binary file '/home/benchmark/rosetta/source/build/PyRosetta/Linux-5.4.0-84-generic-x86_64-with-glibc2.27/clang-6.0.0/python-3.8/minsizerel.serialization.thread/build/pyrosetta/database/rotamer/shapovalov/StpDwn_0-0-0/Dunbrack10.lib.bin'. core.pack.dunbrack.RotamerLibrary: Dunbrack 2010 library took 0.286019 seconds to load from binary core.pack.pack_rotamers: built 238 rotamers at 16 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph basic.thread_manager.RosettaThreadManager: Creating a thread pool of 1 threads. basic.thread_manager.RosettaThreadPool: Launched 0 new threads. core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). core.chemical.GlobalResidueTypeSet: Finished initializing centroid residue type set. Created 69 residue types core.chemical.GlobalResidueTypeSet: Total time to initialize 0.019996 seconds. 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 basic.io.database: Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 protocols.docking.DockingInitialPerturbation: Reading options... core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 protocols.moves.RigidBodyMover: Randomize: Jump (before): RT -0.43256 0.815075 -0.385415 -0.869462 -0.490229 -0.0609182 -0.238594 0.308753 0.92073 -20.1643 -14.8001 1.00855 protocols.moves.RigidBodyMover: Randomize: Rot. Center (before): 7.27132 -0.353633 18.2062 protocols.geometry.RB_geometry: random_reorientation_matrix phi: 99.6306 psi: 274.195 theta: 88.635 protocols.moves.RigidBodyMover: Randomize: Jump (after): RT 0.501566 0.0943906 -0.859955 -0.450893 -0.819823 -0.352967 -0.738328 0.564784 -0.368635 1.19304 -6.08076 -26.9467 protocols.moves.RigidBodyMover: Randomize: Rot. Center (after): 7.27132 -0.353633 18.2062 protocols.moves.RigidBodyMover: Randomize: --- protocols.moves.RigidBodyMover: Randomize: Jump (before): RT 0.501566 0.0943906 -0.859955 -0.450893 -0.819823 -0.352967 -0.738328 0.564784 -0.368635 1.19304 -6.08076 -26.9467 protocols.moves.RigidBodyMover: Randomize: Rot. Center (before): 14.3539 25.5364 12.8647 protocols.geometry.RB_geometry: random_reorientation_matrix phi: 168.165 psi: 253.962 theta: 126.406 protocols.moves.RigidBodyMover: Randomize: Jump (after): RT 0.90194 0.265425 -0.340666 0.355013 -0.00652657 0.934839 0.245906 -0.964109 -0.100116 3.28027 -14.8952 32.2801 protocols.moves.RigidBodyMover: Randomize: Rot. Center (after): 26.3065 0.818941 -13.1763 protocols.moves.RigidBodyMover: Randomize: --- protocols.moves.RigidBodyMover: Spin: Jump (before): RT 0.904505 0.256377 -0.340796 0.348103 0.017797 0.937287 0.246364 -0.966413 -0.0731481 7.43102 0.0211541 38.4478 protocols.moves.RigidBodyMover: Spin: Rot (before): 15.2576 -9.26054 -20.5784 protocols.moves.RigidBodyMover: Spin: Jump (after): RT 0.96652 0.250828 -0.0540836 0.0814818 -0.10016 0.991629 0.243312 -0.962836 -0.117244 6.83388 -0.112006 38.5401 protocols.moves.RigidBodyMover: Spin: Rot (after): 15.2576 -9.26054 -20.5784 protocols.moves.RigidBodyMover: Spin: --- protocols.docking.DockingInitialPerturbation: sliding into contact protocols.docking.DockingInitialPerturbation: Moving away protocols.docking.DockingInitialPerturbation: Moving together basic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score protocols.docking.DockingProtocol: Danger Will Robinson! Native is an impostor! protocols.docking.DockingProtocol: Setting docking foldtree protocols.docking.DockingProtocol: old fold tree: FOLD_TREE EDGE 1 190 -1 EDGE 190 238 -1 EDGE 190 285 1 EDGE 285 239 -1 EDGE 285 301 -1 protocols.docking.DockingProtocol: new fold tree: FOLD_TREE EDGE 1 190 -1 EDGE 190 238 -1 EDGE 190 285 1 EDGE 285 239 -1 EDGE 285 301 -1 protocols.docking.DockingProtocol: //////////////////////////////////////////////////////////////////////////////// protocols.docking.DockingProtocol: /// Rosetta 3 Docking Protocol /// protocols.docking.DockingProtocol: /// /// protocols.docking.DockingProtocol: /// Dockable Jumps: 1 /// protocols.docking.DockingProtocol: /// Low Resolution Docking Protocol: on /// protocols.docking.DockingProtocol: /// High Resolution Docking Protocol: on /// protocols.docking.DockingProtocol: /// Low Resolution Filter: on /// protocols.docking.DockingProtocol: /// High Resolution Filter: on /// protocols.docking.DockingProtocol: //////////////////////////////////////////////////////////////////////////////// protocols.docking.DockingProtocol: FOLD_TREE EDGE 1 190 -1 EDGE 190 238 -1 EDGE 190 285 1 EDGE 285 239 -1 EDGE 285 301 -1 protocols.docking.DockingInitialPerturbation: sliding into contact for centroid mode protocols.docking.DockingInitialPerturbation: sliding into contact protocols.docking.DockingInitialPerturbation: Moving away protocols.docking.DockingInitialPerturbation: Moving together protocols.docking.DockingProtocol: finished initial perturbation protocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ... protocols.docking.DockingLowRes: in DockingLowRes.apply protocols.docking.DockingLowRes: //////////////////////////////////////////////////////////////////////////////// protocols.docking.DockingLowRes: /// Docking Low Res Protocol /// protocols.docking.DockingLowRes: /// /// protocols.docking.DockingLowRes: /// Centroid Inner Cycles: 50 /// protocols.docking.DockingLowRes: /// Centroid Outer Cycles: 10 /// protocols.docking.DockingLowRes: /// Scorefunction: /// protocols.docking.DockingLowRes: ScoreFunction::show(): weights: (interchain_pair 1) (interchain_vdw 1) (interchain_env 1) (interchain_contact 2) energy_method_options: EnergyMethodOptions::show: aa_composition_setup_files: protocols.docking.DockingLowRes: EnergyMethodOptions::show: mhc_epitope_setup_files: protocols.docking.DockingLowRes: EnergyMethodOptions::show: netcharge_setup_files: protocols.docking.DockingLowRes: EnergyMethodOptions::show: aspartimide_penalty_value: 25 protocols.docking.DockingLowRes: EnergyMethodOptions::show: etable_type: FA_STANDARD_DEFAULT analytic_etable_evaluation: 1 EnergyMethodOptions::show: method_weights: free_res EnergyMethodOptions::show: unfolded_energies_type: UNFOLDED_SCORE12 protocols.docking.DockingLowRes: EnergyMethodOptions::show: split_unfolded_label_type: SPLIT_UNFOLDED_MM protocols.docking.DockingLowRes: EnergyMethodOptions::show: split_unfolded_value_type: SPLIT_UNFOLDED_BOLTZ protocols.docking.DockingLowRes: EnergyMethodOptions::show: atom_vdw_atom_type_set_name: centroid protocols.docking.DockingLowRes: EnergyMethodOptions::show: covalent_labeling_input: protocols.docking.DockingLowRes: EnergyMethodOptions::show: covalent_labeling_fa_input: protocols.docking.DockingLowRes: EnergyMethodOptions::show: hrf_dynamics_input: protocols.docking.DockingLowRes: EnergyMethodOptions::show: depc_ms_input: protocols.docking.DockingLowRes: EnergyMethodOptions::show: exclude_protein_protein_fa_elec: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: exclude_RNA_RNA_fa_elec: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: exclude_RNA_protein_fa_elec: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: exclude_monomer_fa_elec: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_max_dis: 5.5 protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_min_dis: 1.6 protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_die: 10 protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_no_dis_dep_die: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_sigmoidal_die: true protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_sigmoidal_D: 80 protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_sigmoidal_D0: 6 protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_sigmoidal_S: 0.4 protocols.docking.DockingLowRes: EnergyMethodOptions::show: smooth_fa_elec: true protocols.docking.DockingLowRes: EnergyMethodOptions::show: grpelec_fade_type: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: grpelec_fade_param1: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: grpelec_fade_param2: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: grpelec_fade_hbond: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: grp_cpfxn: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: elec_group_file: /scoring/score_functions/elec_group_def.dat protocols.docking.DockingLowRes: EnergyMethodOptions::show: grpelec_context_dependent: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: use_polarization: true protocols.docking.DockingLowRes: EnergyMethodOptions::show: use_gen_kirkwood: true protocols.docking.DockingLowRes: EnergyMethodOptions::show: protein_dielectric: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: water_dielectric: 78.3 protocols.docking.DockingLowRes: EnergyMethodOptions::show: exclude_DNA_DNA: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: exclude_intra_res_protein: true protocols.docking.DockingLowRes: EnergyMethodOptions::show: count_pair_hybrid: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: count_pair_full: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: put_intra_into_total: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: geom_sol_interres_path_distance_cutoff: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: geom_sol_intrares_path_distance_cutoff: true protocols.docking.DockingLowRes: EnergyMethodOptions::show: eval_intrares_elec_ST_only: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: envsmooth_zero_negatives: false protocols.docking.DockingLowRes: EnergyMethodOptions::show: cst_max_seq_sep: 18446744073709551615 protocols.docking.DockingLowRes: EnergyMethodOptions::show: pb_bound_tag: bound protocols.docking.DockingLowRes: EnergyMethodOptions::show: pb_unbound_tag: unbound protocols.docking.DockingLowRes: EnergyMethodOptions::show: arg_cation_pi_his_can_be_pi: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: ordered_wat_penalty: 1.221 protocols.docking.DockingLowRes: EnergyMethodOptions::show: ordered_pt_wat_penalty: 2.709 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_ref_seq_length_: 9 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_term_length_: 3 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_pssm_feat_: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_scorecut_defined_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_scorecut_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_avg_rank_as_energy_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_aa_matrix_defined_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_aa_matrix_: protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_list_defined_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_list_: protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_defined_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_: protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_rank_list_defined_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_rank_list_: protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_rank_defined_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: nmer_svm_rank_: protocols.docking.DockingLowRes: EnergyMethodOptions::show: voids_penalty_energy_containing_cones_cutoff_:6 protocols.docking.DockingLowRes: EnergyMethodOptions::show: voids_penalty_energy_cone_distance_cutoff_: 8 protocols.docking.DockingLowRes: EnergyMethodOptions::show: voids_penalty_energy_cone_dotproduct_cutoff_: 0.1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: voids_penalty_energy_voxel_grid_padding_: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: voids_penalty_energy_voxel_size_: 0.5 protocols.docking.DockingLowRes: EnergyMethodOptions::show: voids_penalty_energy_disabled_except_during_packing_: TRUE protocols.docking.DockingLowRes: EnergyMethodOptions::show: hbnet_bonus_ramping_function_: "quadratic" protocols.docking.DockingLowRes: EnergyMethodOptions::show: hbnet_max_network_size_: 0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_energy_threshold_: -0.25 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_atomic_depth_: 4.5 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_probe_radius_: 2.3 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_resolution_: 0.5 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_oversat_penalty_: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_assume_const_backbone_:1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_natural_corrections1_:0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_cross_chain_:0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_ser_to_helix_bb_:0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: approximate_buried_unsat_penalty_lys_ok_with_1_:0 protocols.docking.DockingLowRes: EnergyMethodOptions::show: target_clash_pdb_: protocols.docking.DockingLowRes: EnergyMethodOptions::show: dump_trajectory_prefix_: traj protocols.docking.DockingLowRes: EnergyMethodOptions::show: dump_trajectory_gz_: FALSE protocols.docking.DockingLowRes: EnergyMethodOptions::show: dump_trajectory_stride_: 1 protocols.docking.DockingLowRes: EnergyMethodOptions::show: bond_angle_central_atoms_to_score: protocols.docking.DockingLowRes: EnergyMethodOptions::show: bond_angle_residue_type_param_set: none protocols.docking.DockingLowRes: HBondOptions::show: hb_max_energy: 0 protocols.docking.DockingLowRes: HBondOptions::show: exclude_DNA_DNA: false protocols.docking.DockingLowRes: HBondOptions::show: exclude_intra_res_protein_: true protocols.docking.DockingLowRes: HBondOptions::show: exclude_intra_res_RNA_: false protocols.docking.DockingLowRes: HBondOptions::show: put_intra_into_total_: false protocols.docking.DockingLowRes: HBondOptions::show: exclude_self_hbonds: true protocols.docking.DockingLowRes: HBondOptions::show: use_hb_env_dep: true protocols.docking.DockingLowRes: HBondOptions::show: use_hb_env_dep_DNA: true protocols.docking.DockingLowRes: HBondOptions::show: smooth_hb_env_dep: true protocols.docking.DockingLowRes: HBondOptions::show: bb_donor_acceptor_check: true protocols.docking.DockingLowRes: HBondOptions::show: decompose_bb_hb_into_pair_energies: false protocols.docking.DockingLowRes: HBondOptions::show: params_database_tag_: ref2015_params protocols.docking.DockingLowRes: HBondOptions::show: use_sp2_chi_penalty_: true protocols.docking.DockingLowRes: HBondOptions::show: sp2_BAH180_rise_: 0.75 protocols.docking.DockingLowRes: HBondOptions::show: sp2_outer_width_: 0.357 protocols.docking.DockingLowRes: HBondOptions::show: measure_sp3acc_BAH_from_hvy_: true protocols.docking.DockingLowRes: HBondOptions::show: fade_energy_: 1 protocols.docking.DockingLowRes: HBondOptions::show: exclude_ether_oxygens_: 0 protocols.docking.DockingLowRes: HBondOptions::show: Mbhbond: false protocols.docking.DockingLowRes: HbondOptions::show: mphbond: false protocols.docking.DockingLowRes: HBondOptions::show: hbond_energy_shift: 0 protocols.docking.DockingLowRes: HBondOptions::show: water_hybrid_sf: false protocols.docking.DockingLowRes: RNA_EnergyMethodOptions::show: syn_G_potential_bonus: 0 protocols.docking.DockingLowRes: RNA_EnergyMethodOptions::show: torsion_potential: ps_04282011 protocols.docking.DockingLowRes: RNA_EnergyMethodOptions::show: suiteness_bonus: Richardson protocols.docking.DockingLowRes: RNA_EnergyMethodOptions::show: rna_base_pair_xy_filename: scoring/rna/rna_base_pair_xy.dat protocols.docking.DockingLowRes: FreeDOF_Options::show: free_suite_bonus: -1 protocols.docking.DockingLowRes: FreeDOF_Options::show: free_2HOprime_bonus: -0.5 protocols.docking.DockingLowRes: FreeDOF_Options::show: free_sugar_bonus: -1 protocols.docking.DockingLowRes: FreeDOF_Options::show: pack_phosphate_penalty: 0.25 protocols.docking.DockingLowRes: FreeDOF_Options::show: free_side_chain_bonus: -0.5 protocols.docking.DockingLowRes: protocols.docking.DockingLowRes: protocols.docking.DockingLowRes: //////////////////////////////////////////////////////////////////////////////// protocols.docking.DockingLowRes: ::::::::::::::::::Centroid Adaptive::::::::::::::::::: protocols.docking.DockingLowRes: Translation magnitude: 0.7 protocols.docking.DockingLowRes: Rotation magnitude: 5 protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Acceptance rate is: 0.32 protocols.docking.DockingLowRes: Translation magnitude: 0.63 protocols.docking.DockingLowRes: Rotation magnitude: 4.5 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.1 protocols.docking.DockingLowRes: Translation magnitude: 0.567 protocols.docking.DockingLowRes: Rotation magnitude: 4.05 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.1 protocols.docking.DockingLowRes: Translation magnitude: 0.5103 protocols.docking.DockingLowRes: Rotation magnitude: 3.645 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.06 protocols.docking.DockingLowRes: Translation magnitude: 0.45927 protocols.docking.DockingLowRes: Rotation magnitude: 3.2805 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.14 protocols.docking.DockingLowRes: Translation magnitude: 0.413343 protocols.docking.DockingLowRes: Rotation magnitude: 2.95245 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.02 protocols.docking.DockingLowRes: Translation magnitude: 0.372009 protocols.docking.DockingLowRes: Rotation magnitude: 2.65721 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.02 protocols.docking.DockingLowRes: Translation magnitude: 0.334808 protocols.docking.DockingLowRes: Rotation magnitude: 2.39148 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0 protocols.docking.DockingLowRes: Translation magnitude: 0.301327 protocols.docking.DockingLowRes: Rotation magnitude: 2.15234 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.04 protocols.docking.DockingLowRes: Translation magnitude: 0.271194 protocols.docking.DockingLowRes: Rotation magnitude: 1.9371 protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Accepted protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Rigid Body Perturbation Rejected protocols.docking.DockingLowRes: Acceptance rate is: 0.14 core.pack.task: Packer task: initialize from command line() core.pack.pack_missing_sidechains: packing residue number 1 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 3 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 4 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 5 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 6 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 7 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 8 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 9 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 10 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 11 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 13 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 14 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 15 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 16 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 18 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 19 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 20 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 21 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 22 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 24 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 25 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 26 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 27 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 28 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 29 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 30 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 31 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 32 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 33 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 34 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 35 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 37 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 38 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 39 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 40 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 43 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 44 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 45 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 46 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 47 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 48 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 49 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 50 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 51 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 52 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 53 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 54 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 55 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 56 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 58 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 59 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 60 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 61 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 62 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 63 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 64 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 65 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 66 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 68 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 69 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 70 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 71 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 73 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 74 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 75 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 76 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 77 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 78 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 79 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 80 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 81 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 82 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 83 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 84 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 85 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 86 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 87 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 88 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 89 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 90 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 91 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 92 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 93 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 94 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 95 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 96 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 97 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 98 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 99 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 100 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 101 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 102 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 103 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 104 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 105 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 106 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 107 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 108 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 109 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 110 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 111 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 112 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 113 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 114 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 115 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 116 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 117 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 118 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 119 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 120 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 121 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 122 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 123 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 124 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 125 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 126 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 127 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 128 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 129 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 131 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 132 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 133 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 134 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 135 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 136 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 138 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 140 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 141 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 142 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 143 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 144 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 145 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 146 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 147 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 148 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 149 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 150 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 151 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 152 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 153 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 154 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 155 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 156 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 157 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 158 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 159 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 160 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 161 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 162 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 163 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 164 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 165 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 167 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 168 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 169 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 170 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 171 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 172 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 173 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 174 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 175 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 176 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 178 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 179 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 181 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 182 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 183 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 184 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 185 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 187 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 188 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 191 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 192 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 193 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 194 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 195 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 196 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 197 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 199 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 200 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 201 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 202 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 203 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 205 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 206 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 207 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 208 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 210 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 211 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 212 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 213 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 214 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 215 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 216 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 217 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 218 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 220 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 221 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 222 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 223 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 224 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 225 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 226 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 227 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 228 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 229 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 230 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 231 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 232 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 233 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 234 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 235 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 236 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 237 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 238 because of missing atom number 6 atom name CB core.pack.pack_missing_sidechains: packing residue number 239 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 240 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 241 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 242 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 243 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 244 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 245 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 247 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 248 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 249 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 250 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 251 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 252 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 253 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 254 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 255 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 256 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 257 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 258 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 259 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 260 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 261 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 262 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 263 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 264 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 265 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 266 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 267 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 268 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 269 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 270 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 272 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 273 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 274 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 275 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 276 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 277 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 278 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 279 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 280 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 281 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 282 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 283 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 284 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 285 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 286 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 287 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 288 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 289 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 291 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 292 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 293 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 294 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 295 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 296 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 297 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 298 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 299 because of missing atom number 5 atom name CB core.pack.pack_missing_sidechains: packing residue number 300 because of missing atom number 5 atom name CB core.pack.pack_rotamers: built 7982 rotamers at 274 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). protocols.docking.DockingProtocol: Score before repack: protocols.docking.DockingProtocol: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.338 -1751.322 -591.947 fa_rep 0.186 8417.226 1562.910 fa_sol 0.242 975.051 235.962 fa_elec 0.026 -338.684 -8.806 fa_pair 0.164 -33.981 -5.573 hbond_sr_bb 0.245 -47.347 -11.600 hbond_lr_bb 0.245 -100.043 -24.511 hbond_bb_sc 0.245 -24.902 -6.101 hbond_sc 0.245 -6.857 -1.680 dslf_ss_dst 0.500 -15.294 -7.647 dslf_cs_ang 2.000 1.100 2.200 dslf_ss_dih 5.000 0.462 2.308 dslf_ca_dih 5.000 0.254 1.269 fa_dun 0.036 1557.509 56.070 --------------------------------------------------- Total weighted score: 1202.856 core.pack.pack_rotamers: built 4094 rotamers at 291 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). protocols.docking.DockingProtocol: Score after repack: protocols.docking.DockingProtocol: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.338 -1690.551 -571.406 fa_rep 0.186 3035.584 563.647 fa_sol 0.242 913.492 221.065 fa_elec 0.026 -353.527 -9.192 fa_pair 0.164 -37.809 -6.201 hbond_sr_bb 0.245 -47.347 -11.600 hbond_lr_bb 0.245 -100.043 -24.511 hbond_bb_sc 0.245 -26.342 -6.454 hbond_sc 0.245 -8.149 -1.996 dslf_ss_dst 0.500 -15.294 -7.647 dslf_cs_ang 2.000 1.100 2.200 dslf_ss_dih 5.000 0.462 2.308 dslf_ca_dih 5.000 0.254 1.269 fa_dun 0.036 667.709 24.038 --------------------------------------------------- Total weighted score: 175.521 protocols.docking.DockMCMProtocol: in DockMCMProtocol.apply protocols.docking.DockMCMProtocol: Using the DockingTaskFactory. protocols.docking.DockMCMCycle: Setting up defaults for DockMCMCycle: protocols.docking.DockMCMCycle: //////////////////////////////////////////////////////////////////////////////// protocols.docking.DockMCMCycle: /// Dockable Jumps: 1 /// protocols.docking.DockMCMCycle: /// Translation: 0.1 /// protocols.docking.DockMCMCycle: /// Rotation: 5 /// protocols.docking.DockMCMCycle: /// Scorefunction: /// protocols.docking.DockMCMCycle: ScoreFunction::show(): weights: (fa_atr 0.338) (fa_rep 0.18568) (fa_sol 0.242) (fa_elec 0.026) (fa_pair 0.164) (hbond_sr_bb 0.245) (hbond_lr_bb 0.245) (hbond_bb_sc 0.245) (hbond_sc 0.245) (dslf_ss_dst 0.5) (dslf_cs_ang 2) (dslf_ss_dih 5) (dslf_ca_dih 5) (fa_dun 0.036) energy_method_options: EnergyMethodOptions::show: aa_composition_setup_files: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: mhc_epitope_setup_files: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: netcharge_setup_files: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: aspartimide_penalty_value: 25 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: etable_type: FA_STANDARD_DEFAULT analytic_etable_evaluation: 1 EnergyMethodOptions::show: method_weights: free_res EnergyMethodOptions::show: unfolded_energies_type: UNFOLDED_SCORE12 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: split_unfolded_label_type: SPLIT_UNFOLDED_MM protocols.docking.DockMCMCycle: EnergyMethodOptions::show: split_unfolded_value_type: SPLIT_UNFOLDED_BOLTZ protocols.docking.DockMCMCycle: EnergyMethodOptions::show: atom_vdw_atom_type_set_name: centroid protocols.docking.DockMCMCycle: EnergyMethodOptions::show: covalent_labeling_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: covalent_labeling_fa_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: hrf_dynamics_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: depc_ms_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_protein_protein_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_RNA_RNA_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_RNA_protein_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_monomer_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_max_dis: 5.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_min_dis: 1.6 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_die: 10 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_no_dis_dep_die: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_die: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_D: 80 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_D0: 6 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_S: 0.4 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: smooth_fa_elec: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_type: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_param1: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_param2: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_hbond: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grp_cpfxn: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_group_file: /scoring/score_functions/elec_group_def.dat protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_context_dependent: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: use_polarization: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: use_gen_kirkwood: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: protein_dielectric: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: water_dielectric: 78.3 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_DNA_DNA: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_intra_res_protein: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: count_pair_hybrid: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: count_pair_full: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: put_intra_into_total: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: geom_sol_interres_path_distance_cutoff: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: geom_sol_intrares_path_distance_cutoff: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: eval_intrares_elec_ST_only: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: envsmooth_zero_negatives: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: cst_max_seq_sep: 18446744073709551615 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: pb_bound_tag: bound protocols.docking.DockMCMCycle: EnergyMethodOptions::show: pb_unbound_tag: unbound protocols.docking.DockMCMCycle: EnergyMethodOptions::show: arg_cation_pi_his_can_be_pi: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: ordered_wat_penalty: 1.221 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: ordered_pt_wat_penalty: 2.709 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_ref_seq_length_: 9 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_term_length_: 3 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_pssm_feat_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_scorecut_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_scorecut_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_avg_rank_as_energy_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_aa_matrix_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_aa_matrix_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_list_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_list_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_list_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_list_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_containing_cones_cutoff_:6 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_cone_distance_cutoff_: 8 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_cone_dotproduct_cutoff_: 0.1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_voxel_grid_padding_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_voxel_size_: 0.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_disabled_except_during_packing_: TRUE protocols.docking.DockMCMCycle: EnergyMethodOptions::show: hbnet_bonus_ramping_function_: "quadratic" protocols.docking.DockMCMCycle: EnergyMethodOptions::show: hbnet_max_network_size_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_energy_threshold_: -0.25 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_atomic_depth_: 4.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_probe_radius_: 2.3 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_resolution_: 0.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_oversat_penalty_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_assume_const_backbone_:1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_natural_corrections1_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_cross_chain_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_ser_to_helix_bb_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_lys_ok_with_1_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: target_clash_pdb_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: dump_trajectory_prefix_: traj protocols.docking.DockMCMCycle: EnergyMethodOptions::show: dump_trajectory_gz_: FALSE protocols.docking.DockMCMCycle: EnergyMethodOptions::show: dump_trajectory_stride_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: bond_angle_central_atoms_to_score: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: bond_angle_residue_type_param_set: none protocols.docking.DockMCMCycle: HBondOptions::show: hb_max_energy: 0 protocols.docking.DockMCMCycle: HBondOptions::show: exclude_DNA_DNA: false protocols.docking.DockMCMCycle: HBondOptions::show: exclude_intra_res_protein_: true protocols.docking.DockMCMCycle: HBondOptions::show: exclude_intra_res_RNA_: false protocols.docking.DockMCMCycle: HBondOptions::show: put_intra_into_total_: false protocols.docking.DockMCMCycle: HBondOptions::show: exclude_self_hbonds: true protocols.docking.DockMCMCycle: HBondOptions::show: use_hb_env_dep: true protocols.docking.DockMCMCycle: HBondOptions::show: use_hb_env_dep_DNA: true protocols.docking.DockMCMCycle: HBondOptions::show: smooth_hb_env_dep: true protocols.docking.DockMCMCycle: HBondOptions::show: bb_donor_acceptor_check: true protocols.docking.DockMCMCycle: HBondOptions::show: decompose_bb_hb_into_pair_energies: false protocols.docking.DockMCMCycle: HBondOptions::show: params_database_tag_: ref2015_params protocols.docking.DockMCMCycle: HBondOptions::show: use_sp2_chi_penalty_: true protocols.docking.DockMCMCycle: HBondOptions::show: sp2_BAH180_rise_: 0.75 protocols.docking.DockMCMCycle: HBondOptions::show: sp2_outer_width_: 0.357 protocols.docking.DockMCMCycle: HBondOptions::show: measure_sp3acc_BAH_from_hvy_: true protocols.docking.DockMCMCycle: HBondOptions::show: fade_energy_: 1 protocols.docking.DockMCMCycle: HBondOptions::show: exclude_ether_oxygens_: 0 protocols.docking.DockMCMCycle: HBondOptions::show: Mbhbond: false protocols.docking.DockMCMCycle: HbondOptions::show: mphbond: false protocols.docking.DockMCMCycle: HBondOptions::show: hbond_energy_shift: 0 protocols.docking.DockMCMCycle: HBondOptions::show: water_hybrid_sf: false protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: syn_G_potential_bonus: 0 protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: torsion_potential: ps_04282011 protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: suiteness_bonus: Richardson protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: rna_base_pair_xy_filename: scoring/rna/rna_base_pair_xy.dat protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_suite_bonus: -1 protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_2HOprime_bonus: -0.5 protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_sugar_bonus: -1 protocols.docking.DockMCMCycle: FreeDOF_Options::show: pack_phosphate_penalty: 0.25 protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_side_chain_bonus: -0.5 protocols.docking.DockMCMCycle: protocols.docking.DockMCMCycle: protocols.docking.DockMCMCycle: /// Packing scorefunction: /// protocols.docking.DockMCMCycle: ScoreFunction::show(): weights: (fa_atr 0.338) (fa_rep 0.18568) (fa_sol 0.242) (fa_elec 0.026) (fa_pair 0.164) (hbond_sr_bb 0.245) (hbond_lr_bb 0.245) (hbond_bb_sc 0.245) (hbond_sc 0.245) (dslf_ss_dst 0.5) (dslf_cs_ang 2) (dslf_ss_dih 5) (dslf_ca_dih 5) (fa_dun 0.036) energy_method_options: EnergyMethodOptions::show: aa_composition_setup_files: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: mhc_epitope_setup_files: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: netcharge_setup_files: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: aspartimide_penalty_value: 25 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: etable_type: FA_STANDARD_DEFAULT analytic_etable_evaluation: 1 EnergyMethodOptions::show: method_weights: free_res EnergyMethodOptions::show: unfolded_energies_type: UNFOLDED_SCORE12 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: split_unfolded_label_type: SPLIT_UNFOLDED_MM protocols.docking.DockMCMCycle: EnergyMethodOptions::show: split_unfolded_value_type: SPLIT_UNFOLDED_BOLTZ protocols.docking.DockMCMCycle: EnergyMethodOptions::show: atom_vdw_atom_type_set_name: centroid protocols.docking.DockMCMCycle: EnergyMethodOptions::show: covalent_labeling_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: covalent_labeling_fa_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: hrf_dynamics_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: depc_ms_input: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_protein_protein_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_RNA_RNA_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_RNA_protein_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_monomer_fa_elec: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_max_dis: 5.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_min_dis: 1.6 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_die: 10 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_no_dis_dep_die: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_die: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_D: 80 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_D0: 6 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_sigmoidal_S: 0.4 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: smooth_fa_elec: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_type: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_param1: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_param2: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_fade_hbond: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grp_cpfxn: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: elec_group_file: /scoring/score_functions/elec_group_def.dat protocols.docking.DockMCMCycle: EnergyMethodOptions::show: grpelec_context_dependent: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: use_polarization: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: use_gen_kirkwood: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: protein_dielectric: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: water_dielectric: 78.3 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_DNA_DNA: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: exclude_intra_res_protein: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: count_pair_hybrid: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: count_pair_full: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: put_intra_into_total: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: geom_sol_interres_path_distance_cutoff: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: geom_sol_intrares_path_distance_cutoff: true protocols.docking.DockMCMCycle: EnergyMethodOptions::show: eval_intrares_elec_ST_only: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: envsmooth_zero_negatives: false protocols.docking.DockMCMCycle: EnergyMethodOptions::show: cst_max_seq_sep: 18446744073709551615 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: pb_bound_tag: bound protocols.docking.DockMCMCycle: EnergyMethodOptions::show: pb_unbound_tag: unbound protocols.docking.DockMCMCycle: EnergyMethodOptions::show: arg_cation_pi_his_can_be_pi: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: ordered_wat_penalty: 1.221 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: ordered_pt_wat_penalty: 2.709 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_ref_seq_length_: 9 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_term_length_: 3 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_pssm_feat_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_scorecut_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_scorecut_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_avg_rank_as_energy_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_aa_matrix_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_aa_matrix_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_list_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_list_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_list_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_list_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_defined_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: nmer_svm_rank_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_containing_cones_cutoff_:6 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_cone_distance_cutoff_: 8 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_cone_dotproduct_cutoff_: 0.1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_voxel_grid_padding_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_voxel_size_: 0.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: voids_penalty_energy_disabled_except_during_packing_: TRUE protocols.docking.DockMCMCycle: EnergyMethodOptions::show: hbnet_bonus_ramping_function_: "quadratic" protocols.docking.DockMCMCycle: EnergyMethodOptions::show: hbnet_max_network_size_: 0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_energy_threshold_: -0.25 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_atomic_depth_: 4.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_probe_radius_: 2.3 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_burial_resolution_: 0.5 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_oversat_penalty_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_assume_const_backbone_:1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_natural_corrections1_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_cross_chain_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_hbond_bonus_ser_to_helix_bb_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: approximate_buried_unsat_penalty_lys_ok_with_1_:0 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: target_clash_pdb_: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: dump_trajectory_prefix_: traj protocols.docking.DockMCMCycle: EnergyMethodOptions::show: dump_trajectory_gz_: FALSE protocols.docking.DockMCMCycle: EnergyMethodOptions::show: dump_trajectory_stride_: 1 protocols.docking.DockMCMCycle: EnergyMethodOptions::show: bond_angle_central_atoms_to_score: protocols.docking.DockMCMCycle: EnergyMethodOptions::show: bond_angle_residue_type_param_set: none protocols.docking.DockMCMCycle: HBondOptions::show: hb_max_energy: 0 protocols.docking.DockMCMCycle: HBondOptions::show: exclude_DNA_DNA: false protocols.docking.DockMCMCycle: HBondOptions::show: exclude_intra_res_protein_: true protocols.docking.DockMCMCycle: HBondOptions::show: exclude_intra_res_RNA_: false protocols.docking.DockMCMCycle: HBondOptions::show: put_intra_into_total_: false protocols.docking.DockMCMCycle: HBondOptions::show: exclude_self_hbonds: true protocols.docking.DockMCMCycle: HBondOptions::show: use_hb_env_dep: true protocols.docking.DockMCMCycle: HBondOptions::show: use_hb_env_dep_DNA: true protocols.docking.DockMCMCycle: HBondOptions::show: smooth_hb_env_dep: true protocols.docking.DockMCMCycle: HBondOptions::show: bb_donor_acceptor_check: true protocols.docking.DockMCMCycle: HBondOptions::show: decompose_bb_hb_into_pair_energies: false protocols.docking.DockMCMCycle: HBondOptions::show: params_database_tag_: ref2015_params protocols.docking.DockMCMCycle: HBondOptions::show: use_sp2_chi_penalty_: true protocols.docking.DockMCMCycle: HBondOptions::show: sp2_BAH180_rise_: 0.75 protocols.docking.DockMCMCycle: HBondOptions::show: sp2_outer_width_: 0.357 protocols.docking.DockMCMCycle: HBondOptions::show: measure_sp3acc_BAH_from_hvy_: true protocols.docking.DockMCMCycle: HBondOptions::show: fade_energy_: 1 protocols.docking.DockMCMCycle: HBondOptions::show: exclude_ether_oxygens_: 0 protocols.docking.DockMCMCycle: HBondOptions::show: Mbhbond: false protocols.docking.DockMCMCycle: HbondOptions::show: mphbond: false protocols.docking.DockMCMCycle: HBondOptions::show: hbond_energy_shift: 0 protocols.docking.DockMCMCycle: HBondOptions::show: water_hybrid_sf: false protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: syn_G_potential_bonus: 0 protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: torsion_potential: ps_04282011 protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: suiteness_bonus: Richardson protocols.docking.DockMCMCycle: RNA_EnergyMethodOptions::show: rna_base_pair_xy_filename: scoring/rna/rna_base_pair_xy.dat protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_suite_bonus: -1 protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_2HOprime_bonus: -0.5 protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_sugar_bonus: -1 protocols.docking.DockMCMCycle: FreeDOF_Options::show: pack_phosphate_penalty: 0.25 protocols.docking.DockMCMCycle: FreeDOF_Options::show: free_side_chain_bonus: -0.5 protocols.docking.DockMCMCycle: protocols.docking.DockMCMCycle: protocols.docking.DockMCMCycle: //////////////////////////////////////////////////////////////////////////////// core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 1214 rotamers at 38 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 423 rotamers at 19 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 651 rotamers at 19 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 519 rotamers at 20 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 660 rotamers at 23 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.pack_rotamers: built 425 rotamers at 17 positions. core.pack.pack_rotamers: Requesting all available threads for interaction graph computation. core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.rotamer_set.RotamerSets: Completed interaction graph pre-calculation in 1 available threads (1 had been requested). core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() core.pack.task: Packer task: initialize from command line() protocols.docking.DockingProtocol.metrics: unbound pose: protocols.docking.DockingProtocol.metrics: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 1.000 -1621.699 -1621.699 fa_rep 0.550 630.893 346.991 fa_sol 1.000 854.222 854.222 fa_intra_rep 0.005 770.804 3.854 fa_intra_sol_xover4 1.000 50.341 50.341 lk_ball_wtd 1.000 -38.089 -38.089 fa_elec 1.000 -346.782 -346.782 pro_close 1.250 102.522 128.153 hbond_sr_bb 1.000 -47.347 -47.347 hbond_lr_bb 1.000 -100.043 -100.043 hbond_bb_sc 1.000 -36.372 -36.372 hbond_sc 1.000 -10.826 -10.826 dslf_fa13 1.250 -4.134 -5.168 omega 0.400 32.147 12.859 fa_dun 0.700 662.539 463.777 p_aa_pp 0.600 -69.949 -41.970 yhh_planarity 0.625 0.000 0.000 ref 1.000 170.937 170.937 rama_prepro 0.450 69.289 31.180 --------------------------------------------------- Total weighted score: -185.980 protocols.docking.DockingProtocol.metrics: bound pose: protocols.docking.DockingProtocol.metrics: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 1.000 -1639.342 -1639.342 fa_rep 0.550 634.214 348.817 fa_sol 1.000 868.821 868.821 fa_intra_rep 0.005 770.804 3.854 fa_intra_sol_xover4 1.000 50.341 50.341 lk_ball_wtd 1.000 -38.411 -38.411 fa_elec 1.000 -346.775 -346.775 pro_close 1.250 102.522 128.153 hbond_sr_bb 1.000 -47.347 -47.347 hbond_lr_bb 1.000 -100.043 -100.043 hbond_bb_sc 1.000 -36.372 -36.372 hbond_sc 1.000 -10.826 -10.826 dslf_fa13 1.250 -4.134 -5.168 omega 0.400 32.147 12.859 fa_dun 0.700 662.539 463.777 p_aa_pp 0.600 -69.949 -41.970 yhh_planarity 0.625 0.000 0.000 ref 1.000 170.937 170.937 rama_prepro 0.450 69.289 31.180 --------------------------------------------------- Total weighted score: -187.514 protocols.docking.DockingProtocol.metrics: unbound energy: -185.98 protocols.docking.DockingProtocol.metrics: bound energy: -187.514 protocols.docking.DockingProtocol.metrics: interaction energy: -1.53394 protocols.docking.DockingProtocol.metrics: rb_jump: 1 protocols.docking.DockingProtocol.metrics: unbound pose: protocols.docking.DockingProtocol.metrics: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ----------------------------------┌──────────────────────────────────────────────────────────────────────────────┐ │ PyRosetta-4 │ │ Created in JHU by Sergey Lyskov and PyRosetta Team │ │ (C) Copyright Rosetta Commons Member Institutions │ │ │ │ NOTE: USE OF PyRosetta FOR COMMERCIAL PURPOSES REQUIRE PURCHASE OF A LICENSE │ │ See LICENSE.PyRosetta.md or email license@uw.edu for details │ └──────────────────────────────────────────────────────────────────────────────┘ PyRosetta-4 2025 [Rosetta devel 2025.12.post.dev+366.HEAD.eb335bbef6d6c316ce39cc03c8dca6ea8f2c8ac3 2025-04-03T17:18:52] retrieved from: git@github.com:RosettaCommons/rosetta.git Working on decoy: dock_output_0.pdb -------------------------- fa_atr 0.338 -1621.699 -548.134 fa_rep 0.186 630.893 117.144 fa_sol 0.242 854.222 206.722 fa_elec 0.026 -346.782 -9.016 fa_pair 0.164 -31.596 -5.182 hbond_sr_bb 0.245 -47.347 -11.600 hbond_lr_bb 0.245 -100.043 -24.511 hbond_bb_sc 0.245 -25.303 -6.199 hbond_sc 0.245 -8.648 -2.119 dslf_ss_dst 0.500 -15.294 -7.647 dslf_cs_ang 2.000 1.100 2.200 dslf_ss_dih 5.000 0.462 2.308 dslf_ca_dih 5.000 0.254 1.269 fa_dun 0.036 662.539 23.851 --------------------------------------------------- Total weighted score: -260.913 protocols.docking.DockingProtocol.metrics: bound pose: protocols.docking.DockingProtocol.metrics: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.338 -1639.342 -554.098 fa_rep 0.186 634.214 117.761 fa_sol 0.242 868.821 210.255 fa_elec 0.026 -346.775 -9.016 fa_pair 0.164 -34.754 -5.700 hbond_sr_bb 0.245 -47.347 -11.600 hbond_lr_bb 0.245 -100.043 -24.511 hbond_bb_sc 0.245 -25.508 -6.249 hbond_sc 0.245 -8.699 -2.131 dslf_ss_dst 0.500 -15.294 -7.647 dslf_cs_ang 2.000 1.100 2.200 dslf_ss_dih 5.000 0.462 2.308 dslf_ca_dih 5.000 0.254 1.269 fa_dun 0.036 662.539 23.851 --------------------------------------------------- Total weighted score: -263.307 protocols.docking.DockingProtocol.metrics: unbound energy: -260.913 protocols.docking.DockingProtocol.metrics: bound energy: -263.308 protocols.docking.DockingProtocol.metrics: interaction energy: -2.39426 protocols.docking.DockingProtocol.metrics: rb_jump: 1 core.util.switchresiduetypeset: [ WARNING ] When switching to a fa_standard ResidueTypeSet: Pose already contains fa_standard ResidueTypes. demo/D100_Docking.py:95: UserWarning: Import of 'rosetta' as a top-level module is deprecated and may be removed in 2018, import via 'pyrosetta.rosetta'. from rosetta.protocols.rigid import ( Finished D100_Docking in 0:00:47.644591

D100_Docking sub-test description