Test: mac.clang.python39.integration 「view this page in B3 βῆτα server」
Branch: rosetta:commits 「revision: №20649」
Test files: 「file-system-view」 「file-list-view」
Daemon: hojo-1     Started at: 2025-02-07 20:18:26     Run time: 5:10:57      State: failed

Failed sub-tests (click for more details):
code_template_tests_src crosslinkermover_lanthionine crosslinkermover_methyllanthionine database_md5 simple_cycpep_predict_lanthionine

Compiling: find bin -type l ! -name ".*" -exec rm {} \; ; /Volumes/scratch/b3.w/prefix/mac/hikaru-2/mac/python-3.9.clang/707eb77cedeac3e91130adc5f9ccf882/bin/python3.9 ./scons.py bin mode=release cxx=clang extras= -j32 Running: unset __PYVENV_LAUNCHER__ && . /Volumes/scratch/b3.w/prefix/mac/hikaru-2/mac/python_virtual_environments/python-3.9/70fb5a411fc5470c895f6d4975b66fbe/bin/activate && cd /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration && python ./integration.py --mode=release --compiler=clang --extras= --timeout=480 -j32 --skip-comparison --additional_flags "-in:path:database_cache_dir /Volumes/scratch/b3.w/rosetta/commits/rosetta/.database-binaries/macclangrelease" Running integration script... Command line: unset __PYVENV_LAUNCHER__ && . /Volumes/scratch/b3.w/prefix/mac/hikaru-2/mac/python_virtual_environments/python-3.9/70fb5a411fc5470c895f6d4975b66fbe/bin/activate && cd /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration && python ./integration.py --mode=release --compiler=clang --extras= --timeout=480 -j32 --skip-comparison --additional_flags "-in:path:database_cache_dir /Volumes/scratch/b3.w/rosetta/commits/rosetta/.database-binaries/macclangrelease" Using Rosetta source dir at: /Volumes/scratch/b3.w/rosetta/commits/rosetta/source Using Rosetta database dir at:/Volumes/scratch/b3.w/rosetta/commits/rosetta/database Current Versions Tested: MAIN: 6d14130edf0f8767127d6819757186c5de151f8e TOOLS: b0af2521cbed1f2bde597ef1c5406efa376a6f85 DEMOS: 48c9239db73b9a8c828954d9215c983b9f144c92 Python: `/Users/benchmark/scratch/w/prefix/mac/hikaru-2/mac/python_virtual_environments/python-3.9/70fb5a411fc5470c895f6d4975b66fbe/bin/python` Outdir: new Running Test voids_penalty_energy_design_symmetry ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/voids_penalty_energy_design_symmetry/command.sh No correct command.sh file found for trRosetta_test_predict_ubiquitin_init_by_bins. Skipping. Running Test voids_penalty_energy_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/voids_penalty_energy_design/command.sh Running Test trRosetta_test_predict_ubiquitin_cst_file_write_only ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/trRosetta_test_predict_ubiquitin_cst_file_write_only/command.sh Running Test trRosetta_test_predict_ubiquitin_cst_file_write ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/trRosetta_test_predict_ubiquitin_cst_file_write/command.sh No correct command.sh file found for trRosetta_test_predict. Skipping. Running Test trRosetta_test_predict_ubiquitin ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/trRosetta_test_predict_ubiquitin/command.sh Running Test trRosettaProtocolMover_rosettascripts_diskwrite_only ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts_diskwrite_only/command.sh Running Test trRosettaProtocolMover_rosettascripts_diskwrite ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts_diskwrite/command.sh No correct command.sh file found for trRosettaProtocolMover. Skipping. Running Test trRosettaProtocolMover_rosettascripts ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts/command.sh No correct command.sh file found for trRosettaConstraintGenerator. Skipping. No correct command.sh file found for trRosetta. Skipping. Running Test trRosettaConstraintGenerator_rosettascripts ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/trRosettaConstraintGenerator_rosettascripts/command.sh Running Test tna_base_pairs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/tna_base_pairs/command.sh No correct command.sh file found for test_rosetta_thread_manager_basic_API. Skipping. No correct command.sh file found for test_rosetta_thread_manager_advanced_API. Skipping. Running Test thread_local_tracers_check ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/thread_local_tracers_check/command.sh Running Test test_energy_method_options ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/test_energy_method_options/command.sh No correct command.sh file found for tensorflow_simple_model_load_and_evaluate. Skipping. No correct command.sh file found for tensorflow_manager. Skipping. No correct command.sh file found for tensorflow_connection_test. Skipping. Running Test test_degreaser ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/test_degreaser/command.sh Running Test tcrmodel ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/tcrmodel/command.sh Running Test target_clash ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/target_clash/command.sh Running Test swm_rna_checkpoint_partition ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_checkpoint_partition/command.sh Running Test swm_rna_base_pair_constraints ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_base_pair_constraints/command.sh Running Test swm_general_polymer_sampler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_general_polymer_sampler/command.sh Running Test swm_dna_loop ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_dna_loop/command.sh Running Test swm_dna_bridge ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_dna_bridge/command.sh No correct command.sh file found for smart_annealer. Skipping. Running Test swm_add_rosettascripts ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_add_rosettascripts/command.sh Running Test small_molecule_lattice_dock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/small_molecule_lattice_dock/command.sh Running Test simple_metrics_per_residue ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metrics_per_residue/command.sh Running Test simple_metrics_in_protocols ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metrics_in_protocols/command.sh Running Test simple_metrics_b_factor ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metrics_b_factor/command.sh Running Test simple_metrics ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metrics/command.sh Running Test simple_metric_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metric_filter/command.sh Running Test simple_metric_features ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metric_features/command.sh Running Test simple_metric_cache ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metric_cache/command.sh Running Test simple_grafting_movers ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_grafting_movers/command.sh Running Test simple_glycosylation_alternate_AAs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_glycosylation_alternate_AAs/command.sh Running Test simple_cycpep_predict_trigonal_pyramidal_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_trigonal_pyramidal_metal/command.sh Finished trRosettaConstraintGenerator_rosettascripts in 1 seconds [~ 44 test (5.412054120541206%) started, 769 in queue, 32 running] Running Test simple_cycpep_predict_trigonal_planar_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_trigonal_planar_metal/command.sh Finished test_energy_method_options in 2 seconds [~ 45 test (5.535055350553505%) started, 768 in queue, 32 running] Running Test simple_cycpep_predict_tma ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_tma/command.sh Finished trRosettaProtocolMover_rosettascripts_diskwrite_only in 5 seconds [~ 46 test (5.658056580565805%) started, 767 in queue, 32 running] Finished trRosettaProtocolMover_rosettascripts_diskwrite in 5 seconds [~ 46 test (5.658056580565805%) started, 767 in queue, 31 running] Finished trRosettaProtocolMover_rosettascripts in 5 seconds [~ 46 test (5.658056580565805%) started, 767 in queue, 30 running] Running Test simple_cycpep_predict_thioether_lariat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_thioether_lariat/command.sh Running Test simple_cycpep_predict_thioether_cis_sampling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_thioether_cis_sampling/command.sh Running Test simple_cycpep_predict_tetrahedral_metal_asp ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_tetrahedral_metal_asp/command.sh Finished trRosetta_test_predict_ubiquitin_cst_file_write_only in 12 seconds [~ 49 test (6.027060270602706%) started, 764 in queue, 32 running] Finished trRosetta_test_predict_ubiquitin_cst_file_write in 12 seconds [~ 49 test (6.027060270602706%) started, 764 in queue, 31 running] Finished trRosetta_test_predict_ubiquitin in 12 seconds [~ 49 test (6.027060270602706%) started, 764 in queue, 30 running] Running Test simple_cycpep_predict_tetrahedral_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_tetrahedral_metal/command.sh Running Test simple_cycpep_predict_terminal_disulfide_tails_2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide_tails_2/command.sh Running Test simple_cycpep_predict_terminal_disulfide_tails ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide_tails/command.sh Finished target_clash in 12 seconds [~ 52 test (6.396063960639607%) started, 761 in queue, 32 running] Running Test simple_cycpep_predict_terminal_disulfide_internal_permutations ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide_internal_permutations/command.sh Finished tna_base_pairs in 13 seconds [~ 53 test (6.519065190651906%) started, 760 in queue, 32 running] Running Test simple_cycpep_predict_terminal_disulfide ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide/command.sh Finished swm_add_rosettascripts in 14 seconds [~ 54 test (6.642066420664206%) started, 759 in queue, 32 running] Running Test simple_cycpep_predict_square_pyramidal_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_square_pyramidal_metal/command.sh Finished swm_rna_checkpoint_partition in 17 seconds [~ 55 test (6.765067650676507%) started, 758 in queue, 32 running] Running Test simple_cycpep_predict_square_planar_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_square_planar_metal/command.sh Finished swm_general_polymer_sampler in 21 seconds [~ 56 test (6.888068880688807%) started, 757 in queue, 32 running] Running Test simple_cycpep_predict_sidechain_isopeptide_reverse ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_sidechain_isopeptide_reverse/command.sh sed: 1: "threadlocal_tracers.txt": undefined label 'hreadlocal_tracers.txt' Finished thread_local_tracers_check in 21 seconds [~ 57 test (7.011070110701107%) started, 756 in queue, 32 running] Running Test simple_cycpep_predict_sidechain_isopeptide ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_sidechain_isopeptide/command.sh Finished simple_glycosylation_alternate_AAs in 29 seconds [~ 58 test (7.134071340713407%) started, 755 in queue, 32 running] Running Test simple_cycpep_predict_peptoid ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_peptoid/command.sh Finished small_molecule_lattice_dock in 30 seconds [~ 59 test (7.2570725707257075%) started, 754 in queue, 32 running] Running Test simple_cycpep_predict_octahedral_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_octahedral_metal/command.sh Finished simple_cycpep_predict_thioether_lariat in 27 seconds [~ 60 test (7.380073800738008%) started, 753 in queue, 32 running] Finished simple_cycpep_predict_terminal_disulfide in 19 seconds [~ 60 test (7.380073800738008%) started, 753 in queue, 31 running] Running Test simple_cycpep_predict_nterm_isopeptide_lariat_tailless ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_nterm_isopeptide_lariat_tailless/command.sh Running Test simple_cycpep_predict_nterm_isopeptide_lariat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_nterm_isopeptide_lariat/command.sh Finished tcrmodel in 33 seconds [~ 62 test (7.626076260762607%) started, 751 in queue, 32 running] Finished simple_metrics_in_protocols in 33 seconds [~ 62 test (7.626076260762607%) started, 751 in queue, 31 running] Finished simple_cycpep_predict_terminal_disulfide_tails in 21 seconds [~ 62 test (7.626076260762607%) started, 751 in queue, 30 running] Running Test simple_cycpep_predict_lanthionine ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_lanthionine/command.sh Running Test simple_cycpep_predict_cterm_isopeptide_lariat_tailless ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_cterm_isopeptide_lariat_tailless/command.sh Running Test simple_cycpep_predict_cterm_isopeptide_lariat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_cterm_isopeptide_lariat/command.sh Finished simple_metric_cache in 34 seconds [~ 65 test (7.995079950799508%) started, 748 in queue, 32 running] Running Test simple_cycpep_predict_bondangle_bondlength ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_bondangle_bondlength/command.sh /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_metric_features/command.sh: line 12: dump.sql: No such file or directory Finished simple_metric_features in 34 seconds [~ 66 test (8.118081180811808%) started, 747 in queue, 32 running] Running Test simple_cycpep_predict_beta_thioether_lariat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_beta_thioether_lariat/command.sh Finished simple_cycpep_predict_sidechain_isopeptide_reverse in 15 seconds [~ 67 test (8.241082410824108%) started, 746 in queue, 32 running] Running Test simple_cycpep_predict_1_4_bbmb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_1_4_bbmb/command.sh Finished simple_metric_filter in 36 seconds [~ 68 test (8.364083640836409%) started, 745 in queue, 32 running] Running Test sim_cryo ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sim_cryo/command.sh Finished simple_cycpep_predict_terminal_disulfide_internal_permutations in 25 seconds [~ 69 test (8.487084870848708%) started, 744 in queue, 32 running] Running Test selected_residue_count_metric ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/selected_residue_count_metric/command.sh Finished simple_cycpep_predict_tetrahedral_metal_asp in 35 seconds [~ 70 test (8.61008610086101%) started, 743 in queue, 32 running] Finished simple_cycpep_predict_sidechain_isopeptide in 18 seconds [~ 70 test (8.61008610086101%) started, 743 in queue, 31 running] Running Test sasa_metric_options ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sasa_metric_options/command.sh Running Test sample_seq_from_probs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sample_seq_from_probs/command.sh Finished simple_metrics_b_factor in 41 seconds [~ 72 test (8.85608856088561%) started, 741 in queue, 32 running] Running Test rosetta_scripts_jd3 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rosetta_scripts_jd3/command.sh Finished simple_grafting_movers in 41 seconds [~ 73 test (8.979089790897909%) started, 740 in queue, 32 running] Running Test rnp_ddg_relax_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_relax_setup/command.sh PYTHON IS /Users/benchmark/scratch/w/prefix/mac/hikaru-2/mac/python_virtual_environments/python-3.9/70fb5a411fc5470c895f6d4975b66fbe/bin/python Finished rnp_ddg_relax_setup in 0 seconds [~ 74 test (9.102091020910208%) started, 739 in queue, 32 running] Running Test rnp_ddg_relax_finalize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_relax_finalize/command.sh PYTHON IS /Users/benchmark/scratch/w/prefix/mac/hikaru-2/mac/python_virtual_environments/python-3.9/70fb5a411fc5470c895f6d4975b66fbe/bin/python Finished rnp_ddg_relax_finalize in 0 seconds [~ 75 test (9.22509225092251%) started, 738 in queue, 32 running] Running Test rnp_ddg_relax_command_2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_relax_command_2/command.sh Finished simple_cycpep_predict_lanthionine in 9 seconds [~ 76 test (9.348093480934809%) started, 737 in queue, 32 running] Running Test rnp_ddg_relax_command_1 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_relax_command_1/command.sh Finished simple_cycpep_predict_thioether_cis_sampling in 38 seconds [~ 77 test (9.47109471094711%) started, 736 in queue, 32 running] Running Test rnp_ddg_finalize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_finalize/command.sh PYTHON IS /Users/benchmark/scratch/w/prefix/mac/hikaru-2/mac/python_virtual_environments/python-3.9/70fb5a411fc5470c895f6d4975b66fbe/bin/python Finished simple_cycpep_predict_cterm_isopeptide_lariat in 10 seconds [~ 78 test (9.59409594095941%) started, 735 in queue, 32 running] Finished rnp_ddg_finalize in 0 seconds [~ 78 test (9.59409594095941%) started, 735 in queue, 31 running] Running Test rnp_ddg_calc_wt ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_calc_wt/command.sh Running Test rnp_ddg_calc_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_calc_setup/command.sh PYTHON is /Users/benchmark/scratch/w/prefix/mac/hikaru-2/mac/python_virtual_environments/python-3.9/70fb5a411fc5470c895f6d4975b66fbe/bin/python Finished rnp_ddg_calc_setup in 0 seconds [~ 80 test (9.84009840098401%) started, 733 in queue, 32 running] Running Test rnp_ddg_calc_mut ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rnp_ddg_calc_mut/command.sh Finished simple_cycpep_predict_cterm_isopeptide_lariat_tailless in 11 seconds [~ 81 test (9.96309963099631%) started, 732 in queue, 32 running] Running Test rna_predict_chem_map ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_predict_chem_map/command.sh Finished simple_cycpep_predict_square_planar_metal in 28 seconds [~ 82 test (10.08610086100861%) started, 731 in queue, 32 running] Finished simple_cycpep_predict_nterm_isopeptide_lariat in 12 seconds [~ 82 test (10.08610086100861%) started, 731 in queue, 31 running] Running Test rna_denovo_symm_hack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_symm_hack/command.sh Running Test rna_denovo_new_libs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_new_libs/command.sh Finished simple_cycpep_predict_nterm_isopeptide_lariat_tailless in 13 seconds [~ 84 test (10.33210332103321%) started, 729 in queue, 32 running] Running Test rna_denovo_new_FT_rna_two_chains ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_new_FT_rna_two_chains/command.sh Finished simple_cycpep_predict_peptoid in 19 seconds [~ 85 test (10.45510455104551%) started, 728 in queue, 32 running] Running Test rna_denovo_new_FT_RNP_2prot_dens ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_new_FT_RNP_2prot_dens/command.sh Finished rna_denovo_new_FT_rna_two_chains in 6 seconds [~ 86 test (10.578105781057811%) started, 727 in queue, 32 running] Running Test rna_denovo_new_FT_5P_j12_leadzyme ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_new_FT_5P_j12_leadzyme/command.sh Finished test_degreaser in 53 seconds [~ 87 test (10.70110701107011%) started, 726 in queue, 32 running] Running Test rna_denovo_new_FT_2in_dens ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_new_FT_2in_dens/command.sh Finished sim_cryo in 17 seconds [~ 88 test (10.824108241082412%) started, 725 in queue, 32 running] Running Test rna_denovo_lariat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_lariat/command.sh Finished selected_residue_count_metric in 15 seconds [~ 89 test (10.947109471094711%) started, 724 in queue, 32 running] Running Test rna_denovo_fragment_homology_exclusion ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_fragment_homology_exclusion/command.sh Finished rna_predict_chem_map in 10 seconds [~ 90 test (11.07011070110701%) started, 723 in queue, 32 running] Running Test rna_denovo_dna_bridge ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_dna_bridge/command.sh Finished sample_seq_from_probs in 16 seconds [~ 91 test (11.193111931119311%) started, 722 in queue, 32 running] Running Test restype_converter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/restype_converter/command.sh Finished simple_cycpep_predict_terminal_disulfide_tails_2 in 45 seconds [~ 92 test (11.31611316113161%) started, 721 in queue, 32 running] No correct command.sh file found for replica_docking. Skipping. Running Test res_lipo_ref2015_memb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/res_lipo_ref2015_memb/command.sh Finished simple_cycpep_predict_tma in 58 seconds [~ 94 test (11.562115621156211%) started, 719 in queue, 32 running] Finished rnp_ddg_relax_command_1 in 17 seconds [~ 94 test (11.562115621156211%) started, 719 in queue, 31 running] Running Test repeat_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/repeat_relax/command.sh Running Test repeat_propagate_v3 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/repeat_propagate_v3/command.sh Finished sasa_metric_options in 21 seconds [~ 96 test (11.808118081180812%) started, 717 in queue, 32 running] Running Test repeat_propagate_v2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/repeat_propagate_v2/command.sh Finished simple_cycpep_predict_trigonal_planar_metal in 62 seconds [~ 97 test (11.931119311193111%) started, 716 in queue, 32 running] No correct command.sh file found for recon_design_mpi. Skipping. Running Test repeat_propagate ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/repeat_propagate/command.sh Finished rna_denovo_new_FT_5P_j12_leadzyme in 11 seconds [~ 99 test (12.177121771217712%) started, 714 in queue, 32 running] Running Test recon_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/recon_design/command.sh Finished simple_cycpep_predict_1_4_bbmb in 27 seconds [~ 100 test (12.300123001230013%) started, 713 in queue, 32 running] Running Test read_polymeric_components ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/read_polymeric_components/command.sh Finished restype_converter in 8 seconds [~ 101 test (12.423124231242312%) started, 712 in queue, 32 running] Running Test rdkit_metrics ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rdkit_metrics/command.sh Finished simple_cycpep_predict_beta_thioether_lariat in 32 seconds [~ 102 test (12.546125461254613%) started, 711 in queue, 32 running] Running Test pymol_cif ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pymol_cif/command.sh Finished simple_cycpep_predict_octahedral_metal in 40 seconds [~ 103 test (12.669126691266912%) started, 710 in queue, 32 running] Finished read_polymeric_components in 6 seconds [~ 103 test (12.669126691266912%) started, 710 in queue, 31 running] No correct command.sh file found for proteinMPNN_model_perplexity. Skipping. Running Test protocol_metric ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/protocol_metric/command.sh Running Test pose_sewing ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pose_sewing/command.sh Finished simple_cycpep_predict_bondangle_bondlength in 38 seconds [~ 106 test (13.038130381303812%) started, 707 in queue, 32 running] Running Test polyaramid_test_trivial ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/polyaramid_test_trivial/command.sh Finished res_lipo_ref2015_memb in 15 seconds [~ 107 test (13.161131611316113%) started, 706 in queue, 32 running] Running Test pna_base_pairs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pna_base_pairs/command.sh Finished simple_cycpep_predict_tetrahedral_metal in 61 seconds [~ 108 test (13.284132841328413%) started, 705 in queue, 32 running] Running Test phosphorylation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/phosphorylation/command.sh Finished pymol_cif in 7 seconds [~ 109 test (13.407134071340714%) started, 704 in queue, 32 running] Running Test perturb_helical_bundle_setting ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/perturb_helical_bundle_setting/command.sh Finished repeat_propagate_v3 in 16 seconds [~ 110 test (13.530135301353013%) started, 703 in queue, 32 running] Running Test per_residue_solvent_exposure ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/per_residue_solvent_exposure/command.sh Finished repeat_propagate_v2 in 15 seconds [~ 111 test (13.653136531365314%) started, 702 in queue, 32 running] Running Test output_schema ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/output_schema/command.sh Finished per_residue_solvent_exposure in 2 seconds [~ 112 test (13.776137761377614%) started, 701 in queue, 32 running] Running Test oligourea_predict ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/oligourea_predict/command.sh Finished repeat_propagate in 17 seconds [~ 113 test (13.899138991389913%) started, 700 in queue, 32 running] Running Test oligourea_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/oligourea_design/command.sh Finished rna_denovo_new_libs in 35 seconds [~ 114 test (14.022140221402214%) started, 699 in queue, 32 running] Running Test netcharge_design_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/netcharge_design_symm/command.sh Finished rdkit_metrics in 16 seconds [~ 115 test (14.145141451414514%) started, 698 in queue, 32 running] Running Test netcharge_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/netcharge_design/command.sh Finished swm_dna_loop in 82 seconds [~ 116 test (14.268142681426815%) started, 697 in queue, 32 running] Running Test ncbb_packer_palette ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ncbb_packer_palette/command.sh Finished phosphorylation in 9 seconds [~ 117 test (14.391143911439114%) started, 696 in queue, 32 running] No correct command.sh file found for multithreaded_packrotamersmover. Skipping. No correct command.sh file found for multithreaded_interaction_graph_accuracy_symm. Skipping. No correct command.sh file found for multithreaded_interaction_graph_accuracy. Skipping. No correct command.sh file found for multithreaded_fixbb. Skipping. No correct command.sh file found for multithreaded_fastdesign. Skipping. Running Test mutate ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mutate/command.sh Finished recon_design in 20 seconds [~ 123 test (15.129151291512915%) started, 690 in queue, 32 running] Running Test multistage_rosetta_scripts_clustering ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/multistage_rosetta_scripts_clustering/command.sh Finished output_schema in 7 seconds [~ 124 test (15.252152521525215%) started, 689 in queue, 32 running] Running Test multistage_rosetta_scripts ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/multistage_rosetta_scripts/command.sh Finished rna_denovo_new_FT_2in_dens in 33 seconds [~ 125 test (15.375153751537516%) started, 688 in queue, 32 running] Running Test mpil_load_implicit_lipids ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mpil_load_implicit_lipids/command.sh Finished simple_metrics_per_residue in 86 seconds [~ 126 test (15.498154981549815%) started, 687 in queue, 32 running] Finished simple_metrics in 86 seconds [~ 126 test (15.498154981549815%) started, 687 in queue, 31 running] Running Test mpil_find_pore_bbarrel ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mpil_find_pore_bbarrel/command.sh No correct command.sh file found for mpi_simple_cycpep_predict_computing_pnear_to_all. Skipping. No correct command.sh file found for mpi_simple_cycpep_predict_4level. Skipping. No correct command.sh file found for mpi_simple_cycpep_predict. Skipping. Running Test mpil_find_pore_ahelical ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mpil_find_pore_ahelical/command.sh Finished rna_denovo_new_FT_RNP_2prot_dens in 39 seconds [~ 131 test (16.113161131611317%) started, 682 in queue, 32 running] Running Test mp_span_ang_ref2015_memb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_span_ang_ref2015_memb/command.sh Finished protocol_metric in 17 seconds [~ 132 test (16.236162361623617%) started, 681 in queue, 32 running] Running Test mp_quick_relax_ref2015_memb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_quick_relax_ref2015_memb/command.sh Finished pna_base_pairs in 16 seconds [~ 133 test (16.359163591635916%) started, 680 in queue, 32 running] Running Test mp_ligand_interface ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_ligand_interface/command.sh Finished rna_denovo_symm_hack in 44 seconds [~ 134 test (16.482164821648215%) started, 679 in queue, 32 running] Finished mpil_load_implicit_lipids in 4 seconds [~ 134 test (16.482164821648215%) started, 679 in queue, 31 running] Running Test mp_domain_assembly_FtsQ ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_domain_assembly_FtsQ/command.sh Running Test mp_domain_assembly ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_domain_assembly/command.sh Finished mutate in 6 seconds [~ 136 test (16.728167281672818%) started, 677 in queue, 32 running] Running Test mp_dock_ensemble ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_dock_ensemble/command.sh Finished mpil_find_pore_ahelical in 4 seconds [~ 137 test (16.851168511685117%) started, 676 in queue, 32 running] Running Test molfile_to_params_polymer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/molfile_to_params_polymer/command.sh Finished mpil_find_pore_bbarrel in 5 seconds [~ 138 test (16.974169741697416%) started, 675 in queue, 32 running] Running Test mmtfIO_score_test ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mmtfIO_score_test/command.sh Finished perturb_helical_bundle_setting in 19 seconds [~ 139 test (17.097170971709716%) started, 674 in queue, 32 running] Running Test mixed_monte_carlo ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mixed_monte_carlo/command.sh Finished voids_penalty_energy_design_symmetry in 96 seconds [~ 140 test (17.22017220172202%) started, 673 in queue, 32 running] Running Test mhc_epitope_nmer_preload ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mhc_epitope_nmer_preload/command.sh Finished rosetta_scripts_jd3 in 56 seconds [~ 141 test (17.343173431734318%) started, 672 in queue, 32 running] Running Test mhc_epitope ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mhc_epitope/command.sh Finished swm_rna_base_pair_constraints in 99 seconds [~ 142 test (17.466174661746617%) started, 671 in queue, 32 running] Running Test make_mainchain_potential_symm_preproline ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/make_mainchain_potential_symm_preproline/command.sh Finished oligourea_design in 19 seconds [~ 143 test (17.589175891758916%) started, 670 in queue, 32 running] Running Test make_mainchain_potential_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/make_mainchain_potential_symm/command.sh Finished pose_sewing in 31 seconds [~ 144 test (17.71217712177122%) started, 669 in queue, 32 running] Running Test make_mainchain_potential ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/make_mainchain_potential/command.sh Finished oligourea_predict in 23 seconds [~ 145 test (17.83517835178352%) started, 668 in queue, 32 running] Finished ncbb_packer_palette in 21 seconds [~ 145 test (17.83517835178352%) started, 668 in queue, 31 running] Running Test loop_grower_N_term_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/loop_grower_N_term_symm/command.sh Running Test ligand_motif_identification ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_motif_identification/command.sh Finished mp_span_ang_ref2015_memb in 16 seconds [~ 147 test (18.081180811808117%) started, 666 in queue, 32 running] Running Test ligand_motif_discovery ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_motif_discovery/command.sh Finished mmtfIO_score_test in 12 seconds [~ 148 test (18.204182041820417%) started, 665 in queue, 32 running] Finished mp_quick_relax_ref2015_memb in 16 seconds [~ 149 test (18.32718327183272%) started, 664 in queue, 32 running] Running Test ligand_dock_cholesterol ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_dock_cholesterol/command.sh Running Test job_definition_script_vars ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/job_definition_script_vars/command.sh Finished make_mainchain_potential_symm_preproline in 5 seconds [~ 150 test (18.45018450184502%) started, 663 in queue, 32 running] Running Test iphold ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/iphold/command.sh Finished make_mainchain_potential_symm in 5 seconds [~ 151 test (18.57318573185732%) started, 662 in queue, 32 running] Running Test interface_energy ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/interface_energy/command.sh Finished mp_ligand_interface in 17 seconds [~ 152 test (18.696186961869618%) started, 661 in queue, 32 running] Running Test interaction_graph_summary_metric ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/interaction_graph_summary_metric/command.sh Finished rna_denovo_fragment_homology_exclusion in 52 seconds [~ 153 test (18.819188191881917%) started, 660 in queue, 32 running] Running Test hydrate_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hydrate_relax/command.sh Finished multistage_rosetta_scripts_clustering in 22 seconds [~ 154 test (18.94218942189422%) started, 659 in queue, 32 running] Running Test hydrate ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hydrate/command.sh Finished repeat_relax in 46 seconds [~ 155 test (19.06519065190652%) started, 658 in queue, 32 running] Running Test homodimer_fnd_ref2015_memb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/homodimer_fnd_ref2015_memb/command.sh Finished simple_cycpep_predict_trigonal_pyramidal_metal in 109 seconds [~ 156 test (19.18819188191882%) started, 657 in queue, 32 running] Running Test helical_bundle_predict_skipping_residues ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helical_bundle_predict_skipping_residues/command.sh Finished rnp_ddg_calc_wt in 65 seconds [~ 157 test (19.311193111931118%) started, 656 in queue, 32 running] Running Test helical_bundle_predict_sequence ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helical_bundle_predict_sequence/command.sh Finished ligand_motif_identification in 7 seconds [~ 158 test (19.43419434194342%) started, 655 in queue, 32 running] Running Test helical_bundle_predict_psipred_with_helix_globals ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helical_bundle_predict_psipred_with_helix_globals/command.sh Finished multistage_rosetta_scripts in 26 seconds [~ 159 test (19.55719557195572%) started, 654 in queue, 32 running] Running Test helical_bundle_predict_psipred ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helical_bundle_predict_psipred/command.sh Finished interface_energy in 7 seconds [~ 160 test (19.68019680196802%) started, 653 in queue, 32 running] Running Test helical_bundle_predict ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helical_bundle_predict/command.sh Finished ligand_motif_discovery in 9 seconds [~ 161 test (19.80319803198032%) started, 652 in queue, 32 running] Running Test hbnet_energy_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbnet_energy_symm/command.sh Finished netcharge_design_symm in 32 seconds [~ 162 test (19.92619926199262%) started, 651 in queue, 32 running] Running Test hbnet_energy_rosettascripts_linear ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbnet_energy_rosettascripts_linear/command.sh Finished mhc_epitope_nmer_preload in 22 seconds [~ 163 test (20.04920049200492%) started, 650 in queue, 32 running] Running Test hbnet_energy ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbnet_energy/command.sh Finished make_mainchain_potential in 23 seconds [~ 164 test (20.17220172201722%) started, 649 in queue, 32 running] Running Test glycopeptidedocking_diglyco_long ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycopeptidedocking_diglyco_long/command.sh Finished swm_dna_bridge in 126 seconds [~ 165 test (20.29520295202952%) started, 648 in queue, 32 running] Running Test glycopeptidedocking ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycopeptidedocking/command.sh Finished mixed_monte_carlo in 33 seconds [~ 166 test (20.41820418204182%) started, 647 in queue, 32 running] Running Test glycomutagenesis ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycomutagenesis/command.sh Finished loop_grower_N_term_symm in 24 seconds [~ 167 test (20.541205412054122%) started, 646 in queue, 32 running] Running Test glycan_sequon_scanner ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycan_sequon_scanner/command.sh Finished voids_penalty_energy_design in 130 seconds [~ 168 test (20.66420664206642%) started, 645 in queue, 32 running] Running Test glycan_refinment ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycan_refinment/command.sh Finished mp_domain_assembly in 40 seconds [~ 169 test (20.78720787207872%) started, 644 in queue, 32 running] Running Test glycan_anomers ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycan_anomers/command.sh Finished mhc_epitope in 39 seconds [~ 170 test (20.91020910209102%) started, 643 in queue, 32 running] Running Test genkic_sugars ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_sugars/command.sh Finished hydrate in 30 seconds [~ 171 test (21.03321033210332%) started, 642 in queue, 32 running] Running Test ga_ligand_dock_macrocycle ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ga_ligand_dock_macrocycle/command.sh Finished iphold in 33 seconds [~ 172 test (21.156211562115622%) started, 641 in queue, 32 running] Running Test ga_ligand_dock_amino_acid ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ga_ligand_dock_amino_acid/command.sh Finished netcharge_design in 57 seconds [~ 173 test (21.27921279212792%) started, 640 in queue, 32 running] Running Test ga_ligand_dock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ga_ligand_dock/command.sh Finished ligand_dock_cholesterol in 35 seconds [~ 174 test (21.40221402214022%) started, 639 in queue, 32 running] No correct command.sh file found for features_pdb_mpi. Skipping. Running Test fold_from_loops ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fold_from_loops/command.sh Finished interaction_graph_summary_metric in 34 seconds [~ 176 test (21.648216482164823%) started, 637 in queue, 32 running] Running Test favor_coupling_tensor ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/favor_coupling_tensor/command.sh Finished polyaramid_test_trivial in 68 seconds [~ 177 test (21.771217712177123%) started, 636 in queue, 32 running] Running Test fast_relax_scripts ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fast_relax_scripts/command.sh Finished rnp_ddg_calc_mut in 97 seconds [~ 178 test (21.894218942189422%) started, 635 in queue, 32 running] Running Test farnesyl ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/farnesyl/command.sh Finished homodimer_fnd_ref2015_memb in 36 seconds [~ 179 test (22.01722017220172%) started, 634 in queue, 32 running] Running Test farfar_mrna ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/farfar_mrna/command.sh Finished mp_dock_ensemble in 56 seconds [~ 180 test (22.14022140221402%) started, 633 in queue, 32 running] Running Test explicit_membrane ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/explicit_membrane/command.sh Finished glycan_sequon_scanner in 19 seconds [~ 181 test (22.263222632226324%) started, 632 in queue, 32 running] Running Test exclusively_shared_jumps ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/exclusively_shared_jumps/command.sh Finished glycan_refinment in 19 seconds [~ 182 test (22.386223862238623%) started, 631 in queue, 32 running] No correct command.sh file found for esm_model_perplexity. Skipping. Running Test evolution ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/evolution/command.sh Finished rnp_ddg_relax_command_2 in 108 seconds [~ 184 test (22.63222632226322%) started, 629 in queue, 32 running] Running Test enzscore_filter_metal_sym ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/enzscore_filter_metal_sym/command.sh Finished hbnet_energy_symm in 38 seconds [~ 185 test (22.755227552275525%) started, 628 in queue, 32 running] Running Test enzscore_filter_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/enzscore_filter_metal/command.sh Finished rna_denovo_dna_bridge in 95 seconds [~ 186 test (22.878228782287824%) started, 627 in queue, 32 running] Running Test enzscore_filter_ligand ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/enzscore_filter_ligand/command.sh Finished glycan_anomers in 22 seconds [~ 187 test (23.001230012300123%) started, 626 in queue, 32 running] Running Test enzscore_filter_dimetal_sym ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/enzscore_filter_dimetal_sym/command.sh Finished mp_domain_assembly_FtsQ in 66 seconds [~ 188 test (23.124231242312423%) started, 625 in queue, 32 running] Running Test enzscore_filter_dimetal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/enzscore_filter_dimetal/command.sh Finished exclusively_shared_jumps in 17 seconds [~ 189 test (23.247232472324722%) started, 624 in queue, 32 running] Running Test enumerative_sampling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/enumerative_sampling/command.sh Finished enzscore_filter_ligand in 16 seconds [~ 190 test (23.370233702337025%) started, 623 in queue, 32 running] Running Test energy_based_clustering_alpha_aa_scorefile ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/energy_based_clustering_alpha_aa_scorefile/command.sh Finished favor_coupling_tensor in 27 seconds [~ 191 test (23.493234932349324%) started, 622 in queue, 32 running] Running Test energy_based_clustering_alpha_aa_dihedral ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/energy_based_clustering_alpha_aa_dihedral/command.sh Finished fold_from_loops in 30 seconds [~ 192 test (23.616236162361623%) started, 621 in queue, 32 running] Finished enzscore_filter_metal in 18 seconds [~ 192 test (23.616236162361623%) started, 621 in queue, 31 running] Running Test energy_based_clustering_alpha_aa_bin_analysis ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/energy_based_clustering_alpha_aa_bin_analysis/command.sh Running Test energy_based_clustering_alpha_aa ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/energy_based_clustering_alpha_aa/command.sh Finished enzscore_filter_metal_sym in 19 seconds [~ 194 test (23.862238622386222%) started, 619 in queue, 32 running] Running Test duplicate_header_guards ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/duplicate_header_guards/command.sh Finished genkic_sugars in 33 seconds [~ 195 test (23.985239852398525%) started, 618 in queue, 32 running] Running Test drrafter_setup_simple ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_setup_simple/command.sh Finished drrafter_setup_simple in 0 seconds [~ 196 test (24.108241082410824%) started, 617 in queue, 32 running] Running Test drrafter_setup_ribosome_test ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_setup_ribosome_test/command.sh Finished enzscore_filter_dimetal_sym in 19 seconds [~ 197 test (24.231242312423124%) started, 616 in queue, 32 running] Running Test drrafter_setup_real_test_H_no_init ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_setup_real_test_H_no_init/command.sh Finished rna_denovo_lariat in 119 seconds [~ 198 test (24.354243542435423%) started, 615 in queue, 32 running] Running Test drrafter_setup_real_test_H ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_setup_real_test_H/command.sh Finished enzscore_filter_dimetal in 18 seconds [~ 199 test (24.477244772447726%) started, 614 in queue, 32 running] Running Test drrafter_setup_protein_dock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_setup_protein_dock/command.sh Finished drrafter_setup_protein_dock in 0 seconds [~ 200 test (24.600246002460025%) started, 613 in queue, 32 running] Running Test drrafter_setup_build_missing ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_setup_build_missing/command.sh Finished energy_based_clustering_alpha_aa_dihedral in 7 seconds [~ 201 test (24.723247232472325%) started, 612 in queue, 32 running] Finished drrafter_setup_build_missing in 0 seconds [~ 201 test (24.723247232472325%) started, 612 in queue, 31 running] Running Test drrafter_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_setup/command.sh Running Test drrafter_run ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_run/command.sh Finished drrafter_setup_ribosome_test in 5 seconds [~ 203 test (24.969249692496923%) started, 610 in queue, 32 running] Running Test drrafter_error_estimation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/drrafter_error_estimation/command.sh Finished drrafter_setup in 0 seconds [~ 204 test (25.092250922509226%) started, 609 in queue, 32 running] Running Test dihedral_constraint_generator ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/dihedral_constraint_generator/command.sh Finished energy_based_clustering_alpha_aa_bin_analysis in 7 seconds [~ 205 test (25.215252152521526%) started, 608 in queue, 32 running] Finished energy_based_clustering_alpha_aa in 7 seconds [~ 205 test (25.215252152521526%) started, 608 in queue, 31 running] Running Test dgdp_script ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/dgdp_script/command.sh Running Test dgdp_aio ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/dgdp_aio/command.sh Finished drrafter_setup_real_test_H_no_init in 5 seconds [~ 207 test (25.461254612546124%) started, 606 in queue, 32 running] Running Test design_w_custom_palette-RNA ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/design_w_custom_palette-RNA/command.sh Finished farfar_mrna in 34 seconds [~ 208 test (25.584255842558427%) started, 605 in queue, 32 running] Finished energy_based_clustering_alpha_aa_scorefile in 10 seconds [~ 208 test (25.584255842558427%) started, 605 in queue, 31 running] Running Test design_w_custom_palette-NCAAs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/design_w_custom_palette-NCAAs/command.sh Running Test design_w_custom_palette-CAAs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/design_w_custom_palette-CAAs/command.sh Finished drrafter_setup_real_test_H in 5 seconds [~ 210 test (25.830258302583026%) started, 603 in queue, 32 running] Running Test design_glycans ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/design_glycans/command.sh Finished molfile_to_params_polymer in 88 seconds [~ 211 test (25.953259532595325%) started, 602 in queue, 32 running] Running Test dehydro_aa_patch ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/dehydro_aa_patch/command.sh Finished duplicate_header_guards in 10 seconds [~ 212 test (26.076260762607625%) started, 601 in queue, 32 running] Running Test ddG_sym ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ddG_sym/command.sh Finished drrafter_error_estimation in 4 seconds [~ 213 test (26.199261992619927%) started, 600 in queue, 32 running] Running Test database_md5 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/database_md5/command.sh Finished ga_ligand_dock_amino_acid in 45 seconds [~ 214 test (26.322263222632227%) started, 599 in queue, 32 running] Running Test cycpep_rigid_body_permutation_mover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cycpep_rigid_body_permutation_mover/command.sh Finished helical_bundle_predict_sequence in 75 seconds [~ 215 test (26.445264452644526%) started, 598 in queue, 32 running] Running Test cycpep_rdkit_metric ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cycpep_rdkit_metric/command.sh Finished evolution in 37 seconds [~ 216 test (26.568265682656826%) started, 597 in queue, 32 running] Running Test cycpep_design_pipeline ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cycpep_design_pipeline/command.sh Finished helical_bundle_predict_skipping_residues in 77 seconds [~ 217 test (26.69126691266913%) started, 596 in queue, 32 running] Running Test custom_basetype_packer_palette ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/custom_basetype_packer_palette/command.sh Finished explicit_membrane in 41 seconds [~ 218 test (26.814268142681428%) started, 595 in queue, 32 running] Running Test crosslinkermover_trigonal_pyramidal_c3_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_trigonal_pyramidal_c3_symm/command.sh Finished enumerative_sampling in 23 seconds [~ 219 test (26.937269372693727%) started, 594 in queue, 32 running] Running Test crosslinkermover_trigonal_pyramidal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_trigonal_pyramidal/command.sh Finished helical_bundle_predict in 80 seconds [~ 220 test (27.060270602706026%) started, 593 in queue, 32 running] Running Test crosslinkermover_trigonal_planar_c3_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_trigonal_planar_c3_symm/command.sh Finished farnesyl in 50 seconds [~ 221 test (27.183271832718326%) started, 592 in queue, 32 running] Running Test crosslinkermover_trigonal_planar ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_trigonal_planar/command.sh Finished hbnet_energy_rosettascripts_linear in 79 seconds [~ 222 test (27.30627306273063%) started, 591 in queue, 32 running] Running Test crosslinkermover_tma_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_tma_symm/command.sh Finished dihedral_constraint_generator in 17 seconds [~ 223 test (27.429274292742928%) started, 590 in queue, 32 running] Running Test crosslinkermover_tma ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_tma/command.sh Finished glycomutagenesis in 68 seconds [~ 224 test (27.552275522755227%) started, 589 in queue, 32 running] Finished design_w_custom_palette-RNA in 16 seconds [~ 224 test (27.552275522755227%) started, 589 in queue, 31 running] Running Test crosslinkermover_thioether ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_thioether/command.sh Running Test crosslinkermover_tetrahedral_metal_d2_symmetry ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal_d2_symmetry/command.sh Finished dehydro_aa_patch in 16 seconds [~ 226 test (27.798277982779826%) started, 587 in queue, 32 running] Running Test crosslinkermover_tetrahedral_metal_c2_symmetry ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal_c2_symmetry/command.sh Finished hydrate_relax in 90 seconds [~ 227 test (27.92127921279213%) started, 586 in queue, 32 running] Running Test crosslinkermover_tetrahedral_metal_asp ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal_asp/command.sh Finished design_w_custom_palette-CAAs in 26 seconds [~ 228 test (28.04428044280443%) started, 585 in queue, 32 running] Running Test crosslinkermover_tetrahedral_metal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal/command.sh Finished helical_bundle_predict_psipred in 94 seconds [~ 229 test (28.167281672816728%) started, 584 in queue, 32 running] Finished design_w_custom_palette-NCAAs in 28 seconds [~ 229 test (28.167281672816728%) started, 584 in queue, 31 running] Finished custom_basetype_packer_palette in 19 seconds [~ 229 test (28.167281672816728%) started, 584 in queue, 30 running] Running Test crosslinkermover_square_pyramidal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_square_pyramidal/command.sh Running Test crosslinkermover_square_planar_d2_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_square_planar_d2_symm/command.sh Running Test crosslinkermover_square_planar ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_square_planar/command.sh Finished helical_bundle_predict_psipred_with_helix_globals in 96 seconds [~ 232 test (28.53628536285363%) started, 581 in queue, 32 running] Finished hbnet_energy in 89 seconds [~ 232 test (28.53628536285363%) started, 581 in queue, 31 running] Running Test crosslinkermover_octahedral_s2_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_octahedral_s2_symm/command.sh Running Test crosslinkermover_octahedral ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_octahedral/command.sh Finished crosslinkermover_trigonal_pyramidal_c3_symm in 24 seconds [~ 234 test (28.782287822878228%) started, 579 in queue, 32 running] Running Test crosslinkermover_methyllanthionine ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_methyllanthionine/command.sh Finished job_definition_script_vars in 111 seconds [~ 235 test (28.905289052890527%) started, 578 in queue, 32 running] Finished crosslinkermover_thioether in 20 seconds [~ 235 test (28.905289052890527%) started, 578 in queue, 31 running] Running Test crosslinkermover_lanthionine ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_lanthionine/command.sh Running Test crosslinkermover_1_4_bbmb_s2_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_1_4_bbmb_s2_symm/command.sh Finished crosslinkermover_trigonal_pyramidal in 28 seconds [~ 237 test (29.15129151291513%) started, 576 in queue, 32 running] Finished crosslinkermover_tetrahedral_metal_asp in 19 seconds [~ 237 test (29.15129151291513%) started, 576 in queue, 31 running] Running Test crosslinkermover_1_4_bbmb_c2_symmetry ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_1_4_bbmb_c2_symmetry/command.sh Running Test crosslinkermover_1_4_bbmb_asymm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crosslinkermover_1_4_bbmb_asymm/command.sh Finished crosslinkermover_trigonal_planar_c3_symm in 25 seconds [~ 239 test (29.39729397293973%) started, 574 in queue, 32 running] Running Test create_sequence_motif ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/create_sequence_motif/command.sh Finished crosslinkermover_trigonal_planar in 27 seconds [~ 240 test (29.52029520295203%) started, 573 in queue, 32 running] Running Test create_clash-based_repack_shell ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/create_clash-based_repack_shell/command.sh Finished glycopeptidedocking in 94 seconds [~ 241 test (29.64329643296433%) started, 572 in queue, 32 running] Running Test crankshaft_flip ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crankshaft_flip/command.sh Finished crosslinkermover_tetrahedral_metal in 17 seconds [~ 242 test (29.76629766297663%) started, 571 in queue, 32 running] Running Test count_cycpep_sequences ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/count_cycpep_sequences/command.sh Finished cycpep_rdkit_metric in 39 seconds [~ 243 test (29.88929889298893%) started, 570 in queue, 32 running] Running Test control_flow_rs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/control_flow_rs/command.sh Finished cycpep_design_pipeline in 39 seconds [~ 244 test (30.01230012300123%) started, 569 in queue, 32 running] Running Test constraints_metric ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/constraints_metric/command.sh Finished crosslinkermover_lanthionine in 19 seconds [~ 245 test (30.13530135301353%) started, 568 in queue, 32 running] Running Test coenzymes ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/coenzymes/command.sh Finished crosslinkermover_methyllanthionine in 22 seconds [~ 246 test (30.25830258302583%) started, 567 in queue, 32 running] Running Test code_template_tests_citations ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/code_template_tests_citations/command.sh Finished create_clash-based_repack_shell in 15 seconds [~ 247 test (30.38130381303813%) started, 566 in queue, 32 running] Running Test coarse_rna_scoring ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/coarse_rna_scoring/command.sh Finished create_sequence_motif in 17 seconds [~ 248 test (30.50430504305043%) started, 565 in queue, 32 running] Running Test cmaes_minimizer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cmaes_minimizer/command.sh database/citations/rosetta_citations.txt -> database/citations/rosetta_citations.original.txt First script ran successfully. Second script ran successfully. Output matches expectation. Finished code_template_tests_citations in 6 seconds [~ 249 test (30.627306273062732%) started, 564 in queue, 32 running] Running Test cleanAlignment ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cleanAlignment/command.sh Finished cycpep_rigid_body_permutation_mover in 58 seconds [~ 250 test (30.75030750307503%) started, 563 in queue, 32 running] Running Test cl_complex_rescore ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cl_complex_rescore/command.sh Finished coenzymes in 7 seconds [~ 251 test (30.87330873308733%) started, 562 in queue, 32 running] Running Test ccd_ends_graft_mover_rs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ccd_ends_graft_mover_rs/command.sh Finished simple_cycpep_predict_square_pyramidal_metal in 228 seconds [~ 252 test (30.99630996309963%) started, 561 in queue, 32 running] Running Test case_sensitive_filenames ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/case_sensitive_filenames/command.sh /usr/bin/git 6d14130edf0f8767127d6819757186c5de151f8e Finished case_sensitive_filenames in 0 seconds [~ 253 test (31.11931119311193%) started, 560 in queue, 32 running] Running Test cartesianddg ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cartesianddg/command.sh Finished cmaes_minimizer in 9 seconds [~ 254 test (31.242312423124233%) started, 559 in queue, 32 running] Running Test cart_min_glycans ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cart_min_glycans/command.sh Finished cl_complex_rescore in 7 seconds [~ 255 test (31.365313653136532%) started, 558 in queue, 32 running] Running Test buried_unsat_voids_hbnet_design_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/buried_unsat_voids_hbnet_design_symm/command.sh Finished cartesianddg in 8 seconds [~ 256 test (31.48831488314883%) started, 557 in queue, 32 running] Running Test buried_unsat_voids_hbnet_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/buried_unsat_voids_hbnet_design/command.sh Finished ga_ligand_dock_macrocycle in 114 seconds [~ 257 test (31.61131611316113%) started, 556 in queue, 32 running] Running Test burial_measure_centroid ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/burial_measure_centroid/command.sh Finished coarse_rna_scoring in 19 seconds [~ 258 test (31.73431734317343%) started, 555 in queue, 32 running] No correct command.sh file found for bcl_fragment_mutate. Skipping. No correct command.sh file found for basic_gcn_tensorflow_test. Skipping. Running Test blob_finder ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/blob_finder/command.sh Finished burial_measure_centroid in 2 seconds [~ 261 test (32.103321033210335%) started, 552 in queue, 32 running] Running Test balancedKIC ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/balancedKIC/command.sh Finished design_glycans in 77 seconds [~ 262 test (32.226322263222634%) started, 551 in queue, 32 running] Running Test autosetup_metals_centroid ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/autosetup_metals_centroid/command.sh Finished crosslinkermover_octahedral_s2_symm in 48 seconds [~ 263 test (32.349323493234934%) started, 550 in queue, 32 running] Running Test auto-drrafter_setup_run_R3 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/auto-drrafter_setup_run_R3/command.sh Finished constraints_metric in 33 seconds [~ 264 test (32.47232472324723%) started, 549 in queue, 32 running] Running Test auto-drrafter_setup_run_R2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/auto-drrafter_setup_run_R2/command.sh Finished crosslinkermover_tetrahedral_metal_c2_symmetry in 64 seconds [~ 265 test (32.59532595325953%) started, 548 in queue, 32 running] Finished crosslinkermover_1_4_bbmb_c2_symmetry in 43 seconds [~ 265 test (32.59532595325953%) started, 548 in queue, 31 running] Running Test auto-drrafter_setup_run_R1 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/auto-drrafter_setup_run_R1/command.sh Running Test auto-drrafter_final_results ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/auto-drrafter_final_results/command.sh Finished blob_finder in 10 seconds [~ 267 test (32.84132841328413%) started, 546 in queue, 32 running] Running Test antibody_designer_xml ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/antibody_designer_xml/command.sh Finished crosslinkermover_square_planar_d2_symm in 61 seconds [~ 268 test (32.96432964329643%) started, 545 in queue, 32 running] No correct command.sh file found for antibody_cc. Skipping. Running Test antibody_designer_camelid ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/antibody_designer_camelid/command.sh Finished crankshaft_flip in 47 seconds [~ 270 test (33.210332103321036%) started, 543 in queue, 32 running] No correct command.sh file found for abinitio_with_trRosetta. Skipping. Running Test ambiguous_nmr_distance_constraint ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ambiguous_nmr_distance_constraint/command.sh Finished cart_min_glycans in 25 seconds [~ 272 test (33.456334563345635%) started, 541 in queue, 32 running] Running Test SSElementSelector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/SSElementSelector/command.sh Finished crosslinkermover_tma_symm in 78 seconds [~ 273 test (33.579335793357934%) started, 540 in queue, 32 running] Running Test SID_rescore ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/SID_rescore/command.sh Finished autosetup_metals_centroid in 16 seconds [~ 274 test (33.702337023370234%) started, 539 in queue, 32 running] Running Test SID_ERMS_prediction ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/SID_ERMS_prediction/command.sh Finished cleanAlignment in 31 seconds [~ 275 test (33.82533825338253%) started, 538 in queue, 32 running] Running Test RunSimpleMetric_b_factor_test ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/RunSimpleMetric_b_factor_test/command.sh Finished SID_rescore in 8 seconds [~ 276 test (33.94833948339483%) started, 537 in queue, 32 running] Running Test ResidueDisorder ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ResidueDisorder/command.sh Finished crosslinkermover_tetrahedral_metal_d2_symmetry in 87 seconds [~ 277 test (34.07134071340713%) started, 536 in queue, 32 running] No correct command.sh file found for PTMPrediction. Skipping. Running Test PolarDesign2019 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/PolarDesign2019/command.sh Finished ambiguous_nmr_distance_constraint in 15 seconds [~ 279 test (34.31734317343174%) started, 534 in queue, 32 running] Running Test N-terminal_acetylation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/N-terminal_acetylation/command.sh Finished crosslinkermover_square_planar in 78 seconds [~ 280 test (34.44034440344404%) started, 533 in queue, 32 running] Running Test InterfaceAnalyzer_metrics ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer_metrics/command.sh Finished ResidueDisorder in 5 seconds [~ 281 test (34.563345633456336%) started, 532 in queue, 32 running] Running Test InterfaceAnalyzer_ligand ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer_ligand/command.sh Finished SSElementSelector in 15 seconds [~ 282 test (34.686346863468636%) started, 531 in queue, 32 running] Running Test HDXEnergy ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/HDXEnergy/command.sh Finished balancedKIC in 31 seconds [~ 283 test (34.809348093480935%) started, 530 in queue, 32 running] Running Test FavorSequenceProfileMover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/FavorSequenceProfileMover/command.sh Finished ga_ligand_dock in 148 seconds [~ 284 test (34.932349323493234%) started, 529 in queue, 32 running] Running Test DumpTrajectoryEnergy_packing ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/DumpTrajectoryEnergy_packing/command.sh Finished N-terminal_acetylation in 3 seconds [~ 285 test (35.055350553505534%) started, 528 in queue, 32 running] Running Test DumpTrajectoryEnergy ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/DumpTrajectoryEnergy/command.sh Finished auto-drrafter_final_results in 27 seconds [~ 286 test (35.17835178351783%) started, 527 in queue, 32 running] Running Test DNA_methylation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/DNA_methylation/command.sh Finished crosslinkermover_1_4_bbmb_asymm in 71 seconds [~ 287 test (35.30135301353013%) started, 526 in queue, 32 running] Running Test ContactMolecularSurface ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ContactMolecularSurface/command.sh Finished crosslinkermover_square_pyramidal in 83 seconds [~ 288 test (35.42435424354244%) started, 525 in queue, 32 running] Running Test CCS_PARCS ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/CCS_PARCS/command.sh Finished glycopeptidedocking_diglyco_long in 166 seconds [~ 289 test (35.54735547355474%) started, 524 in queue, 32 running] Finished DNA_methylation in 4 seconds [~ 289 test (35.54735547355474%) started, 524 in queue, 31 running] Running Test BFactorSelector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/BFactorSelector/command.sh Running Test AlignPDBInfoToSequences ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/AlignPDBInfoToSequences/command.sh Finished antibody_designer_camelid in 24 seconds [~ 291 test (35.79335793357934%) started, 522 in queue, 32 running] Running Test mm_params ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mm_params/command.sh Finished CCS_PARCS in 3 seconds [~ 292 test (35.916359163591636%) started, 521 in queue, 32 running] Running Test add_helix_sequence_constraints ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/add_helix_sequence_constraints/command.sh Finished buried_unsat_voids_hbnet_design in 42 seconds [~ 293 test (36.039360393603936%) started, 520 in queue, 32 running] Running Test autoNOE_rosetta ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/autoNOE_rosetta/command.sh Finished InterfaceAnalyzer_ligand in 9 seconds [~ 294 test (36.162361623616235%) started, 519 in queue, 32 running] Running Test bundlegridsampler_composition_energy ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_composition_energy/command.sh Finished crosslinkermover_1_4_bbmb_s2_symm in 84 seconds [~ 295 test (36.285362853628534%) started, 518 in queue, 32 running] Finished RunSimpleMetric_b_factor_test in 26 seconds [~ 295 test (36.285362853628534%) started, 518 in queue, 31 running] Running Test ligand_dock_ensemble ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_dock_ensemble/command.sh Running Test add_helix_sequence_constraints_advanced_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/add_helix_sequence_constraints_advanced_setup/command.sh Finished drrafter_run in 125 seconds [~ 297 test (36.53136531365314%) started, 516 in queue, 32 running] Running Test antibody_designer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/antibody_designer/command.sh Finished FavorSequenceProfileMover in 16 seconds [~ 298 test (36.65436654366544%) started, 515 in queue, 32 running] Running Test glycan_tree_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycan_tree_relax/command.sh Finished control_flow_rs in 78 seconds [~ 299 test (36.77736777367774%) started, 514 in queue, 32 running] Running Test mp_relax_w_ligand ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_relax_w_ligand/command.sh Finished DumpTrajectoryEnergy in 15 seconds [~ 300 test (36.90036900369004%) started, 513 in queue, 32 running] Running Test ppi_v3_suiteC ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppi_v3_suiteC/command.sh Finished DumpTrajectoryEnergy_packing in 17 seconds [~ 301 test (37.02337023370234%) started, 512 in queue, 32 running] Running Test swa_rna_erraser ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_erraser/command.sh Finished ContactMolecularSurface in 17 seconds [~ 302 test (37.14637146371464%) started, 511 in queue, 32 running] Running Test swm_rna_srl_triplet ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_srl_triplet/command.sh Finished InterfaceAnalyzer_metrics in 21 seconds [~ 303 test (37.269372693726936%) started, 510 in queue, 32 running] Running Test remodel ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/remodel/command.sh Finished BFactorSelector in 16 seconds [~ 304 test (37.392373923739235%) started, 509 in queue, 32 running] Running Test dna_interface_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/dna_interface_design/command.sh Finished SID_ERMS_prediction in 38 seconds [~ 305 test (37.515375153751535%) started, 508 in queue, 32 running] Running Test ppi_v3_suiteF ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppi_v3_suiteF/command.sh Finished HDXEnergy in 28 seconds [~ 306 test (37.638376383763834%) started, 507 in queue, 32 running] Running Test validate_database ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/validate_database/command.sh Finished mm_params in 22 seconds [~ 307 test (37.76137761377614%) started, 506 in queue, 32 running] Running Test ddG_of_mutation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ddG_of_mutation/command.sh Finished crosslinkermover_tma in 127 seconds [~ 308 test (37.88437884378844%) started, 505 in queue, 32 running] Running Test swa_protein_loop_sampler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_protein_loop_sampler/command.sh Finished count_cycpep_sequences in 100 seconds [~ 309 test (38.00738007380074%) started, 504 in queue, 32 running] Running Test composition_energy_layers ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/composition_energy_layers/command.sh Finished ddG_sym in 144 seconds [~ 310 test (38.13038130381304%) started, 503 in queue, 32 running] Running Test pertmin ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pertmin/command.sh Finished fast_relax_scripts in 191 seconds [~ 311 test (38.25338253382534%) started, 502 in queue, 32 running] Running Test bundlegridsampler_composition_energy_fract_range ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_composition_energy_fract_range/command.sh Finished AlignPDBInfoToSequences in 47 seconds [~ 312 test (38.37638376383764%) started, 501 in queue, 32 running] Running Test fiber_diffraction ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fiber_diffraction/command.sh Finished antibody_designer_xml in 88 seconds [~ 313 test (38.49938499384994%) started, 500 in queue, 32 running] Running Test simple_cycpep_predict ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict/command.sh Finished crosslinkermover_octahedral in 147 seconds [~ 314 test (38.622386223862236%) started, 499 in queue, 32 running] Running Test swa_protein_combine_loops ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_protein_combine_loops/command.sh Finished auto-drrafter_setup_run_R3 in 101 seconds [~ 315 test (38.745387453874535%) started, 498 in queue, 32 running] Running Test bundlegridsampler_copy_pitch ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_copy_pitch/command.sh Finished swa_rna_erraser in 56 seconds [~ 316 test (38.86838868388684%) started, 497 in queue, 32 running] Running Test hotspot_hashing ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hotspot_hashing/command.sh Finished PolarDesign2019 in 80 seconds [~ 317 test (38.99138991389914%) started, 496 in queue, 32 running] Running Test coupled_moves ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/coupled_moves/command.sh Finished autoNOE_rosetta in 68 seconds [~ 318 test (39.11439114391144%) started, 495 in queue, 32 running] Running Test app_exception_handling ulimit -t 960 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/app_exception_handling/command.sh Finished buried_unsat_voids_hbnet_design_symm in 129 seconds [~ 319 test (39.23739237392374%) started, 494 in queue, 32 running] Running Test rna_denovo_base_pair_constraints ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_base_pair_constraints/command.sh Finished swa_protein_loop_sampler in 59 seconds [~ 320 test (39.36039360393604%) started, 493 in queue, 32 running] Running Test motif_dna_packer_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/motif_dna_packer_design/command.sh Finished pertmin in 65 seconds [~ 321 test (39.48339483394834%) started, 492 in queue, 32 running] Running Test simple_cycpep_predict_anglelength ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_anglelength/command.sh Finished auto-drrafter_setup_run_R1 in 129 seconds [~ 322 test (39.60639606396064%) started, 491 in queue, 32 running] Running Test nonideal_rtmin ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/nonideal_rtmin/command.sh Finished dna_interface_design in 86 seconds [~ 323 test (39.72939729397294%) started, 490 in queue, 32 running] Running Test mirror_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mirror_symm/command.sh Finished dgdp_aio in 219 seconds [~ 324 test (39.85239852398524%) started, 489 in queue, 32 running] Running Test remodel_disulfides ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/remodel_disulfides/command.sh Finished swa_protein_combine_loops in 41 seconds [~ 325 test (39.97539975399754%) started, 488 in queue, 32 running] Running Test membrane_relax_hbond ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/membrane_relax_hbond/command.sh Finished ccd_ends_graft_mover_rs in 158 seconds [~ 326 test (40.09840098400984%) started, 487 in queue, 32 running] Running Test membrane_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/membrane_relax/command.sh Finished antibody_designer in 101 seconds [~ 327 test (40.22140221402214%) started, 486 in queue, 32 running] Running Test simple_cycpep_predict_angle ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_angle/command.sh Finished bundlegridsampler_composition_energy_fract_range in 79 seconds [~ 328 test (40.34440344403444%) started, 485 in queue, 32 running] Running Test simple_cycpep_predict_cartesian ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_cartesian/command.sh Finished fiber_diffraction in 74 seconds [~ 329 test (40.46740467404674%) started, 484 in queue, 32 running] Running Test fiber_diffraction_fad ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fiber_diffraction_fad/command.sh Finished ppi_v3_suiteF in 104 seconds [~ 330 test (40.59040590405904%) started, 483 in queue, 32 running] Running Test rna_puzzle12_P5P6P7_DMS ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_puzzle12_P5P6P7_DMS/command.sh Finished composition_energy_layers in 94 seconds [~ 331 test (40.71340713407134%) started, 482 in queue, 32 running] Running Test ddG_ensemble ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ddG_ensemble/command.sh Finished simple_cycpep_predict in 63 seconds [~ 332 test (40.83640836408364%) started, 481 in queue, 32 running] Running Test SnugDock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/SnugDock/command.sh Finished swm_rna_srl_triplet in 115 seconds [~ 333 test (40.95940959409594%) started, 480 in queue, 32 running] Running Test rs_loophash ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rs_loophash/command.sh Finished ppi_v3_suiteC in 124 seconds [~ 334 test (41.082410824108244%) started, 479 in queue, 32 running] Running Test hbnet_asymm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbnet_asymm/command.sh Finished add_helix_sequence_constraints_advanced_setup in 129 seconds [~ 335 test (41.20541205412054%) started, 478 in queue, 32 running] Running Test swa_protein_CCDclose ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_protein_CCDclose/command.sh Finished validate_database in 114 seconds [~ 336 test (41.32841328413284%) started, 477 in queue, 32 running] Running Test stepwise_lores ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/stepwise_lores/command.sh Finished motif_dna_packer_design in 50 seconds [~ 337 test (41.45141451414514%) started, 476 in queue, 32 running] Running Test rosetta_scripts_loops ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rosetta_scripts_loops/command.sh Finished hotspot_hashing in 75 seconds [~ 338 test (41.57441574415744%) started, 475 in queue, 32 running] Running Test flexpepdock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/flexpepdock/command.sh Finished remodel_disulfides in 41 seconds [~ 339 test (41.69741697416974%) started, 474 in queue, 32 running] Running Test simple_glycosylation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_glycosylation/command.sh Finished stepwise_lores in 10 seconds [~ 340 test (41.82041820418204%) started, 473 in queue, 32 running] Running Test inverse_rotamer_remodel ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/inverse_rotamer_remodel/command.sh Finished mp_relax_w_ligand in 139 seconds [~ 341 test (41.94341943419434%) started, 472 in queue, 32 running] Running Test simple_cycpep_predict_tbmb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_tbmb/command.sh Finished bundlegridsampler_copy_pitch in 86 seconds [~ 342 test (42.06642066420664%) started, 471 in queue, 32 running] Running Test simple_cycpep_predict_setting ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_setting/command.sh Finished glycan_tree_relax in 145 seconds [~ 343 test (42.189421894218945%) started, 470 in queue, 32 running] Finished simple_cycpep_predict_anglelength in 58 seconds [~ 343 test (42.189421894218945%) started, 470 in queue, 31 running] Running Test glycan_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycan_relax/command.sh Running Test swa_rna_gagu_09_sample_virtual_ribose ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_09_sample_virtual_ribose/command.sh Finished mirror_symm in 55 seconds [~ 345 test (42.435424354243544%) started, 468 in queue, 32 running] Running Test vip ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/vip/command.sh Finished ligand_dock_ensemble in 153 seconds [~ 346 test (42.55842558425584%) started, 467 in queue, 32 running] Finished rna_denovo_base_pair_constraints in 73 seconds [~ 346 test (42.55842558425584%) started, 467 in queue, 31 running] Running Test d_workflow ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/d_workflow/command.sh Running Test test1_benchmark ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/test1_benchmark/command.sh Finished add_helix_sequence_constraints in 159 seconds [~ 348 test (42.80442804428044%) started, 465 in queue, 32 running] Running Test splice_in_4loops_shorter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_in_4loops_shorter/command.sh Finished bundlegridsampler_composition_energy in 158 seconds [~ 349 test (42.92742927429274%) started, 464 in queue, 32 running] Running Test match_6cpa ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/match_6cpa/command.sh Finished dgdp_script in 276 seconds [~ 350 test (43.05043050430504%) started, 463 in queue, 32 running] Running Test LoopAnalyzer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/LoopAnalyzer/command.sh Finished simple_cycpep_predict_angle in 54 seconds [~ 351 test (43.17343173431734%) started, 462 in queue, 32 running] Running Test perturb_helical_bundle_copying_pitch ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/perturb_helical_bundle_copying_pitch/command.sh Finished rna_puzzle12_P5P6P7_DMS in 47 seconds [~ 352 test (43.29643296432965%) started, 461 in queue, 32 running] Running Test antibody_H3 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/antibody_H3/command.sh sed: 1: "/Volumes/scratch/b3.w/r ...": bad flag in substitute command: 'o' Finished database_md5 in 283 seconds [~ 353 test (43.419434194341946%) started, 460 in queue, 32 running] Running Test ligand_water_docking ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_water_docking/command.sh Finished membrane_relax_hbond in 69 seconds [~ 354 test (43.542435424354245%) started, 459 in queue, 32 running] Running Test cyclization ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cyclization/command.sh Finished membrane_relax in 68 seconds [~ 355 test (43.665436654366545%) started, 458 in queue, 32 running] Running Test relax_w_allatom_cst ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/relax_w_allatom_cst/command.sh Finished coupled_moves in 108 seconds [~ 356 test (43.788437884378844%) started, 457 in queue, 32 running] Running Test mr_protocols ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mr_protocols/command.sh Finished remodel in 168 seconds [~ 357 test (43.91143911439114%) started, 456 in queue, 32 running] Running Test hbnet ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbnet/command.sh Finished simple_cycpep_predict_cartesian in 66 seconds [~ 358 test (44.03444034440344%) started, 455 in queue, 32 running] Running Test supercharge ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/supercharge/command.sh Finished match_6cpa in 26 seconds [~ 359 test (44.15744157441574%) started, 454 in queue, 32 running] Running Test glycosylation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycosylation/command.sh Finished rs_loophash in 60 seconds [~ 360 test (44.28044280442804%) started, 453 in queue, 32 running] Running Test bridge_chains ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bridge_chains/command.sh Finished splice_in_4loops_shorter in 31 seconds [~ 361 test (44.40344403444035%) started, 452 in queue, 32 running] Running Test hybridization ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hybridization/command.sh Finished glycosylation in 8 seconds [~ 362 test (44.52644526445265%) started, 451 in queue, 32 running] Running Test AnchorFinder ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/AnchorFinder/command.sh Finished simple_cycpep_predict_tbmb in 46 seconds [~ 363 test (44.64944649446495%) started, 450 in queue, 32 running] Running Test rna_puzzle5_p2_GAAA_mini ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_puzzle5_p2_GAAA_mini/command.sh Finished auto-drrafter_setup_run_R2 in 231 seconds [~ 364 test (44.772447724477246%) started, 449 in queue, 32 running] Running Test rna_denovo ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo/command.sh Finished fiber_diffraction_fad in 80 seconds [~ 365 test (44.895448954489545%) started, 448 in queue, 32 running] Running Test jd2test_mmCIFin_PDBout ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/jd2test_mmCIFin_PDBout/command.sh Finished simple_cycpep_predict_setting in 53 seconds [~ 366 test (45.018450184501845%) started, 447 in queue, 32 running] Finished rna_puzzle5_p2_GAAA_mini in 8 seconds [~ 366 test (45.018450184501845%) started, 447 in queue, 31 running] Running Test jd2test_mmCIFIO ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/jd2test_mmCIFIO/command.sh Running Test hts_io ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hts_io/command.sh Finished SnugDock in 86 seconds [~ 368 test (45.26445264452644%) started, 445 in queue, 32 running] Running Test secondary_structure_output ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/secondary_structure_output/command.sh Finished rna_denovo in 13 seconds [~ 369 test (45.38745387453874%) started, 444 in queue, 32 running] Running Test rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation/command.sh Finished ddG_of_mutation in 191 seconds [~ 370 test (45.51045510455105%) started, 443 in queue, 32 running] Running Test mp_symdock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_symdock/command.sh Finished perturb_helical_bundle_copying_pitch in 52 seconds [~ 371 test (45.63345633456335%) started, 442 in queue, 32 running] Running Test swa_protein_prepack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_protein_prepack/command.sh Finished hbnet_asymm in 83 seconds [~ 372 test (45.75645756457565%) started, 441 in queue, 32 running] Running Test range_relax_w_cst ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/range_relax_w_cst/command.sh Finished AnchorFinder in 23 seconds [~ 373 test (45.87945879458795%) started, 440 in queue, 32 running] Running Test generate_6Dloopclose ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/generate_6Dloopclose/command.sh Finished simple_glycosylation in 75 seconds [~ 374 test (46.002460024600246%) started, 439 in queue, 32 running] Running Test splice_in_4loops_longer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_in_4loops_longer/command.sh Finished inverse_rotamer_remodel in 73 seconds [~ 375 test (46.125461254612546%) started, 438 in queue, 32 running] Running Test ligand_dock_script ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_dock_script/command.sh Finished rosetta_scripts_loops in 86 seconds [~ 376 test (46.248462484624845%) started, 437 in queue, 32 running] Running Test ligand_database_io ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_database_io/command.sh Finished ddG_ensemble in 107 seconds [~ 377 test (46.371463714637144%) started, 436 in queue, 32 running] Running Test remodel_disulfides_rosettascripts ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/remodel_disulfides_rosettascripts/command.sh Finished d_workflow in 72 seconds [~ 378 test (46.494464944649444%) started, 435 in queue, 32 running] Running Test splice_out_L1_L2_shorter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_L1_L2_shorter/command.sh Finished hbnet in 51 seconds [~ 379 test (46.61746617466174%) started, 434 in queue, 32 running] Running Test ppi_v3_suiteB ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppi_v3_suiteB/command.sh Finished LoopAnalyzer in 74 seconds [~ 380 test (46.74046740467405%) started, 433 in queue, 32 running] Running Test swm_build_full_model ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_build_full_model/command.sh Finished vip in 78 seconds [~ 381 test (46.86346863468635%) started, 432 in queue, 32 running] Running Test swa_protein_cluster ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_protein_cluster/command.sh Finished swa_rna_gagu_09_sample_virtual_ribose in 81 seconds [~ 382 test (46.98646986469865%) started, 431 in queue, 32 running] Running Test sdf_reader ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sdf_reader/command.sh Finished swa_protein_CCDclose in 102 seconds [~ 383 test (47.10947109471095%) started, 430 in queue, 32 running] Running Test splice_out_H1_H2_longer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_H1_H2_longer/command.sh Finished ligand_water_docking in 68 seconds [~ 384 test (47.23247232472325%) started, 429 in queue, 32 running] Finished bridge_chains in 50 seconds [~ 384 test (47.23247232472325%) started, 429 in queue, 31 running] Running Test UBQ_E2_thioester_extra_bodies ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/UBQ_E2_thioester_extra_bodies/command.sh Running Test mp_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_relax/command.sh Finished nonideal_rtmin in 143 seconds [~ 386 test (47.478474784747846%) started, 427 in queue, 32 running] Running Test match_1n9l ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/match_1n9l/command.sh Finished mr_protocols in 64 seconds [~ 387 test (47.601476014760145%) started, 426 in queue, 32 running] Running Test bundlegridsampler_epsilon ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_epsilon/command.sh Finished swa_protein_cluster in 7 seconds [~ 388 test (47.724477244772444%) started, 425 in queue, 32 running] Running Test PDB_diagnostic ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/PDB_diagnostic/command.sh Finished splice_in_4loops_longer in 26 seconds [~ 389 test (47.84747847478475%) started, 424 in queue, 32 running] Running Test symm_disulfidize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/symm_disulfidize/command.sh Finished hybridization in 55 seconds [~ 390 test (47.97047970479705%) started, 423 in queue, 32 running] Running Test splice_out_H1_H2_shorter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_H1_H2_shorter/command.sh Finished relax_w_allatom_cst in 72 seconds [~ 391 test (48.09348093480935%) started, 422 in queue, 32 running] Running Test splice_out_H1_H2_same ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_H1_H2_same/command.sh Finished swm_build_full_model in 14 seconds [~ 392 test (48.21648216482165%) started, 421 in queue, 32 running] Running Test fast_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fast_relax/command.sh Finished secondary_structure_output in 39 seconds [~ 393 test (48.33948339483395%) started, 420 in queue, 32 running] Running Test enzdes ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/enzdes/command.sh Finished flexpepdock in 112 seconds [~ 394 test (48.46248462484625%) started, 419 in queue, 32 running] Running Test batch_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/batch_relax/command.sh Finished splice_out_L1_L2_shorter in 23 seconds [~ 395 test (48.58548585485855%) started, 418 in queue, 32 running] Running Test kinemage_grid_output ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/kinemage_grid_output/command.sh Finished glycan_relax in 100 seconds [~ 396 test (48.708487084870846%) started, 417 in queue, 32 running] Running Test remodel_helical_repeat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/remodel_helical_repeat/command.sh Finished mp_symdock in 45 seconds [~ 397 test (48.831488314883146%) started, 416 in queue, 32 running] Running Test threefold_symm_peptide_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/threefold_symm_peptide_design/command.sh Finished generate_6Dloopclose in 40 seconds [~ 398 test (48.95448954489545%) started, 415 in queue, 32 running] Running Test rna_denovo_RNP_low_res ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_RNP_low_res/command.sh Finished test1_benchmark in 100 seconds [~ 399 test (49.07749077490775%) started, 414 in queue, 32 running] Running Test KIC_with_fragments ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/KIC_with_fragments/command.sh Finished PDB_diagnostic in 19 seconds [~ 400 test (49.20049200492005%) started, 413 in queue, 32 running] Running Test splice_out_L1_L2_same ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_L1_L2_same/command.sh Finished supercharge in 81 seconds [~ 401 test (49.32349323493235%) started, 412 in queue, 32 running] Running Test hshash_utils ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hshash_utils/command.sh Finished hts_io in 63 seconds [~ 402 test (49.44649446494465%) started, 411 in queue, 32 running] Finished rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation in 56 seconds [~ 402 test (49.44649446494465%) started, 411 in queue, 31 running] Running Test ppi_v3_suiteE ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppi_v3_suiteE/command.sh Running Test thermal_sampler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/thermal_sampler/command.sh Finished range_relax_w_cst in 51 seconds [~ 404 test (49.69249692496925%) started, 409 in queue, 32 running] Running Test AlterSpecDisruption ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/AlterSpecDisruption/command.sh Finished match_1n9l in 31 seconds [~ 405 test (49.81549815498155%) started, 408 in queue, 32 running] Running Test ppi_v3_suiteA ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppi_v3_suiteA/command.sh Finished ligand_dock_script in 53 seconds [~ 406 test (49.93849938499385%) started, 407 in queue, 32 running] Finished splice_out_H1_H2_shorter in 27 seconds [~ 406 test (49.93849938499385%) started, 407 in queue, 31 running] Running Test dock_with_hotspot_place_simultaneously ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/dock_with_hotspot_place_simultaneously/command.sh Running Test docking_ensemble ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_ensemble/command.sh Finished splice_out_H1_H2_longer in 36 seconds [~ 408 test (50.18450184501845%) started, 405 in queue, 32 running] Running Test discontinuous_sewing_hasher ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/discontinuous_sewing_hasher/command.sh Finished discontinuous_sewing_hasher in 2 seconds [~ 409 test (50.30750307503075%) started, 404 in queue, 32 running] Running Test swm_rna_move_inside_helix_by_jump ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_move_inside_helix_by_jump/command.sh Finished swa_protein_prepack in 62 seconds [~ 410 test (50.43050430504305%) started, 403 in queue, 32 running] Running Test pmut_scan ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pmut_scan/command.sh Finished hshash_utils in 12 seconds [~ 411 test (50.55350553505535%) started, 402 in queue, 32 running] Running Test disulfidize_beta_cys ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/disulfidize_beta_cys/command.sh Finished splice_out_H1_H2_same in 31 seconds [~ 412 test (50.67650676506765%) started, 401 in queue, 32 running] Running Test swm_l_rna ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_l_rna/command.sh Finished ppi_v3_suiteB in 47 seconds [~ 413 test (50.79950799507995%) started, 400 in queue, 32 running] Running Test rna_puzzle11_H2H3H4_run3_connectU40 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_puzzle11_H2H3H4_run3_connectU40/command.sh Finished UBQ_E2_thioester_extra_bodies in 44 seconds [~ 414 test (50.92250922509225%) started, 399 in queue, 32 running] Running Test mp_find_interface ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_find_interface/command.sh Finished jd2test_mmCIFin_PDBout in 83 seconds [~ 415 test (51.04551045510455%) started, 398 in queue, 32 running] Running Test hotspot_graft ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hotspot_graft/command.sh Finished ligand_database_io in 60 seconds [~ 416 test (51.168511685116854%) started, 397 in queue, 32 running] Running Test zinc_heterodimer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/zinc_heterodimer/command.sh Finished jd2test_mmCIFIO in 82 seconds [~ 417 test (51.291512915129154%) started, 396 in queue, 32 running] Running Test rna_denovo_RNP_refine_native ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_RNP_refine_native/command.sh Finished mp_relax in 47 seconds [~ 418 test (51.41451414514145%) started, 395 in queue, 32 running] Running Test docking_local_refine ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_local_refine/command.sh Finished kinemage_grid_output in 31 seconds [~ 419 test (51.53751537515375%) started, 394 in queue, 32 running] Running Test beta_strand_homodimer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/beta_strand_homodimer/command.sh Finished sdf_reader in 50 seconds [~ 420 test (51.66051660516605%) started, 393 in queue, 32 running] Running Test simple_cycpep_predict_cispro ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_cispro/command.sh Finished remodel_disulfides_rosettascripts in 57 seconds [~ 421 test (51.78351783517835%) started, 392 in queue, 32 running] Finished threefold_symm_peptide_design in 28 seconds [~ 421 test (51.78351783517835%) started, 392 in queue, 31 running] Running Test TryDisulfPermutations ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/TryDisulfPermutations/command.sh Running Test genkic_rama_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_rama_filter/command.sh Finished thermal_sampler in 20 seconds [~ 423 test (52.02952029520295%) started, 390 in queue, 32 running] Running Test KIC_vicinity ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/KIC_vicinity/command.sh Finished bundlegridsampler_epsilon in 47 seconds [~ 424 test (52.15252152521525%) started, 389 in queue, 32 running] Running Test task_selector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/task_selector/command.sh Finished splice_out_L1_L2_same in 26 seconds [~ 425 test (52.275522755227556%) started, 388 in queue, 32 running] Running Test swm_beta_peptide_loop ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_beta_peptide_loop/command.sh Finished enzdes in 44 seconds [~ 426 test (52.398523985239855%) started, 387 in queue, 32 running] Running Test docking_site_constraints ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_site_constraints/command.sh Finished rna_denovo_RNP_low_res in 38 seconds [~ 427 test (52.521525215252154%) started, 386 in queue, 32 running] Running Test splice_out_L1_L2_longer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_L1_L2_longer/command.sh Finished dock_with_hotspot_place_simultaneously in 27 seconds [~ 428 test (52.644526445264454%) started, 385 in queue, 32 running] Running Test rotamer_probability ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rotamer_probability/command.sh Finished symm_disulfidize in 55 seconds [~ 429 test (52.76752767527675%) started, 384 in queue, 32 running] Running Test rna_farfar_block_stack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_farfar_block_stack/command.sh Finished ppi_v3_suiteE in 37 seconds [~ 430 test (52.89052890528905%) started, 383 in queue, 32 running] Finished rna_puzzle11_H2H3H4_run3_connectU40 in 22 seconds [~ 430 test (52.89052890528905%) started, 383 in queue, 31 running] Running Test ligand_dock_7cpa ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_dock_7cpa/command.sh Running Test hbs_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbs_design/command.sh Finished genkic_rama_filter in 18 seconds [~ 432 test (53.13653136531365%) started, 381 in queue, 32 running] Running Test bundlereporter_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlereporter_filter/command.sh Finished remodel_helical_repeat in 51 seconds [~ 433 test (53.25953259532595%) started, 380 in queue, 32 running] Running Test AnchoredDesign ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/AnchoredDesign/command.sh Finished swm_rna_move_inside_helix_by_jump in 31 seconds [~ 434 test (53.38253382533826%) started, 379 in queue, 32 running] Running Test simple_cycpep_predict_symm_gly ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_symm_gly/command.sh Finished ppi_v3_suiteA in 37 seconds [~ 435 test (53.505535055350556%) started, 378 in queue, 32 running] Running Test ppi_v3_suiteG ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppi_v3_suiteG/command.sh Finished KIC_with_fragments in 50 seconds [~ 436 test (53.628536285362856%) started, 377 in queue, 32 running] Running Test swm_rna_singleloop ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_singleloop/command.sh Finished fast_relax in 60 seconds [~ 437 test (53.751537515375155%) started, 376 in queue, 32 running] Running Test swa_protein_build_at_Nterminus ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_protein_build_at_Nterminus/command.sh Finished batch_relax in 56 seconds [~ 438 test (53.874538745387454%) started, 375 in queue, 32 running] Running Test ppi_v3_suiteD ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppi_v3_suiteD/command.sh Finished simple_cycpep_predict_cispro in 27 seconds [~ 439 test (53.997539975399754%) started, 374 in queue, 32 running] Running Test bundlegridsampler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler/command.sh Finished swm_beta_peptide_loop in 25 seconds [~ 440 test (54.12054120541205%) started, 373 in queue, 32 running] Running Test simple_cycpep_predict_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_design/command.sh Finished KIC_vicinity in 26 seconds [~ 441 test (54.24354243542435%) started, 372 in queue, 32 running] Running Test rs_flexbbmoves ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rs_flexbbmoves/command.sh Finished task_selector in 32 seconds [~ 442 test (54.36654366543665%) started, 371 in queue, 32 running] Running Test swm_protein_loop_sampler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_protein_loop_sampler/command.sh Finished rna_denovo_RNP_refine_native in 37 seconds [~ 443 test (54.48954489544895%) started, 370 in queue, 32 running] Running Test peptiderive ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/peptiderive/command.sh Finished disulfidize_beta_cys in 45 seconds [~ 444 test (54.61254612546126%) started, 369 in queue, 32 running] Running Test oop_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/oop_design/command.sh Finished mp_find_interface in 42 seconds [~ 445 test (54.73554735547356%) started, 368 in queue, 32 running] Running Test kinematic_looprelax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/kinematic_looprelax/command.sh Finished splice_out_L1_L2_longer in 28 seconds [~ 446 test (54.858548585485856%) started, 367 in queue, 32 running] Running Test dock_glycans ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/dock_glycans/command.sh Finished hotspot_graft in 42 seconds [~ 447 test (54.981549815498155%) started, 366 in queue, 32 running] Running Test bundlegridsampler_design_nstruct_mode ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_design_nstruct_mode/command.sh Finished TryDisulfPermutations in 42 seconds [~ 448 test (55.104551045510455%) started, 365 in queue, 32 running] Running Test backrub_pilot ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/backrub_pilot/command.sh Finished docking_site_constraints in 36 seconds [~ 449 test (55.227552275522754%) started, 364 in queue, 32 running] Running Test Enzrevert_xml ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/Enzrevert_xml/command.sh Finished zinc_heterodimer in 47 seconds [~ 450 test (55.35055350553505%) started, 363 in queue, 32 running] Running Test KIC_refine ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/KIC_refine/command.sh Finished swm_l_rna in 54 seconds [~ 451 test (55.47355473554735%) started, 362 in queue, 32 running] Running Test next_generation_KIC ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/next_generation_KIC/command.sh Finished ligand_dock_7cpa in 29 seconds [~ 452 test (55.59655596555965%) started, 361 in queue, 32 running] Running Test simple_cycpep_predict_symmetric_sampling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_symmetric_sampling/command.sh Finished docking_local_refine in 48 seconds [~ 453 test (55.71955719557196%) started, 360 in queue, 32 running] Running Test rosie_ligand_docking ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rosie_ligand_docking/command.sh Finished pmut_scan in 56 seconds [~ 454 test (55.84255842558426%) started, 359 in queue, 32 running] Finished rotamer_probability in 33 seconds [~ 454 test (55.84255842558426%) started, 359 in queue, 31 running] Running Test rna_denovo_bps ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_bps/command.sh Running Test features ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/features/command.sh Finished rna_farfar_block_stack in 33 seconds [~ 456 test (56.08856088560886%) started, 357 in queue, 32 running] Finished simple_cycpep_predict_symm_gly in 28 seconds [~ 456 test (56.08856088560886%) started, 357 in queue, 31 running] Running Test cycpep_symmetry_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cycpep_symmetry_filter/command.sh Running Test backrub_interface_ddG ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/backrub_interface_ddG/command.sh Finished AlterSpecDisruption in 66 seconds [~ 458 test (56.334563345633455%) started, 355 in queue, 32 running] Running Test simple_hbondstoatom ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_hbondstoatom/command.sh Finished simple_cycpep_predict_design in 23 seconds [~ 459 test (56.457564575645755%) started, 354 in queue, 32 running] Running Test inv_kin_lig_loop_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/inv_kin_lig_loop_design/command.sh Finished ppi_v3_suiteG in 30 seconds [~ 460 test (56.580565805658054%) started, 353 in queue, 32 running] Running Test hbonds_sp2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbonds_sp2/command.sh Finished swm_rna_singleloop in 29 seconds [~ 461 test (56.70356703567035%) started, 352 in queue, 32 running] Running Test hbonds ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbonds/command.sh Finished swa_protein_build_at_Nterminus in 30 seconds [~ 462 test (56.82656826568266%) started, 351 in queue, 32 running] Running Test fixbb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fixbb/command.sh Finished AnchoredDesign in 35 seconds [~ 463 test (56.94956949569496%) started, 350 in queue, 32 running] Running Test entropy_correction ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/entropy_correction/command.sh Finished rna_denovo_bps in 6 seconds [~ 464 test (57.07257072570726%) started, 349 in queue, 32 running] Running Test bundlegridsampler_z1_offset ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_z1_offset/command.sh Finished ppi_v3_suiteD in 30 seconds [~ 465 test (57.19557195571956%) started, 348 in queue, 32 running] Running Test bundlegridsampler_z0_offset ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_z0_offset/command.sh Finished rs_flexbbmoves in 30 seconds [~ 466 test (57.31857318573186%) started, 347 in queue, 32 running] Running Test rotamer_recovery ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rotamer_recovery/command.sh Finished swm_protein_loop_sampler in 25 seconds [~ 467 test (57.44157441574416%) started, 346 in queue, 32 running] Finished simple_cycpep_predict_symmetric_sampling in 12 seconds [~ 467 test (57.44157441574416%) started, 346 in queue, 31 running] Running Test rna_assemble ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_assemble/command.sh Running Test place_simultaneously ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/place_simultaneously/command.sh Finished hbs_design in 42 seconds [~ 469 test (57.687576875768755%) started, 344 in queue, 32 running] Running Test doug_dock_design_min_mod2_cal_cal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/doug_dock_design_min_mod2_cal_cal/command.sh Finished bundlereporter_filter in 41 seconds [~ 470 test (57.810578105781055%) started, 343 in queue, 32 running] Running Test docking_full_protocol ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_full_protocol/command.sh Finished bundlegridsampler in 34 seconds [~ 471 test (57.93357933579336%) started, 342 in queue, 32 running] Running Test UBQ_E2_thioester ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/UBQ_E2_thioester/command.sh Finished beta_strand_homodimer in 63 seconds [~ 472 test (58.05658056580566%) started, 341 in queue, 32 running] Running Test symm_rotamer_boltzmann ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/symm_rotamer_boltzmann/command.sh Finished cyclization in 178 seconds [~ 473 test (58.17958179581796%) started, 340 in queue, 32 running] Running Test splice_out_H3_same ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_H3_same/command.sh Finished docking_ensemble in 84 seconds [~ 474 test (58.30258302583026%) started, 339 in queue, 32 running] Running Test membrane_abinitio ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/membrane_abinitio/command.sh Finished bundlegridsampler_design_nstruct_mode in 31 seconds [~ 475 test (58.42558425584256%) started, 338 in queue, 32 running] Running Test docking_distance_constraints ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_distance_constraints/command.sh Finished KIC_refine in 27 seconds [~ 476 test (58.54858548585486%) started, 337 in queue, 32 running] Running Test swm_rna_protonated_adenosine ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_protonated_adenosine/command.sh Finished antibody_H3 in 190 seconds [~ 477 test (58.67158671586716%) started, 336 in queue, 32 running] Running Test splice_out_L3_same ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_L3_same/command.sh Finished hbonds_sp2 in 21 seconds [~ 478 test (58.79458794587946%) started, 335 in queue, 32 running] Running Test pepspec ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pepspec/command.sh Finished rotamer_recovery in 16 seconds [~ 479 test (58.917589175891756%) started, 334 in queue, 32 running] Running Test loop_modeling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/loop_modeling/command.sh Finished Enzrevert_xml in 30 seconds [~ 480 test (59.04059040590406%) started, 333 in queue, 32 running] Finished backrub_interface_ddG in 25 seconds [~ 480 test (59.04059040590406%) started, 333 in queue, 31 running] Running Test ligand_motif_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_motif_design/command.sh Running Test bin_initialization ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bin_initialization/command.sh Finished dock_glycans in 35 seconds [~ 482 test (59.28659286592866%) started, 331 in queue, 32 running] Running Test torsion_restricted_sampling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/torsion_restricted_sampling/command.sh Finished rna_assemble in 15 seconds [~ 483 test (59.40959409594096%) started, 330 in queue, 32 running] Running Test swm_protein_move_inside_helix_by_bond ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_protein_move_inside_helix_by_bond/command.sh Finished backrub_pilot in 33 seconds [~ 484 test (59.53259532595326%) started, 329 in queue, 32 running] Finished inv_kin_lig_loop_design in 24 seconds [~ 484 test (59.53259532595326%) started, 329 in queue, 31 running] Running Test sequence_profile_constraints ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sequence_profile_constraints/command.sh Running Test rosetta_scripts_include ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rosetta_scripts_include/command.sh Finished kinematic_looprelax in 37 seconds [~ 486 test (59.77859778597786%) started, 327 in queue, 32 running] Running Test rna_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_design/command.sh Finished oop_design in 38 seconds [~ 487 test (59.90159901599016%) started, 326 in queue, 32 running] Running Test perturb_helical_bundle ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/perturb_helical_bundle/command.sh Finished simple_hbondstoatom in 27 seconds [~ 488 test (60.02460024600246%) started, 325 in queue, 32 running] Running Test helical_bundle_nonideal ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helical_bundle_nonideal/command.sh Finished hbonds in 24 seconds [~ 489 test (60.14760147601476%) started, 324 in queue, 32 running] Running Test swm_rna_nickedhelix ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_nickedhelix/command.sh Finished rosie_ligand_docking in 30 seconds [~ 490 test (60.27060270602706%) started, 323 in queue, 32 running] Running Test mf_fixbb_des ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mf_fixbb_des/command.sh Finished cycpep_symmetry_filter in 31 seconds [~ 491 test (60.39360393603936%) started, 322 in queue, 32 running] Running Test match_xml ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/match_xml/command.sh Finished bundlegridsampler_z1_offset in 26 seconds [~ 492 test (60.51660516605166%) started, 321 in queue, 32 running] Running Test genkic_lowmemory_mode ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_lowmemory_mode/command.sh Finished bundlegridsampler_z0_offset in 26 seconds [~ 493 test (60.63960639606396%) started, 320 in queue, 32 running] Running Test flexpepdock_abinitio ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/flexpepdock_abinitio/command.sh Finished features in 33 seconds [~ 494 test (60.76260762607626%) started, 319 in queue, 32 running] Running Test features_parallel ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/features_parallel/command.sh Finished splice_out_H3_same in 20 seconds [~ 495 test (60.88560885608856%) started, 318 in queue, 32 running] Running Test swa_rna_gagu_15_combine_long_loop_sampling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_15_combine_long_loop_sampling/command.sh Finished place_simultaneously in 26 seconds [~ 496 test (61.00861008610086%) started, 317 in queue, 32 running] Running Test splice_out_H3_shorter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_H3_shorter/command.sh Finished swm_rna_protonated_adenosine in 15 seconds [~ 497 test (61.13161131611316%) started, 316 in queue, 32 running] Running Test splice_out_H3_longer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_H3_longer/command.sh Finished doug_dock_design_min_mod2_cal_cal in 28 seconds [~ 498 test (61.254612546125465%) started, 315 in queue, 32 running] Running Test residue_energy_breakdown ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/residue_energy_breakdown/command.sh Finished docking_full_protocol in 28 seconds [~ 499 test (61.377613776137764%) started, 314 in queue, 32 running] Finished swm_rna_nickedhelix in 12 seconds [~ 499 test (61.377613776137764%) started, 314 in queue, 31 running] Running Test readin_dna_rna_protein ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/readin_dna_rna_protein/command.sh Running Test fuzzy ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fuzzy/command.sh Finished rna_design in 16 seconds [~ 501 test (61.62361623616236%) started, 312 in queue, 32 running] Running Test docking_ensemble_prepack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_ensemble_prepack/command.sh Finished membrane_abinitio in 23 seconds [~ 502 test (61.74661746617466%) started, 311 in queue, 32 running] Running Test bundlegridsampler_multirepeat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_multirepeat/command.sh Finished swm_protein_move_inside_helix_by_bond in 18 seconds [~ 503 test (61.86961869618696%) started, 310 in queue, 32 running] Running Test ThreadingInputter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ThreadingInputter/command.sh Finished next_generation_KIC in 48 seconds [~ 504 test (61.99261992619926%) started, 309 in queue, 32 running] Running Test score12_docking ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/score12_docking/command.sh Finished entropy_correction in 41 seconds [~ 505 test (62.11562115621156%) started, 308 in queue, 32 running] Running Test rosetta_scripts_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rosetta_scripts_setup/command.sh Finished symm_rotamer_boltzmann in 34 seconds [~ 506 test (62.23862238622386%) started, 307 in queue, 32 running] Running Test pocket_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pocket_relax/command.sh Finished pepspec in 23 seconds [~ 507 test (62.361623616236166%) started, 306 in queue, 32 running] Running Test mp_dock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_dock/command.sh Finished loop_modeling in 23 seconds [~ 508 test (62.484624846248465%) started, 305 in queue, 32 running] Running Test bundlegridsampler_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bundlegridsampler_design/command.sh Finished fixbb in 43 seconds [~ 509 test (62.607626076260765%) started, 304 in queue, 32 running] Running Test UBQ_Gp_LYX-Cterm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/UBQ_Gp_LYX-Cterm/command.sh Finished UBQ_E2_thioester in 36 seconds [~ 510 test (62.730627306273064%) started, 303 in queue, 32 running] Finished bin_initialization in 24 seconds [~ 510 test (62.730627306273064%) started, 303 in queue, 31 running] Running Test LayerDesign ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/LayerDesign/command.sh Running Test swa_protein_build_at_Cterminus ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_protein_build_at_Cterminus/command.sh Finished ligand_motif_design in 24 seconds [~ 512 test (62.97662976629766%) started, 301 in queue, 32 running] Running Test jd2test_PDBin_mmCIFout_extra_data_separate ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/jd2test_PDBin_mmCIFout_extra_data_separate/command.sh Finished splice_out_L3_same in 27 seconds [~ 513 test (63.09963099630996%) started, 300 in queue, 32 running] Finished mf_fixbb_des in 21 seconds [~ 513 test (63.09963099630996%) started, 300 in queue, 31 running] Running Test jd2test_PDBin_mmCIFout ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/jd2test_PDBin_mmCIFout/command.sh Running Test jd2test_PDBIO ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/jd2test_PDBIO/command.sh Finished torsion_restricted_sampling in 25 seconds [~ 515 test (63.34563345633456%) started, 298 in queue, 32 running] Running Test density_refine ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/density_refine/command.sh Finished swa_rna_gagu_15_combine_long_loop_sampling in 15 seconds [~ 516 test (63.46863468634686%) started, 297 in queue, 32 running] Running Test add_constraints_to_current_conformation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/add_constraints_to_current_conformation/command.sh Finished match_xml in 20 seconds [~ 517 test (63.59163591635917%) started, 296 in queue, 32 running] Running Test LayerSelector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/LayerSelector/command.sh Finished sequence_profile_constraints in 25 seconds [~ 518 test (63.714637146371466%) started, 295 in queue, 32 running] Running Test FloppyTail ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/FloppyTail/command.sh Finished rosetta_scripts_include in 27 seconds [~ 519 test (63.837638376383765%) started, 294 in queue, 32 running] Running Test threefoldlinkermover_tbmb_symmetric ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/threefoldlinkermover_tbmb_symmetric/command.sh Finished perturb_helical_bundle in 27 seconds [~ 520 test (63.960639606396064%) started, 293 in queue, 32 running] Finished helical_bundle_nonideal in 26 seconds [~ 520 test (63.960639606396064%) started, 293 in queue, 31 running] Running Test swm_rna_loop_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_loop_design/command.sh Running Test swm_rna_fourwayjunction ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_fourwayjunction/command.sh Finished splice_out_H3_shorter in 17 seconds [~ 522 test (64.20664206642067%) started, 291 in queue, 32 running] Running Test rna_puzzle6_j67_into_p6p7rigidbody_thread1 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_puzzle6_j67_into_p6p7rigidbody_thread1/command.sh Finished readin_dna_rna_protein in 16 seconds [~ 523 test (64.32964329643296%) started, 290 in queue, 32 running] Running Test posttranslationalmod_io ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/posttranslationalmod_io/command.sh Finished fuzzy in 17 seconds [~ 524 test (64.45264452644527%) started, 289 in queue, 32 running] Running Test motif_score_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/motif_score_filter/command.sh Finished genkic_lowmemory_mode in 27 seconds [~ 525 test (64.57564575645756%) started, 288 in queue, 32 running] Running Test cluster_alns ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cluster_alns/command.sh Finished docking_distance_constraints in 37 seconds [~ 526 test (64.69864698646987%) started, 287 in queue, 32 running] Running Test backrub ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/backrub/command.sh Finished mp_dock in 13 seconds [~ 527 test (64.82164821648216%) started, 286 in queue, 32 running] Running Test antibody_graft ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/antibody_graft/command.sh Finished flexpepdock_abinitio in 30 seconds [~ 528 test (64.94464944649447%) started, 285 in queue, 32 running] Running Test antibody_H3_camelid ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/antibody_H3_camelid/command.sh Finished swm_rna_loop_design in 9 seconds [~ 529 test (65.06765067650676%) started, 284 in queue, 32 running] Running Test score_only_silence ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/score_only_silence/command.sh Finished rosetta_scripts_setup in 16 seconds [~ 530 test (65.19065190651907%) started, 283 in queue, 32 running] Running Test mf_flexbb_sc ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mf_flexbb_sc/command.sh Finished bundlegridsampler_multirepeat in 21 seconds [~ 531 test (65.31365313653137%) started, 282 in queue, 32 running] Finished ThreadingInputter in 20 seconds [~ 531 test (65.31365313653137%) started, 282 in queue, 31 running] Running Test UBQ_Gp_CYD-CYD ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/UBQ_Gp_CYD-CYD/command.sh Running Test splice_out_L3_longer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_L3_longer/command.sh Finished rna_puzzle6_j67_into_p6p7rigidbody_thread1 in 12 seconds [~ 533 test (65.55965559655597%) started, 280 in queue, 32 running] Running Test simple_dna_test ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_dna_test/command.sh Finished FloppyTail in 16 seconds [~ 534 test (65.68265682656826%) started, 279 in queue, 32 running] Running Test molfile_to_params ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/molfile_to_params/command.sh Finished LayerDesign in 18 seconds [~ 535 test (65.80565805658057%) started, 278 in queue, 32 running] Running Test continuous_sewing_hasher ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/continuous_sewing_hasher/command.sh Finished swa_protein_build_at_Cterminus in 19 seconds [~ 536 test (65.92865928659286%) started, 277 in queue, 32 running] Running Test centroid_from_fullatom ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/centroid_from_fullatom/command.sh Finished swm_rna_fourwayjunction in 14 seconds [~ 537 test (66.05166051660517%) started, 276 in queue, 32 running] Running Test ReadResfile_with_selector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ReadResfile_with_selector/command.sh Finished features_parallel in 37 seconds [~ 538 test (66.17466174661746%) started, 275 in queue, 32 running] Finished threefoldlinkermover_tbmb_symmetric in 15 seconds [~ 538 test (66.17466174661746%) started, 275 in queue, 31 running] Running Test AnchoredPDBCreator ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/AnchoredPDBCreator/command.sh Running Test threefoldlinkermover_tbmb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/threefoldlinkermover_tbmb/command.sh Finished continuous_sewing_hasher in 1 seconds [~ 540 test (66.42066420664207%) started, 273 in queue, 32 running] Running Test swa_rna_gagu_13_chunk_combination_and_closure ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_13_chunk_combination_and_closure/command.sh Finished score12_docking in 24 seconds [~ 541 test (66.54366543665436%) started, 272 in queue, 32 running] Running Test sequence_recovery ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sequence_recovery/command.sh Finished bundlegridsampler_design in 22 seconds [~ 542 test (66.66666666666667%) started, 271 in queue, 32 running] Finished add_constraints_to_current_conformation in 20 seconds [~ 542 test (66.66666666666667%) started, 271 in queue, 31 running] Running Test genkic_bin_perturbing ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_bin_perturbing/command.sh Running Test symmetric_cycpep_align_and_symmetrize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/symmetric_cycpep_align_and_symmetrize/command.sh Finished LayerSelector in 21 seconds [~ 544 test (66.91266912669127%) started, 269 in queue, 32 running] Running Test splice_out_L3_shorter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/splice_out_L3_shorter/command.sh Finished pocket_relax in 25 seconds [~ 545 test (67.03567035670356%) started, 268 in queue, 32 running] Running Test ppk ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ppk/command.sh Finished cluster_alns in 15 seconds [~ 546 test (67.15867158671587%) started, 267 in queue, 32 running] Running Test mp_symmetry_load ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_symmetry_load/command.sh Finished jd2test_PDBin_mmCIFout_extra_data_separate in 23 seconds [~ 547 test (67.28167281672816%) started, 266 in queue, 32 running] Running Test ligand_dock_grid ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ligand_dock_grid/command.sh Finished density_refine in 23 seconds [~ 548 test (67.40467404674047%) started, 265 in queue, 32 running] Running Test rollmover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rollmover/command.sh Finished jd2test_PDBIO in 23 seconds [~ 549 test (67.52767527675277%) started, 264 in queue, 32 running] Running Test oop_dock_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/oop_dock_design/command.sh Finished UBQ_Gp_LYX-Cterm in 25 seconds [~ 550 test (67.65067650676507%) started, 263 in queue, 32 running] Finished jd2test_PDBin_mmCIFout in 24 seconds [~ 550 test (67.65067650676507%) started, 263 in queue, 31 running] Running Test metalloprotein_abrelax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/metalloprotein_abrelax/command.sh Running Test backbonegridsampler_nstruct_mode ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/backbonegridsampler_nstruct_mode/command.sh Finished posttranslationalmod_io in 19 seconds [~ 552 test (67.89667896678966%) started, 261 in queue, 32 running] Running Test backbonegridsampler_multiresidue ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/backbonegridsampler_multiresidue/command.sh Finished motif_score_filter in 20 seconds [~ 553 test (68.01968019680197%) started, 260 in queue, 32 running] Finished mf_flexbb_sc in 15 seconds [~ 553 test (68.01968019680197%) started, 260 in queue, 31 running] Running Test LayerDesign_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/LayerDesign_symm/command.sh Running Test swm_rna_move_inside_helix_by_bond ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_move_inside_helix_by_bond/command.sh Finished antibody_graft in 18 seconds [~ 555 test (68.26568265682657%) started, 258 in queue, 32 running] Running Test startfrom_file ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/startfrom_file/command.sh Finished splice_out_H3_longer in 44 seconds [~ 556 test (68.38868388683886%) started, 257 in queue, 32 running] Running Test simple_cycpep_predict_nmethyl ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/simple_cycpep_predict_nmethyl/command.sh Finished molfile_to_params in 16 seconds [~ 557 test (68.51168511685117%) started, 256 in queue, 32 running] Running Test perturb_helical_bundle_z_offset ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/perturb_helical_bundle_z_offset/command.sh Finished score_only_silence in 21 seconds [~ 558 test (68.63468634686348%) started, 255 in queue, 32 running] Finished swa_rna_gagu_13_chunk_combination_and_closure in 15 seconds [~ 558 test (68.63468634686348%) started, 255 in queue, 31 running] Running Test perturb_helical_bundle_epsilon ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/perturb_helical_bundle_epsilon/command.sh Running Test mp_mutate_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_mutate_relax/command.sh Finished threefoldlinkermover_tbmb in 15 seconds [~ 560 test (68.88068880688807%) started, 253 in queue, 32 running] Running Test minimize_with_elec_dens ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/minimize_with_elec_dens/command.sh Finished simple_dna_test in 17 seconds [~ 561 test (69.00369003690037%) started, 252 in queue, 32 running] Running Test metropolis_hastings ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/metropolis_hastings/command.sh Finished sequence_recovery in 15 seconds [~ 562 test (69.12669126691267%) started, 251 in queue, 32 running] Finished genkic_bin_perturbing in 14 seconds [~ 562 test (69.12669126691267%) started, 251 in queue, 31 running] Running Test fold_cst_new ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fold_cst_new/command.sh Running Test favor_native_residue ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/favor_native_residue/command.sh Finished UBQ_Gp_CYD-CYD in 20 seconds [~ 564 test (69.37269372693727%) started, 249 in queue, 32 running] Running Test broker ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/broker/command.sh Finished symmetric_cycpep_align_and_symmetrize in 15 seconds [~ 565 test (69.49569495694956%) started, 248 in queue, 32 running] Running Test bin_perturbation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/bin_perturbation/command.sh Finished ReadResfile_with_selector in 18 seconds [~ 566 test (69.61869618696187%) started, 247 in queue, 32 running] Running Test RBOut ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/RBOut/command.sh Finished mp_symmetry_load in 13 seconds [~ 567 test (69.74169741697418%) started, 246 in queue, 32 running] Running Test symmetry_multicomponent ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/symmetry_multicomponent/command.sh Finished AnchoredPDBCreator in 18 seconds [~ 568 test (69.86469864698647%) started, 245 in queue, 32 running] Running Test symmetrical_residue_selector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/symmetrical_residue_selector/command.sh Finished centroid_from_fullatom in 21 seconds [~ 569 test (69.98769987699878%) started, 244 in queue, 32 running] Finished ppk in 16 seconds [~ 569 test (69.98769987699878%) started, 244 in queue, 31 running] Running Test swm_protein_move_inside_coiledcoil_by_bond ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_protein_move_inside_coiledcoil_by_bond/command.sh Running Test swa_rna_gagu_18_rebuild_bulge ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_18_rebuild_bulge/command.sh Finished residue_energy_breakdown in 51 seconds [~ 571 test (70.23370233702337%) started, 242 in queue, 32 running] Finished metalloprotein_abrelax in 16 seconds [~ 571 test (70.23370233702337%) started, 242 in queue, 31 running] Running Test swa_rna_gagu_10_prepend_and_ccd_close ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_10_prepend_and_ccd_close/command.sh Running Test smallmover_resselector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/smallmover_resselector/command.sh Finished swm_rna_move_inside_helix_by_bond in 12 seconds [~ 573 test (70.47970479704797%) started, 240 in queue, 32 running] Running Test rna_motif ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_motif/command.sh Finished simple_cycpep_predict_nmethyl in 8 seconds [~ 574 test (70.60270602706026%) started, 239 in queue, 32 running] Running Test repack_with_elec_dens ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/repack_with_elec_dens/command.sh Finished backbonegridsampler_nstruct_mode in 17 seconds [~ 575 test (70.72570725707257%) started, 238 in queue, 32 running] Running Test rama_mutation_selector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rama_mutation_selector/command.sh Finished backbonegridsampler_multiresidue in 17 seconds [~ 576 test (70.84870848708488%) started, 237 in queue, 32 running] Finished rollmover in 18 seconds [~ 577 test (70.97170971709717%) started, 236 in queue, 32 running] Running Test mp_range_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_range_relax/command.sh Running Test min_pack_min ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/min_pack_min/command.sh Finished ligand_dock_grid in 19 seconds [~ 578 test (71.09471094710948%) started, 235 in queue, 32 running] Running Test make_symmdef_file ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/make_symmdef_file/command.sh Finished splice_out_L3_shorter in 22 seconds [~ 579 test (71.21771217712177%) started, 234 in queue, 32 running] Running Test genkic_ramaprepro_sampling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_ramaprepro_sampling/command.sh Finished LayerDesign_symm in 17 seconds [~ 580 test (71.34071340713407%) started, 233 in queue, 32 running] Running Test ddG_scan ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ddG_scan/command.sh Finished splice_out_L3_longer in 31 seconds [~ 581 test (71.46371463714637%) started, 232 in queue, 32 running] Running Test UnsatSelector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/UnsatSelector/command.sh Finished mp_mutate_relax in 12 seconds [~ 582 test (71.58671586715867%) started, 231 in queue, 32 running] Running Test PeptideCyclizeMover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/PeptideCyclizeMover/command.sh Finished startfrom_file in 19 seconds [~ 583 test (71.70971709717097%) started, 230 in queue, 32 running] Running Test symmetric_docking ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/symmetric_docking/command.sh Finished fold_cst_new in 16 seconds [~ 584 test (71.83271832718327%) started, 229 in queue, 32 running] Running Test swm_protein_CCDmove ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_protein_CCDmove/command.sh Finished perturb_helical_bundle_z_offset in 18 seconds [~ 585 test (71.95571955719558%) started, 228 in queue, 32 running] Running Test swa_rna_gagu_23_append_and_kic_close ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_23_append_and_kic_close/command.sh Finished perturb_helical_bundle_epsilon in 18 seconds [~ 586 test (72.07872078720787%) started, 227 in queue, 32 running] Finished symmetrical_residue_selector in 15 seconds [~ 586 test (72.07872078720787%) started, 227 in queue, 31 running] Running Test seed_ensemble_JD2_JI ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/seed_ensemble_JD2_JI/command.sh Running Test rna_farfar_syn_chi_res ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_farfar_syn_chi_res/command.sh Finished bin_perturbation in 17 seconds [~ 588 test (72.32472324723247%) started, 225 in queue, 32 running] Running Test mf_fixbb_sc ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mf_fixbb_sc/command.sh Finished RBOut in 17 seconds [~ 589 test (72.44772447724478%) started, 224 in queue, 32 running] Running Test make_rot_lib ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/make_rot_lib/command.sh Finished swa_rna_gagu_18_rebuild_bulge in 15 seconds [~ 590 test (72.57072570725707%) started, 223 in queue, 32 running] Running Test grid_scores_features ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/grid_scores_features/command.sh Finished mp_range_relax in 13 seconds [~ 591 test (72.69372693726937%) started, 222 in queue, 32 running] Running Test density_denovo ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/density_denovo/command.sh Finished rna_motif in 15 seconds [~ 592 test (72.81672816728167%) started, 221 in queue, 32 running] Running Test carbohydrates ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/carbohydrates/command.sh Finished metropolis_hastings in 22 seconds [~ 593 test (72.93972939729397%) started, 220 in queue, 32 running] Finished swa_rna_gagu_10_prepend_and_ccd_close in 16 seconds [~ 593 test (72.93972939729397%) started, 220 in queue, 31 running] Running Test swa_rna_gagu_11_append_and_ccd_close ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_11_append_and_ccd_close/command.sh Running Test rna_denovo_base_pair_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_base_pair_setup/command.sh Finished swm_protein_move_inside_coiledcoil_by_bond in 17 seconds [~ 595 test (73.18573185731857%) started, 218 in queue, 32 running] Running Test mp_vis_emb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_vis_emb/command.sh Finished broker in 22 seconds [~ 596 test (73.30873308733088%) started, 217 in queue, 32 running] Running Test mp_score_jd2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_score_jd2/command.sh Finished peptiderive in 121 seconds [~ 597 test (73.43173431734317%) started, 216 in queue, 32 running] Finished smallmover_resselector in 18 seconds [~ 597 test (73.43173431734317%) started, 216 in queue, 31 running] Running Test mp_mutate_repack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_mutate_repack/command.sh Running Test metal_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/metal_setup/command.sh Finished minimize_with_elec_dens in 25 seconds [~ 599 test (73.67773677736777%) started, 214 in queue, 32 running] Running Test helix_from_sequence ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helix_from_sequence/command.sh Finished rama_mutation_selector in 19 seconds [~ 600 test (73.80073800738008%) started, 213 in queue, 32 running] Running Test hbnet_use_input_rot ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbnet_use_input_rot/command.sh Finished oop_dock_design in 37 seconds [~ 601 test (73.92373923739237%) started, 212 in queue, 32 running] Running Test classic_relax_1a19 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/classic_relax_1a19/command.sh Finished repack_with_elec_dens in 22 seconds [~ 602 test (74.04674046740467%) started, 211 in queue, 32 running] Running Test buried_area_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/buried_area_filter/command.sh Finished genkic_ramaprepro_sampling in 20 seconds [~ 603 test (74.16974169741698%) started, 210 in queue, 32 running] Running Test DARC_sampling_on_the_fly ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/DARC_sampling_on_the_fly/command.sh Finished mp_vis_emb in 7 seconds [~ 604 test (74.29274292742927%) started, 209 in queue, 32 running] Running Test DARC_make_ray_files ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/DARC_make_ray_files/command.sh Finished min_pack_min in 23 seconds [~ 605 test (74.41574415744158%) started, 208 in queue, 32 running] Finished mp_score_jd2 in 7 seconds [~ 605 test (74.41574415744158%) started, 208 in queue, 31 running] Running Test ConsensusLoopDesign ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ConsensusLoopDesign/command.sh Running Test write_mol_file ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/write_mol_file/command.sh Finished ddG_scan in 21 seconds [~ 607 test (74.66174661746618%) started, 206 in queue, 32 running] Running Test swa_rna_gagu_22_prepend_and_kic_close ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_22_prepend_and_kic_close/command.sh Finished UnsatSelector in 21 seconds [~ 608 test (74.78474784747847%) started, 205 in queue, 32 running] Running Test swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide/command.sh Finished PeptideCyclizeMover in 22 seconds [~ 609 test (74.90774907749078%) started, 204 in queue, 32 running] Running Test surface_docking ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/surface_docking/command.sh Finished swa_rna_gagu_23_append_and_kic_close in 17 seconds [~ 610 test (75.03075030750307%) started, 203 in queue, 32 running] Running Test stored_residue_subset ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/stored_residue_subset/command.sh Finished symmetric_docking in 21 seconds [~ 611 test (75.15375153751538%) started, 202 in queue, 32 running] Finished swm_protein_CCDmove in 18 seconds [~ 611 test (75.15375153751538%) started, 202 in queue, 31 running] Running Test rosetta_scripts_hbond_options ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rosetta_scripts_hbond_options/command.sh Running Test resource_database_locator ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/resource_database_locator/command.sh Finished favor_native_residue in 36 seconds [~ 613 test (75.39975399753997%) started, 200 in queue, 32 running] Running Test loop_creation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/loop_creation/command.sh Finished mf_fixbb_sc in 18 seconds [~ 614 test (75.52275522755228%) started, 199 in queue, 32 running] Running Test longest_continuous_polar_segment_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/longest_continuous_polar_segment_filter/command.sh Finished rna_farfar_syn_chi_res in 19 seconds [~ 615 test (75.64575645756457%) started, 198 in queue, 32 running] Finished mp_mutate_repack in 13 seconds [~ 615 test (75.64575645756457%) started, 198 in queue, 31 running] Running Test jscore ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/jscore/command.sh Running Test genkic_dihedral_copying ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_dihedral_copying/command.sh Finished DARC_sampling_on_the_fly in 8 seconds [~ 617 test (75.89175891758917%) started, 196 in queue, 32 running] Running Test density_refine_symm ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/density_refine_symm/command.sh Finished swa_rna_gagu_11_append_and_ccd_close in 17 seconds [~ 618 test (76.01476014760148%) started, 195 in queue, 32 running] Finished DARC_make_ray_files in 8 seconds [~ 618 test (76.01476014760148%) started, 195 in queue, 31 running] Running Test database_session_resource ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/database_session_resource/command.sh Running Test copy_rotamer_mover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/copy_rotamer_mover/command.sh Finished symmetry_multicomponent in 37 seconds [~ 620 test (76.26076260762608%) started, 193 in queue, 32 running] Running Test cluster ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cluster/command.sh Finished make_rot_lib in 20 seconds [~ 621 test (76.38376383763837%) started, 192 in queue, 32 running] Running Test broker_membrane ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/broker_membrane/command.sh Finished metal_setup in 17 seconds [~ 622 test (76.50676506765068%) started, 191 in queue, 32 running] Running Test InterfaceDdG ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceDdG/command.sh Finished helix_from_sequence in 16 seconds [~ 623 test (76.62976629766298%) started, 190 in queue, 32 running] Running Test zinc_homodimer_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/zinc_homodimer_design/command.sh Finished grid_scores_features in 21 seconds [~ 624 test (76.75276752767527%) started, 189 in queue, 32 running] Running Test test_computed_saxs_spectrum ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/test_computed_saxs_spectrum/command.sh Finished backrub in 68 seconds [~ 625 test (76.87576875768758%) started, 188 in queue, 32 running] Running Test symmetry_data_resource ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/symmetry_data_resource/command.sh Finished rna_denovo_base_pair_setup in 21 seconds [~ 626 test (76.99876998769987%) started, 187 in queue, 32 running] Running Test mp_transform_optimize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_transform_optimize/command.sh Finished density_denovo in 25 seconds [~ 627 test (77.12177121771218%) started, 186 in queue, 32 running] Running Test make_and_perturb_bundle_multirepeat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/make_and_perturb_bundle_multirepeat/command.sh Finished buried_area_filter in 18 seconds [~ 628 test (77.24477244772447%) started, 185 in queue, 32 running] Finished antibody_H3_camelid in 70 seconds [~ 629 test (77.36777367773678%) started, 184 in queue, 32 running] Running Test gen_apo_grids ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/gen_apo_grids/command.sh Running Test cluster_filter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cluster_filter/command.sh Finished cluster in 7 seconds [~ 630 test (77.49077490774907%) started, 183 in queue, 32 running] Running Test binselector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/binselector/command.sh Finished jscore in 10 seconds [~ 631 test (77.61377613776138%) started, 182 in queue, 32 running] Running Test abinitio ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/abinitio/command.sh Finished classic_relax_1a19 in 24 seconds [~ 632 test (77.73677736777368%) started, 181 in queue, 32 running] Running Test UBQ_E2_thioester_two_ubiquitins ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/UBQ_E2_thioester_two_ubiquitins/command.sh Finished swa_rna_gagu_22_prepend_and_kic_close in 18 seconds [~ 633 test (77.85977859778598%) started, 180 in queue, 32 running] Running Test StrandHelixGeometryFilter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/StrandHelixGeometryFilter/command.sh Finished surface_docking in 16 seconds [~ 634 test (77.98277982779828%) started, 179 in queue, 32 running] Running Test StrandCurvatureByLevels ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/StrandCurvatureByLevels/command.sh Finished swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide in 18 seconds [~ 635 test (78.10578105781057%) started, 178 in queue, 32 running] Running Test HelixBendFilter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/HelixBendFilter/command.sh Finished carbohydrates in 30 seconds [~ 636 test (78.22878228782288%) started, 177 in queue, 32 running] Finished write_mol_file in 20 seconds [~ 636 test (78.22878228782288%) started, 177 in queue, 31 running] Running Test zinc_homodimer_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/zinc_homodimer_setup/command.sh Running Test swa_rna_gagu_14_combine_long_loop_filtering ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_14_combine_long_loop_filtering/command.sh Finished ConsensusLoopDesign in 21 seconds [~ 638 test (78.47478474784748%) started, 175 in queue, 32 running] Running Test swa_rna_gagu_12_helix_addition ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_12_helix_addition/command.sh Finished stored_residue_subset in 18 seconds [~ 639 test (78.59778597785977%) started, 174 in queue, 32 running] Running Test set_torsion ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/set_torsion/command.sh Finished cluster_filter in 6 seconds [~ 640 test (78.72078720787208%) started, 173 in queue, 32 running] Running Test rna_puzzle6_U75G76A77_on_thread1 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_puzzle6_U75G76A77_on_thread1/command.sh Finished broker_membrane in 14 seconds [~ 641 test (78.84378843788438%) started, 172 in queue, 32 running] Running Test referencepose_mutateresidue ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/referencepose_mutateresidue/command.sh Finished make_symmdef_file in 47 seconds [~ 642 test (78.96678966789668%) started, 171 in queue, 32 running] Running Test recces_turner ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/recces_turner/command.sh Finished longest_continuous_polar_segment_filter in 18 seconds [~ 643 test (79.08979089790898%) started, 170 in queue, 32 running] Running Test pocket_measure ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pocket_measure/command.sh Finished swa_rna_gagu_14_combine_long_loop_filtering in 3 seconds [~ 644 test (79.21279212792128%) started, 169 in queue, 32 running] Running Test phiselector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/phiselector/command.sh Finished resource_database_locator in 20 seconds [~ 645 test (79.33579335793358%) started, 168 in queue, 32 running] Running Test ncaa_fixbb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ncaa_fixbb/command.sh Finished mp_transform_optimize in 12 seconds [~ 646 test (79.45879458794587%) started, 167 in queue, 32 running] Running Test mp_dock_setup ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_dock_setup/command.sh Finished genkic_dihedral_copying in 19 seconds [~ 647 test (79.58179581795818%) started, 166 in queue, 32 running] Finished copy_rotamer_mover in 17 seconds [~ 647 test (79.58179581795818%) started, 166 in queue, 31 running] Running Test helical_bundle ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/helical_bundle/command.sh Running Test genkic_bin_setting ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_bin_setting/command.sh Finished density_refine_symm in 18 seconds [~ 649 test (79.82779827798278%) started, 164 in queue, 32 running] Running Test features_pdb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/features_pdb/command.sh Finished loop_creation in 21 seconds [~ 650 test (79.95079950799509%) started, 163 in queue, 32 running] Running Test cst_info ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cst_info/command.sh Finished rosetta_scripts_hbond_options in 23 seconds [~ 651 test (80.07380073800738%) started, 162 in queue, 32 running] Running Test binselector_probins ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/binselector_probins/command.sh Finished database_session_resource in 20 seconds [~ 652 test (80.19680196801968%) started, 161 in queue, 32 running] Running Test backbonegridsampler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/backbonegridsampler/command.sh Finished gen_apo_grids in 13 seconds [~ 653 test (80.31980319803198%) started, 160 in queue, 32 running] Running Test add_job_pair_data ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/add_job_pair_data/command.sh Finished InterfaceDdG in 21 seconds [~ 654 test (80.44280442804428%) started, 159 in queue, 32 running] Running Test SecondaryStructureFilter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/SecondaryStructureFilter/command.sh Finished hbnet_use_input_rot in 37 seconds [~ 655 test (80.56580565805658%) started, 158 in queue, 32 running] Running Test OversaturatedHbondAcceptorFilter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/OversaturatedHbondAcceptorFilter/command.sh Finished symmetry_data_resource in 20 seconds [~ 656 test (80.68880688806888%) started, 157 in queue, 32 running] Running Test MutateResidue_selector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/MutateResidue_selector/command.sh Finished make_and_perturb_bundle_multirepeat in 17 seconds [~ 657 test (80.81180811808117%) started, 156 in queue, 32 running] Finished abinitio in 15 seconds [~ 657 test (80.81180811808117%) started, 156 in queue, 31 running] Running Test LoopLengthChange ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/LoopLengthChange/command.sh Running Test InterfaceAnalyzer_resfile ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer_resfile/command.sh Finished test_computed_saxs_spectrum in 23 seconds [~ 659 test (81.05781057810579%) started, 154 in queue, 32 running] Running Test InterfaceAnalyzer_bothpack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer_bothpack/command.sh Finished zinc_homodimer_design in 23 seconds [~ 660 test (81.18081180811808%) started, 153 in queue, 32 running] Running Test FilterReportAsPoseExtraScoresMover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/FilterReportAsPoseExtraScoresMover/command.sh Finished binselector in 18 seconds [~ 661 test (81.30381303813039%) started, 152 in queue, 32 running] Running Test unfolded_state_energy_calc ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/unfolded_state_energy_calc/command.sh Finished rna_puzzle6_U75G76A77_on_thread1 in 12 seconds [~ 662 test (81.42681426814268%) started, 151 in queue, 32 running] Running Test real_virt_mover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/real_virt_mover/command.sh Finished docking_ensemble_prepack in 109 seconds [~ 663 test (81.54981549815498%) started, 150 in queue, 32 running] Running Test pwsho ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pwsho/command.sh Finished zinc_homodimer_setup in 15 seconds [~ 664 test (81.67281672816728%) started, 149 in queue, 32 running] Running Test mp_interface_statistics ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_interface_statistics/command.sh Finished swa_rna_gagu_12_helix_addition in 15 seconds [~ 665 test (81.79581795817958%) started, 148 in queue, 32 running] Running Test mp_dock_prepack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_dock_prepack/command.sh Finished mp_dock_setup in 12 seconds [~ 666 test (81.91881918819188%) started, 147 in queue, 32 running] Running Test hbondstoresidue_selector ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hbondstoresidue_selector/command.sh Finished set_torsion in 17 seconds [~ 667 test (82.04182041820418%) started, 146 in queue, 32 running] Running Test genkic_bin_sampling ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/genkic_bin_sampling/command.sh Finished StrandHelixGeometryFilter in 20 seconds [~ 668 test (82.16482164821649%) started, 145 in queue, 32 running] Running Test PeptideStubMover_prependRepeat ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/PeptideStubMover_prependRepeat/command.sh Finished recces_turner in 16 seconds [~ 669 test (82.28782287822878%) started, 144 in queue, 32 running] Running Test ModifyVariantTypeMover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ModifyVariantTypeMover/command.sh Finished StrandCurvatureByLevels in 20 seconds [~ 670 test (82.41082410824109%) started, 143 in queue, 32 running] Running Test InterfaceAnalyzer_prepack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer_prepack/command.sh Finished HelixBendFilter in 20 seconds [~ 671 test (82.53382533825338%) started, 142 in queue, 32 running] Running Test FlipChirality ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/FlipChirality/command.sh Finished referencepose_mutateresidue in 17 seconds [~ 672 test (82.65682656826569%) started, 141 in queue, 32 running] Running Test AddConstraintsToCurrentConformationMover ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/AddConstraintsToCurrentConformationMover/command.sh Finished pocket_measure in 17 seconds [~ 673 test (82.77982779827798%) started, 140 in queue, 32 running] Running Test vancomycin ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/vancomycin/command.sh Finished phiselector in 17 seconds [~ 674 test (82.90282902829028%) started, 139 in queue, 32 running] Running Test swa_rna_gagu_03_append_to_silent ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_03_append_to_silent/command.sh Finished helical_bundle in 17 seconds [~ 675 test (83.02583025830258%) started, 138 in queue, 32 running] Running Test silent2frag ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/silent2frag/command.sh Finished genkic_bin_setting in 17 seconds [~ 676 test (83.14883148831488%) started, 137 in queue, 32 running] Running Test rb_recces ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rb_recces/command.sh Finished pwsho in 8 seconds [~ 677 test (83.27183271832719%) started, 136 in queue, 32 running] Running Test mpi_multistate_design ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mpi_multistate_design/command.sh Finished mp_interface_statistics in 8 seconds [~ 678 test (83.39483394833948%) started, 135 in queue, 32 running] Running Test assemble_domains_jd2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/assemble_domains_jd2/command.sh Finished mp_dock_prepack in 7 seconds [~ 679 test (83.51783517835179%) started, 134 in queue, 32 running] Running Test antibody_numbering_converter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/antibody_numbering_converter/command.sh Finished binselector_probins in 17 seconds [~ 680 test (83.64083640836408%) started, 133 in queue, 32 running] Running Test site_constraint ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/site_constraint/command.sh Finished UBQ_E2_thioester_two_ubiquitins in 25 seconds [~ 681 test (83.76383763837639%) started, 132 in queue, 32 running] Running Test rna_farfar_noncanonical_hairpin ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_farfar_noncanonical_hairpin/command.sh Finished backbonegridsampler in 17 seconds [~ 682 test (83.88683886838868%) started, 131 in queue, 32 running] Running Test r_pdb2top ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/r_pdb2top/command.sh Finished InterfaceAnalyzer_resfile in 14 seconds [~ 683 test (84.00984009840099%) started, 130 in queue, 32 running] Running Test pepspec_anchor_dock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pepspec_anchor_dock/command.sh Finished features_pdb in 21 seconds [~ 684 test (84.13284132841328%) started, 129 in queue, 32 running] Running Test identify_cdr_clusters ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/identify_cdr_clusters/command.sh Finished cst_info in 21 seconds [~ 685 test (84.25584255842558%) started, 128 in queue, 32 running] Finished InterfaceAnalyzer_bothpack in 14 seconds [~ 685 test (84.25584255842558%) started, 128 in queue, 31 running] Running Test fragment_picker ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fragment_picker/command.sh Running Test phosphonate ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/phosphonate/command.sh Finished unfolded_state_energy_calc in 13 seconds [~ 687 test (84.50184501845018%) started, 126 in queue, 32 running] Running Test metalloprotein_broker ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/metalloprotein_broker/command.sh Finished silent2frag in 5 seconds [~ 688 test (84.62484624846249%) started, 125 in queue, 32 running] Running Test include_cc_check ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/include_cc_check/command.sh Finished add_job_pair_data in 20 seconds [~ 689 test (84.74784747847478%) started, 124 in queue, 32 running] Running Test docking_prepack ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_prepack/command.sh Finished r_pdb2top in 4 seconds [~ 690 test (84.87084870848709%) started, 123 in queue, 32 running] Running Test InterfaceAnalyzer_tracer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer_tracer/command.sh Finished SecondaryStructureFilter in 19 seconds [~ 691 test (84.99384993849938%) started, 122 in queue, 32 running] Running Test InterfaceAnalyzer_allscores ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer_allscores/command.sh Finished OversaturatedHbondAcceptorFilter in 19 seconds [~ 692 test (85.11685116851169%) started, 121 in queue, 32 running] Finished LoopLengthChange in 19 seconds [~ 692 test (85.11685116851169%) started, 121 in queue, 31 running] Running Test InterfaceAnalyzer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/InterfaceAnalyzer/command.sh Running Test swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump/command.sh Finished seed_ensemble_JD2_JI in 65 seconds [~ 694 test (85.36285362853629%) started, 119 in queue, 32 running] Finished MutateResidue_selector in 19 seconds [~ 694 test (85.36285362853629%) started, 119 in queue, 31 running] Running Test swa_rna_gagu_17_append_floating_base ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_17_append_floating_base/command.sh Running Test swa_rna_gagu_08_append_dinucleotide ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_08_append_dinucleotide/command.sh Finished site_constraint in 7 seconds [~ 696 test (85.60885608856088%) started, 117 in queue, 32 running] Running Test swa_rna_gagu_06_append_to_3primeterminus ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_06_append_to_3primeterminus/command.sh sed: 1: "cc_includes.txt": command c expects \ followed by text Finished FilterReportAsPoseExtraScoresMover in 19 seconds [~ 697 test (85.73185731857319%) started, 116 in queue, 32 running] Finished InterfaceAnalyzer_prepack in 12 seconds [~ 697 test (85.73185731857319%) started, 116 in queue, 31 running] Finished include_cc_check in 4 seconds [~ 697 test (85.73185731857319%) started, 116 in queue, 30 running] Running Test swa_rna_gagu_05_prepend_to_5primeterminus ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_05_prepend_to_5primeterminus/command.sh Running Test swa_rna_gagu_02_prepend ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_02_prepend/command.sh Running Test swa_rna_gagu_01_append ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_01_append/command.sh Finished swa_rna_gagu_03_append_to_silent in 11 seconds [~ 700 test (86.10086100861008%) started, 113 in queue, 32 running] Running Test struc_set_fragment_picker ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/struc_set_fragment_picker/command.sh Finished antibody_numbering_converter in 9 seconds [~ 701 test (86.22386223862239%) started, 112 in queue, 32 running] Running Test rna_helix ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_helix/command.sh Finished hbondstoresidue_selector in 17 seconds [~ 702 test (86.34686346863468%) started, 111 in queue, 32 running] Running Test rna_denovo_grid_vdw ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_grid_vdw/command.sh Finished fragment_picker in 7 seconds [~ 703 test (86.46986469864699%) started, 110 in queue, 32 running] Running Test hotspot_stub_constraints ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hotspot_stub_constraints/command.sh Finished real_virt_mover in 20 seconds [~ 704 test (86.5928659286593%) started, 109 in queue, 32 running] Running Test glycan_clash_check ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/glycan_clash_check/command.sh Finished genkic_bin_sampling in 16 seconds [~ 705 test (86.71586715867159%) started, 108 in queue, 32 running] Running Test geometric_solvation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/geometric_solvation/command.sh Finished ModifyVariantTypeMover in 16 seconds [~ 706 test (86.83886838868389%) started, 107 in queue, 32 running] Finished assemble_domains_jd2 in 12 seconds [~ 706 test (86.83886838868389%) started, 107 in queue, 31 running] Running Test ProQ ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ProQ/command.sh Running Test swm_rna_move_align_dock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_move_align_dock/command.sh Finished phosphonate in 9 seconds [~ 708 test (87.08487084870849%) started, 105 in queue, 32 running] Running Test swa_rna_gagu_20_append_floating_base_by_jump ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_20_append_floating_base_by_jump/command.sh Finished identify_cdr_clusters in 9 seconds [~ 709 test (87.20787207872078%) started, 104 in queue, 32 running] Running Test swa_rna_gagu_19_prepend_floating_base_by_jump ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_19_prepend_floating_base_by_jump/command.sh Finished rb_recces in 14 seconds [~ 710 test (87.33087330873309%) started, 103 in queue, 32 running] Running Test swa_rna_gagu_07_prepend_dinucleotide ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_07_prepend_dinucleotide/command.sh Finished mpi_multistate_design in 13 seconds [~ 711 test (87.45387453874538%) started, 102 in queue, 32 running] Running Test sequence_tolerance ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sequence_tolerance/command.sh Finished pepspec_anchor_dock in 11 seconds [~ 712 test (87.57687576875769%) started, 101 in queue, 32 running] Finished metalloprotein_broker in 10 seconds [~ 712 test (87.57687576875769%) started, 101 in queue, 31 running] Running Test score_jd2 ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/score_jd2/command.sh Running Test orbitals ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/orbitals/command.sh Finished PeptideStubMover_prependRepeat in 19 seconds [~ 714 test (87.82287822878229%) started, 99 in queue, 32 running] Running Test mp_transform ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_transform/command.sh Finished AddConstraintsToCurrentConformationMover in 19 seconds [~ 715 test (87.9458794587946%) started, 98 in queue, 32 running] Running Test fragmentpicker_integration_demo ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fragmentpicker_integration_demo/command.sh Finished FlipChirality in 21 seconds [~ 716 test (88.06888068880689%) started, 97 in queue, 32 running] Running Test fold_and_dock ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fold_and_dock/command.sh Finished InterfaceAnalyzer_tracer in 11 seconds [~ 717 test (88.19188191881919%) started, 96 in queue, 32 running] Finished swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump in 10 seconds [~ 717 test (88.19188191881919%) started, 96 in queue, 31 running] Running Test extract_atomtree_diffs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/extract_atomtree_diffs/command.sh Running Test docking_low_res ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_low_res/command.sh Finished vancomycin in 20 seconds [~ 719 test (88.43788437884379%) started, 94 in queue, 32 running] Running Test swm_protein_preminimize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_protein_preminimize/command.sh Finished swa_rna_gagu_08_append_dinucleotide in 10 seconds [~ 720 test (88.56088560885608%) started, 93 in queue, 32 running] Running Test swm_protein_from_scratch ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_protein_from_scratch/command.sh Finished InterfaceAnalyzer_allscores in 11 seconds [~ 721 test (88.68388683886839%) started, 92 in queue, 32 running] Finished swa_rna_gagu_06_append_to_3primeterminus in 10 seconds [~ 721 test (88.68388683886839%) started, 92 in queue, 31 running] Running Test swa_rna_loop_clusterer ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_loop_clusterer/command.sh Running Test shobuns ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/shobuns/command.sh Finished docking_prepack in 13 seconds [~ 723 test (88.92988929889299%) started, 90 in queue, 32 running] Running Test rna_ribosome_tether ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_ribosome_tether/command.sh Finished ncaa_fixbb in 38 seconds [~ 724 test (89.0528905289053%) started, 89 in queue, 32 running] Finished swa_rna_gagu_17_append_floating_base in 11 seconds [~ 724 test (89.0528905289053%) started, 89 in queue, 31 running] Running Test rna_minimize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_minimize/command.sh Running Test rna_denovo_bps_helix_ends ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_bps_helix_ends/command.sh Finished swa_rna_gagu_05_prepend_to_5primeterminus in 10 seconds [~ 726 test (89.2988929889299%) started, 87 in queue, 32 running] Finished swa_rna_gagu_02_prepend in 10 seconds [~ 726 test (89.2988929889299%) started, 87 in queue, 31 running] Running Test rna_denovo_bps_fixed_ends ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_denovo_bps_fixed_ends/command.sh Running Test pna ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pna/command.sh Finished swa_rna_gagu_01_append in 10 seconds [~ 728 test (89.54489544895449%) started, 85 in queue, 32 running] Finished rna_helix in 9 seconds [~ 728 test (89.54489544895449%) started, 85 in queue, 31 running] Running Test per_residue_energies ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/per_residue_energies/command.sh Running Test match_1c2t ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/match_1c2t/command.sh Finished struc_set_fragment_picker in 9 seconds [~ 730 test (89.79089790897909%) started, 83 in queue, 32 running] Finished glycan_clash_check in 8 seconds [~ 730 test (89.79089790897909%) started, 83 in queue, 31 running] Running Test jrelax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/jrelax/command.sh Running Test ig_dump ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ig_dump/command.sh Finished geometric_solvation in 8 seconds [~ 732 test (90.03690036900369%) started, 81 in queue, 32 running] Running Test erraser_minimize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/erraser_minimize/command.sh Finished rna_denovo_grid_vdw in 10 seconds [~ 733 test (90.159901599016%) started, 80 in queue, 32 running] Running Test density_tools ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/density_tools/command.sh Finished hotspot_stub_constraints in 10 seconds [~ 734 test (90.28290282902829%) started, 79 in queue, 32 running] Running Test database_jd2_io ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/database_jd2_io/command.sh Finished mp_transform in 7 seconds [~ 735 test (90.4059040590406%) started, 78 in queue, 32 running] Running Test database_jd2_compact_io ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/database_jd2_compact_io/command.sh Finished ProQ in 9 seconds [~ 736 test (90.52890528905289%) started, 77 in queue, 32 running] Finished swm_rna_move_align_dock in 9 seconds [~ 736 test (90.52890528905289%) started, 77 in queue, 31 running] Finished swa_rna_loop_clusterer in 3 seconds [~ 736 test (90.52890528905289%) started, 77 in queue, 30 running] Running Test c-term_conjugation ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/c-term_conjugation/command.sh Running Test angle_recovery_stats ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/angle_recovery_stats/command.sh Running Test swa_rna_loop_sampler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_loop_sampler/command.sh Finished swa_rna_gagu_20_append_floating_base_by_jump in 10 seconds [~ 739 test (90.89790897908979%) started, 74 in queue, 32 running] Finished swa_rna_gagu_19_prepend_floating_base_by_jump in 9 seconds [~ 739 test (90.89790897908979%) started, 74 in queue, 31 running] Running Test mg_modeler ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mg_modeler/command.sh Running Test gen_lig_grids ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/gen_lig_grids/command.sh Finished swa_rna_gagu_07_prepend_dinucleotide in 10 seconds [~ 741 test (91.14391143911439%) started, 72 in queue, 32 running] Running Test distances ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/distances/command.sh Finished sequence_tolerance in 10 seconds [~ 742 test (91.2669126691267%) started, 71 in queue, 32 running] Running Test cs_rosetta_rna ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cs_rosetta_rna/command.sh Finished fragmentpicker_integration_demo in 8 seconds [~ 743 test (91.38991389913899%) started, 70 in queue, 32 running] Running Test swm_rna_move_two_strands ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swm_rna_move_two_strands/command.sh Finished orbitals in 10 seconds [~ 744 test (91.5129151291513%) started, 69 in queue, 32 running] Running Test super_aln ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/super_aln/command.sh Finished extract_atomtree_diffs in 8 seconds [~ 745 test (91.63591635916359%) started, 68 in queue, 32 running] Running Test rotamer_recovery_compare_two_structures ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rotamer_recovery_compare_two_structures/command.sh Finished swm_protein_preminimize in 8 seconds [~ 746 test (91.7589175891759%) started, 67 in queue, 32 running] Running Test pH_mode ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pH_mode/command.sh Finished shobuns in 7 seconds [~ 747 test (91.88191881918819%) started, 66 in queue, 32 running] Running Test header_using_check ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/header_using_check/command.sh Finished match_1c2t in 6 seconds [~ 748 test (92.00492004920049%) started, 65 in queue, 32 running] Running Test fix_alignment_to_match_pdb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fix_alignment_to_match_pdb/command.sh Finished rna_denovo_bps_helix_ends in 7 seconds [~ 749 test (92.12792127921279%) started, 64 in queue, 32 running] Running Test docking_local_refine_min ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/docking_local_refine_min/command.sh Finished rna_denovo_bps_fixed_ends in 7 seconds [~ 750 test (92.25092250922509%) started, 63 in queue, 32 running] Finished angle_recovery_stats in 4 seconds [~ 750 test (92.25092250922509%) started, 63 in queue, 31 running] Running Test sweep_respair_energies ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/sweep_respair_energies/command.sh Running Test swa_rna_gagu_04_clustering ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/swa_rna_gagu_04_clustering/command.sh Finished rna_ribosome_tether in 8 seconds [~ 752 test (92.49692496924969%) started, 61 in queue, 32 running] Running Test select_best_unique_ligand_poses ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/select_best_unique_ligand_poses/command.sh Finished header_using_check in 1 seconds [~ 753 test (92.619926199262%) started, 60 in queue, 32 running] Running Test pocket_suggest_targets ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/pocket_suggest_targets/command.sh Finished per_residue_energies in 8 seconds [~ 754 test (92.74292742927429%) started, 59 in queue, 32 running] Running Test mp_loadtime ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_loadtime/command.sh Finished jrelax in 8 seconds [~ 755 test (92.8659286592866%) started, 58 in queue, 32 running] Finished ig_dump in 8 seconds [~ 755 test (92.8659286592866%) started, 58 in queue, 31 running] Running Test mg_modeler_lores ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mg_modeler_lores/command.sh Running Test measure_lcaa_radii ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/measure_lcaa_radii/command.sh egrep: full_minimize_temp_1.out: No such file or directory Finished erraser_minimize in 8 seconds [~ 757 test (93.1119311193112%) started, 56 in queue, 32 running] Running Test contactMap ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/contactMap/command.sh Finished score_jd2 in 14 seconds [~ 758 test (93.23493234932349%) started, 55 in queue, 32 running] Finished docking_low_res in 11 seconds [~ 758 test (93.23493234932349%) started, 55 in queue, 31 running] Running Test constel ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/constel/command.sh Running Test buried_unsat_kinemage ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/buried_unsat_kinemage/command.sh Finished rna_farfar_noncanonical_hairpin in 28 seconds [~ 760 test (93.4809348093481%) started, 53 in queue, 32 running] Finished rna_minimize in 10 seconds [~ 760 test (93.4809348093481%) started, 53 in queue, 31 running] Running Test RescorePDDF ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/RescorePDDF/command.sh Running Test template_features ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/template_features/command.sh Finished density_tools in 8 seconds [~ 762 test (93.7269372693727%) started, 51 in queue, 32 running] Running Test noe_assignment ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/noe_assignment/command.sh Finished swa_rna_loop_sampler in 7 seconds [~ 763 test (93.84993849938499%) started, 50 in queue, 32 running] Running Test motif_extraction ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/motif_extraction/command.sh Finished super_aln in 5 seconds [~ 764 test (93.9729397293973%) started, 49 in queue, 32 running] Running Test cstfile_to_theozyme_pdb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cstfile_to_theozyme_pdb/command.sh Finished swm_protein_from_scratch in 12 seconds [~ 765 test (94.09594095940959%) started, 48 in queue, 32 running] Finished c-term_conjugation in 8 seconds [~ 765 test (94.09594095940959%) started, 48 in queue, 31 running] Finished swa_rna_gagu_04_clustering in 3 seconds [~ 765 test (94.09594095940959%) started, 48 in queue, 30 running] Running Test rna_screen_phosphates ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_screen_phosphates/command.sh Running Test rna_score ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_score/command.sh Running Test nucleobase_sample_around ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/nucleobase_sample_around/command.sh Finished swm_rna_move_two_strands in 7 seconds [~ 768 test (94.4649446494465%) started, 45 in queue, 32 running] Finished mg_modeler in 8 seconds [~ 769 test (94.5879458794588%) started, 44 in queue, 32 running] Finished gen_lig_grids in 8 seconds [~ 769 test (94.5879458794588%) started, 44 in queue, 31 running] Running Test fit_helixparams_rms ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fit_helixparams_rms/command.sh Running Test cluster_calibur ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/cluster_calibur/command.sh Running Test DARC_shapeonly ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/DARC_shapeonly/command.sh Calibur clustering has been broken since its inception. The external version was never successfully integration tested because of typos in the integration test. The version ported to Rosetta has never worked either. Since now it causes hard-failures on release_debug, it needs to be deactivated for now. Finished cluster_calibur in 0 seconds [~ 771 test (94.8339483394834%) started, 42 in queue, 32 running] Running Test test_idealize ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/test_idealize/command.sh Finished fold_and_dock in 14 seconds [~ 772 test (94.95694956949569%) started, 41 in queue, 32 running] Finished cs_rosetta_rna in 7 seconds [~ 772 test (94.95694956949569%) started, 41 in queue, 31 running] Running Test rna_minimize_6D_loop_close ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_minimize_6D_loop_close/command.sh Running Test report_hbonds_for_plugin ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/report_hbonds_for_plugin/command.sh Finished distances in 8 seconds [~ 774 test (95.20295202952029%) started, 39 in queue, 32 running] Running Test per_residue_sc_sasa ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/per_residue_sc_sasa/command.sh Finished pH_mode in 6 seconds [~ 775 test (95.3259532595326%) started, 38 in queue, 32 running] Running Test oop_create ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/oop_create/command.sh Finished select_best_unique_ligand_poses in 5 seconds [~ 776 test (95.44895448954489%) started, 37 in queue, 32 running] Running Test minimize_6Dloopclose ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/minimize_6Dloopclose/command.sh Finished rotamer_recovery_compare_two_structures in 7 seconds [~ 777 test (95.5719557195572%) started, 36 in queue, 32 running] Running Test ld_converter ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ld_converter/command.sh Finished fix_alignment_to_match_pdb in 7 seconds [~ 778 test (95.6949569495695%) started, 35 in queue, 32 running] Running Test features_database_schema ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/features_database_schema/command.sh Finished sweep_respair_energies in 7 seconds [~ 779 test (95.8179581795818%) started, 34 in queue, 32 running] Finished mp_loadtime in 6 seconds [~ 779 test (95.8179581795818%) started, 34 in queue, 31 running] Finished template_features in 5 seconds [~ 779 test (95.8179581795818%) started, 34 in queue, 30 running] Running Test centroid_disulfide_scores ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/centroid_disulfide_scores/command.sh Running Test DARC_electrostatics ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/DARC_electrostatics/command.sh Running Test rna_suitename ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_suitename/command.sh Finished mg_modeler_lores in 6 seconds [~ 782 test (96.1869618696187%) started, 31 in queue, 32 running] Finished contactMap in 6 seconds [~ 782 test (96.1869618696187%) started, 31 in queue, 31 running] Finished motif_extraction in 5 seconds [~ 782 test (96.1869618696187%) started, 31 in queue, 30 running] Finished cstfile_to_theozyme_pdb in 4 seconds [~ 782 test (96.1869618696187%) started, 31 in queue, 29 running] Finished DARC_shapeonly in 4 seconds [~ 782 test (96.1869618696187%) started, 31 in queue, 28 running] Running Test rna_add_WC_stats ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_add_WC_stats/command.sh Running Test rings ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rings/command.sh Running Test ralford_dump_rotamers ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/ralford_dump_rotamers/command.sh Running Test mp_span_from_pdb ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_span_from_pdb/command.sh Running Test make_exemplar ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/make_exemplar/command.sh Finished docking_local_refine_min in 8 seconds [~ 787 test (96.8019680196802%) started, 26 in queue, 32 running] Running Test loop_hash ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/loop_hash/command.sh Finished report_hbonds_for_plugin in 4 seconds [~ 788 test (96.9249692496925%) started, 25 in queue, 32 running] Running Test fit_helixparams_a3b ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fit_helixparams_a3b/command.sh Finished pocket_suggest_targets in 7 seconds [~ 789 test (97.0479704797048%) started, 24 in queue, 32 running] Finished RescorePDDF in 6 seconds [~ 789 test (97.0479704797048%) started, 24 in queue, 31 running] Finished test_idealize in 4 seconds [~ 789 test (97.0479704797048%) started, 24 in queue, 30 running] Finished rna_minimize_6D_loop_close in 4 seconds [~ 789 test (97.0479704797048%) started, 24 in queue, 29 running] Running Test code_template_tests_src ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/code_template_tests_src/command.sh Running Test calculate_sasa ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/calculate_sasa/command.sh Running Test CCD_loop_closure ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/CCD_loop_closure/command.sh Running Test test_d_l_readin ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/test_d_l_readin/command.sh Finished nucleobase_sample_around in 5 seconds [~ 793 test (97.539975399754%) started, 20 in queue, 32 running] Finished fit_helixparams_rms in 5 seconds [~ 793 test (97.539975399754%) started, 20 in queue, 31 running] Finished per_residue_sc_sasa in 4 seconds [~ 793 test (97.539975399754%) started, 20 in queue, 30 running] Running Test rna_cluster ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rna_cluster/command.sh Running Test r_rmsf ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/r_rmsf/command.sh Running Test number_of_residuetypes ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/number_of_residuetypes/command.sh Finished measure_lcaa_radii in 8 seconds [~ 796 test (97.9089790897909%) started, 17 in queue, 32 running] Running Test non-canonical_connectivities ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/non-canonical_connectivities/command.sh Finished database_jd2_io in 15 seconds [~ 797 test (98.0319803198032%) started, 16 in queue, 32 running] Finished rna_screen_phosphates in 6 seconds [~ 797 test (98.0319803198032%) started, 16 in queue, 31 running] Running Test fit_helixparams ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/fit_helixparams/command.sh Running Test combine_silent ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/combine_silent/command.sh Finished minimize_6Dloopclose in 4 seconds [~ 799 test (98.2779827798278%) started, 14 in queue, 32 running] Running Test BuildPeptide ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/BuildPeptide/command.sh Finished buried_unsat_kinemage in 7 seconds [~ 800 test (98.4009840098401%) started, 13 in queue, 32 running] Finished noe_assignment in 7 seconds [~ 800 test (98.4009840098401%) started, 13 in queue, 31 running] Running Test score_aln ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/score_aln/command.sh Running Test rosetta_scripts_info ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/rosetta_scripts_info/command.sh Finished database_jd2_compact_io in 15 seconds [~ 802 test (98.6469864698647%) started, 11 in queue, 32 running] Finished oop_create in 5 seconds [~ 802 test (98.6469864698647%) started, 11 in queue, 31 running] Running Test mp_quick_relax ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/mp_quick_relax/command.sh Running Test hierarchical_clustering ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/hierarchical_clustering/command.sh Finished constel in 8 seconds [~ 804 test (98.8929889298893%) started, 9 in queue, 32 running] Finished mp_quick_relax in 0 seconds [~ 804 test (98.8929889298893%) started, 9 in queue, 31 running] Running Test features_scientific_benchmark ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/features_scientific_benchmark/command.sh Running Test features_postgres ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/features_postgres/command.sh Finished features_scientific_benchmark in 0 seconds [~ 806 test (99.1389913899139%) started, 7 in queue, 32 running] Finished features_postgres in 0 seconds [~ 806 test (99.1389913899139%) started, 7 in queue, 31 running] Running Test extract_pdbs ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/extract_pdbs/command.sh Running Test crossaln ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/crossaln/command.sh Finished rna_score in 7 seconds [~ 808 test (99.3849938499385%) started, 5 in queue, 32 running] Finished mp_span_from_pdb in 2 seconds [~ 808 test (99.3849938499385%) started, 5 in queue, 31 running] Running Test code_template_tests_unit ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/code_template_tests_unit/command.sh Running Test code_template_tests_app ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/code_template_tests_app/command.sh Finished ld_converter in 5 seconds [~ 810 test (99.6309963099631%) started, 3 in queue, 32 running] Finished code_template_tests_unit in 0 seconds [~ 810 test (99.6309963099631%) started, 3 in queue, 31 running] Running Test central_class_modification ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/central_class_modification/command.sh Running Test Werror_check ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/Werror_check/command.sh Finished rna_add_WC_stats in 3 seconds [~ 812 test (99.8769987699877%) started, 1 in queue, 32 running] Finished loop_hash in 3 seconds [~ 812 test (99.8769987699877%) started, 1 in queue, 31 running] Finished central_class_modification in 0 seconds [~ 812 test (99.8769987699877%) started, 1 in queue, 30 running] Running Test RescoreSAXS ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/RescoreSAXS/command.sh Running Test HOW_TO_MAKE_TESTS ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/HOW_TO_MAKE_TESTS/command.sh Checking the status of the -Werror option in the Scons build settings: PASS Checking the status of the -Werror option in the CMake build settings: PASS Finished DARC_electrostatics in 4 seconds [~ 813 test (100.0%) started, 0 in queue, 30 running] Finished combine_silent in 2 seconds [~ 813 test (100.0%) started, 0 in queue, 29 running] Finished code_template_tests_app in 0 seconds [~ 813 test (100.0%) started, 0 in queue, 28 running] Finished Werror_check in 0 seconds [~ 813 test (100.0%) started, 0 in queue, 27 running] Finished RescoreSAXS in 0 seconds [~ 813 test (100.0%) started, 0 in queue, 26 running] Finished HOW_TO_MAKE_TESTS in 0 seconds [~ 813 test (100.0%) started, 0 in queue, 25 running] Finished rna_suitename in 4 seconds [~ 813 test (100.0%) started, 0 in queue, 24 running] Finished ralford_dump_rotamers in 3 seconds [~ 813 test (100.0%) started, 0 in queue, 23 running] Finished fit_helixparams_a3b in 3 seconds [~ 813 test (100.0%) started, 0 in queue, 22 running] Finished calculate_sasa in 3 seconds [~ 813 test (100.0%) started, 0 in queue, 21 running] Finished rna_cluster in 3 seconds [~ 813 test (100.0%) started, 0 in queue, 20 running] Finished r_rmsf in 3 seconds [~ 813 test (100.0%) started, 0 in queue, 19 running] Finished number_of_residuetypes in 3 seconds [~ 813 test (100.0%) started, 0 in queue, 18 running] Finished fit_helixparams in 2 seconds [~ 813 test (100.0%) started, 0 in queue, 17 running] Finished extract_pdbs in 1 seconds [~ 813 test (100.0%) started, 0 in queue, 16 running] Finished score_aln in 2 seconds [~ 813 test (100.0%) started, 0 in queue, 15 running] Finished crossaln in 1 seconds [~ 813 test (100.0%) started, 0 in queue, 14 running] Finished centroid_disulfide_scores in 5 seconds [~ 813 test (100.0%) started, 0 in queue, 13 running] test_general test_abstract test_mover test_ws_energy_method test_1b_energy_method test_2b_energy_method test_task_operation test_features_reporter test_residue_selector test_residue_selector_in_core test_crosslinker_mover_helper test_util Encounter error while executing: ulimit -t 480 && bash /Volumes/scratch/b3.w/rosetta/commits/rosetta/tests/integration/new/code_template_tests_src/command.sh *** Test code_template_tests_src did not run! Check your --mode flag and paths. [2025-02-07 20:34:03.880256] Finished code_template_tests_src in 4 seconds [~ 813 test (100.0%) started, 0 in queue, 12 running] Finished BuildPeptide in 3 seconds [~ 813 test (100.0%) started, 0 in queue, 11 running] Finished test_d_l_readin in 4 seconds [~ 813 test (100.0%) started, 0 in queue, 10 running] Finished hierarchical_clustering in 2 seconds [~ 813 test (100.0%) started, 0 in queue, 9 running] Finished rings in 5 seconds [~ 813 test (100.0%) started, 0 in queue, 8 running] Finished CCD_loop_closure in 4 seconds [~ 813 test (100.0%) started, 0 in queue, 7 running] Finished features_database_schema in 6 seconds [~ 813 test (100.0%) started, 0 in queue, 6 running] Finished InterfaceAnalyzer in 33 seconds [~ 813 test (100.0%) started, 0 in queue, 5 running] Finished rosetta_scripts_info in 4 seconds [~ 813 test (100.0%) started, 0 in queue, 4 running] Finished non-canonical_connectivities in 5 seconds [~ 813 test (100.0%) started, 0 in queue, 3 running] Finished pna in 23 seconds [~ 813 test (100.0%) started, 0 in queue, 2 running] Finished make_exemplar in 7 seconds [~ 813 test (100.0%) started, 0 in queue, 1 running] Finished app_exception_handling in 541 seconds [~ 813 test (100.0%) started, 0 in queue, 0 running] Skipping comparison/analysis phase because command line option "--skip-comparison" was specified... Missing new/runtimes.yaml ──────────────── 'hojo-1' comparing commits:20649 mac.clang.python39.integration test_id=850551 vs. main:62139 previous_test_id=846061 ────────────────
Brief Diff: Files /home/benchmark/working_dir/main:62139/code_template_tests_src/.test_did_not_run.log and /home/benchmark/working_dir/commits:20649/code_template_tests_src/.test_did_not_run.log differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/code_template_tests_src/.test_did_not_run.log /home/benchmark/working_dir/commits:20649/code_template_tests_src/.test_did_not_run.log 1c1 < *** Test code_template_tests_src did not run! Check your --mode flag and paths. [2024-11-12 15:51:39.413024] --- > *** Test code_template_tests_src did not run! Check your --mode flag and paths. [2025-02-07 20:34:03.880256] Compare(...): Marking as "Script failed" due to presense of .test_did_not_run.log or .test_got_timeout_kill.log file!
Brief Diff: Files /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/log and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/log differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0001.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0001.pdb differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0003.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0003.pdb differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0004.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0004.pdb differ Only in /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine: S_0005.pdb Files /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/score.sc and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/score.sc differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/log /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/log 225,227c225,227 < protocols.relax.FastRelax: CMD: repeat 281.279 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 281.279 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 236.972 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 287.764 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 287.764 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 243.458 0 0 0.022 231,235c231,235 < protocols.relax.FastRelax: CMD: repack 236.972 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 237.48 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 20.5053 0.941668 0.941668 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 20.5053 0.941668 0.941668 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 24.4383 0.941668 0.941668 0.14575 --- > protocols.relax.FastRelax: CMD: repack 243.458 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 243.965 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 26.6479 1.07567 1.07567 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 26.6479 1.07567 1.07567 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 29.2301 1.07567 1.07567 0.14575 239,243c239,243 < protocols.relax.FastRelax: CMD: repack 24.4383 0.941668 0.941668 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 24.714 0.941668 0.941668 0.154 < protocols.relax.FastRelax: CMD: min 19.4359 1.04161 1.04161 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 19.4359 1.04161 1.04161 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.4382 1.04161 1.04161 0.30745 --- > protocols.relax.FastRelax: CMD: repack 29.2301 1.07567 1.07567 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 29.4111 1.07567 1.07567 0.154 > protocols.relax.FastRelax: CMD: min 29.4017 1.0756 1.0756 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 29.4017 1.0756 1.0756 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 32.7631 1.0756 1.0756 0.30745 247,251c247,251 < protocols.relax.FastRelax: CMD: repack 21.4382 1.04161 1.04161 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.596 1.04161 1.04161 0.31955 < protocols.relax.FastRelax: CMD: min 18.7008 1.15241 1.15241 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 18.7008 1.15241 1.15241 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 20.0227 1.15241 1.15241 0.55 --- > protocols.relax.FastRelax: CMD: repack 32.7631 1.0756 1.0756 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.0281 1.0756 1.0756 0.31955 > protocols.relax.FastRelax: CMD: min 29.1133 0.997266 0.997266 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 29.1133 0.997266 0.997266 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 30.6546 0.997266 0.997266 0.55 255,259c255,259 < protocols.relax.FastRelax: CMD: repack 20.0227 1.15241 1.15241 0.55 < protocols.relax.FastRelax: CMD: min 20.0185 1.15226 1.15226 0.55 < protocols.relax.FastRelax: MRP: 0 20.0185 20.0185 1.15226 1.15226 < protocols.relax.FastRelax: CMD: accept_to_best 20.0185 1.15226 1.15226 0.55 < protocols.relax.FastRelax: CMD: endrepeat 20.0185 1.15226 1.15226 0.55 --- > protocols.relax.FastRelax: CMD: repack 30.6546 0.997266 0.997266 0.55 > protocols.relax.FastRelax: CMD: min 30.6314 0.997214 0.997214 0.55 > protocols.relax.FastRelax: MRP: 0 30.6314 30.6314 0.997214 0.997214 > protocols.relax.FastRelax: CMD: accept_to_best 30.6314 0.997214 0.997214 0.55 > protocols.relax.FastRelax: CMD: endrepeat 30.6314 0.997214 0.997214 0.55 348,350c348,350 < protocols.relax.FastRelax: CMD: repeat 590.616 3.89161 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 590.616 3.89161 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 256.266 3.89161 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 598.483 3.89161 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 598.483 3.89161 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 264.133 3.89161 0 0.022 354,358c354,358 < protocols.relax.FastRelax: CMD: repack 256.266 3.89161 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 260.097 3.89161 0 0.02805 < protocols.relax.FastRelax: CMD: min 14.5796 3.51676 1.45049 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 14.5796 3.51676 1.45049 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 20.246 3.51676 1.45049 0.14575 --- > protocols.relax.FastRelax: CMD: repack 264.133 3.89161 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 267.964 3.89161 0 0.02805 > protocols.relax.FastRelax: CMD: min 24.4446 3.50609 1.53918 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 24.4446 3.50609 1.53918 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 29.252 3.50609 1.53918 0.14575 362,366c362,366 < protocols.relax.FastRelax: CMD: repack 20.246 3.51676 1.45049 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 20.6432 3.51676 1.45049 0.154 < protocols.relax.FastRelax: CMD: min 14.4924 3.54065 1.60125 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 14.4924 3.54065 1.60125 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 16.2374 3.54065 1.60125 0.30745 --- > protocols.relax.FastRelax: CMD: repack 29.252 3.50609 1.53918 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 29.589 3.50609 1.53918 0.154 > protocols.relax.FastRelax: CMD: min 21.984 3.55665 1.58141 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 21.984 3.55665 1.58141 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 23.6996 3.55665 1.58141 0.30745 370,374c370,374 < protocols.relax.FastRelax: CMD: repack 16.2374 3.54065 1.60125 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 16.375 3.54065 1.60125 0.31955 < protocols.relax.FastRelax: CMD: min 12.9842 3.56351 1.63594 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 12.9842 3.56351 1.63594 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 14.2935 3.56351 1.63594 0.55 --- > protocols.relax.FastRelax: CMD: repack 23.6996 3.55665 1.58141 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 23.8349 3.55665 1.58141 0.31955 > protocols.relax.FastRelax: CMD: min 23.5411 3.51803 1.63756 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 23.5411 3.51803 1.63756 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 25.4158 3.51803 1.63756 0.55 376c376 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 378,382c378,382 < protocols.relax.FastRelax: CMD: repack 14.2935 3.56351 1.63594 0.55 < protocols.relax.FastRelax: CMD: min 12.8524 3.60763 1.64896 0.55 < protocols.relax.FastRelax: MRP: 0 12.8524 12.8524 3.60763 1.64896 < protocols.relax.FastRelax: CMD: accept_to_best 12.8524 3.60763 1.64896 0.55 < protocols.relax.FastRelax: CMD: endrepeat 12.8524 3.60763 1.64896 0.55 --- > protocols.relax.FastRelax: CMD: repack 25.4158 3.51803 1.63756 0.55 > protocols.relax.FastRelax: CMD: min 23.3874 3.38496 1.85767 0.55 > protocols.relax.FastRelax: MRP: 0 23.3874 23.3874 3.38496 1.85767 > protocols.relax.FastRelax: CMD: accept_to_best 23.3874 3.38496 1.85767 0.55 > protocols.relax.FastRelax: CMD: endrepeat 23.3874 3.38496 1.85767 0.55 424,425c424,427 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 3. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 2. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 2. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 2. 429,431c431,433 < protocols.relax.FastRelax: CMD: repeat 665.598 2.90338 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 665.598 2.90338 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 237.86 2.90338 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 321.125 2.91817 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 321.125 2.91817 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 239.917 2.91817 0 0.022 433c435 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 435,439c437,441 < protocols.relax.FastRelax: CMD: repack 237.86 2.90338 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 242.761 2.90338 0 0.02805 < protocols.relax.FastRelax: CMD: min 21.1715 3.03155 0.925265 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 21.1715 3.03155 0.925265 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 23.9397 3.03155 0.925265 0.14575 --- > protocols.relax.FastRelax: CMD: repack 239.917 2.91817 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 240.848 2.91817 0 0.02805 > protocols.relax.FastRelax: CMD: min 23.8715 3.41791 0.874843 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 23.8715 3.41791 0.874843 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 28.9377 3.41791 0.874843 0.14575 443,447c445,449 < protocols.relax.FastRelax: CMD: repack 23.9397 3.03155 0.925265 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 24.1337 3.03155 0.925265 0.154 < protocols.relax.FastRelax: CMD: min 24.1268 3.03153 0.92519 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 24.1268 3.03153 0.92519 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 27.7408 3.03153 0.92519 0.30745 --- > protocols.relax.FastRelax: CMD: repack 28.9377 3.41791 0.874843 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 29.2928 3.41791 0.874843 0.154 > protocols.relax.FastRelax: CMD: min 25.3868 3.45948 1.01238 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 25.3868 3.45948 1.01238 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 28.0842 3.45948 1.01238 0.30745 451,455c453,457 < protocols.relax.FastRelax: CMD: repack 27.7408 3.03153 0.92519 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 28.0258 3.03153 0.92519 0.31955 < protocols.relax.FastRelax: CMD: min 27.9932 3.03177 0.925657 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 27.9932 3.03177 0.925657 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 33.3774 3.03177 0.925657 0.55 --- > protocols.relax.FastRelax: CMD: repack 28.0842 3.45948 1.01238 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 28.2969 3.45948 1.01238 0.31955 > protocols.relax.FastRelax: CMD: min 28.2807 3.45953 1.01265 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 28.2807 3.45953 1.01265 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 32.3235 3.45953 1.01265 0.55 459,463c461,465 < protocols.relax.FastRelax: CMD: repack 33.3774 3.03177 0.925657 0.55 < protocols.relax.FastRelax: CMD: min 15.5231 3.02098 1.70933 0.55 < protocols.relax.FastRelax: MRP: 0 15.5231 15.5231 3.02098 1.70933 < protocols.relax.FastRelax: CMD: accept_to_best 15.5231 3.02098 1.70933 0.55 < protocols.relax.FastRelax: CMD: endrepeat 15.5231 3.02098 1.70933 0.55 --- > protocols.relax.FastRelax: CMD: repack 32.3235 3.45953 1.01265 0.55 > protocols.relax.FastRelax: CMD: min 14.8906 4.18669 2.61513 0.55 > protocols.relax.FastRelax: MRP: 0 14.8906 14.8906 4.18669 2.61513 > protocols.relax.FastRelax: CMD: accept_to_best 14.8906 4.18669 2.61513 0.55 > protocols.relax.FastRelax: CMD: endrepeat 14.8906 4.18669 2.61513 0.55 505,507c507,547 < protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful. < protocols.rosetta_scripts.ParsedProtocol: Mover GeneralizedKIC reports failure! < protocols.jd2.JobDistributor: [ WARNING ] S_0005 reported failure 1 times and will no longer retry (permanent failure) --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3. > protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - frlx======================= > protocols.relax.FastRelax: CMD: repeat 1265.08 2.75593 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 1265.08 2.75593 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 266.682 2.75593 0 0.022 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated > core.pack.pack_rotamers: built 11 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 266.682 2.75593 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 278.122 2.75593 0 0.02805 > protocols.relax.FastRelax: CMD: min 27.0482 2.77242 1.17817 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 27.0482 2.77242 1.17817 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 29.9285 2.77242 1.17817 0.14575 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated > core.pack.pack_rotamers: built 11 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 29.9285 2.77242 1.17817 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 30.1304 2.77242 1.17817 0.154 > protocols.relax.FastRelax: CMD: min 30.1196 2.77247 1.17839 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 30.1196 2.77247 1.17839 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.8553 2.77247 1.17839 0.30745 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated > core.pack.pack_rotamers: built 11 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 33.8553 2.77247 1.17839 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 34.1498 2.77247 1.17839 0.31955 > protocols.relax.FastRelax: CMD: min 23.954 2.78205 1.40419 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 23.954 2.78205 1.40419 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 24.5733 2.78205 1.40419 0.55 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated > core.pack.pack_rotamers: built 11 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 24.5733 2.78205 1.40419 0.55 > protocols.relax.FastRelax: CMD: min 24.5732 2.78205 1.40419 0.55 > protocols.relax.FastRelax: MRP: 0 24.5732 24.5732 2.78205 1.40419 > protocols.relax.FastRelax: CMD: accept_to_best 24.5732 2.78205 1.40419 0.55 > protocols.relax.FastRelax: CMD: endrepeat 24.5732 2.78205 1.40419 0.55 > protocols::checkpoint: Deleting checkpoints of FastRelax > protocols.rosetta_scripts.ParsedProtocol: setting status to success diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0001.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0001.pdb 14c14 < ATOM 4 O GLY A 1 6.091 2.632 -4.125 1.00 0.00 O --- > ATOM 4 O GLY A 1 6.076 2.623 -4.116 1.00 0.00 O 20,90c20,90 < HETATM 10 N DAL A 2 7.536 1.482 -2.839 1.00 0.00 N < HETATM 11 CA DAL A 2 7.565 2.483 -1.781 1.00 0.00 C < HETATM 12 C DAL A 2 6.191 2.653 -1.144 1.00 0.00 C < HETATM 13 O DAL A 2 5.446 1.686 -0.987 1.00 0.00 O < HETATM 14 CB DAL A 2 8.594 2.108 -0.724 1.00 0.00 C < HETATM 15 V1 DAL A 2 9.774 3.410 -0.302 1.00 0.00 X < HETATM 16 H DAL A 2 8.099 0.649 -2.744 1.00 0.00 H < HETATM 17 HA DAL A 2 7.847 3.438 -2.225 1.00 0.00 H < HETATM 18 1HB DAL A 2 9.187 1.252 -1.078 1.00 0.00 H < HETATM 19 2HB DAL A 2 8.080 1.837 0.209 1.00 0.00 H < ATOM 20 N GLY A 3 5.861 3.887 -0.781 1.00 0.00 N < ATOM 21 CA GLY A 3 4.667 4.160 0.010 1.00 0.00 C < ATOM 22 C GLY A 3 4.556 5.641 0.348 1.00 0.00 C < ATOM 23 O GLY A 3 5.416 6.439 -0.026 1.00 0.00 O < ATOM 24 H GLY A 3 6.453 4.657 -1.059 1.00 0.00 H < ATOM 25 1HA GLY A 3 3.784 3.842 -0.544 1.00 0.00 H < ATOM 26 2HA GLY A 3 4.698 3.575 0.929 1.00 0.00 H < ATOM 27 N GLY A 4 3.492 6.003 1.056 1.00 0.00 N < ATOM 28 CA GLY A 4 3.233 7.398 1.390 1.00 0.00 C < ATOM 29 C GLY A 4 3.575 7.689 2.846 1.00 0.00 C < ATOM 30 O GLY A 4 3.205 8.732 3.385 1.00 0.00 O < ATOM 31 H GLY A 4 2.846 5.294 1.371 1.00 0.00 H < ATOM 32 1HA GLY A 4 3.821 8.044 0.739 1.00 0.00 H < ATOM 33 2HA GLY A 4 2.183 7.627 1.207 1.00 0.00 H < ATOM 34 N GLY A 5 4.285 6.760 3.478 1.00 0.00 N < ATOM 35 CA GLY A 5 4.544 6.837 4.911 1.00 0.00 C < ATOM 36 C GLY A 5 5.884 7.504 5.193 1.00 0.00 C < ATOM 37 O GLY A 5 6.537 8.018 4.285 1.00 0.00 O < ATOM 38 H GLY A 5 4.655 5.981 2.952 1.00 0.00 H < ATOM 39 1HA GLY A 5 3.745 7.398 5.395 1.00 0.00 H < ATOM 40 2HA GLY A 5 4.536 5.834 5.336 1.00 0.00 H < ATOM 41 N GLY A 6 6.289 7.493 6.459 1.00 0.00 N < ATOM 42 CA GLY A 6 7.543 8.116 6.867 1.00 0.00 C < ATOM 43 C GLY A 6 8.464 7.108 7.543 1.00 0.00 C < ATOM 44 O GLY A 6 8.046 6.002 7.884 1.00 0.00 O < ATOM 45 H GLY A 6 5.714 7.042 7.156 1.00 0.00 H < ATOM 46 1HA GLY A 6 8.040 8.540 5.994 1.00 0.00 H < ATOM 47 2HA GLY A 6 7.335 8.939 7.550 1.00 0.00 H < ATOM 48 N GLY A 7 9.720 7.498 7.735 1.00 0.00 N < ATOM 49 CA GLY A 7 10.738 6.582 8.235 1.00 0.00 C < ATOM 50 C GLY A 7 11.277 5.694 7.121 1.00 0.00 C < ATOM 51 O GLY A 7 11.815 4.617 7.377 1.00 0.00 O < ATOM 52 H GLY A 7 9.976 8.453 7.528 1.00 0.00 H < ATOM 53 1HA GLY A 7 11.554 7.152 8.678 1.00 0.00 H < ATOM 54 2HA GLY A 7 10.314 5.963 9.025 1.00 0.00 H < ATOM 55 N GLY A 8 11.129 6.153 5.882 1.00 0.00 N < ATOM 56 CA GLY A 8 11.338 5.299 4.719 1.00 0.00 C < ATOM 57 C GLY A 8 10.013 4.799 4.158 1.00 0.00 C < ATOM 58 O GLY A 8 9.048 4.605 4.897 1.00 0.00 O < ATOM 59 H GLY A 8 10.865 7.118 5.743 1.00 0.00 H < ATOM 60 1HA GLY A 8 11.876 5.856 3.952 1.00 0.00 H < ATOM 61 2HA GLY A 8 11.962 4.451 4.998 1.00 0.00 H < ATOM 62 N CYS A 9 9.973 4.592 2.846 1.00 0.00 N < ATOM 63 CA CYS A 9 8.731 4.249 2.162 1.00 0.00 C < ATOM 64 C CYS A 9 8.409 2.768 2.314 1.00 0.00 C < ATOM 65 O CYS A 9 9.276 1.967 2.664 1.00 0.00 O < ATOM 66 CB CYS A 9 8.823 4.596 0.676 1.00 0.00 C < ATOM 67 SG CYS A 9 9.770 3.405 -0.303 1.00 0.00 S < ATOM 68 V1 CYS A 9 8.599 2.114 -0.723 1.00 0.00 X < ATOM 69 H CYS A 9 10.824 4.674 2.308 1.00 0.00 H < ATOM 70 HA CYS A 9 7.921 4.829 2.604 1.00 0.00 H < ATOM 71 1HB CYS A 9 7.819 4.657 0.254 1.00 0.00 H < ATOM 72 2HB CYS A 9 9.288 5.574 0.558 1.00 0.00 H < ATOM 73 N GLY A 10 7.157 2.410 2.051 1.00 0.00 N < ATOM 74 CA GLY A 10 6.719 1.023 2.153 1.00 0.00 C < ATOM 75 C GLY A 10 5.723 0.843 3.291 1.00 0.00 C < ATOM 76 O GLY A 10 5.384 1.799 3.989 1.00 0.00 O < ATOM 77 OXT GLY A 10 5.260 -0.241 3.517 1.00 0.00 O < ATOM 78 H GLY A 10 6.492 3.117 1.772 1.00 0.00 H < ATOM 79 1HA GLY A 10 6.262 0.716 1.213 1.00 0.00 H < ATOM 80 2HA GLY A 10 7.584 0.380 2.316 1.00 0.00 H --- > HETATM 10 N DAL A 2 7.552 1.492 -2.850 1.00 0.00 N > HETATM 11 CA DAL A 2 7.577 2.490 -1.788 1.00 0.00 C > HETATM 12 C DAL A 2 6.212 2.623 -1.125 1.00 0.00 C > HETATM 13 O DAL A 2 5.515 1.631 -0.912 1.00 0.00 O > HETATM 14 CB DAL A 2 8.635 2.136 -0.753 1.00 0.00 C > HETATM 15 V1 DAL A 2 9.864 3.423 -0.437 1.00 0.00 X > HETATM 16 H DAL A 2 8.132 0.669 -2.765 1.00 0.00 H > HETATM 17 HA DAL A 2 7.828 3.453 -2.234 1.00 0.00 H > HETATM 18 1HB DAL A 2 9.191 1.247 -1.085 1.00 0.00 H > HETATM 19 2HB DAL A 2 8.149 1.925 0.211 1.00 0.00 H > ATOM 20 N GLY A 3 5.835 3.855 -0.801 1.00 0.00 N > ATOM 21 CA GLY A 3 4.635 4.107 -0.012 1.00 0.00 C > ATOM 22 C GLY A 3 4.336 5.598 0.076 1.00 0.00 C > ATOM 23 O GLY A 3 5.118 6.426 -0.391 1.00 0.00 O > ATOM 24 H GLY A 3 6.395 4.638 -1.109 1.00 0.00 H > ATOM 25 1HA GLY A 3 3.789 3.588 -0.462 1.00 0.00 H > ATOM 26 2HA GLY A 3 4.766 3.699 0.990 1.00 0.00 H > ATOM 27 N GLY A 4 3.200 5.934 0.677 1.00 0.00 N > ATOM 28 CA GLY A 4 2.754 7.320 0.753 1.00 0.00 C > ATOM 29 C GLY A 4 2.974 7.894 2.147 1.00 0.00 C > ATOM 30 O GLY A 4 2.466 8.966 2.475 1.00 0.00 O > ATOM 31 H GLY A 4 2.630 5.210 1.092 1.00 0.00 H > ATOM 32 1HA GLY A 4 3.296 7.917 0.021 1.00 0.00 H > ATOM 33 2HA GLY A 4 1.697 7.377 0.495 1.00 0.00 H > ATOM 34 N GLY A 5 3.735 7.173 2.965 1.00 0.00 N > ATOM 35 CA GLY A 5 3.947 7.561 4.354 1.00 0.00 C > ATOM 36 C GLY A 5 5.248 8.337 4.517 1.00 0.00 C > ATOM 37 O GLY A 5 5.906 8.677 3.534 1.00 0.00 O > ATOM 38 H GLY A 5 4.177 6.336 2.614 1.00 0.00 H > ATOM 39 1HA GLY A 5 3.110 8.171 4.693 1.00 0.00 H > ATOM 40 2HA GLY A 5 3.970 6.670 4.981 1.00 0.00 H > ATOM 41 N GLY A 6 5.614 8.613 5.764 1.00 0.00 N > ATOM 42 CA GLY A 6 6.837 9.349 6.058 1.00 0.00 C > ATOM 43 C GLY A 6 7.830 8.484 6.823 1.00 0.00 C > ATOM 44 O GLY A 6 7.479 7.417 7.327 1.00 0.00 O > ATOM 45 H GLY A 6 5.029 8.306 6.528 1.00 0.00 H > ATOM 46 1HA GLY A 6 7.289 9.691 5.127 1.00 0.00 H > ATOM 47 2HA GLY A 6 6.596 10.237 6.643 1.00 0.00 H > ATOM 48 N GLY A 7 9.072 8.950 6.908 1.00 0.00 N > ATOM 49 CA GLY A 7 10.129 8.198 7.572 1.00 0.00 C > ATOM 50 C GLY A 7 10.810 7.235 6.607 1.00 0.00 C > ATOM 51 O GLY A 7 11.604 6.389 7.017 1.00 0.00 O > ATOM 52 H GLY A 7 9.288 9.849 6.501 1.00 0.00 H > ATOM 53 1HA GLY A 7 10.865 8.889 7.982 1.00 0.00 H > ATOM 54 2HA GLY A 7 9.709 7.642 8.410 1.00 0.00 H > ATOM 55 N GLY A 8 10.494 7.369 5.324 1.00 0.00 N > ATOM 56 CA GLY A 8 10.907 6.390 4.326 1.00 0.00 C > ATOM 57 C GLY A 8 9.705 5.662 3.738 1.00 0.00 C > ATOM 58 O GLY A 8 8.705 5.441 4.422 1.00 0.00 O > ATOM 59 H GLY A 8 9.953 8.171 5.032 1.00 0.00 H > ATOM 60 1HA GLY A 8 11.458 6.890 3.531 1.00 0.00 H > ATOM 61 2HA GLY A 8 11.585 5.669 4.783 1.00 0.00 H > ATOM 62 N CYS A 9 9.808 5.292 2.466 1.00 0.00 N > ATOM 63 CA CYS A 9 8.675 4.737 1.736 1.00 0.00 C > ATOM 64 C CYS A 9 8.419 3.288 2.133 1.00 0.00 C > ATOM 65 O CYS A 9 9.308 2.611 2.649 1.00 0.00 O > ATOM 66 CB CYS A 9 8.918 4.811 0.228 1.00 0.00 C > ATOM 67 SG CYS A 9 9.860 3.418 -0.438 1.00 0.00 S > ATOM 68 V1 CYS A 9 8.640 2.141 -0.751 1.00 0.00 X > ATOM 69 H CYS A 9 10.694 5.398 1.993 1.00 0.00 H > ATOM 70 HA CYS A 9 7.788 5.324 1.974 1.00 0.00 H > ATOM 71 1HB CYS A 9 7.961 4.852 -0.293 1.00 0.00 H > ATOM 72 2HB CYS A 9 9.459 5.728 -0.008 1.00 0.00 H > ATOM 73 N GLY A 10 7.201 2.819 1.888 1.00 0.00 N > ATOM 74 CA GLY A 10 6.829 1.446 2.209 1.00 0.00 C > ATOM 75 C GLY A 10 5.511 1.396 2.970 1.00 0.00 C > ATOM 76 O GLY A 10 4.899 2.429 3.240 1.00 0.00 O > ATOM 77 OXT GLY A 10 5.057 0.340 3.314 1.00 0.00 O > ATOM 78 H GLY A 10 6.514 3.429 1.469 1.00 0.00 H > ATOM 79 1HA GLY A 10 6.745 0.868 1.290 1.00 0.00 H > ATOM 80 2HA GLY A 10 7.617 0.987 2.807 1.00 0.00 H 188,198c188,198 < pose -12.1656 3.15079 10.7502 0.00555 0.05015 -1.53959 3.58277 0 0 0 0 0 0 0.98584 0 0.03117 -5.52247 0 2.1471 0.85244 -7.07013 0 10.9648 0 13.7955 0 20.0185 < GLY:NtermProteinFull_1 -0.48581 0.03201 0.73098 6e-05 0 -0.16109 0.65223 0 0 0 0 0 0 0 0 0 0 0 0.00827 0 0 0 0.79816 0 0 0 1.57482 < DALA:C-conjugated_2 -1.8857 0.72823 1.08696 0.00021 0 -0.43321 0.72173 0 0 0 0 0 0 0.49292 0 0.01558 -2.76123 0 0.31216 0 -0.1007 0 1.32468 0 -0.42927 0 -0.92764 < GLY_3 -1.95437 0.67388 1.61885 0.00014 0 -0.06231 0.35994 0 0 0 0 0 0 0 0 0 0 0 0.05018 0 -1.31883 0 0.79816 0 0.95432 0 1.11995 < GLY_4 -0.40346 0.04145 0.54925 6e-05 0 -0.06509 0.01524 0 0 0 0 0 0 0 0 0 0 0 0.30664 0 -1.11217 0 0.79816 0 2.44851 0 2.5786 < GLY_5 -0.87781 0.08807 1.08154 0.00012 0 -0.18383 -0.01289 0 0 0 0 0 0 0 0 0 0 0 0.00545 0 -1.22781 0 0.79816 0 2.30305 0 1.97405 < GLY_6 -0.8676 0.09015 0.95396 0.00011 0 -0.11119 0.8601 0 0 0 0 0 0 0 0 0 0 0 0.25907 0 -1.12236 0 0.79816 0 2.81498 0 3.67539 < GLY_7 -0.42547 0.03253 0.60426 8e-05 0 -0.02471 0.53066 0 0 0 0 0 0 0 0 0 0 0 0.94421 0 -0.95519 0 0.79816 0 2.45736 0 3.96189 < GLY_8 -1.26214 0.08577 1.53559 6e-05 0 -0.12281 0.6155 0 0 0 0 0 0 0 0 0 0 0 0.23673 0 -1.36701 0 0.79816 0 2.21855 0 2.73839 < CYS:SidechainConjugation_9 -2.3288 1.01029 1.0243 0.00459 0.05015 -0.21627 0.4419 0 0 0 0 0 0 0.49292 0 0.01558 -2.76123 0 0.02437 0.85244 0.13394 0 3.25479 0 1.18302 0 3.18199 < GLY:CtermProteinFull_10 -1.6744 0.3684 1.56451 0.00014 0 -0.15908 -0.60164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.15501 0 0.14107 --- > pose -12.3549 3.68353 11.2251 0.00723 0.05444 -1.608 2.99683 0 0 0 0 0 0 0.98451 0 0.03072 4.96552 0 1.3389 1.50986 -6.93508 0 10.9648 0 13.768 0 30.6314 > GLY:NtermProteinFull_1 -0.50087 0.03021 0.74147 6e-05 0 -0.16112 0.64115 0 0 0 0 0 0 0 0 0 0 0 0.01494 0 0 0 0.79816 0 0 0 1.564 > DALA:C-conjugated_2 -2.01365 0.94123 1.22365 0.00023 0 -0.47636 0.95565 0 0 0 0 0 0 0.49225 0 0.01536 2.48276 0 0.23249 0 -0.03872 0 1.32468 0 -0.41331 0 4.72626 > GLY_3 -2.14182 0.70021 1.91401 0.00013 0 -0.04291 0.05835 0 0 0 0 0 0 0 0 0 0 0 0.08533 0 -1.26953 0 0.79816 0 0.98924 0 1.09118 > GLY_4 -0.4014 0.04498 0.59583 6e-05 0 -0.07089 0.01347 0 0 0 0 0 0 0 0 0 0 0 0.10689 0 -1.11255 0 0.79816 0 2.45494 0 2.4295 > GLY_5 -0.80259 0.08792 1.05827 0.00012 0 -0.16143 -0.03155 0 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 0 0.79816 0 2.29956 0 2.02356 > GLY_6 -0.76108 0.10322 0.86561 0.00011 0 -0.11287 0.84985 0 0 0 0 0 0 0 0 0 0 0 0.02595 0 -1.12174 0 0.79816 0 2.79373 0 3.44094 > GLY_7 -0.37813 0.04712 0.51928 6e-05 0 -0.05102 0.39718 0 0 0 0 0 0 0 0 0 0 0 0.52029 0 -1.06159 0 0.79816 0 2.3561 0 3.14745 > GLY_8 -1.12796 0.10917 1.42069 5e-05 0 -0.13692 0.51371 0 0 0 0 0 0 0 0 0 0 0 0.3244 0 -1.33195 0 0.79816 0 2.24494 0 2.8143 > CYS:SidechainConjugation_9 -2.27772 0.93594 0.91824 0.00629 0.05444 -0.21597 0.45101 0 0 0 0 0 0 0.49225 0 0.01536 2.48276 0 0.02859 1.50986 0.22588 0 3.25479 0 1.23908 0 9.12082 > GLY:CtermProteinFull_10 -1.94968 0.68353 1.96808 0.00014 0 -0.1785 -0.85198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.19633 0 0.27342 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0003.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0003.pdb 14c14 < ATOM 4 O GLY A 1 3.717 2.224 0.691 1.00 0.00 O --- > ATOM 4 O GLY A 1 3.389 2.347 0.872 1.00 0.00 O 20,90c20,90 < HETATM 10 N DAL A 2 4.557 2.909 2.662 1.00 0.00 N < HETATM 11 CA DAL A 2 4.885 4.248 2.187 1.00 0.00 C < HETATM 12 C DAL A 2 3.663 4.935 1.591 1.00 0.00 C < HETATM 13 O DAL A 2 2.556 4.820 2.117 1.00 0.00 O < HETATM 14 CB DAL A 2 5.463 5.085 3.319 1.00 0.00 C < HETATM 15 V1 DAL A 2 6.558 4.199 4.450 1.00 0.00 X < HETATM 16 H DAL A 2 4.731 2.674 3.629 1.00 0.00 H < HETATM 17 HA DAL A 2 5.633 4.154 1.400 1.00 0.00 H < HETATM 18 1HB DAL A 2 4.644 5.491 3.930 1.00 0.00 H < HETATM 19 2HB DAL A 2 6.052 5.914 2.898 1.00 0.00 H < ATOM 20 N GLY A 3 3.871 5.649 0.490 1.00 0.00 N < ATOM 21 CA GLY A 3 2.775 6.294 -0.224 1.00 0.00 C < ATOM 22 C GLY A 3 2.614 5.715 -1.624 1.00 0.00 C < ATOM 23 O GLY A 3 1.905 6.276 -2.459 1.00 0.00 O < ATOM 24 H GLY A 3 4.813 5.749 0.138 1.00 0.00 H < ATOM 25 1HA GLY A 3 1.849 6.163 0.337 1.00 0.00 H < ATOM 26 2HA GLY A 3 2.963 7.365 -0.288 1.00 0.00 H < ATOM 27 N GLY A 4 3.275 4.591 -1.874 1.00 0.00 N < ATOM 28 CA GLY A 4 3.349 4.028 -3.216 1.00 0.00 C < ATOM 29 C GLY A 4 3.471 2.510 -3.171 1.00 0.00 C < ATOM 30 O GLY A 4 3.496 1.848 -4.209 1.00 0.00 O < ATOM 31 H GLY A 4 3.739 4.114 -1.114 1.00 0.00 H < ATOM 32 1HA GLY A 4 2.459 4.308 -3.778 1.00 0.00 H < ATOM 33 2HA GLY A 4 4.206 4.449 -3.741 1.00 0.00 H < ATOM 34 N GLY A 5 3.546 1.963 -1.963 1.00 0.00 N < ATOM 35 CA GLY A 5 3.759 0.532 -1.781 1.00 0.00 C < ATOM 36 C GLY A 5 5.227 0.223 -1.516 1.00 0.00 C < ATOM 37 O GLY A 5 6.086 1.099 -1.628 1.00 0.00 O < ATOM 38 H GLY A 5 3.453 2.554 -1.149 1.00 0.00 H < ATOM 39 1HA GLY A 5 3.153 0.177 -0.948 1.00 0.00 H < ATOM 40 2HA GLY A 5 3.426 -0.001 -2.671 1.00 0.00 H < ATOM 41 N GLY A 6 5.510 -1.027 -1.166 1.00 0.00 N < ATOM 42 CA GLY A 6 6.874 -1.451 -0.873 1.00 0.00 C < ATOM 43 C GLY A 6 7.084 -1.634 0.624 1.00 0.00 C < ATOM 44 O GLY A 6 6.370 -1.049 1.438 1.00 0.00 O < ATOM 45 H GLY A 6 4.761 -1.701 -1.100 1.00 0.00 H < ATOM 46 1HA GLY A 6 7.083 -2.386 -1.391 1.00 0.00 H < ATOM 47 2HA GLY A 6 7.575 -0.709 -1.254 1.00 0.00 H < ATOM 48 N GLY A 7 8.069 -2.451 0.983 1.00 0.00 N < ATOM 49 CA GLY A 7 8.340 -2.757 2.382 1.00 0.00 C < ATOM 50 C GLY A 7 9.492 -1.915 2.917 1.00 0.00 C < ATOM 51 O GLY A 7 9.949 -2.114 4.042 1.00 0.00 O < ATOM 52 H GLY A 7 8.645 -2.871 0.267 1.00 0.00 H < ATOM 53 1HA GLY A 7 7.445 -2.573 2.975 1.00 0.00 H < ATOM 54 2HA GLY A 7 8.581 -3.815 2.483 1.00 0.00 H < ATOM 55 N GLY A 8 9.957 -0.973 2.103 1.00 0.00 N < ATOM 56 CA GLY A 8 11.045 -0.087 2.499 1.00 0.00 C < ATOM 57 C GLY A 8 10.549 1.014 3.427 1.00 0.00 C < ATOM 58 O GLY A 8 11.267 1.453 4.325 1.00 0.00 O < ATOM 59 H GLY A 8 9.546 -0.868 1.186 1.00 0.00 H < ATOM 60 1HA GLY A 8 11.822 -0.666 2.999 1.00 0.00 H < ATOM 61 2HA GLY A 8 11.496 0.355 1.611 1.00 0.00 H < ATOM 62 N CYS A 9 9.317 1.458 3.204 1.00 0.00 N < ATOM 63 CA CYS A 9 8.650 2.366 4.129 1.00 0.00 C < ATOM 64 C CYS A 9 7.870 1.599 5.189 1.00 0.00 C < ATOM 65 O CYS A 9 6.962 0.831 4.870 1.00 0.00 O < ATOM 66 CB CYS A 9 7.699 3.297 3.378 1.00 0.00 C < ATOM 67 SG CYS A 9 6.554 4.203 4.446 1.00 0.00 S < ATOM 68 V1 CYS A 9 5.467 5.082 3.323 1.00 0.00 X < ATOM 69 H CYS A 9 8.829 1.158 2.372 1.00 0.00 H < ATOM 70 HA CYS A 9 9.409 2.972 4.626 1.00 0.00 H < ATOM 71 1HB CYS A 9 8.277 4.026 2.809 1.00 0.00 H < ATOM 72 2HB CYS A 9 7.110 2.719 2.666 1.00 0.00 H < ATOM 73 N GLY A 10 8.230 1.810 6.450 1.00 0.00 N < ATOM 74 CA GLY A 10 7.584 1.115 7.558 1.00 0.00 C < ATOM 75 C GLY A 10 7.999 1.710 8.897 1.00 0.00 C < ATOM 76 O GLY A 10 8.785 2.655 8.951 1.00 0.00 O < ATOM 77 OXT GLY A 10 7.558 1.256 9.917 1.00 0.00 O < ATOM 78 H GLY A 10 8.970 2.468 6.647 1.00 0.00 H < ATOM 79 1HA GLY A 10 6.502 1.181 7.446 1.00 0.00 H < ATOM 80 2HA GLY A 10 7.847 0.058 7.527 1.00 0.00 H --- > HETATM 10 N DAL A 2 4.927 2.770 2.459 1.00 0.00 N > HETATM 11 CA DAL A 2 5.250 4.098 1.951 1.00 0.00 C > HETATM 12 C DAL A 2 4.012 4.985 1.901 1.00 0.00 C > HETATM 13 O DAL A 2 3.132 4.887 2.756 1.00 0.00 O > HETATM 14 CB DAL A 2 6.330 4.744 2.806 1.00 0.00 C > HETATM 15 V1 DAL A 2 7.719 3.670 3.233 1.00 0.00 X > HETATM 16 H DAL A 2 5.393 2.434 3.289 1.00 0.00 H > HETATM 17 HA DAL A 2 5.624 3.989 0.933 1.00 0.00 H > HETATM 18 1HB DAL A 2 5.892 5.082 3.757 1.00 0.00 H > HETATM 19 2HB DAL A 2 6.754 5.607 2.272 1.00 0.00 H > ATOM 20 N GLY A 3 3.951 5.852 0.896 1.00 0.00 N > ATOM 21 CA GLY A 3 2.802 6.729 0.709 1.00 0.00 C > ATOM 22 C GLY A 3 2.001 6.332 -0.525 1.00 0.00 C > ATOM 23 O GLY A 3 0.886 6.809 -0.732 1.00 0.00 O > ATOM 24 H GLY A 3 4.721 5.904 0.244 1.00 0.00 H > ATOM 25 1HA GLY A 3 2.163 6.685 1.591 1.00 0.00 H > ATOM 26 2HA GLY A 3 3.143 7.759 0.610 1.00 0.00 H > ATOM 27 N GLY A 4 2.577 5.456 -1.341 1.00 0.00 N > ATOM 28 CA GLY A 4 1.965 5.072 -2.608 1.00 0.00 C > ATOM 29 C GLY A 4 2.036 3.565 -2.819 1.00 0.00 C > ATOM 30 O GLY A 4 1.682 3.061 -3.885 1.00 0.00 O > ATOM 31 H GLY A 4 3.461 5.045 -1.077 1.00 0.00 H > ATOM 32 1HA GLY A 4 0.925 5.397 -2.623 1.00 0.00 H > ATOM 33 2HA GLY A 4 2.473 5.582 -3.426 1.00 0.00 H > ATOM 34 N GLY A 5 2.495 2.850 -1.798 1.00 0.00 N > ATOM 35 CA GLY A 5 2.725 1.415 -1.910 1.00 0.00 C > ATOM 36 C GLY A 5 4.165 1.117 -2.308 1.00 0.00 C > ATOM 37 O GLY A 5 4.981 2.028 -2.447 1.00 0.00 O > ATOM 38 H GLY A 5 2.689 3.313 -0.921 1.00 0.00 H > ATOM 39 1HA GLY A 5 2.500 0.935 -0.957 1.00 0.00 H > ATOM 40 2HA GLY A 5 2.045 0.994 -2.650 1.00 0.00 H > ATOM 41 N GLY A 6 4.470 -0.163 -2.490 1.00 0.00 N > ATOM 42 CA GLY A 6 5.801 -0.580 -2.914 1.00 0.00 C > ATOM 43 C GLY A 6 6.627 -1.073 -1.733 1.00 0.00 C > ATOM 44 O GLY A 6 6.303 -0.797 -0.578 1.00 0.00 O > ATOM 45 H GLY A 6 3.762 -0.865 -2.330 1.00 0.00 H > ATOM 46 1HA GLY A 6 5.715 -1.372 -3.658 1.00 0.00 H > ATOM 47 2HA GLY A 6 6.309 0.257 -3.394 1.00 0.00 H > ATOM 48 N GLY A 7 7.696 -1.805 -2.029 1.00 0.00 N > ATOM 49 CA GLY A 7 8.566 -2.345 -0.991 1.00 0.00 C > ATOM 50 C GLY A 7 9.820 -1.496 -0.826 1.00 0.00 C > ATOM 51 O GLY A 7 10.751 -1.878 -0.117 1.00 0.00 O > ATOM 52 H GLY A 7 7.911 -1.992 -2.998 1.00 0.00 H > ATOM 53 1HA GLY A 7 8.023 -2.387 -0.047 1.00 0.00 H > ATOM 54 2HA GLY A 7 8.845 -3.367 -1.246 1.00 0.00 H > ATOM 55 N GLY A 8 9.838 -0.343 -1.486 1.00 0.00 N > ATOM 56 CA GLY A 8 10.990 0.549 -1.437 1.00 0.00 C > ATOM 57 C GLY A 8 10.906 1.494 -0.245 1.00 0.00 C > ATOM 58 O GLY A 8 11.865 2.198 0.070 1.00 0.00 O > ATOM 59 H GLY A 8 9.033 -0.077 -2.035 1.00 0.00 H > ATOM 60 1HA GLY A 8 11.904 -0.040 -1.375 1.00 0.00 H > ATOM 61 2HA GLY A 8 11.042 1.127 -2.360 1.00 0.00 H > ATOM 62 N CYS A 9 9.753 1.503 0.415 1.00 0.00 N > ATOM 63 CA CYS A 9 9.557 2.327 1.602 1.00 0.00 C > ATOM 64 C CYS A 9 9.941 1.570 2.867 1.00 0.00 C > ATOM 65 O CYS A 9 9.365 0.527 3.177 1.00 0.00 O > ATOM 66 CB CYS A 9 8.100 2.780 1.708 1.00 0.00 C > ATOM 67 SG CYS A 9 7.714 3.675 3.232 1.00 0.00 S > ATOM 68 V1 CYS A 9 6.335 4.740 2.808 1.00 0.00 X > ATOM 69 H CYS A 9 8.993 0.925 0.086 1.00 0.00 H > ATOM 70 HA CYS A 9 10.190 3.210 1.519 1.00 0.00 H > ATOM 71 1HB CYS A 9 7.859 3.429 0.866 1.00 0.00 H > ATOM 72 2HB CYS A 9 7.444 1.912 1.651 1.00 0.00 H > ATOM 73 N GLY A 10 10.917 2.102 3.595 1.00 0.00 N > ATOM 74 CA GLY A 10 11.399 1.463 4.814 1.00 0.00 C > ATOM 75 C GLY A 10 12.250 2.420 5.639 1.00 0.00 C > ATOM 76 O GLY A 10 12.455 3.571 5.254 1.00 0.00 O > ATOM 77 OXT GLY A 10 12.728 2.055 6.677 1.00 0.00 O > ATOM 78 H GLY A 10 11.335 2.972 3.297 1.00 0.00 H > ATOM 79 1HA GLY A 10 10.550 1.121 5.406 1.00 0.00 H > ATOM 80 2HA GLY A 10 11.985 0.581 4.554 1.00 0.00 H 188,198c188,198 < pose -12.8875 2.0253 12.9721 0.00551 0.04624 -1.22196 -3.01826 0 -0.83314 0 0 0 0 0.98233 0 0.03089 -6.54399 0 1.13037 0.94107 -6.74258 0 10.9648 0 15.0012 0 12.8524 < GLY:NtermProteinFull_1 -2.59284 0.21154 2.35059 0.00012 0 -0.14786 -2.94745 0 0 0 0 0 0 0 0 0 0 0 0.12005 0 0 0 0.79816 0 0 0 -2.2077 < DALA:C-conjugated_2 -1.45645 0.62436 1.6076 0.00017 0 -0.29579 -0.00897 0 0 0 0 0 0 0.49116 0 0.01545 -3.27199 0 0.10969 0 -0.05757 0 1.32468 0 -0.39018 0 -1.30783 < GLY_3 -0.67249 0.05343 0.72021 6e-05 0 0.0092 0.21276 0 0 0 0 0 0 0 0 0 0 0 0.36652 0 -1.11462 0 0.79816 0 0.94483 0 1.31807 < GLY_4 -0.80514 0.06755 0.982 6e-05 0 -0.05155 -0.20214 0 0 0 0 0 0 0 0 0 0 0 0.1067 0 -1.11672 0 0.79816 0 3.37597 0 3.15488 < GLY_5 -1.60106 0.19767 1.74732 0.00011 0 -0.04745 -0.52505 0 0 0 0 0 0 0 0 0 0 0 0.00172 0 -1.233 0 0.79816 0 3.2937 0 2.63213 < GLY_6 -1.25629 0.12452 1.477 8e-05 0 -0.14252 0.13347 0 0 0 0 0 0 0 0 0 0 0 0.0369 0 -1.32275 0 0.79816 0 2.56909 0 2.41766 < GLY_7 -0.78711 0.05851 0.84288 5e-05 0 -0.13709 0.46888 0 0 0 0 0 0 0 0 0 0 0 0.00344 0 -1.10951 0 0.79816 0 2.24048 0 2.37869 < GLY_8 -0.82332 0.08454 0.96731 0.00011 0 -0.08549 0.40911 0 0 0 0 0 0 0 0 0 0 0 0.44957 0 -0.84698 0 0.79816 0 1.92515 0 2.87816 < CYS:SidechainConjugation_9 -2.4023 0.5965 1.78807 0.0046 0.04624 -0.2886 -0.33897 0 0 0 0 0 0 0.49116 0 0.01545 -3.27199 0 -0.06423 0.94107 0.05857 0 3.25479 0 1.02161 0 1.85198 < GLY:CtermProteinFull_10 -0.49051 0.00667 0.48917 0.00015 0 -0.0348 -0.2199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.02058 0 0.56951 --- > pose -11.0664 1.71208 11.2498 0.00433 0.04095 -1.26845 -0.80112 0 -0.18145 0 0 0 0 0.98261 0 0.03093 4.25032 0 0.39965 0.38328 -6.94957 0 10.9648 0 13.6357 0 23.3874 > GLY:NtermProteinFull_1 -1.80715 0.17042 1.76771 6e-05 0 -0.14934 -1.60955 0 0 0 0 0 0 0 0 0 0 0 0.04511 0 0 0 0.79816 0 0 0 -0.78457 > DALA:C-conjugated_2 -1.34603 0.45072 1.31502 0.00015 0 -0.26923 0.10043 0 0 0 0 0 0 0.4913 0 0.01547 2.12516 0 0.05492 0 -0.14867 0 1.32468 0 -0.39581 0 3.71811 > GLY_3 -0.70614 0.0639 0.79221 6e-05 0 -0.01221 0.43393 0 0 0 0 0 0 0 0 0 0 0 0.13276 0 -1.11174 0 0.79816 0 0.839 0 1.22994 > GLY_4 -0.73246 0.06579 0.90283 5e-05 0 -0.05386 0.06405 0 0 0 0 0 0 0 0 0 0 0 0.17097 0 -1.1142 0 0.79816 0 2.88505 0 2.98638 > GLY_5 -1.55082 0.18393 1.77178 0.00012 0 -0.11348 -0.73444 0 0 0 0 0 0 0 0 0 0 0 0.02255 0 -1.16358 0 0.79816 0 2.91089 0 2.12511 > GLY_6 -0.946 0.08565 1.17423 9e-05 0 -0.14676 0.38618 0 0 0 0 0 0 0 0 0 0 0 0.00077 0 -1.29835 0 0.79816 0 2.53208 0 2.58607 > GLY_7 -0.68697 0.10541 0.76406 5e-05 0 -0.14073 0.58101 0 0 0 0 0 0 0 0 0 0 0 0.01057 0 -1.1108 0 0.79816 0 2.23516 0 2.55591 > GLY_8 -0.799 0.09257 0.91929 6e-05 0 -0.09017 0.14084 0 0 0 0 0 0 0 0 0 0 0 0.02604 0 -1.05831 0 0.79816 0 1.77258 0 1.80206 > CYS:SidechainConjugation_9 -2.04686 0.48686 1.42412 0.00353 0.04095 -0.27123 0.02512 0 0 0 0 0 0 0.4913 0 0.01547 2.12516 0 -0.06404 0.38328 0.05608 0 3.25479 0 0.8328 0 6.75733 > GLY:CtermProteinFull_10 -0.44502 0.00683 0.4186 0.00015 0 -0.02145 -0.18871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.02394 0 0.59251 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0004.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0004.pdb 11,90c11,90 < ATOM 1 N GLY A 1 1.218 3.385 2.247 1.00 0.00 N < ATOM 2 CA GLY A 1 2.482 2.802 1.813 1.00 0.00 C < ATOM 3 C GLY A 1 3.043 3.539 0.604 1.00 0.00 C < ATOM 4 O GLY A 1 3.183 4.762 0.621 1.00 0.00 O < ATOM 5 1H GLY A 1 0.873 2.883 3.040 1.00 0.00 H < ATOM 6 2H GLY A 1 1.361 4.343 2.496 1.00 0.00 H < ATOM 7 3H GLY A 1 0.552 3.330 1.503 1.00 0.00 H < ATOM 8 1HA GLY A 1 3.200 2.839 2.632 1.00 0.00 H < ATOM 9 2HA GLY A 1 2.331 1.751 1.565 1.00 0.00 H < HETATM 10 N DAL A 2 3.363 2.789 -0.444 1.00 0.00 N < HETATM 11 CA DAL A 2 3.896 3.372 -1.670 1.00 0.00 C < HETATM 12 C DAL A 2 5.202 4.111 -1.407 1.00 0.00 C < HETATM 13 O DAL A 2 5.457 5.166 -1.986 1.00 0.00 O < HETATM 14 CB DAL A 2 4.101 2.294 -2.724 1.00 0.00 C < HETATM 15 V1 DAL A 2 4.679 2.887 -4.330 1.00 0.00 X < HETATM 16 H DAL A 2 3.234 1.788 -0.391 1.00 0.00 H < HETATM 17 HA DAL A 2 3.171 4.097 -2.043 1.00 0.00 H < HETATM 18 1HB DAL A 2 3.150 1.773 -2.907 1.00 0.00 H < HETATM 19 2HB DAL A 2 4.851 1.572 -2.369 1.00 0.00 H < ATOM 20 N GLY A 3 6.026 3.550 -0.528 1.00 0.00 N < ATOM 21 CA GLY A 3 7.347 4.102 -0.256 1.00 0.00 C < ATOM 22 C GLY A 3 8.409 3.446 -1.129 1.00 0.00 C < ATOM 23 O GLY A 3 8.207 3.248 -2.327 1.00 0.00 O < ATOM 24 H GLY A 3 5.730 2.719 -0.037 1.00 0.00 H < ATOM 25 1HA GLY A 3 7.336 5.177 -0.437 1.00 0.00 H < ATOM 26 2HA GLY A 3 7.594 3.956 0.795 1.00 0.00 H < ATOM 27 N GLY A 4 9.543 3.111 -0.522 1.00 0.00 N < ATOM 28 CA GLY A 4 10.669 2.550 -1.258 1.00 0.00 C < ATOM 29 C GLY A 4 10.581 1.031 -1.326 1.00 0.00 C < ATOM 30 O GLY A 4 11.584 0.351 -1.546 1.00 0.00 O < ATOM 31 H GLY A 4 9.625 3.248 0.475 1.00 0.00 H < ATOM 32 1HA GLY A 4 10.687 2.962 -2.266 1.00 0.00 H < ATOM 33 2HA GLY A 4 11.601 2.843 -0.775 1.00 0.00 H < ATOM 34 N GLY A 5 9.377 0.504 -1.136 1.00 0.00 N < ATOM 35 CA GLY A 5 9.163 -0.939 -1.135 1.00 0.00 C < ATOM 36 C GLY A 5 8.891 -1.456 -2.541 1.00 0.00 C < ATOM 37 O GLY A 5 8.911 -2.663 -2.784 1.00 0.00 O < ATOM 38 H GLY A 5 8.589 1.118 -0.988 1.00 0.00 H < ATOM 39 1HA GLY A 5 10.040 -1.436 -0.723 1.00 0.00 H < ATOM 40 2HA GLY A 5 8.322 -1.181 -0.485 1.00 0.00 H < ATOM 41 N GLY A 6 8.637 -0.536 -3.466 1.00 0.00 N < ATOM 42 CA GLY A 6 8.413 -0.894 -4.861 1.00 0.00 C < ATOM 43 C GLY A 6 7.997 0.320 -5.682 1.00 0.00 C < ATOM 44 O GLY A 6 7.615 1.353 -5.130 1.00 0.00 O < ATOM 45 H GLY A 6 8.598 0.436 -3.195 1.00 0.00 H < ATOM 46 1HA GLY A 6 9.323 -1.324 -5.277 1.00 0.00 H < ATOM 47 2HA GLY A 6 7.640 -1.660 -4.921 1.00 0.00 H < ATOM 48 N GLY A 7 8.074 0.191 -7.002 1.00 0.00 N < ATOM 49 CA GLY A 7 7.715 1.281 -7.901 1.00 0.00 C < ATOM 50 C GLY A 7 6.310 1.096 -8.459 1.00 0.00 C < ATOM 51 O GLY A 7 5.876 1.843 -9.335 1.00 0.00 O < ATOM 52 H GLY A 7 8.388 -0.686 -7.393 1.00 0.00 H < ATOM 53 1HA GLY A 7 7.775 2.229 -7.366 1.00 0.00 H < ATOM 54 2HA GLY A 7 8.432 1.328 -8.720 1.00 0.00 H < ATOM 55 N GLY A 8 5.602 0.095 -7.946 1.00 0.00 N < ATOM 56 CA GLY A 8 4.267 -0.229 -8.434 1.00 0.00 C < ATOM 57 C GLY A 8 3.193 0.300 -7.494 1.00 0.00 C < ATOM 58 O GLY A 8 2.150 -0.328 -7.311 1.00 0.00 O < ATOM 59 H GLY A 8 5.999 -0.456 -7.198 1.00 0.00 H < ATOM 60 1HA GLY A 8 4.130 0.198 -9.427 1.00 0.00 H < ATOM 61 2HA GLY A 8 4.169 -1.310 -8.534 1.00 0.00 H < ATOM 62 N CYS A 9 3.453 1.459 -6.898 1.00 0.00 N < ATOM 63 CA CYS A 9 2.535 2.046 -5.930 1.00 0.00 C < ATOM 64 C CYS A 9 1.229 2.465 -6.592 1.00 0.00 C < ATOM 65 O CYS A 9 1.223 2.946 -7.726 1.00 0.00 O < ATOM 66 CB CYS A 9 3.171 3.261 -5.254 1.00 0.00 C < ATOM 67 SG CYS A 9 4.677 2.885 -4.324 1.00 0.00 S < ATOM 68 V1 CYS A 9 4.103 2.297 -2.730 1.00 0.00 X < ATOM 69 H CYS A 9 4.309 1.946 -7.123 1.00 0.00 H < ATOM 70 HA CYS A 9 2.314 1.300 -5.166 1.00 0.00 H < ATOM 71 1HB CYS A 9 3.418 4.009 -6.007 1.00 0.00 H < ATOM 72 2HB CYS A 9 2.455 3.712 -4.567 1.00 0.00 H < ATOM 73 N GLY A 10 0.124 2.281 -5.879 1.00 0.00 N < ATOM 74 CA GLY A 10 -1.185 2.694 -6.373 1.00 0.00 C < ATOM 75 C GLY A 10 -2.188 2.822 -5.234 1.00 0.00 C < ATOM 76 O GLY A 10 -1.856 2.588 -4.072 1.00 0.00 O < ATOM 77 OXT GLY A 10 -3.318 3.154 -5.464 1.00 0.00 O < ATOM 78 H GLY A 10 0.191 1.844 -4.971 1.00 0.00 H < ATOM 79 1HA GLY A 10 -1.093 3.648 -6.891 1.00 0.00 H < ATOM 80 2HA GLY A 10 -1.545 1.967 -7.100 1.00 0.00 H --- > ATOM 1 N GLY A 1 5.810 -1.175 0.521 1.00 0.00 N > ATOM 2 CA GLY A 1 4.482 -0.858 0.008 1.00 0.00 C > ATOM 3 C GLY A 1 4.499 -0.704 -1.507 1.00 0.00 C > ATOM 4 O GLY A 1 4.708 -1.674 -2.237 1.00 0.00 O > ATOM 5 1H GLY A 1 5.770 -1.271 1.516 1.00 0.00 H > ATOM 6 2H GLY A 1 6.127 -2.033 0.117 1.00 0.00 H > ATOM 7 3H GLY A 1 6.444 -0.440 0.282 1.00 0.00 H > ATOM 8 1HA GLY A 1 3.785 -1.647 0.290 1.00 0.00 H > ATOM 9 2HA GLY A 1 4.126 0.064 0.467 1.00 0.00 H > HETATM 10 N DAL A 2 4.279 0.520 -1.975 1.00 0.00 N > HETATM 11 CA DAL A 2 4.339 0.817 -3.401 1.00 0.00 C > HETATM 12 C DAL A 2 3.349 -0.036 -4.184 1.00 0.00 C > HETATM 13 O DAL A 2 3.594 -0.387 -5.338 1.00 0.00 O > HETATM 14 CB DAL A 2 4.072 2.295 -3.646 1.00 0.00 C > HETATM 15 V1 DAL A 2 4.159 2.818 -5.373 1.00 0.00 X > HETATM 16 H DAL A 2 4.064 1.263 -1.326 1.00 0.00 H > HETATM 17 HA DAL A 2 5.341 0.576 -3.755 1.00 0.00 H > HETATM 18 1HB DAL A 2 4.813 2.897 -3.099 1.00 0.00 H > HETATM 19 2HB DAL A 2 3.062 2.549 -3.293 1.00 0.00 H > ATOM 20 N GLY A 3 2.230 -0.367 -3.549 1.00 0.00 N > ATOM 21 CA GLY A 3 1.146 -1.072 -4.224 1.00 0.00 C > ATOM 22 C GLY A 3 1.628 -2.397 -4.802 1.00 0.00 C > ATOM 23 O GLY A 3 0.989 -2.968 -5.686 1.00 0.00 O > ATOM 24 H GLY A 3 2.126 -0.124 -2.574 1.00 0.00 H > ATOM 25 1HA GLY A 3 0.335 -1.253 -3.519 1.00 0.00 H > ATOM 26 2HA GLY A 3 0.746 -0.447 -5.021 1.00 0.00 H > ATOM 27 N GLY A 4 2.758 -2.881 -4.299 1.00 0.00 N > ATOM 28 CA GLY A 4 3.293 -4.170 -4.719 1.00 0.00 C > ATOM 29 C GLY A 4 4.225 -4.017 -5.914 1.00 0.00 C > ATOM 30 O GLY A 4 4.482 -4.978 -6.640 1.00 0.00 O > ATOM 31 H GLY A 4 3.259 -2.342 -3.608 1.00 0.00 H > ATOM 32 1HA GLY A 4 3.832 -4.628 -3.889 1.00 0.00 H > ATOM 33 2HA GLY A 4 2.472 -4.839 -4.976 1.00 0.00 H > ATOM 34 N GLY A 5 4.727 -2.804 -6.115 1.00 0.00 N > ATOM 35 CA GLY A 5 5.749 -2.555 -7.125 1.00 0.00 C > ATOM 36 C GLY A 5 5.304 -1.477 -8.105 1.00 0.00 C > ATOM 37 O GLY A 5 5.315 -1.685 -9.318 1.00 0.00 O > ATOM 38 H GLY A 5 4.393 -2.034 -5.553 1.00 0.00 H > ATOM 39 1HA GLY A 5 6.675 -2.249 -6.638 1.00 0.00 H > ATOM 40 2HA GLY A 5 5.960 -3.478 -7.664 1.00 0.00 H > ATOM 41 N GLY A 6 4.911 -0.325 -7.571 1.00 0.00 N > ATOM 42 CA GLY A 6 4.565 0.824 -8.399 1.00 0.00 C > ATOM 43 C GLY A 6 3.055 0.996 -8.499 1.00 0.00 C > ATOM 44 O GLY A 6 2.565 1.831 -9.259 1.00 0.00 O > ATOM 45 H GLY A 6 4.851 -0.243 -6.566 1.00 0.00 H > ATOM 46 1HA GLY A 6 5.011 1.724 -7.976 1.00 0.00 H > ATOM 47 2HA GLY A 6 4.987 0.695 -9.396 1.00 0.00 H > ATOM 48 N GLY A 7 2.322 0.202 -7.727 1.00 0.00 N > ATOM 49 CA GLY A 7 0.871 0.137 -7.854 1.00 0.00 C > ATOM 50 C GLY A 7 0.215 1.408 -7.330 1.00 0.00 C > ATOM 51 O GLY A 7 -0.334 1.426 -6.228 1.00 0.00 O > ATOM 52 H GLY A 7 2.781 -0.373 -7.035 1.00 0.00 H > ATOM 53 1HA GLY A 7 0.603 -0.011 -8.900 1.00 0.00 H > ATOM 54 2HA GLY A 7 0.495 -0.724 -7.301 1.00 0.00 H > ATOM 55 N GLY A 8 0.276 2.470 -8.126 1.00 0.00 N > ATOM 56 CA GLY A 8 -0.275 3.760 -7.726 1.00 0.00 C > ATOM 57 C GLY A 8 0.798 4.650 -7.112 1.00 0.00 C > ATOM 58 O GLY A 8 0.491 5.631 -6.434 1.00 0.00 O > ATOM 59 H GLY A 8 0.715 2.382 -9.031 1.00 0.00 H > ATOM 60 1HA GLY A 8 -0.711 4.254 -8.594 1.00 0.00 H > ATOM 61 2HA GLY A 8 -1.079 3.605 -7.007 1.00 0.00 H > ATOM 62 N CYS A 9 2.057 4.304 -7.355 1.00 0.00 N > ATOM 63 CA CYS A 9 3.178 5.034 -6.775 1.00 0.00 C > ATOM 64 C CYS A 9 4.417 4.930 -7.655 1.00 0.00 C > ATOM 65 O CYS A 9 4.445 4.163 -8.617 1.00 0.00 O > ATOM 66 CB CYS A 9 3.504 4.502 -5.379 1.00 0.00 C > ATOM 67 SG CYS A 9 4.159 2.816 -5.367 1.00 0.00 S > ATOM 68 V1 CYS A 9 4.073 2.297 -3.653 1.00 0.00 X > ATOM 69 H CYS A 9 2.243 3.514 -7.956 1.00 0.00 H > ATOM 70 HA CYS A 9 2.899 6.085 -6.690 1.00 0.00 H > ATOM 71 1HB CYS A 9 4.237 5.152 -4.904 1.00 0.00 H > ATOM 72 2HB CYS A 9 2.604 4.518 -4.765 1.00 0.00 H > ATOM 73 N GLY A 10 5.442 5.707 -7.319 1.00 0.00 N > ATOM 74 CA GLY A 10 6.704 5.666 -8.047 1.00 0.00 C > ATOM 75 C GLY A 10 7.589 6.852 -7.682 1.00 0.00 C > ATOM 76 O GLY A 10 7.211 7.692 -6.866 1.00 0.00 O > ATOM 77 OXT GLY A 10 8.668 6.974 -8.191 1.00 0.00 O > ATOM 78 H GLY A 10 5.344 6.341 -6.539 1.00 0.00 H > ATOM 79 1HA GLY A 10 7.225 4.736 -7.822 1.00 0.00 H > ATOM 80 2HA GLY A 10 6.507 5.672 -9.119 1.00 0.00 H 188,198c188,198 < pose -10.1126 1.40667 9.42028 0.00297 0.01137 -1.14432 4.34573 0 0 0 0 0 0 0.98601 0 0.0309 -8.38154 0 0.1851 0.37139 -7.0847 0 10.9648 0 14.521 0 15.5231 < GLY:NtermProteinFull_1 -0.50606 0.11781 0.54741 3e-05 0 -0.07508 0.53909 0 0 0 0 0 0 0 0 0 0 0 0.00287 0 0 0 0.79816 0 0 0 1.42422 < DALA:C-conjugated_2 -1.11095 0.14439 0.74506 0.00022 0 -0.08677 0.80955 0 0 0 0 0 0 0.493 0 0.01545 -4.19077 0 -0.00597 0 -0.3227 0 1.32468 0 -0.25468 0 -2.43949 < GLY_3 -1.53579 0.32006 1.64955 3e-05 0 -0.08461 1.01205 0 0 0 0 0 0 0 0 0 0 0 0.07838 0 -1.37902 0 0.79816 0 1.26954 0 2.12835 < GLY_4 -0.60742 0.07515 0.67798 8e-05 0 -0.10136 0.35399 0 0 0 0 0 0 0 0 0 0 0 0.01991 0 -1.07517 0 0.79816 0 2.89235 0 3.03367 < GLY_5 -0.68465 0.22403 0.81 6e-05 0 -0.091 0.31524 0 0 0 0 0 0 0 0 0 0 0 0.03397 0 -1.06222 0 0.79816 0 2.19956 0 2.54315 < GLY_6 -1.43367 0.12946 1.5755 0.00012 0 -0.23401 0.87701 0 0 0 0 0 0 0 0 0 0 0 0.00122 0 -1.34949 0 0.79816 0 2.31159 0 2.6759 < GLY_7 -0.72271 0.10866 0.62981 5e-05 0 -0.11128 0.31374 0 0 0 0 0 0 0 0 0 0 0 0.0453 0 -1.11009 0 0.79816 0 2.41493 0 2.36658 < GLY_8 -0.93296 0.09293 0.93354 0.00011 0 -0.09596 0.02166 0 0 0 0 0 0 0 0 0 0 0 0.04274 0 -1.03237 0 0.79816 0 2.59966 0 2.42753 < CYS:SidechainConjugation_9 -2.23173 0.1875 1.43972 0.00213 0.01137 -0.27258 0.2815 0 0 0 0 0 0 0.493 0 0.01545 -4.19077 0 -0.03332 0.37139 0.24636 0 3.25479 0 1.37647 0 0.95128 < GLY:CtermProteinFull_10 -0.34661 0.00667 0.41171 0.00015 0 0.00831 -0.1781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.28842 0 0.41187 --- > pose -19.0023 3.22487 17.6232 0.00417 0.0419 -0.52405 -6.70033 0 -4.81315 -0.88944 0 0 0 0.98308 0 0.03069 1.72734 0 1.04836 0.07997 -6.0733 0 10.9648 0 17.1649 0 14.8906 > GLY:NtermProteinFull_1 -0.97223 0.22466 1.17718 4e-05 0 -0.00647 -0.48071 0 0 0 0 0 0 0 0 0 0 0 0.06186 0 0 0 0.79816 0 0 0 0.8025 > DALA:C-conjugated_2 -2.80313 0.80257 2.89377 0.00022 0 -0.01535 -2.54107 0 0 0 0 0 0 0.49154 0 0.01535 0.86367 0 0.05936 0 -0.35806 0 1.32468 0 -0.31362 0 0.41992 > GLY_3 -2.21176 0.41878 1.87363 7e-05 0 -0.12686 0.09352 0 0 0 0 0 0 0 0 0 0 0 0.05025 0 -0.37227 0 0.79816 0 1.01691 0 1.54044 > GLY_4 -1.33161 0.56042 1.61769 7e-05 0 -0.01324 -0.29272 0 0 0 0 0 0 0 0 0 0 0 0.29069 0 -1.06438 0 0.79816 0 2.27356 0 2.83865 > GLY_5 -1.42567 0.11023 1.68207 0.00015 0 -0.10421 -0.05736 0 0 0 0 0 0 0 0 0 0 0 0.14421 0 -1.08912 0 0.79816 0 3.53816 0 3.59661 > GLY_6 -2.94777 0.39253 2.47703 5e-05 0 0.04023 -1.834 0 0 0 0 0 0 0 0 0 0 0 0.38314 0 -1.10778 0 0.79816 0 3.6587 0 1.86031 > GLY_7 -2.63317 0.2278 2.4928 0.00013 0 -0.11108 -0.37112 0 0 0 0 0 0 0 0 0 0 0 0.02182 0 -0.59211 0 0.79816 0 3.12767 0 2.9609 > GLY_8 -0.99964 0.20731 1.07025 7e-05 0 0.00546 -0.62322 0 0 0 0 0 0 0 0 0 0 0 0.04677 0 -1.09103 0 0.79816 0 3.06214 0 2.47627 > CYS:SidechainConjugation_9 -3.28669 0.26822 2.07582 0.00322 0.0419 -0.15027 -0.39238 0 0 0 0 0 0 0.49154 0 0.01535 0.86367 0 -0.00975 0.07997 -0.39855 0 3.25479 0 0.89972 0 3.75656 > GLY:CtermProteinFull_10 -0.39063 0.01235 0.26293 0.00015 0 -0.04227 -0.20128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.09833 0 0.34109 Only in /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine: S_0005.pdb diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/score.sc /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/score.sc 3,5c3,6 < SCORE: 20.019 0.031 0.986 0.000 0.000 -5.522 0.000 -12.166 0.852 3.583 0.006 0.050 3.151 10.750 0.000 0.000 0.000 0.000 -1.540 0.000 2.147 -7.070 0.000 13.796 10.965 0.000 0.000 S_0001 < SCORE: 12.852 0.031 0.982 0.000 0.000 -6.544 0.000 -12.888 0.941 -3.018 0.006 0.046 2.025 12.972 0.000 0.000 0.000 -0.833 -1.222 0.000 1.130 -6.743 0.000 15.001 10.965 0.000 0.000 S_0003 < SCORE: 15.523 0.031 0.986 0.000 0.000 -8.382 0.000 -10.113 0.371 4.346 0.003 0.011 1.407 9.420 0.000 0.000 0.000 0.000 -1.144 0.000 0.185 -7.085 0.000 14.521 10.965 0.000 0.000 S_0004 --- > SCORE: 30.631 0.031 0.985 0.000 0.000 4.966 0.000 -12.355 1.510 2.997 0.007 0.054 3.684 11.225 0.000 0.000 0.000 0.000 -1.608 0.000 1.339 -6.935 0.000 13.768 10.965 0.000 0.000 S_0001 > SCORE: 23.387 0.031 0.983 0.000 0.000 4.250 0.000 -11.066 0.383 -0.801 0.004 0.041 1.712 11.250 0.000 0.000 0.000 -0.181 -1.268 0.000 0.400 -6.950 0.000 13.636 10.965 0.000 0.000 S_0003 > SCORE: 14.891 0.031 0.983 0.000 0.000 1.727 0.000 -19.002 0.080 -6.700 0.004 0.042 3.225 17.623 0.000 -0.889 0.000 -4.813 -0.524 0.000 1.048 -6.073 0.000 17.165 10.965 0.000 0.000 S_0004 > SCORE: 24.573 0.031 0.983 0.000 0.000 2.341 0.000 -12.153 1.058 0.902 0.004 0.046 1.478 13.120 0.000 0.000 0.000 -2.745 -1.175 0.000 0.642 -6.667 0.000 15.745 10.965 0.000 0.000 S_0005
Brief Diff: Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/log and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/log differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0001.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0001.pdb differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0003.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0003.pdb differ Only in /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine: S_0004.pdb Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0005.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0005.pdb differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0007.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0007.pdb differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0008.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0008.pdb differ Only in /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine: S_0009.pdb Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0010.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0010.pdb differ Files /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/score.sc and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/score.sc differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/log /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/log 202a203,206 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 219,221c223,225 < protocols.relax.FastRelax: CMD: repeat 52960.7 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 52960.7 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 52927.9 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 52971.4 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 52971.4 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 52938.6 0 0 0.022 225,229c229,233 < protocols.relax.FastRelax: CMD: repack 52927.9 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 52928.3 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 34.5366 1.18542 1.18542 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 34.5366 1.18542 1.18542 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 34.7807 1.18542 1.18542 0.14575 --- > protocols.relax.FastRelax: CMD: repack 52938.6 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 52939 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 132.805 1.55605 1.55605 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 132.805 1.55605 1.55605 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 133.895 1.55605 1.55605 0.14575 233,237c237,241 < protocols.relax.FastRelax: CMD: repack 34.7807 1.18542 1.18542 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 34.7978 1.18542 1.18542 0.154 < protocols.relax.FastRelax: CMD: min 34.7872 1.18545 1.18545 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 34.7872 1.18545 1.18545 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 35.1054 1.18545 1.18545 0.30745 --- > protocols.relax.FastRelax: CMD: repack 133.895 1.55605 1.55605 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 133.971 1.55605 1.55605 0.154 > protocols.relax.FastRelax: CMD: min 123.247 1.59383 1.59383 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 123.247 1.59383 1.59383 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 123.743 1.59383 1.59383 0.30745 241,245c245,249 < protocols.relax.FastRelax: CMD: repack 35.1054 1.18545 1.18545 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 35.1305 1.18545 1.18545 0.31955 < protocols.relax.FastRelax: CMD: min 35.1297 1.18545 1.18545 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 35.1297 1.18545 1.18545 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 35.6075 1.18545 1.18545 0.55 --- > protocols.relax.FastRelax: CMD: repack 123.743 1.59383 1.59383 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 123.782 1.59383 1.59383 0.31955 > protocols.relax.FastRelax: CMD: min 123.383 1.55676 1.55676 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 123.383 1.55676 1.55676 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 124.124 1.55676 1.55676 0.55 249,253c253,257 < protocols.relax.FastRelax: CMD: repack 35.6075 1.18545 1.18545 0.55 < protocols.relax.FastRelax: CMD: min 35.6073 1.18546 1.18546 0.55 < protocols.relax.FastRelax: MRP: 0 35.6073 35.6073 1.18546 1.18546 < protocols.relax.FastRelax: CMD: accept_to_best 35.6073 1.18546 1.18546 0.55 < protocols.relax.FastRelax: CMD: endrepeat 35.6073 1.18546 1.18546 0.55 --- > protocols.relax.FastRelax: CMD: repack 124.124 1.55676 1.55676 0.55 > protocols.relax.FastRelax: CMD: min 117.744 1.49208 1.49208 0.55 > protocols.relax.FastRelax: MRP: 0 117.744 117.744 1.49208 1.49208 > protocols.relax.FastRelax: CMD: accept_to_best 117.744 1.49208 1.49208 0.55 > protocols.relax.FastRelax: CMD: endrepeat 117.744 1.49208 1.49208 0.55 279a284,287 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 312a321,324 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 326,328c338,340 < protocols.relax.FastRelax: CMD: repeat 111329 3.47855 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 111329 3.47855 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 110908 3.47855 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 111770 3.47855 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 111770 3.47855 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 111348 3.47855 0 0.022 332,336c344,348 < protocols.relax.FastRelax: CMD: repack 110908 3.47855 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 110912 3.47855 0 0.02805 < protocols.relax.FastRelax: CMD: min 37.5179 2.54326 3.00834 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 37.5179 2.54326 3.00834 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 42.3921 2.54326 3.00834 0.14575 --- > protocols.relax.FastRelax: CMD: repack 111348 3.47855 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 111353 3.47855 0 0.02805 > protocols.relax.FastRelax: CMD: min 60.5674 2.25562 3.26179 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 60.5674 2.25562 3.26179 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 68.2468 2.25562 3.26179 0.14575 338c350 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 340,344c352,356 < protocols.relax.FastRelax: CMD: repack 42.3921 2.54326 3.00834 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 42.7337 2.54326 3.00834 0.154 < protocols.relax.FastRelax: CMD: min 36.1563 2.58219 2.80544 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 36.1563 2.58219 2.80544 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 39.7324 2.58219 2.80544 0.30745 --- > protocols.relax.FastRelax: CMD: repack 68.2468 2.25562 3.26179 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 68.7851 2.25562 3.26179 0.154 > protocols.relax.FastRelax: CMD: min 41.9629 2.75225 2.62581 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 41.9629 2.75225 2.62581 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 46.4816 2.75225 2.62581 0.30745 348,352c360,364 < protocols.relax.FastRelax: CMD: repack 39.7324 2.58219 2.80544 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 40.0144 2.58219 2.80544 0.31955 < protocols.relax.FastRelax: CMD: min 31.7256 2.70218 2.5607 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 31.7256 2.70218 2.5607 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 34.8745 2.70218 2.5607 0.55 --- > protocols.relax.FastRelax: CMD: repack 46.4816 2.75225 2.62581 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 46.8379 2.75225 2.62581 0.31955 > protocols.relax.FastRelax: CMD: min 46.2485 2.74558 2.62646 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 46.2485 2.74558 2.62646 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 52.3088 2.74558 2.62646 0.55 356,360c368,372 < protocols.relax.FastRelax: CMD: repack 34.8745 2.70218 2.5607 0.55 < protocols.relax.FastRelax: CMD: min 15.6365 3.07814 1.40282 0.55 < protocols.relax.FastRelax: MRP: 0 15.6365 15.6365 3.07814 1.40282 < protocols.relax.FastRelax: CMD: accept_to_best 15.6365 3.07814 1.40282 0.55 < protocols.relax.FastRelax: CMD: endrepeat 15.6365 3.07814 1.40282 0.55 --- > protocols.relax.FastRelax: CMD: repack 52.3088 2.74558 2.62646 0.55 > protocols.relax.FastRelax: CMD: min 22.3077 2.56854 3.10806 0.55 > protocols.relax.FastRelax: MRP: 0 22.3077 22.3077 2.56854 3.10806 > protocols.relax.FastRelax: CMD: accept_to_best 22.3077 2.56854 3.10806 0.55 > protocols.relax.FastRelax: CMD: endrepeat 22.3077 2.56854 3.10806 0.55 386a399,402 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 393,395c409,450 < protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful. < protocols.rosetta_scripts.ParsedProtocol: Mover GeneralizedKIC reports failure! < protocols.jd2.JobDistributor: [ WARNING ] S_0004 reported failure 1 times and will no longer retry (permanent failure) --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 2. > protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - frlx======================= > protocols.relax.FastRelax: CMD: repeat 77346.1 2.79218 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 77346.1 2.79218 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 76929.2 2.79218 0 0.022 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated > core.pack.pack_rotamers: built 11 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 76929.2 2.79218 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 76934 2.79218 0 0.02805 > protocols.relax.FastRelax: CMD: min 91.5572 2.67048 1.196 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 91.5572 2.67048 1.196 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 115.423 2.67048 1.196 0.14575 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated > core.pack.pack_rotamers: built 11 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 115.423 2.67048 1.196 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 117.095 2.67048 1.196 0.154 > protocols.relax.FastRelax: CMD: min 82.4694 2.58333 2.13989 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 82.4694 2.58333 2.13989 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 86.3346 2.58333 2.13989 0.30745 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated > core.pack.pack_rotamers: built 13 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 86.3346 2.58333 2.13989 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 86.6394 2.58333 2.13989 0.31955 > protocols.relax.FastRelax: CMD: min 86.3024 2.58575 2.16082 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 86.3024 2.58575 2.16082 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 91.7938 2.58575 2.16082 0.55 > core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated > core.pack.pack_rotamers: built 13 rotamers at 10 positions. > core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph > protocols.relax.FastRelax: CMD: repack 91.7938 2.58575 2.16082 0.55 > protocols.relax.FastRelax: CMD: min 83.9559 2.47361 2.02892 0.55 > protocols.relax.FastRelax: MRP: 0 83.9559 83.9559 2.47361 2.02892 > protocols.relax.FastRelax: CMD: accept_to_best 83.9559 2.47361 2.02892 0.55 > protocols.relax.FastRelax: CMD: endrepeat 83.9559 2.47361 2.02892 0.55 > protocols::checkpoint: Deleting checkpoints of FastRelax > protocols.rosetta_scripts.ParsedProtocol: setting status to success 419a475,478 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 426,431c485,487 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 6. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 6. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 6. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 6. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 5 from attempt 6. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 6 from attempt 6. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 4. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 4. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 4. 435,437c491,493 < protocols.relax.FastRelax: CMD: repeat 102356 3.18071 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 102356 3.18071 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 102300 3.18071 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 98058.8 3.58767 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 98058.8 3.58767 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 97970.5 3.58767 0 0.022 439c495 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 441,445c497,501 < protocols.relax.FastRelax: CMD: repack 102300 3.18071 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 102301 3.18071 0 0.02805 < protocols.relax.FastRelax: CMD: min 42.1151 2.68455 1.39829 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 42.1151 2.68455 1.39829 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 53.876 2.68455 1.39829 0.14575 --- > protocols.relax.FastRelax: CMD: repack 97970.5 3.58767 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 97971.5 3.58767 0 0.02805 > protocols.relax.FastRelax: CMD: min 68.0919 2.54348 1.82924 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 68.0919 2.54348 1.82924 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 82.8525 2.54348 1.82924 0.14575 447c503 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 449,453c505,509 < protocols.relax.FastRelax: CMD: repack 53.876 2.68455 1.39829 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 54.7003 2.68455 1.39829 0.154 < protocols.relax.FastRelax: CMD: min 48.3184 2.61818 1.82217 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 48.3184 2.61818 1.82217 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 62.9438 2.61818 1.82217 0.30745 --- > protocols.relax.FastRelax: CMD: repack 82.8525 2.54348 1.82924 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 83.8871 2.54348 1.82924 0.154 > protocols.relax.FastRelax: CMD: min 79.7648 2.51706 1.87321 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 79.7648 2.51706 1.87321 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 92.5769 2.51706 1.87321 0.30745 455c511 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 457,461c513,517 < protocols.relax.FastRelax: CMD: repack 62.9438 2.61818 1.82217 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 64.0971 2.61818 1.82217 0.31955 < protocols.relax.FastRelax: CMD: min 63.7355 2.62596 1.84199 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 63.7355 2.62596 1.84199 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 85.2488 2.62596 1.84199 0.55 --- > protocols.relax.FastRelax: CMD: repack 92.5769 2.51706 1.87321 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 93.5871 2.51706 1.87321 0.31955 > protocols.relax.FastRelax: CMD: min 71.9361 2.53133 2.63022 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 71.9361 2.53133 2.63022 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 75.3504 2.53133 2.63022 0.55 463c519 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 465,469c521,525 < protocols.relax.FastRelax: CMD: repack 85.2488 2.62596 1.84199 0.55 < protocols.relax.FastRelax: CMD: min 25.634 3.15056 2.0292 0.55 < protocols.relax.FastRelax: MRP: 0 25.634 25.634 3.15056 2.0292 < protocols.relax.FastRelax: CMD: accept_to_best 25.634 3.15056 2.0292 0.55 < protocols.relax.FastRelax: CMD: endrepeat 25.634 3.15056 2.0292 0.55 --- > protocols.relax.FastRelax: CMD: repack 75.3504 2.53133 2.63022 0.55 > protocols.relax.FastRelax: CMD: min 66.1285 2.4375 2.75402 0.55 > protocols.relax.FastRelax: MRP: 0 66.1285 66.1285 2.4375 2.75402 > protocols.relax.FastRelax: CMD: accept_to_best 66.1285 2.4375 2.75402 0.55 > protocols.relax.FastRelax: CMD: endrepeat 66.1285 2.4375 2.75402 0.55 495a552,555 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 528a589,592 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 535,536c599,600 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 1. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 16. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 16. 540,542c604,606 < protocols.relax.FastRelax: CMD: repeat 36736.6 3.50469 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 36736.6 3.50469 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 36398.2 3.50469 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 69459.2 2.62533 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 69459.2 2.62533 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 69308.9 2.62533 0 0.022 546,550c610,614 < protocols.relax.FastRelax: CMD: repack 36398.2 3.50469 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 36402.1 3.50469 0 0.02805 < protocols.relax.FastRelax: CMD: min 12.7301 3.14436 1.25561 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 12.7301 3.14436 1.25561 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 14.7091 3.14436 1.25561 0.14575 --- > protocols.relax.FastRelax: CMD: repack 69308.9 2.62533 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 69310.7 2.62533 0 0.02805 > protocols.relax.FastRelax: CMD: min 29.9099 1.93366 1.93371 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 29.9099 1.93366 1.93371 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 38.1481 1.93366 1.93371 0.14575 552c616 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 554,558c618,622 < protocols.relax.FastRelax: CMD: repack 14.7091 3.14436 1.25561 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 14.8478 3.14436 1.25561 0.154 < protocols.relax.FastRelax: CMD: min 14.8436 3.14435 1.25555 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 14.8436 3.14435 1.25555 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 17.4241 3.14435 1.25555 0.30745 --- > protocols.relax.FastRelax: CMD: repack 38.1481 1.93366 1.93371 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 38.7255 1.93366 1.93371 0.154 > protocols.relax.FastRelax: CMD: min 33.4157 1.96922 2.06045 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 33.4157 1.96922 2.06045 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 36.2795 1.96922 2.06045 0.30745 562,566c626,630 < protocols.relax.FastRelax: CMD: repack 17.4241 3.14435 1.25555 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 17.6276 3.14435 1.25555 0.31955 < protocols.relax.FastRelax: CMD: min 17.6271 3.14434 1.25558 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 17.6271 3.14434 1.25558 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.4998 3.14434 1.25558 0.55 --- > protocols.relax.FastRelax: CMD: repack 36.2795 1.96922 2.06045 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 36.5054 1.96922 2.06045 0.31955 > protocols.relax.FastRelax: CMD: min 29.3706 1.89067 2.09924 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 29.3706 1.89067 2.09924 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 30.6115 1.89067 2.09924 0.55 568c632 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 570,574c634,638 < protocols.relax.FastRelax: CMD: repack 21.4998 3.14434 1.25558 0.55 < protocols.relax.FastRelax: CMD: min 14.2644 3.09641 1.44235 0.55 < protocols.relax.FastRelax: MRP: 0 14.2644 14.2644 3.09641 1.44235 < protocols.relax.FastRelax: CMD: accept_to_best 14.2644 3.09641 1.44235 0.55 < protocols.relax.FastRelax: CMD: endrepeat 14.2644 3.09641 1.44235 0.55 --- > protocols.relax.FastRelax: CMD: repack 30.6115 1.89067 2.09924 0.55 > protocols.relax.FastRelax: CMD: min 21.7271 2.1004 2.30944 0.55 > protocols.relax.FastRelax: MRP: 0 21.7271 21.7271 2.1004 2.30944 > protocols.relax.FastRelax: CMD: accept_to_best 21.7271 2.1004 2.30944 0.55 > protocols.relax.FastRelax: CMD: endrepeat 21.7271 2.1004 2.30944 0.55 600a665,668 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 607,609c675,676 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 1. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2. > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 2. 613,615c680,682 < protocols.relax.FastRelax: CMD: repeat 79766.6 3.85855 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 79766.6 3.85855 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 78909.7 3.85855 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 25097.5 3.25407 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 25097.5 3.25407 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 24806 3.25407 0 0.022 617c684 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 619,623c686,690 < protocols.relax.FastRelax: CMD: repack 78909.7 3.85855 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 78919.5 3.85855 0 0.02805 < protocols.relax.FastRelax: CMD: min 29.0515 2.88463 2.49563 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 29.0515 2.88463 2.49563 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 34.1074 2.88463 2.49563 0.14575 --- > protocols.relax.FastRelax: CMD: repack 24806 3.25407 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 24809.3 3.25407 0 0.02805 > protocols.relax.FastRelax: CMD: min 37.2116 2.94142 1.25181 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 37.2116 2.94142 1.25181 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 49.1103 2.94142 1.25181 0.14575 625c692 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 627,631c694,698 < protocols.relax.FastRelax: CMD: repack 34.1074 2.88463 2.49563 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 34.4618 2.88463 2.49563 0.154 < protocols.relax.FastRelax: CMD: min 34.4265 2.88438 2.49642 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 34.4265 2.88438 2.49642 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 40.9652 2.88438 2.49642 0.30745 --- > protocols.relax.FastRelax: CMD: repack 49.1103 2.94142 1.25181 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 49.9443 2.94142 1.25181 0.154 > protocols.relax.FastRelax: CMD: min 37.2979 2.71348 1.83616 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 37.2979 2.71348 1.83616 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 38.3284 2.71348 1.83616 0.30745 633c700 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 635,639c702,706 < protocols.relax.FastRelax: CMD: repack 40.9652 2.88438 2.49642 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 41.4808 2.88438 2.49642 0.31955 < protocols.relax.FastRelax: CMD: min 29.7961 2.84771 2.59285 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 29.7961 2.84771 2.59285 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 31.588 2.84771 2.59285 0.55 --- > protocols.relax.FastRelax: CMD: repack 38.3284 2.71348 1.83616 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 38.4096 2.71348 1.83616 0.31955 > protocols.relax.FastRelax: CMD: min 38.4073 2.71348 1.83613 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 38.4073 2.71348 1.83613 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 39.9553 2.71348 1.83613 0.55 641c708 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 643,647c710,714 < protocols.relax.FastRelax: CMD: repack 31.588 2.84771 2.59285 0.55 < protocols.relax.FastRelax: CMD: min 29.2827 2.84903 2.57083 0.55 < protocols.relax.FastRelax: MRP: 0 29.2827 29.2827 2.84903 2.57083 < protocols.relax.FastRelax: CMD: accept_to_best 29.2827 2.84903 2.57083 0.55 < protocols.relax.FastRelax: CMD: endrepeat 29.2827 2.84903 2.57083 0.55 --- > protocols.relax.FastRelax: CMD: repack 39.9553 2.71348 1.83613 0.55 > protocols.relax.FastRelax: CMD: min 37.9666 2.71431 1.76335 0.55 > protocols.relax.FastRelax: MRP: 0 37.9666 37.9666 2.71431 1.76335 > protocols.relax.FastRelax: CMD: accept_to_best 37.9666 2.71431 1.76335 0.55 > protocols.relax.FastRelax: CMD: endrepeat 37.9666 2.71431 1.76335 0.55 673a741,744 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 680,727c751,753 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 5 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 6 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 7 from attempt 1. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 8 from attempt 1. < protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution. < protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful. < protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - frlx======================= < protocols.relax.FastRelax: CMD: repeat 15567.7 2.07382 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 15567.7 2.07382 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 15451.2 2.07382 0 0.022 < core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated < core.pack.pack_rotamers: built 12 rotamers at 10 positions. < core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph < protocols.relax.FastRelax: CMD: repack 15451.2 2.07382 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 15452.5 2.07382 0 0.02805 < protocols.relax.FastRelax: CMD: min 43.5485 2.19765 0.856154 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 43.5485 2.19765 0.856154 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 47.7954 2.19765 0.856154 0.14575 < core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated < core.pack.pack_rotamers: built 12 rotamers at 10 positions. < core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph < protocols.relax.FastRelax: CMD: repack 47.7954 2.19765 0.856154 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 48.0931 2.19765 0.856154 0.154 < protocols.relax.FastRelax: CMD: min 47.284 2.18544 0.851366 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 47.284 2.18544 0.851366 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 51.8443 2.18544 0.851366 0.30745 < core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated < core.pack.pack_rotamers: built 12 rotamers at 10 positions. < core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph < protocols.relax.FastRelax: CMD: repack 51.8443 2.18544 0.851366 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 52.2039 2.18544 0.851366 0.31955 < protocols.relax.FastRelax: CMD: min 52.2027 2.18545 0.851412 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 52.2027 2.18545 0.851412 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 59.0444 2.18545 0.851412 0.55 < core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated < core.pack.pack_rotamers: built 12 rotamers at 10 positions. < core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph < protocols.relax.FastRelax: CMD: repack 59.0444 2.18545 0.851412 0.55 < protocols.relax.FastRelax: CMD: min 38.5206 2.1615 1.65758 0.55 < protocols.relax.FastRelax: MRP: 0 38.5206 38.5206 2.1615 1.65758 < protocols.relax.FastRelax: CMD: accept_to_best 38.5206 2.1615 1.65758 0.55 < protocols.relax.FastRelax: CMD: endrepeat 38.5206 2.1615 1.65758 0.55 < protocols::checkpoint: Deleting checkpoints of FastRelax < protocols.rosetta_scripts.ParsedProtocol: setting status to success --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful. > protocols.rosetta_scripts.ParsedProtocol: Mover GeneralizedKIC reports failure! > protocols.jd2.JobDistributor: [ WARNING ] S_0009 reported failure 1 times and will no longer retry (permanent failure) 751a778,781 > protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond: > protocols.cyclic_peptide.crosslinker.util: 1. Res=2 Atom= CG > protocols.cyclic_peptide.crosslinker.util: 2. Res=2 Atom= CB > protocols.cyclic_peptide.crosslinker.util: 3. Res=9 Atom= SG 758,760c788 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 4. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 4. < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 4. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2. 764,766c792,794 < protocols.relax.FastRelax: CMD: repeat 100505 3.4453 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 100505 3.4453 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 100032 3.4453 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 132485 3.58607 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 132485 3.58607 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 130977 3.58607 0 0.022 770,774c798,802 < protocols.relax.FastRelax: CMD: repack 100032 3.4453 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 100037 3.4453 0 0.02805 < protocols.relax.FastRelax: CMD: min 189.397 2.61999 3.3539 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 189.397 2.61999 3.3539 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 270.044 2.61999 3.3539 0.14575 --- > protocols.relax.FastRelax: CMD: repack 130977 3.58607 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 130995 3.58607 0 0.02805 > protocols.relax.FastRelax: CMD: min 115.267 2.82689 1.86022 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 115.267 2.82689 1.86022 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 131.347 2.82689 1.86022 0.14575 776c804 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 778,782c806,810 < protocols.relax.FastRelax: CMD: repack 270.044 2.61999 3.3539 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 275.697 2.61999 3.3539 0.154 < protocols.relax.FastRelax: CMD: min 250.714 2.52412 3.47694 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 250.714 2.52412 3.47694 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 325.808 2.52412 3.47694 0.30745 --- > protocols.relax.FastRelax: CMD: repack 131.347 2.82689 1.86022 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 132.474 2.82689 1.86022 0.154 > protocols.relax.FastRelax: CMD: min 65.1273 2.94312 1.21755 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 65.1273 2.94312 1.21755 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 70.5443 2.94312 1.21755 0.30745 784c812 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 786,790c814,818 < protocols.relax.FastRelax: CMD: repack 325.808 2.52412 3.47694 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 331.73 2.52412 3.47694 0.31955 < protocols.relax.FastRelax: CMD: min 308.458 2.93799 3.97421 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 308.458 2.93799 3.97421 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 405.392 2.93799 3.97421 0.55 --- > protocols.relax.FastRelax: CMD: repack 70.5443 2.94312 1.21755 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 70.9714 2.94312 1.21755 0.31955 > protocols.relax.FastRelax: CMD: min 64.8583 2.88352 1.27455 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 64.8583 2.88352 1.27455 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 70.4422 2.88352 1.27455 0.55 794,798c822,826 < protocols.relax.FastRelax: CMD: repack 405.392 2.93799 3.97421 0.55 < protocols.relax.FastRelax: CMD: min 399.591 3.09294 4.13252 0.55 < protocols.relax.FastRelax: MRP: 0 399.591 399.591 3.09294 4.13252 < protocols.relax.FastRelax: CMD: accept_to_best 399.591 3.09294 4.13252 0.55 < protocols.relax.FastRelax: CMD: endrepeat 399.591 3.09294 4.13252 0.55 --- > protocols.relax.FastRelax: CMD: repack 70.4422 2.88352 1.27455 0.55 > protocols.relax.FastRelax: CMD: min 70.4402 2.88351 1.2746 0.55 > protocols.relax.FastRelax: MRP: 0 70.4402 70.4402 2.88351 1.2746 > protocols.relax.FastRelax: CMD: accept_to_best 70.4402 2.88351 1.2746 0.55 > protocols.relax.FastRelax: CMD: endrepeat 70.4402 2.88351 1.2746 0.55 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0001.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0001.pdb 14c14 < ATOM 4 O GLY A 1 5.311 6.710 -1.084 1.00 0.00 O --- > ATOM 4 O GLY A 1 4.501 7.231 -0.478 1.00 0.00 O 20,93c20,93 < HETATM 10 N DBR A 2 5.637 8.698 -0.082 1.00 0.00 N < HETATM 11 CA DBR A 2 6.137 8.082 1.158 1.00 0.00 C < HETATM 12 C DBR A 2 5.222 8.450 2.284 1.00 0.00 C < HETATM 13 O DBR A 2 4.902 9.634 2.517 1.00 0.00 O < HETATM 14 CB DBR A 2 7.545 8.580 1.414 1.00 0.00 C < HETATM 15 CG DBR A 2 7.575 9.627 2.486 1.00 0.00 C < HETATM 16 V1 DBR A 2 9.147 8.697 0.587 1.00 0.00 X < HETATM 17 H DBR A 2 5.596 9.743 -0.064 1.00 0.00 H < HETATM 18 HA DBR A 2 6.143 7.002 1.047 1.00 0.00 H < HETATM 19 1HB DBR A 2 6.784 8.844 0.664 1.00 0.00 H < HETATM 20 1HG DBR A 2 7.916 10.604 2.043 1.00 0.00 H < HETATM 21 2HG DBR A 2 8.280 9.380 3.282 1.00 0.00 H < HETATM 22 3HG DBR A 2 6.563 9.739 2.913 1.00 0.00 H < ATOM 23 N GLY A 3 4.701 7.428 3.106 1.00 0.00 N < ATOM 24 CA GLY A 3 3.629 7.685 4.061 1.00 0.00 C < ATOM 25 C GLY A 3 3.960 7.104 5.430 1.00 0.00 C < ATOM 26 O GLY A 3 4.744 7.678 6.186 1.00 0.00 O < ATOM 27 H GLY A 3 5.080 6.495 3.032 1.00 0.00 H < ATOM 28 1HA GLY A 3 3.469 8.759 4.147 1.00 0.00 H < ATOM 29 2HA GLY A 3 2.701 7.250 3.692 1.00 0.00 H < ATOM 30 N GLY A 4 3.358 5.962 5.744 1.00 0.00 N < ATOM 31 CA GLY A 4 3.502 5.357 7.063 1.00 0.00 C < ATOM 32 C GLY A 4 4.474 4.185 7.029 1.00 0.00 C < ATOM 33 O GLY A 4 4.654 3.487 8.026 1.00 0.00 O < ATOM 34 H GLY A 4 2.787 5.501 5.051 1.00 0.00 H < ATOM 35 1HA GLY A 4 3.855 6.107 7.770 1.00 0.00 H < ATOM 36 2HA GLY A 4 2.528 5.018 7.415 1.00 0.00 H < ATOM 37 N GLY A 5 5.098 3.974 5.875 1.00 0.00 N < ATOM 38 CA GLY A 5 6.087 2.914 5.722 1.00 0.00 C < ATOM 39 C GLY A 5 7.497 3.436 5.965 1.00 0.00 C < ATOM 40 O GLY A 5 7.697 4.630 6.188 1.00 0.00 O < ATOM 41 H GLY A 5 4.882 4.563 5.084 1.00 0.00 H < ATOM 42 1HA GLY A 5 5.868 2.108 6.422 1.00 0.00 H < ATOM 43 2HA GLY A 5 6.018 2.494 4.718 1.00 0.00 H < ATOM 44 N GLY A 6 8.472 2.535 5.921 1.00 0.00 N < ATOM 45 CA GLY A 6 9.877 2.925 5.926 1.00 0.00 C < ATOM 46 C GLY A 6 10.452 2.928 4.515 1.00 0.00 C < ATOM 47 O GLY A 6 11.419 3.636 4.230 1.00 0.00 O < ATOM 48 H GLY A 6 8.234 1.554 5.884 1.00 0.00 H < ATOM 49 1HA GLY A 6 9.977 3.917 6.366 1.00 0.00 H < ATOM 50 2HA GLY A 6 10.444 2.237 6.552 1.00 0.00 H < ATOM 51 N GLY A 7 9.852 2.134 3.635 1.00 0.00 N < ATOM 52 CA GLY A 7 10.287 2.064 2.245 1.00 0.00 C < ATOM 53 C GLY A 7 9.182 2.516 1.299 1.00 0.00 C < ATOM 54 O GLY A 7 8.147 3.019 1.734 1.00 0.00 O < ATOM 55 H GLY A 7 9.075 1.564 3.937 1.00 0.00 H < ATOM 56 1HA GLY A 7 11.168 2.690 2.108 1.00 0.00 H < ATOM 57 2HA GLY A 7 10.580 1.041 2.007 1.00 0.00 H < ATOM 58 N GLY A 8 9.409 2.333 0.003 1.00 0.00 N < ATOM 59 CA GLY A 8 8.396 2.631 -1.002 1.00 0.00 C < ATOM 60 C GLY A 8 8.457 4.092 -1.429 1.00 0.00 C < ATOM 61 O GLY A 8 7.755 4.510 -2.350 1.00 0.00 O < ATOM 62 H GLY A 8 10.307 1.978 -0.294 1.00 0.00 H < ATOM 63 1HA GLY A 8 8.543 1.989 -1.870 1.00 0.00 H < ATOM 64 2HA GLY A 8 7.408 2.407 -0.600 1.00 0.00 H < ATOM 65 N CYS A 9 9.300 4.866 -0.754 1.00 0.00 N < ATOM 66 CA CYS A 9 9.286 6.317 -0.891 1.00 0.00 C < ATOM 67 C CYS A 9 10.215 6.774 -2.008 1.00 0.00 C < ATOM 68 O CYS A 9 11.418 6.514 -1.974 1.00 0.00 O < ATOM 69 CB CYS A 9 9.705 6.986 0.419 1.00 0.00 C < ATOM 70 SG CYS A 9 9.141 8.696 0.589 1.00 0.00 S < ATOM 71 V1 CYS A 9 7.551 8.581 1.410 1.00 0.00 X < ATOM 72 H CYS A 9 9.969 4.437 -0.130 1.00 0.00 H < ATOM 73 HA CYS A 9 8.270 6.632 -1.132 1.00 0.00 H < ATOM 74 1HB CYS A 9 9.311 6.415 1.261 1.00 0.00 H < ATOM 75 2HB CYS A 9 10.791 6.979 0.499 1.00 0.00 H < ATOM 76 N GLY A 10 9.650 7.458 -2.998 1.00 0.00 N < ATOM 77 CA GLY A 10 10.431 7.971 -4.117 1.00 0.00 C < ATOM 78 C GLY A 10 10.059 7.270 -5.417 1.00 0.00 C < ATOM 79 O GLY A 10 9.197 6.391 -5.434 1.00 0.00 O < ATOM 80 OXT GLY A 10 10.607 7.572 -6.440 1.00 0.00 O < ATOM 81 H GLY A 10 8.655 7.625 -2.975 1.00 0.00 H < ATOM 82 1HA GLY A 10 10.262 9.043 -4.217 1.00 0.00 H < ATOM 83 2HA GLY A 10 11.493 7.831 -3.915 1.00 0.00 H --- > HETATM 10 N DBR A 2 6.551 8.111 -0.765 1.00 0.00 N > HETATM 11 CA DBR A 2 7.073 7.510 0.472 1.00 0.00 C > HETATM 12 C DBR A 2 7.975 8.495 1.147 1.00 0.00 C > HETATM 13 O DBR A 2 8.684 9.294 0.499 1.00 0.00 O > HETATM 14 CB DBR A 2 7.820 6.240 0.117 1.00 0.00 C > HETATM 15 CG DBR A 2 9.297 6.394 0.314 1.00 0.00 C > HETATM 16 V1 DBR A 2 7.624 4.749 -0.884 1.00 0.00 X > HETATM 17 H DBR A 2 7.253 8.660 -1.313 1.00 0.00 H > HETATM 18 HA DBR A 2 6.246 7.278 1.137 1.00 0.00 H > HETATM 19 1HB DBR A 2 7.441 7.077 -0.487 1.00 0.00 H > HETATM 20 1HG DBR A 2 9.817 6.305 -0.680 1.00 0.00 H > HETATM 21 2HG DBR A 2 9.711 5.612 0.955 1.00 0.00 H > HETATM 22 3HG DBR A 2 9.503 7.383 0.761 1.00 0.00 H > ATOM 23 N GLY A 3 8.025 8.527 2.557 1.00 0.00 N > ATOM 24 CA GLY A 3 9.014 9.326 3.270 1.00 0.00 C > ATOM 25 C GLY A 3 10.135 8.453 3.821 1.00 0.00 C > ATOM 26 O GLY A 3 10.819 7.758 3.070 1.00 0.00 O > ATOM 27 H GLY A 3 7.359 7.983 3.085 1.00 0.00 H > ATOM 28 1HA GLY A 3 9.430 10.076 2.597 1.00 0.00 H > ATOM 29 2HA GLY A 3 8.530 9.861 4.087 1.00 0.00 H > ATOM 30 N GLY A 4 10.316 8.493 5.136 1.00 0.00 N > ATOM 31 CA GLY A 4 11.349 7.698 5.791 1.00 0.00 C > ATOM 32 C GLY A 4 10.882 6.266 6.017 1.00 0.00 C > ATOM 33 O GLY A 4 11.686 5.378 6.301 1.00 0.00 O > ATOM 34 H GLY A 4 9.724 9.088 5.697 1.00 0.00 H > ATOM 35 1HA GLY A 4 12.251 7.699 5.180 1.00 0.00 H > ATOM 36 2HA GLY A 4 11.608 8.155 6.746 1.00 0.00 H > ATOM 37 N GLY A 5 9.577 6.048 5.890 1.00 0.00 N > ATOM 38 CA GLY A 5 9.011 4.708 5.994 1.00 0.00 C > ATOM 39 C GLY A 5 8.882 4.057 4.623 1.00 0.00 C > ATOM 40 O GLY A 5 8.425 4.684 3.667 1.00 0.00 O > ATOM 41 H GLY A 5 8.962 6.830 5.716 1.00 0.00 H > ATOM 42 1HA GLY A 5 9.644 4.094 6.634 1.00 0.00 H > ATOM 43 2HA GLY A 5 8.032 4.763 6.468 1.00 0.00 H > ATOM 44 N GLY A 6 9.288 2.795 4.533 1.00 0.00 N > ATOM 45 CA GLY A 6 9.142 2.029 3.300 1.00 0.00 C > ATOM 46 C GLY A 6 7.793 1.323 3.247 1.00 0.00 C > ATOM 47 O GLY A 6 7.289 1.008 2.169 1.00 0.00 O > ATOM 48 H GLY A 6 9.708 2.354 5.338 1.00 0.00 H > ATOM 49 1HA GLY A 6 9.242 2.696 2.444 1.00 0.00 H > ATOM 50 2HA GLY A 6 9.944 1.294 3.231 1.00 0.00 H > ATOM 51 N GLY A 7 7.212 1.078 4.417 1.00 0.00 N > ATOM 52 CA GLY A 7 5.885 0.482 4.503 1.00 0.00 C > ATOM 53 C GLY A 7 4.804 1.483 4.117 1.00 0.00 C > ATOM 54 O GLY A 7 4.694 2.553 4.715 1.00 0.00 O > ATOM 55 H GLY A 7 7.704 1.311 5.268 1.00 0.00 H > ATOM 56 1HA GLY A 7 5.833 -0.387 3.847 1.00 0.00 H > ATOM 57 2HA GLY A 7 5.711 0.127 5.519 1.00 0.00 H > ATOM 58 N GLY A 8 4.009 1.130 3.113 1.00 0.00 N > ATOM 59 CA GLY A 8 2.929 1.994 2.651 1.00 0.00 C > ATOM 60 C GLY A 8 3.444 3.054 1.686 1.00 0.00 C > ATOM 61 O GLY A 8 2.801 4.082 1.478 1.00 0.00 O > ATOM 62 H GLY A 8 4.156 0.241 2.658 1.00 0.00 H > ATOM 63 1HA GLY A 8 2.165 1.390 2.161 1.00 0.00 H > ATOM 64 2HA GLY A 8 2.456 2.475 3.508 1.00 0.00 H > ATOM 65 N CYS A 9 4.608 2.796 1.100 1.00 0.00 N > ATOM 66 CA CYS A 9 5.230 3.743 0.182 1.00 0.00 C > ATOM 67 C CYS A 9 4.715 3.551 -1.239 1.00 0.00 C > ATOM 68 O CYS A 9 4.816 2.462 -1.804 1.00 0.00 O > ATOM 69 CB CYS A 9 6.750 3.585 0.194 1.00 0.00 C > ATOM 70 SG CYS A 9 7.623 4.753 -0.878 1.00 0.00 S > ATOM 71 V1 CYS A 9 7.819 6.234 0.113 1.00 0.00 X > ATOM 72 H CYS A 9 5.075 1.922 1.295 1.00 0.00 H > ATOM 73 HA CYS A 9 4.983 4.754 0.508 1.00 0.00 H > ATOM 74 1HB CYS A 9 7.122 3.717 1.210 1.00 0.00 H > ATOM 75 2HB CYS A 9 7.014 2.576 -0.123 1.00 0.00 H > ATOM 76 N GLY A 10 4.163 4.616 -1.812 1.00 0.00 N > ATOM 77 CA GLY A 10 3.663 4.576 -3.181 1.00 0.00 C > ATOM 78 C GLY A 10 2.507 5.548 -3.373 1.00 0.00 C > ATOM 79 O GLY A 10 2.106 6.243 -2.440 1.00 0.00 O > ATOM 80 OXT GLY A 10 1.975 5.644 -4.445 1.00 0.00 O > ATOM 81 H GLY A 10 4.088 5.474 -1.285 1.00 0.00 H > ATOM 82 1HA GLY A 10 4.470 4.824 -3.870 1.00 0.00 H > ATOM 83 2HA GLY A 10 3.336 3.564 -3.420 1.00 0.00 H 194,204c194,204 < pose -9.6052 1.14045 9.18291 0.4628 0.07041 -1.35081 6.68995 0 0 0 0 0 0 0.99877 0 9.68226 -4.86246 0 2.22221 2.28001 -7.54264 0 9.64007 0 16.5986 0 35.6073 < GLY:NtermProteinFull_1 -1.09812 0.11083 0.98526 7e-05 0 -0.36523 2.00032 0 0 0 0 0 0 0 0 0 0 0 0.02045 0 0 0 0.79816 0 0 0 2.45174 < DBR:C-conjugated_2 -1.37686 0.2277 0.858 0.45914 0.04477 -0.25426 1.56219 0 0 0 0 0 0 0.49939 0 4.84113 -2.43123 0 0.67439 0 -0.75764 0 0 0 -0.1874 0 4.15933 < GLY_3 -0.84073 0.08541 0.81789 6e-05 0 -0.11885 0.25111 0 0 0 0 0 0 0 0 0 0 0 0.14586 0 -1.21222 0 0.79816 0 2.30746 0 2.23415 < GLY_4 -0.39857 0.04637 0.51806 5e-05 0 -0.04629 0.27398 0 0 0 0 0 0 0 0 0 0 0 0.02502 0 -1.11164 0 0.79816 0 3.47956 0 3.58469 < GLY_5 -0.97398 0.08055 1.15278 0.00012 0 -0.07449 0.69305 0 0 0 0 0 0 0 0 0 0 0 0.53814 0 -1.15858 0 0.79816 0 2.25433 0 3.31008 < GLY_6 -0.39593 0.05512 0.55155 9e-05 0 -0.05693 0.54088 0 0 0 0 0 0 0 0 0 0 0 0.00859 0 -1.09837 0 0.79816 0 2.52957 0 2.93272 < GLY_7 -1.03653 0.19674 1.07133 0.00011 0 -0.09408 0.52633 0 0 0 0 0 0 0 0 0 0 0 0.11327 0 -1.19144 0 0.79816 0 2.67717 0 3.06106 < GLY_8 -0.80635 0.02887 1.055 5e-05 0 -0.11219 0.46089 0 0 0 0 0 0 0 0 0 0 0 0.7009 0 -1.07645 0 0.79816 0 2.4631 0 3.51198 < CYS:SidechainConjugation_9 -2.07772 0.28023 1.29858 0.00297 0.02565 -0.24161 0.09992 0 0 0 0 0 0 0.49939 0 4.84113 -2.43123 0 -0.0044 2.28001 0.0637 0 3.25479 0 1.06032 0 8.95175 < GLY:CtermProteinFull_10 -0.60041 0.02863 0.87446 0.00014 0 0.01312 0.28129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.01444 0 1.40982 --- > pose -14.7577 1.31271 13.0849 0.32028 0.07929 -1.11932 1.93534 0 -0.03308 -1.04241 0 0 0 1.13905 0 12.0308 85.1977 0 0.79503 0.29922 -6.42377 0 9.64007 0 15.2859 0 117.744 > GLY:NtermProteinFull_1 -1.79721 0.15566 1.62359 0.00014 0 -0.24489 0.13841 0 0 0 0 0 0 0 0 0 0 0 0.08355 0 0 0 0.79816 0 0 0 0.75741 > DBR:C-conjugated_2 -1.98926 0.38393 1.03816 0.31688 0.04469 -0.0915 0.45087 0 0 0 0 0 0 0.56953 0 6.02263 42.5989 0 0.42971 0 -0.10541 0 0 0 0.02558 0 49.6947 > GLY_3 -1.27388 0.25192 1.09729 2e-05 0 -0.00296 0.28469 0 0 0 0 0 0 0 0 0 0 0 0.00083 0 -1.31555 0 0.79816 0 1.76173 0 1.60225 > GLY_4 -0.46411 0.03079 0.59746 6e-05 0 -0.05431 0.31635 0 0 0 0 0 0 0 0 0 0 0 0.09168 0 -0.99666 0 0.79816 0 2.60041 0 2.91984 > GLY_5 -1.55298 0.13089 1.65257 3e-05 0 -0.17334 0.76174 0 0 0 0 0 0 0 0 0 0 0 0.08426 0 -1.09103 0 0.79816 0 2.61188 0 3.22218 > GLY_6 -1.38351 0.03757 1.31698 8e-05 0 -0.07636 -0.12557 0 0 0 0 0 0 0 0 0 0 0 0.07723 0 -1.05234 0 0.79816 0 2.74288 0 2.33512 > GLY_7 -1.01501 0.08347 1.11904 2e-05 0 -0.17077 0.70515 0 0 0 0 0 0 0 0 0 0 0 0.00132 0 -0.96929 0 0.79816 0 2.43234 0 2.98443 > GLY_8 -0.83662 0.02528 1.1078 7e-05 0 -0.01824 0.54808 0 0 0 0 0 0 0 0 0 0 0 0.01441 0 -0.99655 0 0.79816 0 2.30686 0 2.94925 > CYS:SidechainConjugation_9 -3.00563 0.18498 1.76553 0.00283 0.0346 -0.19104 -0.54838 0 0 0 0 0 0 0.56953 0 6.00815 42.5989 0 0.01203 0.29922 0.10306 0 3.25479 0 0.83701 0 51.9256 > GLY:CtermProteinFull_10 -1.43945 0.02822 1.76654 0.00014 0 -0.09591 -0.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.03277 0 0.42893 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0003.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0003.pdb 14c14 < ATOM 4 O GLY A 1 -0.339 4.186 5.222 1.00 0.00 O --- > ATOM 4 O GLY A 1 -0.377 4.117 5.341 1.00 0.00 O 20,93c20,93 < HETATM 10 N DBR A 2 1.168 5.254 6.506 1.00 0.00 N < HETATM 11 CA DBR A 2 2.195 4.220 6.304 1.00 0.00 C < HETATM 12 C DBR A 2 2.440 3.520 7.604 1.00 0.00 C < HETATM 13 O DBR A 2 2.811 4.134 8.627 1.00 0.00 O < HETATM 14 CB DBR A 2 3.458 4.883 5.794 1.00 0.00 C < HETATM 15 CG DBR A 2 4.205 5.641 6.850 1.00 0.00 C < HETATM 16 V1 DBR A 2 4.645 3.692 5.132 1.00 0.00 X < HETATM 17 H DBR A 2 1.471 6.059 7.102 1.00 0.00 H < HETATM 18 HA DBR A 2 1.839 3.496 5.577 1.00 0.00 H < HETATM 19 1HB DBR A 2 3.199 5.562 4.969 1.00 0.00 H < HETATM 20 1HG DBR A 2 5.189 5.992 6.430 1.00 0.00 H < HETATM 21 2HG DBR A 2 4.438 5.019 7.716 1.00 0.00 H < HETATM 22 3HG DBR A 2 3.601 6.508 7.170 1.00 0.00 H < ATOM 23 N GLY A 3 2.243 2.125 7.681 1.00 0.00 N < ATOM 24 CA GLY A 3 2.680 1.352 8.837 1.00 0.00 C < ATOM 25 C GLY A 3 1.541 1.154 9.830 1.00 0.00 C < ATOM 26 O GLY A 3 1.640 0.340 10.748 1.00 0.00 O < ATOM 27 H GLY A 3 1.787 1.649 6.915 1.00 0.00 H < ATOM 28 1HA GLY A 3 3.052 0.382 8.507 1.00 0.00 H < ATOM 29 2HA GLY A 3 3.508 1.865 9.326 1.00 0.00 H < ATOM 30 N GLY A 4 0.460 1.903 9.639 1.00 0.00 N < ATOM 31 CA GLY A 4 -0.705 1.801 10.509 1.00 0.00 C < ATOM 32 C GLY A 4 -0.340 2.102 11.957 1.00 0.00 C < ATOM 33 O GLY A 4 0.157 3.184 12.270 1.00 0.00 O < ATOM 34 H GLY A 4 0.445 2.559 8.872 1.00 0.00 H < ATOM 35 1HA GLY A 4 -1.473 2.496 10.172 1.00 0.00 H < ATOM 36 2HA GLY A 4 -1.126 0.798 10.438 1.00 0.00 H < ATOM 37 N GLY A 5 -0.589 1.139 12.838 1.00 0.00 N < ATOM 38 CA GLY A 5 -0.231 1.276 14.245 1.00 0.00 C < ATOM 39 C GLY A 5 0.980 0.420 14.590 1.00 0.00 C < ATOM 40 O GLY A 5 1.333 0.270 15.760 1.00 0.00 O < ATOM 41 H GLY A 5 -1.039 0.290 12.525 1.00 0.00 H < ATOM 42 1HA GLY A 5 -0.018 2.321 14.466 1.00 0.00 H < ATOM 43 2HA GLY A 5 -1.078 0.982 14.865 1.00 0.00 H < ATOM 44 N GLY A 6 1.615 -0.140 13.566 1.00 0.00 N < ATOM 45 CA GLY A 6 2.702 -1.090 13.765 1.00 0.00 C < ATOM 46 C GLY A 6 4.033 -0.508 13.306 1.00 0.00 C < ATOM 47 O GLY A 6 5.082 -0.803 13.880 1.00 0.00 O < ATOM 48 H GLY A 6 1.336 0.099 12.625 1.00 0.00 H < ATOM 49 1HA GLY A 6 2.763 -1.358 14.819 1.00 0.00 H < ATOM 50 2HA GLY A 6 2.492 -2.005 13.212 1.00 0.00 H < ATOM 51 N GLY A 7 3.985 0.321 12.269 1.00 0.00 N < ATOM 52 CA GLY A 7 5.166 1.040 11.806 1.00 0.00 C < ATOM 53 C GLY A 7 5.853 0.296 10.668 1.00 0.00 C < ATOM 54 O GLY A 7 5.294 -0.642 10.100 1.00 0.00 O < ATOM 55 H GLY A 7 3.107 0.456 11.788 1.00 0.00 H < ATOM 56 1HA GLY A 7 4.877 2.036 11.473 1.00 0.00 H < ATOM 57 2HA GLY A 7 5.862 1.167 12.635 1.00 0.00 H < ATOM 58 N GLY A 8 7.068 0.721 10.339 1.00 0.00 N < ATOM 59 CA GLY A 8 7.827 0.107 9.256 1.00 0.00 C < ATOM 60 C GLY A 8 7.462 0.721 7.911 1.00 0.00 C < ATOM 61 O GLY A 8 7.486 0.045 6.882 1.00 0.00 O < ATOM 62 H GLY A 8 7.476 1.489 10.853 1.00 0.00 H < ATOM 63 1HA GLY A 8 8.893 0.236 9.441 1.00 0.00 H < ATOM 64 2HA GLY A 8 7.632 -0.964 9.237 1.00 0.00 H < ATOM 65 N CYS A 9 7.123 2.006 7.925 1.00 0.00 N < ATOM 66 CA CYS A 9 6.742 2.710 6.706 1.00 0.00 C < ATOM 67 C CYS A 9 7.295 4.130 6.695 1.00 0.00 C < ATOM 68 O CYS A 9 7.210 4.847 7.692 1.00 0.00 O < ATOM 69 CB CYS A 9 5.220 2.761 6.568 1.00 0.00 C < ATOM 70 SG CYS A 9 4.640 3.696 5.133 1.00 0.00 S < ATOM 71 V1 CYS A 9 3.463 4.877 5.793 1.00 0.00 X < ATOM 72 H CYS A 9 7.129 2.507 8.801 1.00 0.00 H < ATOM 73 HA CYS A 9 7.151 2.171 5.852 1.00 0.00 H < ATOM 74 1HB CYS A 9 4.828 1.747 6.490 1.00 0.00 H < ATOM 75 2HB CYS A 9 4.788 3.211 7.461 1.00 0.00 H < ATOM 76 N GLY A 10 7.862 4.529 5.562 1.00 0.00 N < ATOM 77 CA GLY A 10 8.380 5.882 5.400 1.00 0.00 C < ATOM 78 C GLY A 10 8.982 6.080 4.015 1.00 0.00 C < ATOM 79 O GLY A 10 8.990 5.162 3.194 1.00 0.00 O < ATOM 80 OXT GLY A 10 9.456 7.139 3.712 1.00 0.00 O < ATOM 81 H GLY A 10 7.936 3.879 4.793 1.00 0.00 H < ATOM 82 1HA GLY A 10 7.577 6.601 5.558 1.00 0.00 H < ATOM 83 2HA GLY A 10 9.137 6.075 6.160 1.00 0.00 H --- > HETATM 10 N DBR A 2 1.211 5.332 6.372 1.00 0.00 N > HETATM 11 CA DBR A 2 2.256 4.326 6.124 1.00 0.00 C > HETATM 12 C DBR A 2 2.671 3.727 7.432 1.00 0.00 C > HETATM 13 O DBR A 2 3.458 2.760 7.496 1.00 0.00 O > HETATM 14 CB DBR A 2 3.426 5.001 5.437 1.00 0.00 C > HETATM 15 CG DBR A 2 4.577 5.287 6.353 1.00 0.00 C > HETATM 16 V1 DBR A 2 4.115 3.996 4.103 1.00 0.00 X > HETATM 17 H DBR A 2 1.537 6.182 6.887 1.00 0.00 H > HETATM 18 HA DBR A 2 1.858 3.541 5.489 1.00 0.00 H > HETATM 19 1HB DBR A 2 3.080 5.939 4.977 1.00 0.00 H > HETATM 20 1HG DBR A 2 5.448 5.665 5.749 1.00 0.00 H > HETATM 21 2HG DBR A 2 4.920 4.392 6.874 1.00 0.00 H > HETATM 22 3HG DBR A 2 4.271 6.049 7.092 1.00 0.00 H > ATOM 23 N GLY A 3 2.161 4.273 8.629 1.00 0.00 N > ATOM 24 CA GLY A 3 2.455 3.678 9.928 1.00 0.00 C > ATOM 25 C GLY A 3 3.785 4.181 10.476 1.00 0.00 C > ATOM 26 O GLY A 3 4.287 3.672 11.478 1.00 0.00 O > ATOM 27 H GLY A 3 1.578 5.096 8.586 1.00 0.00 H > ATOM 28 1HA GLY A 3 1.655 3.918 10.627 1.00 0.00 H > ATOM 29 2HA GLY A 3 2.484 2.593 9.833 1.00 0.00 H > ATOM 30 N GLY A 4 4.351 5.184 9.813 1.00 0.00 N > ATOM 31 CA GLY A 4 5.574 5.821 10.286 1.00 0.00 C > ATOM 32 C GLY A 4 6.737 4.838 10.303 1.00 0.00 C > ATOM 33 O GLY A 4 7.133 4.313 9.262 1.00 0.00 O > ATOM 34 H GLY A 4 3.923 5.513 8.959 1.00 0.00 H > ATOM 35 1HA GLY A 4 5.816 6.666 9.642 1.00 0.00 H > ATOM 36 2HA GLY A 4 5.413 6.217 11.288 1.00 0.00 H > ATOM 37 N GLY A 5 7.280 4.592 11.490 1.00 0.00 N > ATOM 38 CA GLY A 5 8.452 3.736 11.634 1.00 0.00 C > ATOM 39 C GLY A 5 8.050 2.298 11.933 1.00 0.00 C > ATOM 40 O GLY A 5 8.891 1.466 12.274 1.00 0.00 O > ATOM 41 H GLY A 5 6.871 5.008 12.314 1.00 0.00 H > ATOM 42 1HA GLY A 5 9.042 3.770 10.718 1.00 0.00 H > ATOM 43 2HA GLY A 5 9.083 4.116 12.437 1.00 0.00 H > ATOM 44 N GLY A 6 6.760 2.010 11.803 1.00 0.00 N > ATOM 45 CA GLY A 6 6.242 0.673 12.068 1.00 0.00 C > ATOM 46 C GLY A 6 6.552 -0.277 10.918 1.00 0.00 C > ATOM 47 O GLY A 6 6.541 -1.496 11.087 1.00 0.00 O > ATOM 48 H GLY A 6 6.120 2.736 11.512 1.00 0.00 H > ATOM 49 1HA GLY A 6 6.681 0.290 12.989 1.00 0.00 H > ATOM 50 2HA GLY A 6 5.165 0.724 12.223 1.00 0.00 H > ATOM 51 N GLY A 7 6.828 0.290 9.748 1.00 0.00 N > ATOM 52 CA GLY A 7 7.183 -0.504 8.578 1.00 0.00 C > ATOM 53 C GLY A 7 5.949 -0.868 7.763 1.00 0.00 C > ATOM 54 O GLY A 7 4.822 -0.566 8.157 1.00 0.00 O > ATOM 55 H GLY A 7 6.790 1.296 9.668 1.00 0.00 H > ATOM 56 1HA GLY A 7 7.881 0.057 7.957 1.00 0.00 H > ATOM 57 2HA GLY A 7 7.694 -1.412 8.896 1.00 0.00 H > ATOM 58 N GLY A 8 6.168 -1.518 6.625 1.00 0.00 N > ATOM 59 CA GLY A 8 5.076 -1.888 5.732 1.00 0.00 C > ATOM 60 C GLY A 8 4.686 -0.726 4.828 1.00 0.00 C > ATOM 61 O GLY A 8 3.577 -0.685 4.296 1.00 0.00 O > ATOM 62 H GLY A 8 7.115 -1.762 6.372 1.00 0.00 H > ATOM 63 1HA GLY A 8 5.377 -2.741 5.125 1.00 0.00 H > ATOM 64 2HA GLY A 8 4.214 -2.200 6.321 1.00 0.00 H > ATOM 65 N CYS A 9 5.605 0.219 4.657 1.00 0.00 N > ATOM 66 CA CYS A 9 5.304 1.464 3.962 1.00 0.00 C > ATOM 67 C CYS A 9 6.573 2.125 3.439 1.00 0.00 C > ATOM 68 O CYS A 9 7.566 2.238 4.157 1.00 0.00 O > ATOM 69 CB CYS A 9 4.575 2.436 4.890 1.00 0.00 C > ATOM 70 SG CYS A 9 4.113 4.000 4.108 1.00 0.00 S > ATOM 71 V1 CYS A 9 3.428 4.997 5.431 1.00 0.00 X > ATOM 72 H CYS A 9 6.537 0.070 5.018 1.00 0.00 H > ATOM 73 HA CYS A 9 4.654 1.239 3.115 1.00 0.00 H > ATOM 74 1HB CYS A 9 3.666 1.966 5.268 1.00 0.00 H > ATOM 75 2HB CYS A 9 5.207 2.662 5.749 1.00 0.00 H > ATOM 76 N GLY A 10 6.534 2.559 2.184 1.00 0.00 N > ATOM 77 CA GLY A 10 7.671 3.236 1.572 1.00 0.00 C > ATOM 78 C GLY A 10 7.468 3.408 0.072 1.00 0.00 C > ATOM 79 O GLY A 10 6.444 2.999 -0.476 1.00 0.00 O > ATOM 80 OXT GLY A 10 8.311 3.947 -0.590 1.00 0.00 O > ATOM 81 H GLY A 10 5.695 2.417 1.640 1.00 0.00 H > ATOM 82 1HA GLY A 10 7.809 4.211 2.039 1.00 0.00 H > ATOM 83 2HA GLY A 10 8.579 2.661 1.756 1.00 0.00 H 194,204c194,204 < pose -14.4575 6.20631 11.2259 0.03966 0.07733 -0.91417 -1.59406 0 -2.47018 0 0 0 0 1.04957 0 0.15055 -2.63331 0 1.12771 0.25402 -7.30377 0 9.64007 0 15.2383 0 15.6365 < GLY:NtermProteinFull_1 -0.41972 0.0357 0.29841 0.00013 0 -0.08668 0.10107 0 0 0 0 0 0 0 0 0 0 0 0.0306 0 0 0 0.79816 0 0 0 0.75767 < DBR:C-conjugated_2 -2.28956 2.71857 1.04566 0.03588 0.04477 -0.34982 0.12058 0 0 0 0 0 0 0.52479 0 0.07528 -1.31665 0 0.64527 0 -0.74337 0 0 0 -0.21498 0 0.29641 < GLY_3 -2.92015 0.23366 2.41262 6e-05 0 0.16053 -2.74394 0 0 0 0 0 0 0 0 0 0 0 0.0024 0 -1.10531 0 0.79816 0 0.84108 0 -2.32089 < GLY_4 -1.06797 0.1477 1.39758 2e-05 0 -0.20122 0.47873 0 0 0 0 0 0 0 0 0 0 0 0.04485 0 -0.89536 0 0.79816 0 2.40819 0 3.11069 < GLY_5 -0.70932 0.06019 0.80801 5e-05 0 0.00253 0.28263 0 0 0 0 0 0 0 0 0 0 0 0.22641 0 -1.11331 0 0.79816 0 2.41171 0 2.76707 < GLY_6 -1.0883 0.08011 1.24844 0.00011 0 0.00941 -0.53054 0 0 0 0 0 0 0 0 0 0 0 0.17755 0 -1.10666 0 0.79816 0 2.73054 0 2.31882 < GLY_7 -1.84184 0.07144 1.77484 0.00011 0 -0.00343 -0.07679 0 0 0 0 0 0 0 0 0 0 0 0.0036 0 -1.12927 0 0.79816 0 2.99429 0 2.5911 < GLY_8 -0.62839 0.0336 0.6215 0.0001 0 -0.05876 0.48434 0 0 0 0 0 0 0 0 0 0 0 0.00119 0 -1.00361 0 0.79816 0 2.44864 0 2.69676 < CYS:SidechainConjugation_9 -2.8581 2.80455 1.29903 0.00305 0.03256 -0.33686 0.51791 0 0 0 0 0 0 0.52479 0 0.07528 -1.31665 0 -0.00417 0.25402 -0.20688 0 3.25479 0 1.37208 0 5.41541 < GLY:CtermProteinFull_10 -0.63414 0.02079 0.31983 0.00015 0 -0.04988 -0.22805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.24678 0 0.47364 --- > pose -12.6291 2.98883 10.9274 0.02937 0.07509 -0.87606 0.67241 0 -1.07599 0 0 0 0 0.98485 0 0.19081 4.27353 0 0.67137 0.07471 -6.64426 0 9.64007 0 13.0047 0 22.3077 > GLY:NtermProteinFull_1 -0.48698 0.03919 0.30568 0.00012 0 -0.08322 0.5827 0 0 0 0 0 0 0 0 0 0 0 0.0011 0 0 0 0.79816 0 0 0 1.15675 > DBR:C-conjugated_2 -2.53367 1.14396 1.44245 0.02603 0.04462 -0.08684 0.67606 0 0 0 0 0 0 0.49243 0 0.14294 2.13677 0 0.09936 0 -0.02 0 0 0 0.05732 0 3.62141 > GLY_3 -1.59171 0.05159 1.42728 5e-05 0 -0.02606 -1.23202 0 0 0 0 0 0 0 0 0 0 0 0.11094 0 -1.0421 0 0.79816 0 0.87818 0 -0.62568 > GLY_4 -1.53365 0.24847 1.53662 2e-05 0 -0.19897 0.34963 0 0 0 0 0 0 0 0 0 0 0 0.08579 0 -0.90295 0 0.79816 0 2.15388 0 2.537 > GLY_5 -0.86035 0.11441 1.00339 6e-05 0 0.00718 0.28791 0 0 0 0 0 0 0 0 0 0 0 0.00128 0 -1.10221 0 0.79816 0 2.34381 0 2.59363 > GLY_6 -1.12502 0.13214 1.34442 7e-05 0 -0.07287 -0.68413 0 0 0 0 0 0 0 0 0 0 0 0.0228 0 -0.89889 0 0.79816 0 1.93211 0 1.4488 > GLY_7 -1.32028 0.15426 1.681 0.00012 0 -0.25786 0.49227 0 0 0 0 0 0 0 0 0 0 0 0.02042 0 -1.20747 0 0.79816 0 2.15404 0 2.51467 > GLY_8 -0.56963 0.02966 0.68026 8e-05 0 -0.07758 0.41836 0 0 0 0 0 0 0 0 0 0 0 0.3644 0 -0.99634 0 0.79816 0 2.10893 0 2.7563 > CYS:SidechainConjugation_9 -2.24223 1.06121 1.25333 0.00267 0.03048 -0.037 0.05586 0 0 0 0 0 0 0.49243 0 0.04788 2.13677 0 -0.03472 0.07471 -0.4743 0 3.25479 0 1.1263 0 6.74816 > GLY:CtermProteinFull_10 -0.36556 0.01394 0.25295 0.00015 0 -0.04284 -0.27422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.25009 0 0.63268 Only in /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine: S_0004.pdb diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0005.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0005.pdb 11,93c11,93 < ATOM 1 N GLY A 1 9.582 5.412 -7.321 1.00 0.00 N < ATOM 2 CA GLY A 1 8.261 5.188 -6.747 1.00 0.00 C < ATOM 3 C GLY A 1 8.285 5.344 -5.232 1.00 0.00 C < ATOM 4 O GLY A 1 9.195 4.856 -4.562 1.00 0.00 O < ATOM 5 1H GLY A 1 9.537 5.303 -8.314 1.00 0.00 H < ATOM 6 2H GLY A 1 9.889 6.337 -7.101 1.00 0.00 H < ATOM 7 3H GLY A 1 10.227 4.748 -6.943 1.00 0.00 H < ATOM 8 1HA GLY A 1 7.552 5.895 -7.178 1.00 0.00 H < ATOM 9 2HA GLY A 1 7.915 4.188 -7.008 1.00 0.00 H < HETATM 10 N DBR A 2 7.279 6.027 -4.697 1.00 0.00 N < HETATM 11 CA DBR A 2 7.287 6.370 -3.266 1.00 0.00 C < HETATM 12 C DBR A 2 6.964 5.144 -2.472 1.00 0.00 C < HETATM 13 O DBR A 2 5.795 4.865 -2.131 1.00 0.00 O < HETATM 14 CB DBR A 2 6.267 7.463 -3.023 1.00 0.00 C < HETATM 15 CG DBR A 2 6.962 7.332 -1.701 1.00 0.00 C < HETATM 16 V1 DBR A 2 7.338 8.521 -4.023 1.00 0.00 X < HETATM 17 H DBR A 2 6.437 6.362 -5.220 1.00 0.00 H < HETATM 18 HA DBR A 2 8.276 6.720 -2.985 1.00 0.00 H < HETATM 19 1HB DBR A 2 5.322 8.010 -2.888 1.00 0.00 H < HETATM 20 1HG DBR A 2 7.257 8.354 -1.333 1.00 0.00 H < HETATM 21 2HG DBR A 2 7.882 6.748 -1.776 1.00 0.00 H < HETATM 22 3HG DBR A 2 6.280 6.852 -0.978 1.00 0.00 H < ATOM 23 N GLY A 3 8.009 4.272 -2.098 1.00 0.00 N < ATOM 24 CA GLY A 3 7.746 3.002 -1.432 1.00 0.00 C < ATOM 25 C GLY A 3 7.813 1.840 -2.415 1.00 0.00 C < ATOM 26 O GLY A 3 7.420 0.719 -2.093 1.00 0.00 O < ATOM 27 H GLY A 3 8.964 4.534 -2.298 1.00 0.00 H < ATOM 28 1HA GLY A 3 8.475 2.852 -0.635 1.00 0.00 H < ATOM 29 2HA GLY A 3 6.762 3.033 -0.965 1.00 0.00 H < ATOM 30 N GLY A 4 8.312 2.115 -3.615 1.00 0.00 N < ATOM 31 CA GLY A 4 8.478 1.082 -4.631 1.00 0.00 C < ATOM 32 C GLY A 4 7.376 1.159 -5.680 1.00 0.00 C < ATOM 33 O GLY A 4 7.452 0.510 -6.723 1.00 0.00 O < ATOM 34 H GLY A 4 8.584 3.064 -3.829 1.00 0.00 H < ATOM 35 1HA GLY A 4 9.450 1.195 -5.110 1.00 0.00 H < ATOM 36 2HA GLY A 4 8.466 0.101 -4.157 1.00 0.00 H < ATOM 37 N GLY A 5 6.351 1.956 -5.397 1.00 0.00 N < ATOM 38 CA GLY A 5 5.225 2.110 -6.310 1.00 0.00 C < ATOM 39 C GLY A 5 4.952 3.579 -6.606 1.00 0.00 C < ATOM 40 O GLY A 5 5.471 4.466 -5.927 1.00 0.00 O < ATOM 41 H GLY A 5 6.353 2.469 -4.527 1.00 0.00 H < ATOM 42 1HA GLY A 5 5.435 1.581 -7.239 1.00 0.00 H < ATOM 43 2HA GLY A 5 4.338 1.652 -5.873 1.00 0.00 H < ATOM 44 N GLY A 6 4.134 3.831 -7.622 1.00 0.00 N < ATOM 45 CA GLY A 6 3.759 5.192 -7.985 1.00 0.00 C < ATOM 46 C GLY A 6 4.947 5.959 -8.551 1.00 0.00 C < ATOM 47 O GLY A 6 5.848 5.372 -9.151 1.00 0.00 O < ATOM 48 H GLY A 6 3.763 3.059 -8.157 1.00 0.00 H < ATOM 49 1HA GLY A 6 2.955 5.164 -8.720 1.00 0.00 H < ATOM 50 2HA GLY A 6 3.373 5.709 -7.107 1.00 0.00 H < ATOM 51 N GLY A 7 4.944 7.273 -8.357 1.00 0.00 N < ATOM 52 CA GLY A 7 6.037 8.119 -8.823 1.00 0.00 C < ATOM 53 C GLY A 7 5.763 9.587 -8.523 1.00 0.00 C < ATOM 54 O GLY A 7 4.625 9.974 -8.255 1.00 0.00 O < ATOM 55 H GLY A 7 4.165 7.697 -7.875 1.00 0.00 H < ATOM 56 1HA GLY A 7 6.965 7.813 -8.340 1.00 0.00 H < ATOM 57 2HA GLY A 7 6.172 7.981 -9.895 1.00 0.00 H < ATOM 58 N GLY A 8 6.811 10.401 -8.572 1.00 0.00 N < ATOM 59 CA GLY A 8 6.686 11.829 -8.306 1.00 0.00 C < ATOM 60 C GLY A 8 6.954 12.142 -6.839 1.00 0.00 C < ATOM 61 O GLY A 8 7.007 13.307 -6.443 1.00 0.00 O < ATOM 62 H GLY A 8 7.719 10.021 -8.798 1.00 0.00 H < ATOM 63 1HA GLY A 8 7.386 12.379 -8.933 1.00 0.00 H < ATOM 64 2HA GLY A 8 5.684 12.163 -8.575 1.00 0.00 H < ATOM 65 N CYS A 9 7.123 11.097 -6.038 1.00 0.00 N < ATOM 66 CA CYS A 9 7.401 11.258 -4.616 1.00 0.00 C < ATOM 67 C CYS A 9 8.896 11.176 -4.334 1.00 0.00 C < ATOM 68 O CYS A 9 9.674 10.741 -5.183 1.00 0.00 O < ATOM 69 CB CYS A 9 6.674 10.189 -3.800 1.00 0.00 C < ATOM 70 SG CYS A 9 7.332 8.518 -4.019 1.00 0.00 S < ATOM 71 V1 CYS A 9 6.271 7.468 -3.027 1.00 0.00 X < ATOM 72 H CYS A 9 7.057 10.165 -6.423 1.00 0.00 H < ATOM 73 HA CYS A 9 7.041 12.238 -4.302 1.00 0.00 H < ATOM 74 1HB CYS A 9 6.731 10.438 -2.740 1.00 0.00 H < ATOM 75 2HB CYS A 9 5.620 10.175 -4.077 1.00 0.00 H < ATOM 76 N GLY A 10 9.291 11.595 -3.137 1.00 0.00 N < ATOM 77 CA GLY A 10 10.683 11.502 -2.713 1.00 0.00 C < ATOM 78 C GLY A 10 10.813 11.673 -1.205 1.00 0.00 C < ATOM 79 O GLY A 10 9.819 11.863 -0.504 1.00 0.00 O < ATOM 80 OXT GLY A 10 11.894 11.624 -0.687 1.00 0.00 O < ATOM 81 H GLY A 10 8.610 11.988 -2.503 1.00 0.00 H < ATOM 82 1HA GLY A 10 11.089 10.535 -3.009 1.00 0.00 H < ATOM 83 2HA GLY A 10 11.270 12.266 -3.222 1.00 0.00 H --- > ATOM 1 N GLY A 1 6.034 4.273 0.516 1.00 0.00 N > ATOM 2 CA GLY A 1 6.434 4.482 1.903 1.00 0.00 C > ATOM 3 C GLY A 1 5.435 5.367 2.637 1.00 0.00 C > ATOM 4 O GLY A 1 5.036 6.418 2.135 1.00 0.00 O > ATOM 5 1H GLY A 1 6.705 3.690 0.059 1.00 0.00 H > ATOM 6 2H GLY A 1 5.137 3.831 0.491 1.00 0.00 H > ATOM 7 3H GLY A 1 5.984 5.155 0.047 1.00 0.00 H > ATOM 8 1HA GLY A 1 6.513 3.519 2.407 1.00 0.00 H > ATOM 9 2HA GLY A 1 7.422 4.941 1.931 1.00 0.00 H > HETATM 10 N DBR A 2 5.034 4.936 3.828 1.00 0.00 N > HETATM 11 CA DBR A 2 4.127 5.751 4.651 1.00 0.00 C > HETATM 12 C DBR A 2 4.827 7.017 5.035 1.00 0.00 C > HETATM 13 O DBR A 2 4.273 8.133 4.948 1.00 0.00 O > HETATM 14 CB DBR A 2 3.731 4.952 5.875 1.00 0.00 C > HETATM 15 CG DBR A 2 2.847 6.158 5.775 1.00 0.00 C > HETATM 16 V1 DBR A 2 2.972 3.713 4.801 1.00 0.00 X > HETATM 17 H DBR A 2 5.316 4.026 4.261 1.00 0.00 H > HETATM 18 HA DBR A 2 3.242 6.001 4.072 1.00 0.00 H > HETATM 19 1HB DBR A 2 3.689 4.550 6.898 1.00 0.00 H > HETATM 20 1HG DBR A 2 1.776 5.850 5.932 1.00 0.00 H > HETATM 21 2HG DBR A 2 2.898 6.625 4.789 1.00 0.00 H > HETATM 22 3HG DBR A 2 3.145 6.892 6.545 1.00 0.00 H > ATOM 23 N GLY A 3 6.153 6.949 5.515 1.00 0.00 N > ATOM 24 CA GLY A 3 6.855 8.134 5.995 1.00 0.00 C > ATOM 25 C GLY A 3 6.753 8.259 7.509 1.00 0.00 C > ATOM 26 O GLY A 3 7.427 9.089 8.120 1.00 0.00 O > ATOM 27 H GLY A 3 6.627 6.058 5.527 1.00 0.00 H > ATOM 28 1HA GLY A 3 7.903 8.079 5.700 1.00 0.00 H > ATOM 29 2HA GLY A 3 6.435 9.022 5.523 1.00 0.00 H > ATOM 30 N GLY A 4 5.906 7.431 8.111 1.00 0.00 N > ATOM 31 CA GLY A 4 5.744 7.420 9.560 1.00 0.00 C > ATOM 32 C GLY A 4 6.754 6.492 10.221 1.00 0.00 C > ATOM 33 O GLY A 4 7.139 6.696 11.372 1.00 0.00 O > ATOM 34 H GLY A 4 5.361 6.792 7.550 1.00 0.00 H > ATOM 35 1HA GLY A 4 5.866 8.432 9.947 1.00 0.00 H > ATOM 36 2HA GLY A 4 4.732 7.101 9.810 1.00 0.00 H > ATOM 37 N GLY A 5 7.180 5.470 9.486 1.00 0.00 N > ATOM 38 CA GLY A 5 8.227 4.571 9.957 1.00 0.00 C > ATOM 39 C GLY A 5 7.656 3.492 10.869 1.00 0.00 C > ATOM 40 O GLY A 5 8.393 2.830 11.599 1.00 0.00 O > ATOM 41 H GLY A 5 6.769 5.312 8.577 1.00 0.00 H > ATOM 42 1HA GLY A 5 8.720 4.107 9.103 1.00 0.00 H > ATOM 43 2HA GLY A 5 8.983 5.143 10.494 1.00 0.00 H > ATOM 44 N GLY A 6 6.339 3.321 10.822 1.00 0.00 N > ATOM 45 CA GLY A 6 5.649 2.431 11.749 1.00 0.00 C > ATOM 46 C GLY A 6 5.588 1.010 11.204 1.00 0.00 C > ATOM 47 O GLY A 6 5.353 0.059 11.950 1.00 0.00 O > ATOM 48 H GLY A 6 5.803 3.820 10.127 1.00 0.00 H > ATOM 49 1HA GLY A 6 6.165 2.435 12.709 1.00 0.00 H > ATOM 50 2HA GLY A 6 4.640 2.801 11.925 1.00 0.00 H > ATOM 51 N GLY A 7 5.800 0.871 9.900 1.00 0.00 N > ATOM 52 CA GLY A 7 5.703 -0.426 9.241 1.00 0.00 C > ATOM 53 C GLY A 7 4.289 -0.683 8.736 1.00 0.00 C > ATOM 54 O GLY A 7 3.342 -0.009 9.143 1.00 0.00 O > ATOM 55 H GLY A 7 6.035 1.685 9.351 1.00 0.00 H > ATOM 56 1HA GLY A 7 6.404 -0.464 8.408 1.00 0.00 H > ATOM 57 2HA GLY A 7 5.992 -1.211 9.940 1.00 0.00 H > ATOM 58 N GLY A 8 4.152 -1.662 7.848 1.00 0.00 N > ATOM 59 CA GLY A 8 2.868 -1.954 7.222 1.00 0.00 C > ATOM 60 C GLY A 8 2.542 -0.938 6.135 1.00 0.00 C > ATOM 61 O GLY A 8 1.384 -0.778 5.749 1.00 0.00 O > ATOM 62 H GLY A 8 4.958 -2.218 7.601 1.00 0.00 H > ATOM 63 1HA GLY A 8 2.892 -2.956 6.794 1.00 0.00 H > ATOM 64 2HA GLY A 8 2.084 -1.947 7.979 1.00 0.00 H > ATOM 65 N CYS A 9 3.569 -0.254 5.644 1.00 0.00 N > ATOM 66 CA CYS A 9 3.376 0.941 4.830 1.00 0.00 C > ATOM 67 C CYS A 9 4.587 1.207 3.946 1.00 0.00 C > ATOM 68 O CYS A 9 5.427 2.049 4.264 1.00 0.00 O > ATOM 69 CB CYS A 9 3.120 2.160 5.717 1.00 0.00 C > ATOM 70 SG CYS A 9 2.973 3.716 4.807 1.00 0.00 S > ATOM 71 V1 CYS A 9 3.728 4.948 5.870 1.00 0.00 X > ATOM 72 H CYS A 9 4.509 -0.569 5.839 1.00 0.00 H > ATOM 73 HA CYS A 9 2.506 0.787 4.192 1.00 0.00 H > ATOM 74 1HB CYS A 9 2.200 2.011 6.283 1.00 0.00 H > ATOM 75 2HB CYS A 9 3.933 2.264 6.435 1.00 0.00 H > ATOM 76 N GLY A 10 4.672 0.485 2.834 1.00 0.00 N > ATOM 77 CA GLY A 10 5.859 0.518 1.988 1.00 0.00 C > ATOM 78 C GLY A 10 5.624 1.365 0.743 1.00 0.00 C > ATOM 79 O GLY A 10 4.540 1.916 0.552 1.00 0.00 O > ATOM 80 OXT GLY A 10 6.500 1.500 -0.065 1.00 0.00 O > ATOM 81 H GLY A 10 3.895 -0.103 2.569 1.00 0.00 H > ATOM 82 1HA GLY A 10 6.698 0.922 2.553 1.00 0.00 H > ATOM 83 2HA GLY A 10 6.127 -0.497 1.696 1.00 0.00 H 194,204c194,204 < pose -15.4332 5.46952 13.6267 0.48426 0.09058 -1.59181 -4.45345 0 -1.49886 0 0 0 0 1.03031 0 13.0318 -5.14166 0 0.51144 0.74298 -6.49473 0 9.64007 0 15.62 0 25.634 < GLY:NtermProteinFull_1 -3.09693 0.34858 2.18346 4e-05 0 -0.50212 -2.32703 0 0 0 0 0 0 0 0 0 0 0 0.28565 0 0 0 0.79816 0 0 0 -2.31019 < DBR:C-conjugated_2 -2.34021 2.13043 2.15325 0.48018 0.04477 -0.09335 -0.26354 0 0 0 0 0 0 0.51516 0 6.5159 -2.57083 0 0.17949 0 0.4352 0 0 0 0.42211 0 7.60854 < GLY_3 -1.19465 0.36865 1.18337 6e-05 0 -0.00987 -0.52245 0 0 0 0 0 0 0 0 0 0 0 0.03066 0 -1.10452 0 0.79816 0 1.4553 0 1.00471 < GLY_4 -1.28201 0.07992 1.31059 6e-05 0 -0.22946 -0.26669 0 0 0 0 0 0 0 0 0 0 0 0.00206 0 -1.11197 0 0.79816 0 2.05008 0 1.35071 < GLY_5 -2.17711 0.29415 2.72252 0.00011 0 -0.12797 -0.94801 0 0 0 0 0 0 0 0 0 0 0 0.01912 0 -1.12203 0 0.79816 0 2.62766 0 2.08659 < GLY_6 -0.91757 0.04799 0.91384 6e-05 0 -0.24046 -0.54773 0 0 0 0 0 0 0 0 0 0 0 0.01081 0 -1.06122 0 0.79816 0 2.88152 0 1.8854 < GLY_7 -1.25049 0.1442 1.01672 0.00011 0 -0.11332 0.71889 0 0 0 0 0 0 0 0 0 0 0 0 0 -1.32697 0 0.79816 0 2.77152 0 2.75883 < GLY_8 -0.51853 0.04559 0.61387 5e-05 0 -0.04775 0.04147 0 0 0 0 0 0 0 0 0 0 0 0.00263 0 -1.09928 0 0.79816 0 2.42619 0 2.2624 < CYS:SidechainConjugation_9 -2.22241 2.0014 1.17703 0.00345 0.04582 -0.20116 -0.1751 0 0 0 0 0 0 0.51516 0 6.5159 -2.57083 0 -0.01898 0.74298 -0.10394 0 3.25479 0 0.95551 0 9.91961 < GLY:CtermProteinFull_10 -0.43329 0.00861 0.35211 0.00015 0 -0.02634 -0.16326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.03009 0 0.56624 --- > pose -13.657 5.02208 14.498 0.64927 0.10456 -1.19166 -4.81405 0 0 -1.12903 0 0 0 1.0913 0 22.8003 24.5762 0 1.92731 0.54905 -7.23922 0 9.64007 0 13.3013 0 66.1285 > GLY:NtermProteinFull_1 -2.06315 0.57667 2.6231 3e-05 0 -0.15154 -3.84487 0 0 0 0 0 0 0 0 0 0 0 0.05978 0 0 0 0.79816 0 0 0 -2.00183 > DBR:C-conjugated_2 -2.164 1.64801 1.72561 0.6411 0.04477 -0.10853 0.10831 0 0 0 0 0 0 0.54565 0 18.685 12.2881 0 0.1082 0 -0.44724 0 0 0 0.0079 0 33.0829 > GLY_3 -1.08651 0.08761 0.8569 6e-05 0 -0.11392 -0.03494 0 0 0 0 0 0 0 0 0 0 0 0.01934 0 -1.10608 0 0.79816 0 0.98239 0 0.40302 > GLY_4 -1.09731 0.14758 1.08052 9e-05 0 -0.09621 1.09597 0 0 0 0 0 0 0 0 0 0 0 0.14286 0 -1.03501 0 0.79816 0 2.02558 0 3.06224 > GLY_5 -0.84311 0.0696 0.99068 7e-05 0 -0.07128 1.11548 0 0 0 0 0 0 0 0 0 0 0 0.2739 0 -1.00791 0 0.79816 0 1.90522 0 3.23082 > GLY_6 -0.70667 0.1009 0.85717 7e-05 0 -0.06879 0.56946 0 0 0 0 0 0 0 0 0 0 0 0.05429 0 -1.0602 0 0.79816 0 1.75158 0 2.29598 > GLY_7 -1.12329 0.14693 1.20229 0.0001 0 -0.12642 0.80647 0 0 0 0 0 0 0 0 0 0 0 0.08796 0 -1.2906 0 0.79816 0 2.1418 0 2.64341 > GLY_8 -0.53012 0.02498 0.56411 7e-05 0 -0.06416 0.47679 0 0 0 0 0 0 0 0 0 0 0 1.07791 0 -0.89368 0 0.79816 0 2.17159 0 3.62566 > CYS:SidechainConjugation_9 -2.68913 1.70619 1.98 0.00755 0.05979 -0.32643 -1.23842 0 0 0 0 0 0 0.54565 0 4.1153 12.2881 0 0.10307 0.54905 -0.39851 0 3.25479 0 1.62122 0 21.5782 > GLY:CtermProteinFull_10 -1.35367 0.51359 2.61764 0.00014 0 -0.0644 -3.86831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.69399 0 -0.66287 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0007.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0007.pdb 11,93c11,93 < ATOM 1 N GLY A 1 3.849 -1.721 6.166 1.00 0.00 N < ATOM 2 CA GLY A 1 3.367 -0.493 6.788 1.00 0.00 C < ATOM 3 C GLY A 1 4.243 0.695 6.412 1.00 0.00 C < ATOM 4 O GLY A 1 4.552 0.904 5.239 1.00 0.00 O < ATOM 5 1H GLY A 1 3.257 -2.482 6.430 1.00 0.00 H < ATOM 6 2H GLY A 1 3.836 -1.618 5.172 1.00 0.00 H < ATOM 7 3H GLY A 1 4.783 -1.905 6.470 1.00 0.00 H < ATOM 8 1HA GLY A 1 2.340 -0.306 6.476 1.00 0.00 H < ATOM 9 2HA GLY A 1 3.357 -0.613 7.871 1.00 0.00 H < HETATM 10 N DBR A 2 4.640 1.472 7.414 1.00 0.00 N < HETATM 11 CA DBR A 2 5.500 2.639 7.158 1.00 0.00 C < HETATM 12 C DBR A 2 6.932 2.224 7.295 1.00 0.00 C < HETATM 13 O DBR A 2 7.819 2.646 6.524 1.00 0.00 O < HETATM 14 CB DBR A 2 5.149 3.727 8.152 1.00 0.00 C < HETATM 15 CG DBR A 2 6.113 4.872 8.229 1.00 0.00 C < HETATM 16 V1 DBR A 2 3.533 4.482 7.866 1.00 0.00 X < HETATM 17 H DBR A 2 4.388 1.328 8.419 1.00 0.00 H < HETATM 18 HA DBR A 2 5.332 2.995 6.146 1.00 0.00 H < HETATM 19 1HB DBR A 2 5.095 3.227 9.130 1.00 0.00 H < HETATM 20 1HG DBR A 2 5.715 5.648 8.940 1.00 0.00 H < HETATM 21 2HG DBR A 2 6.242 5.367 7.264 1.00 0.00 H < HETATM 22 3HG DBR A 2 7.091 4.501 8.584 1.00 0.00 H < ATOM 23 N GLY A 3 7.293 1.332 8.327 1.00 0.00 N < ATOM 24 CA GLY A 3 8.666 0.870 8.494 1.00 0.00 C < ATOM 25 C GLY A 3 8.866 -0.501 7.860 1.00 0.00 C < ATOM 26 O GLY A 3 9.320 -0.608 6.721 1.00 0.00 O < ATOM 27 H GLY A 3 6.583 1.006 8.966 1.00 0.00 H < ATOM 28 1HA GLY A 3 9.349 1.588 8.041 1.00 0.00 H < ATOM 29 2HA GLY A 3 8.907 0.822 9.556 1.00 0.00 H < ATOM 30 N GLY A 4 8.525 -1.547 8.604 1.00 0.00 N < ATOM 31 CA GLY A 4 8.607 -2.910 8.094 1.00 0.00 C < ATOM 32 C GLY A 4 7.226 -3.456 7.755 1.00 0.00 C < ATOM 33 O GLY A 4 6.340 -2.713 7.332 1.00 0.00 O < ATOM 34 H GLY A 4 8.200 -1.394 9.548 1.00 0.00 H < ATOM 35 1HA GLY A 4 9.237 -2.928 7.205 1.00 0.00 H < ATOM 36 2HA GLY A 4 9.082 -3.549 8.837 1.00 0.00 H < ATOM 37 N GLY A 5 7.047 -4.759 7.945 1.00 0.00 N < ATOM 38 CA GLY A 5 5.787 -5.415 7.617 1.00 0.00 C < ATOM 39 C GLY A 5 4.799 -5.318 8.772 1.00 0.00 C < ATOM 40 O GLY A 5 3.627 -5.669 8.630 1.00 0.00 O < ATOM 41 H GLY A 5 7.804 -5.309 8.325 1.00 0.00 H < ATOM 42 1HA GLY A 5 5.359 -4.956 6.727 1.00 0.00 H < ATOM 43 2HA GLY A 5 5.973 -6.463 7.380 1.00 0.00 H < ATOM 44 N GLY A 6 5.277 -4.839 9.915 1.00 0.00 N < ATOM 45 CA GLY A 6 4.426 -4.650 11.083 1.00 0.00 C < ATOM 46 C GLY A 6 4.789 -3.373 11.829 1.00 0.00 C < ATOM 47 O GLY A 6 5.727 -2.669 11.455 1.00 0.00 O < ATOM 48 H GLY A 6 6.257 -4.599 9.976 1.00 0.00 H < ATOM 49 1HA GLY A 6 3.383 -4.609 10.770 1.00 0.00 H < ATOM 50 2HA GLY A 6 4.528 -5.507 11.750 1.00 0.00 H < ATOM 51 N GLY A 7 4.040 -3.078 12.887 1.00 0.00 N < ATOM 52 CA GLY A 7 4.273 -1.877 13.680 1.00 0.00 C < ATOM 53 C GLY A 7 3.367 -0.737 13.234 1.00 0.00 C < ATOM 54 O GLY A 7 3.368 0.340 13.830 1.00 0.00 O < ATOM 55 H GLY A 7 3.289 -3.702 13.147 1.00 0.00 H < ATOM 56 1HA GLY A 7 4.097 -2.097 14.733 1.00 0.00 H < ATOM 57 2HA GLY A 7 5.316 -1.576 13.585 1.00 0.00 H < ATOM 58 N GLY A 8 2.593 -0.981 12.182 1.00 0.00 N < ATOM 59 CA GLY A 8 1.668 0.020 11.663 1.00 0.00 C < ATOM 60 C GLY A 8 2.405 1.094 10.874 1.00 0.00 C < ATOM 61 O GLY A 8 3.448 0.832 10.274 1.00 0.00 O < ATOM 62 H GLY A 8 2.646 -1.882 11.730 1.00 0.00 H < ATOM 63 1HA GLY A 8 0.930 -0.463 11.024 1.00 0.00 H < ATOM 64 2HA GLY A 8 1.126 0.478 12.490 1.00 0.00 H < ATOM 65 N CYS A 9 1.857 2.305 10.878 1.00 0.00 N < ATOM 66 CA CYS A 9 2.526 3.450 10.272 1.00 0.00 C < ATOM 67 C CYS A 9 1.970 4.762 10.813 1.00 0.00 C < ATOM 68 O CYS A 9 1.090 4.766 11.672 1.00 0.00 O < ATOM 69 CB CYS A 9 2.366 3.424 8.752 1.00 0.00 C < ATOM 70 SG CYS A 9 3.539 4.479 7.867 1.00 0.00 S < ATOM 71 V1 CYS A 9 5.143 3.730 8.151 1.00 0.00 X < ATOM 72 H CYS A 9 0.955 2.435 11.312 1.00 0.00 H < ATOM 73 HA CYS A 9 3.588 3.397 10.511 1.00 0.00 H < ATOM 74 1HB CYS A 9 2.492 2.403 8.390 1.00 0.00 H < ATOM 75 2HB CYS A 9 1.358 3.743 8.486 1.00 0.00 H < ATOM 76 N GLY A 10 2.491 5.873 10.304 1.00 0.00 N < ATOM 77 CA GLY A 10 2.033 7.194 10.719 1.00 0.00 C < ATOM 78 C GLY A 10 1.388 7.943 9.560 1.00 0.00 C < ATOM 79 O GLY A 10 1.304 7.428 8.445 1.00 0.00 O < ATOM 80 OXT GLY A 10 0.955 9.049 9.728 1.00 0.00 O < ATOM 81 H GLY A 10 3.222 5.802 9.611 1.00 0.00 H < ATOM 82 1HA GLY A 10 1.317 7.091 11.534 1.00 0.00 H < ATOM 83 2HA GLY A 10 2.876 7.767 11.104 1.00 0.00 H --- > ATOM 1 N GLY A 1 8.122 5.247 1.108 1.00 0.00 N > ATOM 2 CA GLY A 1 8.133 4.621 2.424 1.00 0.00 C > ATOM 3 C GLY A 1 7.074 5.231 3.333 1.00 0.00 C > ATOM 4 O GLY A 1 6.519 6.288 3.034 1.00 0.00 O > ATOM 5 1H GLY A 1 8.826 4.829 0.533 1.00 0.00 H > ATOM 6 2H GLY A 1 7.226 5.118 0.684 1.00 0.00 H > ATOM 7 3H GLY A 1 8.308 6.225 1.202 1.00 0.00 H > ATOM 8 1HA GLY A 1 7.955 3.551 2.320 1.00 0.00 H > ATOM 9 2HA GLY A 1 9.118 4.740 2.876 1.00 0.00 H > HETATM 10 N DBR A 2 6.797 4.558 4.445 1.00 0.00 N > HETATM 11 CA DBR A 2 5.763 5.044 5.374 1.00 0.00 C > HETATM 12 C DBR A 2 6.409 5.388 6.680 1.00 0.00 C > HETATM 13 O DBR A 2 5.744 5.775 7.664 1.00 0.00 O > HETATM 14 CB DBR A 2 4.720 3.959 5.549 1.00 0.00 C > HETATM 15 CG DBR A 2 3.661 4.617 6.381 1.00 0.00 C > HETATM 16 V1 DBR A 2 3.900 3.501 4.005 1.00 0.00 X > HETATM 17 H DBR A 2 7.267 3.671 4.741 1.00 0.00 H > HETATM 18 HA DBR A 2 5.302 5.937 4.963 1.00 0.00 H > HETATM 19 1HB DBR A 2 5.035 3.021 6.029 1.00 0.00 H > HETATM 20 1HG DBR A 2 2.743 3.966 6.397 1.00 0.00 H > HETATM 21 2HG DBR A 2 3.355 5.581 5.970 1.00 0.00 H > HETATM 22 3HG DBR A 2 4.041 4.758 7.408 1.00 0.00 H > ATOM 23 N GLY A 3 7.809 5.270 6.806 1.00 0.00 N > ATOM 24 CA GLY A 3 8.479 5.436 8.090 1.00 0.00 C > ATOM 25 C GLY A 3 8.687 6.910 8.416 1.00 0.00 C > ATOM 26 O GLY A 3 9.115 7.258 9.517 1.00 0.00 O > ATOM 27 H GLY A 3 8.362 5.065 5.986 1.00 0.00 H > ATOM 28 1HA GLY A 3 7.885 4.967 8.874 1.00 0.00 H > ATOM 29 2HA GLY A 3 9.442 4.926 8.067 1.00 0.00 H > ATOM 30 N GLY A 4 8.382 7.772 7.453 1.00 0.00 N > ATOM 31 CA GLY A 4 8.451 9.213 7.664 1.00 0.00 C > ATOM 32 C GLY A 4 7.063 9.807 7.871 1.00 0.00 C > ATOM 33 O GLY A 4 6.906 11.024 7.962 1.00 0.00 O > ATOM 34 H GLY A 4 8.096 7.421 6.550 1.00 0.00 H > ATOM 35 1HA GLY A 4 9.074 9.424 8.533 1.00 0.00 H > ATOM 36 2HA GLY A 4 8.928 9.685 6.805 1.00 0.00 H > ATOM 37 N GLY A 5 6.060 8.939 7.945 1.00 0.00 N > ATOM 38 CA GLY A 5 4.677 9.378 8.095 1.00 0.00 C > ATOM 39 C GLY A 5 3.786 8.238 8.572 1.00 0.00 C > ATOM 40 O GLY A 5 4.156 7.482 9.470 1.00 0.00 O > ATOM 41 H GLY A 5 6.259 7.950 7.896 1.00 0.00 H > ATOM 42 1HA GLY A 5 4.633 10.202 8.807 1.00 0.00 H > ATOM 43 2HA GLY A 5 4.311 9.757 7.142 1.00 0.00 H > ATOM 44 N GLY A 6 2.610 8.120 7.965 1.00 0.00 N > ATOM 45 CA GLY A 6 1.674 7.057 8.309 1.00 0.00 C > ATOM 46 C GLY A 6 0.587 6.915 7.251 1.00 0.00 C > ATOM 47 O GLY A 6 0.711 7.445 6.146 1.00 0.00 O > ATOM 48 H GLY A 6 2.358 8.784 7.247 1.00 0.00 H > ATOM 49 1HA GLY A 6 2.214 6.115 8.409 1.00 0.00 H > ATOM 50 2HA GLY A 6 1.219 7.271 9.276 1.00 0.00 H > ATOM 51 N GLY A 7 -0.477 6.199 7.595 1.00 0.00 N > ATOM 52 CA GLY A 7 -1.561 5.937 6.655 1.00 0.00 C > ATOM 53 C GLY A 7 -1.549 4.486 6.191 1.00 0.00 C > ATOM 54 O GLY A 7 -2.532 3.993 5.639 1.00 0.00 O > ATOM 55 H GLY A 7 -0.537 5.826 8.532 1.00 0.00 H > ATOM 56 1HA GLY A 7 -2.516 6.163 7.129 1.00 0.00 H > ATOM 57 2HA GLY A 7 -1.464 6.599 5.795 1.00 0.00 H > ATOM 58 N GLY A 8 -0.430 3.806 6.420 1.00 0.00 N > ATOM 59 CA GLY A 8 -0.316 2.389 6.096 1.00 0.00 C > ATOM 60 C GLY A 8 0.515 2.177 4.837 1.00 0.00 C > ATOM 61 O GLY A 8 0.176 2.680 3.766 1.00 0.00 O > ATOM 62 H GLY A 8 0.361 4.283 6.828 1.00 0.00 H > ATOM 63 1HA GLY A 8 0.143 1.861 6.932 1.00 0.00 H > ATOM 64 2HA GLY A 8 -1.310 1.966 5.957 1.00 0.00 H > ATOM 65 N CYS A 9 1.604 1.428 4.972 1.00 0.00 N > ATOM 66 CA CYS A 9 2.457 1.105 3.835 1.00 0.00 C > ATOM 67 C CYS A 9 2.569 -0.401 3.640 1.00 0.00 C > ATOM 68 O CYS A 9 3.561 -0.896 3.106 1.00 0.00 O > ATOM 69 CB CYS A 9 3.855 1.694 4.026 1.00 0.00 C > ATOM 70 SG CYS A 9 3.903 3.502 4.011 1.00 0.00 S > ATOM 71 V1 CYS A 9 4.717 3.957 5.543 1.00 0.00 X > ATOM 72 H CYS A 9 1.848 1.074 5.886 1.00 0.00 H > ATOM 73 HA CYS A 9 2.017 1.540 2.937 1.00 0.00 H > ATOM 74 1HB CYS A 9 4.266 1.354 4.977 1.00 0.00 H > ATOM 75 2HB CYS A 9 4.513 1.333 3.237 1.00 0.00 H > ATOM 76 N GLY A 10 1.545 -1.127 4.077 1.00 0.00 N > ATOM 77 CA GLY A 10 1.532 -2.580 3.964 1.00 0.00 C > ATOM 78 C GLY A 10 0.431 -3.190 4.823 1.00 0.00 C > ATOM 79 O GLY A 10 -0.311 -2.475 5.497 1.00 0.00 O > ATOM 80 OXT GLY A 10 0.279 -4.380 4.847 1.00 0.00 O > ATOM 81 H GLY A 10 0.755 -0.659 4.498 1.00 0.00 H > ATOM 82 1HA GLY A 10 1.384 -2.863 2.922 1.00 0.00 H > ATOM 83 2HA GLY A 10 2.500 -2.977 4.271 1.00 0.00 H 194,204c194,204 < pose -12.5363 2.75037 12.746 0.00999 0.0562 -0.33999 -3.20231 0 -1.09049 -1.53913 0 0 0 0.98244 0 0.06267 -5.05032 0 0.30934 1.95034 -7.47482 0 9.64007 0 16.9903 0 14.2644 < GLY:NtermProteinFull_1 -1.72435 0.02511 1.89587 3e-05 0 -0.16298 -1.8438 0 0 0 0 0 0 0 0 0 0 0 0.00195 0 0 0 0.79816 0 0 0 -1.01 < DBR:C-conjugated_2 -2.00224 0.73377 1.55203 0.00715 0.03974 0.01106 0.04769 0 0 0 0 0 0 0.49122 0 0.03134 -2.52516 0 0.00952 0 -0.37945 0 0 0 0.06152 0 -1.9218 < GLY_3 -0.90398 0.04543 1.05347 0.00011 0 -0.09756 0.12953 0 0 0 0 0 0 0 0 0 0 0 0.04799 0 -0.94262 0 0.79816 0 2.50546 0 2.63597 < GLY_4 -1.25128 0.11301 2.07919 5e-05 0 0.17829 -1.09875 0 0 0 0 0 0 0 0 0 0 0 0.02494 0 -1.36205 0 0.79816 0 3.81271 0 3.29427 < GLY_5 -0.5152 0.03847 0.84214 5e-05 0 -0.12998 0.29607 0 0 0 0 0 0 0 0 0 0 0 0.02599 0 -1.05109 0 0.79816 0 2.17913 0 2.48375 < GLY_6 -1.10857 0.18583 1.41411 0.00012 0 -0.08851 0.53874 0 0 0 0 0 0 0 0 0 0 0 0.002 0 -1.14669 0 0.79816 0 2.38389 0 2.97908 < GLY_7 -0.45635 0.03458 0.61142 5e-05 0 -0.06181 0.1699 0 0 0 0 0 0 0 0 0 0 0 0.00284 0 -1.10397 0 0.79816 0 2.45185 0 2.44666 < GLY_8 -1.46551 0.11686 1.54211 6e-05 0 -0.0648 -1.21328 0 0 0 0 0 0 0 0 0 0 0 0.19986 0 -1.08391 0 0.79816 0 2.14418 0 0.97372 < CYS:SidechainConjugation_9 -2.3161 1.09509 1.10746 0.00223 0.01646 0.03975 0.09626 0 0 0 0 0 0 0.49122 0 0.03134 -2.52516 0 -0.00576 1.95034 -0.40503 0 3.25479 0 1.35873 0 4.19162 < GLY:CtermProteinFull_10 -0.79274 0.36222 0.64823 0.00014 0 0.03655 -0.32468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.09286 0 0.82074 --- > pose -11.9967 1.54277 8.24573 0.05017 0.06172 -1.32112 1.52332 0 -0.62769 0 0 0 0 0.98253 0 0.53087 2.23095 0 0.55485 0.28851 -7.27104 0 9.64007 0 17.2922 0 21.7271 > GLY:NtermProteinFull_1 -0.74256 0.05305 0.35743 0.00011 0 -0.13061 0.37968 0 0 0 0 0 0 0 0 0 0 0 0.01454 0 0 0 0.79816 0 0 0 0.72981 > DBR:C-conjugated_2 -3.24428 0.53846 1.62929 0.04504 0.04477 -0.28431 0.07264 0 0 0 0 0 0 0.49127 0 0.47717 1.11547 0 0.30185 0 -0.01204 0 0 0 0.01834 0 1.19366 > GLY_3 -0.93393 0.08183 0.90865 5e-05 0 -0.10438 -0.03891 0 0 0 0 0 0 0 0 0 0 0 0.09421 0 -1.01575 0 0.79816 0 0.92463 0 0.71457 > GLY_4 -0.72432 0.14695 0.80708 5e-05 0 -0.14117 0.16389 0 0 0 0 0 0 0 0 0 0 0 0.02537 0 -1.11163 0 0.79816 0 1.88438 0 1.84878 > GLY_5 -1.43336 0.06259 1.37644 4e-05 0 -0.25008 0.03634 0 0 0 0 0 0 0 0 0 0 0 0.00743 0 -1.37293 0 0.79816 0 3.12728 0 2.35191 > GLY_6 -1.10837 0.10604 0.57515 0.00012 0 -0.08535 0.54151 0 0 0 0 0 0 0 0 0 0 0 0.04294 0 -1.32452 0 0.79816 0 3.63789 0 3.18357 > GLY_7 -0.44162 0.0549 0.41575 7e-05 0 -0.04146 0.28075 0 0 0 0 0 0 0 0 0 0 0 0.07337 0 -1.11223 0 0.79816 0 2.65303 0 2.68072 > GLY_8 -1.35206 0.09676 0.88301 2e-05 0 -0.1297 0.56627 0 0 0 0 0 0 0 0 0 0 0 0.03227 0 -1.31357 0 0.79816 0 2.90319 0 2.48435 > CYS:SidechainConjugation_9 -1.60961 0.38939 0.78258 0.00451 0.01696 -0.14112 -0.06194 0 0 0 0 0 0 0.49127 0 0.0537 1.11547 0 -0.03712 0.28851 -0.00838 0 3.25479 0 1.94114 0 6.48017 > GLY:CtermProteinFull_10 -0.40657 0.01281 0.51032 0.00015 0 -0.01294 -0.41693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.20228 0 0.68728 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0008.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0008.pdb 11,93c11,93 < ATOM 1 N GLY A 1 0.379 -0.663 6.351 1.00 0.00 N < ATOM 2 CA GLY A 1 1.198 0.015 7.349 1.00 0.00 C < ATOM 3 C GLY A 1 2.239 0.911 6.690 1.00 0.00 C < ATOM 4 O GLY A 1 3.400 0.528 6.545 1.00 0.00 O < ATOM 5 1H GLY A 1 -0.294 -1.243 6.810 1.00 0.00 H < ATOM 6 2H GLY A 1 -0.094 0.016 5.790 1.00 0.00 H < ATOM 7 3H GLY A 1 0.963 -1.228 5.768 1.00 0.00 H < ATOM 8 1HA GLY A 1 0.559 0.612 8.000 1.00 0.00 H < ATOM 9 2HA GLY A 1 1.694 -0.725 7.976 1.00 0.00 H < HETATM 10 N DBR A 2 1.817 2.107 6.292 1.00 0.00 N < HETATM 11 CA DBR A 2 2.736 3.035 5.615 1.00 0.00 C < HETATM 12 C DBR A 2 2.802 4.309 6.398 1.00 0.00 C < HETATM 13 O DBR A 2 2.975 5.416 5.847 1.00 0.00 O < HETATM 14 CB DBR A 2 2.227 3.284 4.210 1.00 0.00 C < HETATM 15 CG DBR A 2 3.652 3.482 3.789 1.00 0.00 C < HETATM 16 V1 DBR A 2 1.447 2.386 2.849 1.00 0.00 X < HETATM 17 H DBR A 2 0.845 2.471 6.419 1.00 0.00 H < HETATM 18 HA DBR A 2 3.728 2.595 5.575 1.00 0.00 H < HETATM 19 1HB DBR A 2 1.723 4.260 4.273 1.00 0.00 H < HETATM 20 1HG DBR A 2 3.677 3.900 2.744 1.00 0.00 H < HETATM 21 2HG DBR A 2 4.208 2.542 3.764 1.00 0.00 H < HETATM 22 3HG DBR A 2 4.143 4.182 4.487 1.00 0.00 H < ATOM 23 N GLY A 3 2.660 4.260 7.801 1.00 0.00 N < ATOM 24 CA GLY A 3 2.632 5.472 8.611 1.00 0.00 C < ATOM 25 C GLY A 3 2.682 5.143 10.097 1.00 0.00 C < ATOM 26 O GLY A 3 3.444 5.747 10.852 1.00 0.00 O < ATOM 27 H GLY A 3 2.576 3.362 8.256 1.00 0.00 H < ATOM 28 1HA GLY A 3 3.478 6.106 8.347 1.00 0.00 H < ATOM 29 2HA GLY A 3 1.727 6.037 8.390 1.00 0.00 H < ATOM 30 N GLY A 4 1.865 4.181 10.513 1.00 0.00 N < ATOM 31 CA GLY A 4 1.801 3.782 11.914 1.00 0.00 C < ATOM 32 C GLY A 4 0.591 4.396 12.607 1.00 0.00 C < ATOM 33 O GLY A 4 0.294 4.075 13.757 1.00 0.00 O < ATOM 34 H GLY A 4 1.273 3.714 9.841 1.00 0.00 H < ATOM 35 1HA GLY A 4 1.750 2.695 11.981 1.00 0.00 H < ATOM 36 2HA GLY A 4 2.713 4.093 12.423 1.00 0.00 H < ATOM 37 N GLY A 5 -0.104 5.281 11.899 1.00 0.00 N < ATOM 38 CA GLY A 5 -1.347 5.855 12.400 1.00 0.00 C < ATOM 39 C GLY A 5 -2.440 5.811 11.339 1.00 0.00 C < ATOM 40 O GLY A 5 -2.201 6.130 10.174 1.00 0.00 O < ATOM 41 H GLY A 5 0.238 5.563 10.992 1.00 0.00 H < ATOM 42 1HA GLY A 5 -1.671 5.306 13.284 1.00 0.00 H < ATOM 43 2HA GLY A 5 -1.174 6.886 12.707 1.00 0.00 H < ATOM 44 N GLY A 6 -3.640 5.416 11.749 1.00 0.00 N < ATOM 45 CA GLY A 6 -4.752 5.253 10.821 1.00 0.00 C < ATOM 46 C GLY A 6 -4.554 4.033 9.932 1.00 0.00 C < ATOM 47 O GLY A 6 -5.387 3.733 9.077 1.00 0.00 O < ATOM 48 H GLY A 6 -3.785 5.222 12.730 1.00 0.00 H < ATOM 49 1HA GLY A 6 -5.682 5.153 11.380 1.00 0.00 H < ATOM 50 2HA GLY A 6 -4.843 6.147 10.203 1.00 0.00 H < ATOM 51 N GLY A 7 -3.445 3.330 10.138 1.00 0.00 N < ATOM 52 CA GLY A 7 -3.068 2.221 9.271 1.00 0.00 C < ATOM 53 C GLY A 7 -2.052 2.661 8.224 1.00 0.00 C < ATOM 54 O GLY A 7 -1.422 1.830 7.570 1.00 0.00 O < ATOM 55 H GLY A 7 -2.848 3.571 10.917 1.00 0.00 H < ATOM 56 1HA GLY A 7 -2.650 1.414 9.872 1.00 0.00 H < ATOM 57 2HA GLY A 7 -3.956 1.826 8.778 1.00 0.00 H < ATOM 58 N GLY A 8 -1.899 3.971 8.070 1.00 0.00 N < ATOM 59 CA GLY A 8 -1.070 4.526 7.007 1.00 0.00 C < ATOM 60 C GLY A 8 -1.617 4.157 5.634 1.00 0.00 C < ATOM 61 O GLY A 8 -2.762 4.469 5.306 1.00 0.00 O < ATOM 62 H GLY A 8 -2.368 4.600 8.707 1.00 0.00 H < ATOM 63 1HA GLY A 8 -1.028 5.610 7.106 1.00 0.00 H < ATOM 64 2HA GLY A 8 -0.051 4.155 7.108 1.00 0.00 H < ATOM 65 N CYS A 9 -0.792 3.490 4.833 1.00 0.00 N < ATOM 66 CA CYS A 9 -1.194 3.069 3.497 1.00 0.00 C < ATOM 67 C CYS A 9 -1.580 1.595 3.477 1.00 0.00 C < ATOM 68 O CYS A 9 -1.233 0.840 4.386 1.00 0.00 O < ATOM 69 CB CYS A 9 -0.065 3.308 2.494 1.00 0.00 C < ATOM 70 SG CYS A 9 1.450 2.389 2.855 1.00 0.00 S < ATOM 71 V1 CYS A 9 2.224 3.280 4.204 1.00 0.00 X < ATOM 72 H CYS A 9 0.139 3.270 5.159 1.00 0.00 H < ATOM 73 HA CYS A 9 -2.059 3.659 3.194 1.00 0.00 H < ATOM 74 1HB CYS A 9 -0.400 3.028 1.495 1.00 0.00 H < ATOM 75 2HB CYS A 9 0.182 4.369 2.471 1.00 0.00 H < ATOM 76 N GLY A 10 -2.300 1.191 2.436 1.00 0.00 N < ATOM 77 CA GLY A 10 -2.662 -0.209 2.252 1.00 0.00 C < ATOM 78 C GLY A 10 -2.811 -0.549 0.774 1.00 0.00 C < ATOM 79 O GLY A 10 -2.632 0.307 -0.091 1.00 0.00 O < ATOM 80 OXT GLY A 10 -3.108 -1.664 0.443 1.00 0.00 O < ATOM 81 H GLY A 10 -2.604 1.872 1.755 1.00 0.00 H < ATOM 82 1HA GLY A 10 -1.898 -0.844 2.700 1.00 0.00 H < ATOM 83 2HA GLY A 10 -3.597 -0.415 2.772 1.00 0.00 H --- > ATOM 1 N GLY A 1 6.349 -2.511 -2.928 1.00 0.00 N > ATOM 2 CA GLY A 1 6.668 -1.376 -3.786 1.00 0.00 C > ATOM 3 C GLY A 1 6.795 -0.092 -2.976 1.00 0.00 C > ATOM 4 O GLY A 1 6.696 -0.109 -1.749 1.00 0.00 O > ATOM 5 1H GLY A 1 6.272 -3.339 -3.484 1.00 0.00 H > ATOM 6 2H GLY A 1 7.074 -2.632 -2.250 1.00 0.00 H > ATOM 7 3H GLY A 1 5.481 -2.343 -2.460 1.00 0.00 H > ATOM 8 1HA GLY A 1 7.601 -1.571 -4.314 1.00 0.00 H > ATOM 9 2HA GLY A 1 5.890 -1.260 -4.540 1.00 0.00 H > HETATM 10 N DBR A 2 7.014 1.019 -3.669 1.00 0.00 N > HETATM 11 CA DBR A 2 7.141 2.315 -2.982 1.00 0.00 C > HETATM 12 C DBR A 2 5.921 3.134 -3.265 1.00 0.00 C > HETATM 13 O DBR A 2 5.459 3.257 -4.418 1.00 0.00 O > HETATM 14 CB DBR A 2 8.392 3.008 -3.481 1.00 0.00 C > HETATM 15 CG DBR A 2 8.666 4.368 -2.913 1.00 0.00 C > HETATM 16 V1 DBR A 2 10.016 2.249 -3.707 1.00 0.00 X > HETATM 17 H DBR A 2 7.111 1.067 -4.710 1.00 0.00 H > HETATM 18 HA DBR A 2 7.213 2.149 -1.911 1.00 0.00 H > HETATM 19 1HB DBR A 2 7.950 3.111 -4.483 1.00 0.00 H > HETATM 20 1HG DBR A 2 9.451 4.880 -3.535 1.00 0.00 H > HETATM 21 2HG DBR A 2 9.056 4.317 -1.894 1.00 0.00 H > HETATM 22 3HG DBR A 2 7.733 4.959 -2.920 1.00 0.00 H > ATOM 23 N GLY A 3 5.268 3.786 -2.196 1.00 0.00 N > ATOM 24 CA GLY A 3 4.105 4.637 -2.414 1.00 0.00 C > ATOM 25 C GLY A 3 2.854 4.031 -1.791 1.00 0.00 C > ATOM 26 O GLY A 3 1.767 4.104 -2.363 1.00 0.00 O > ATOM 27 H GLY A 3 5.616 3.659 -1.257 1.00 0.00 H > ATOM 28 1HA GLY A 3 4.289 5.622 -1.984 1.00 0.00 H > ATOM 29 2HA GLY A 3 3.952 4.778 -3.484 1.00 0.00 H > ATOM 30 N GLY A 4 3.015 3.433 -0.616 1.00 0.00 N > ATOM 31 CA GLY A 4 1.893 2.838 0.101 1.00 0.00 C > ATOM 32 C GLY A 4 2.210 2.675 1.582 1.00 0.00 C > ATOM 33 O GLY A 4 3.156 3.274 2.094 1.00 0.00 O > ATOM 34 H GLY A 4 3.938 3.389 -0.208 1.00 0.00 H > ATOM 35 1HA GLY A 4 1.011 3.465 -0.020 1.00 0.00 H > ATOM 36 2HA GLY A 4 1.659 1.866 -0.333 1.00 0.00 H > ATOM 37 N GLY A 5 1.413 1.862 2.267 1.00 0.00 N > ATOM 38 CA GLY A 5 1.568 1.668 3.703 1.00 0.00 C > ATOM 39 C GLY A 5 2.793 0.817 4.014 1.00 0.00 C > ATOM 40 O GLY A 5 3.302 0.832 5.135 1.00 0.00 O > ATOM 41 H GLY A 5 0.680 1.366 1.779 1.00 0.00 H > ATOM 42 1HA GLY A 5 1.659 2.636 4.194 1.00 0.00 H > ATOM 43 2HA GLY A 5 0.675 1.187 4.104 1.00 0.00 H > ATOM 44 N GLY A 6 3.261 0.075 3.016 1.00 0.00 N > ATOM 45 CA GLY A 6 4.545 -0.609 3.107 1.00 0.00 C > ATOM 46 C GLY A 6 5.594 0.070 2.236 1.00 0.00 C > ATOM 47 O GLY A 6 6.548 -0.565 1.787 1.00 0.00 O > ATOM 48 H GLY A 6 2.713 -0.017 2.173 1.00 0.00 H > ATOM 49 1HA GLY A 6 4.879 -0.619 4.145 1.00 0.00 H > ATOM 50 2HA GLY A 6 4.427 -1.647 2.798 1.00 0.00 H > ATOM 51 N GLY A 7 5.412 1.365 2.001 1.00 0.00 N > ATOM 52 CA GLY A 7 6.276 2.107 1.091 1.00 0.00 C > ATOM 53 C GLY A 7 7.574 2.518 1.775 1.00 0.00 C > ATOM 54 O GLY A 7 7.990 1.904 2.756 1.00 0.00 O > ATOM 55 H GLY A 7 4.656 1.848 2.465 1.00 0.00 H > ATOM 56 1HA GLY A 7 6.499 1.493 0.219 1.00 0.00 H > ATOM 57 2HA GLY A 7 5.752 2.994 0.734 1.00 0.00 H > ATOM 58 N GLY A 8 8.209 3.560 1.250 1.00 0.00 N > ATOM 59 CA GLY A 8 9.570 3.904 1.642 1.00 0.00 C > ATOM 60 C GLY A 8 10.592 3.100 0.848 1.00 0.00 C > ATOM 61 O GLY A 8 11.720 2.896 1.297 1.00 0.00 O > ATOM 62 H GLY A 8 7.736 4.129 0.562 1.00 0.00 H > ATOM 63 1HA GLY A 8 9.737 4.969 1.482 1.00 0.00 H > ATOM 64 2HA GLY A 8 9.701 3.715 2.707 1.00 0.00 H > ATOM 65 N CYS A 9 10.190 2.645 -0.334 1.00 0.00 N > ATOM 66 CA CYS A 9 11.023 1.757 -1.136 1.00 0.00 C > ATOM 67 C CYS A 9 12.227 2.497 -1.706 1.00 0.00 C > ATOM 68 O CYS A 9 13.215 1.880 -2.105 1.00 0.00 O > ATOM 69 CB CYS A 9 10.214 1.151 -2.283 1.00 0.00 C > ATOM 70 SG CYS A 9 10.010 2.251 -3.705 1.00 0.00 S > ATOM 71 V1 CYS A 9 8.398 3.005 -3.481 1.00 0.00 X > ATOM 72 H CYS A 9 9.285 2.921 -0.685 1.00 0.00 H > ATOM 73 HA CYS A 9 11.381 0.949 -0.499 1.00 0.00 H > ATOM 74 1HB CYS A 9 10.700 0.239 -2.629 1.00 0.00 H > ATOM 75 2HB CYS A 9 9.222 0.878 -1.924 1.00 0.00 H > ATOM 76 N GLY A 10 12.137 3.822 -1.742 1.00 0.00 N > ATOM 77 CA GLY A 10 13.197 4.646 -2.313 1.00 0.00 C > ATOM 78 C GLY A 10 12.792 6.114 -2.352 1.00 0.00 C > ATOM 79 O GLY A 10 11.692 6.476 -1.935 1.00 0.00 O > ATOM 80 OXT GLY A 10 13.549 6.934 -2.793 1.00 0.00 O > ATOM 81 H GLY A 10 11.315 4.270 -1.365 1.00 0.00 H > ATOM 82 1HA GLY A 10 14.105 4.531 -1.722 1.00 0.00 H > ATOM 83 2HA GLY A 10 13.423 4.300 -3.321 1.00 0.00 H 194,204c194,204 < pose -16.2142 2.90061 16.7004 0.09326 0.08962 -0.97807 -3.0896 0 -0.83429 -1.72584 0 0 0 0.9976 0 9.27974 -3.36223 0 0.80486 1.0728 -5.92247 0 9.64007 0 19.8304 0 29.2827 < GLY:NtermProteinFull_1 -1.80635 0.1876 2.15034 0.00012 0 0.00581 -2.28921 0 0 0 0 0 0 0 0 0 0 0 0.01216 0 0 0 0.79816 0 0 0 -0.94136 < DBR:C-conjugated_2 -2.47263 0.55078 1.98865 0.08966 0.04477 -0.07555 0.63015 0 0 0 0 0 0 0.4988 0 4.63987 -1.68112 0 0.08189 0 0.21843 0 0 0 0.29427 0 4.80797 < GLY_3 -1.26451 0.09987 1.01357 0.00015 0 -0.10547 0.13338 0 0 0 0 0 0 0 0 0 0 0 0.00413 0 -0.87618 0 0.79816 0 3.01298 0 2.81608 < GLY_4 -0.72972 0.05638 0.85169 5e-05 0 -0.09327 0.48542 0 0 0 0 0 0 0 0 0 0 0 0.16273 0 -1.11092 0 0.79816 0 3.66816 0 4.08869 < GLY_5 -1.51262 0.53247 1.75582 3e-05 0 -0.24088 -0.06337 0 0 0 0 0 0 0 0 0 0 0 0.07622 0 -1.10789 0 0.79816 0 3.19735 0 3.43529 < GLY_6 -0.65892 0.10941 0.77758 5e-05 0 -0.11417 0.46832 0 0 0 0 0 0 0 0 0 0 0 0.2173 0 -0.88316 0 0.79816 0 3.56101 0 4.27559 < GLY_7 -1.97141 0.64773 2.45969 6e-05 0 -0.1653 -1.25618 0 0 0 0 0 0 0 0 0 0 0 0.25708 0 -1.10764 0 0.79816 0 2.3895 0 2.0517 < GLY_8 -2.6104 0.18569 2.07068 2e-05 0 -0.29455 0.16046 0 0 0 0 0 0 0 0 0 0 0 0.0011 0 -0.91545 0 0.79816 0 2.35379 0 1.7495 < CYS:SidechainConjugation_9 -2.78365 0.51355 3.14951 0.00296 0.04485 0.13908 -1.15638 0 0 0 0 0 0 0.4988 0 4.63987 -1.68112 0 -0.00774 1.0728 -0.13965 0 3.25479 0 1.31538 0 8.86308 < GLY:CtermProteinFull_10 -0.40396 0.01712 0.48286 0.00014 0 -0.03378 -0.20219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.03796 0 0.69632 --- > pose -15.5474 2.3672 11.7508 0.01611 0.06553 -1.2054 3.46437 0 -0.4439 0 0 0 0 1.00492 0 3.34313 12.1469 0 1.74003 1.45745 -7.14327 0 9.64007 0 15.3101 0 37.9666 > GLY:NtermProteinFull_1 -1.14787 0.12664 0.90613 0.00013 0 -0.19622 -0.18561 0 0 0 0 0 0 0 0 0 0 0 0.00142 0 0 0 0.79816 0 0 0 0.30277 > DBR:C-conjugated_2 -2.77802 0.59973 0.92661 0.01035 0.02628 -0.09538 0.14472 0 0 0 0 0 0 0.50246 0 1.82786 6.07346 0 0.02917 0 -0.71104 0 0 0 -0.19788 0 6.35832 > GLY_3 -0.88079 0.06853 0.69547 0.00012 0 -0.06525 0.2527 0 0 0 0 0 0 0 0 0 0 0 0.01025 0 -1.1031 0 0.79816 0 1.6221 0 1.39819 > GLY_4 -1.52331 0.1518 1.58974 0.00011 0 -0.20461 0.32626 0 0 0 0 0 0 0 0 0 0 0 0.04615 0 -1.29658 0 0.79816 0 3.34228 0 3.23001 > GLY_5 -0.59761 0.07162 0.70506 7e-05 0 -0.05707 0.46628 0 0 0 0 0 0 0 0 0 0 0 0.5938 0 -0.82225 0 0.79816 0 2.54423 0 3.70229 > GLY_6 -1.02467 0.17161 1.22742 9e-05 0 -0.15902 0.44823 0 0 0 0 0 0 0 0 0 0 0 0.16215 0 -1.09785 0 0.79816 0 2.45725 0 2.98338 > GLY_7 -2.49911 0.17867 1.96315 8e-05 0 -0.12814 0.75718 0 0 0 0 0 0 0 0 0 0 0 0.746 0 -1.31954 0 0.79816 0 2.78299 0 3.27944 > GLY_8 -1.28287 0.18906 1.22664 8e-05 0 -0.10525 0.98849 0 0 0 0 0 0 0 0 0 0 0 0.19258 0 -1.00736 0 0.79816 0 2.26862 0 3.26815 > CYS:SidechainConjugation_9 -2.59909 0.60985 1.42325 0.00492 0.03926 -0.16413 0.23242 0 0 0 0 0 0 0.50246 0 1.51527 6.07346 0 -0.04149 1.45745 0.21444 0 3.25479 0 0.70571 0 13.2286 > GLY:CtermProteinFull_10 -1.21409 0.1997 1.08731 0.00015 0 -0.03033 0.03371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.21523 0 0.65938 Only in /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine: S_0009.pdb diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0010.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0010.pdb 11,93c11,93 < ATOM 1 N GLY A 1 2.936 1.841 -2.608 1.00 0.00 N < ATOM 2 CA GLY A 1 3.928 1.523 -1.588 1.00 0.00 C < ATOM 3 C GLY A 1 4.078 2.665 -0.591 1.00 0.00 C < ATOM 4 O GLY A 1 3.338 3.648 -0.642 1.00 0.00 O < ATOM 5 1H GLY A 1 2.858 1.076 -3.248 1.00 0.00 H < ATOM 6 2H GLY A 1 2.050 2.003 -2.173 1.00 0.00 H < ATOM 7 3H GLY A 1 3.218 2.662 -3.104 1.00 0.00 H < ATOM 8 1HA GLY A 1 3.633 0.614 -1.064 1.00 0.00 H < ATOM 9 2HA GLY A 1 4.888 1.323 -2.064 1.00 0.00 H < HETATM 10 N DBR A 2 5.039 2.529 0.316 1.00 0.00 N < HETATM 11 CA DBR A 2 5.303 3.601 1.290 1.00 0.00 C < HETATM 12 C DBR A 2 6.674 3.410 1.860 1.00 0.00 C < HETATM 13 O DBR A 2 6.938 3.676 3.051 1.00 0.00 O < HETATM 14 CB DBR A 2 4.247 3.542 2.375 1.00 0.00 C < HETATM 15 CG DBR A 2 5.052 2.766 3.373 1.00 0.00 C < HETATM 16 V1 DBR A 2 5.441 4.130 1.152 1.00 0.00 X < HETATM 17 H DBR A 2 5.658 1.692 0.411 1.00 0.00 H < HETATM 18 HA DBR A 2 5.262 4.563 0.787 1.00 0.00 H < HETATM 19 1HB DBR A 2 3.826 4.436 2.858 1.00 0.00 H < HETATM 20 1HG DBR A 2 5.939 3.380 3.694 1.00 0.00 H < HETATM 21 2HG DBR A 2 5.447 1.840 2.952 1.00 0.00 H < HETATM 22 3HG DBR A 2 4.419 2.533 4.247 1.00 0.00 H < ATOM 23 N GLY A 3 7.700 2.912 1.029 1.00 0.00 N < ATOM 24 CA GLY A 3 9.097 2.926 1.444 1.00 0.00 C < ATOM 25 C GLY A 3 9.909 3.910 0.612 1.00 0.00 C < ATOM 26 O GLY A 3 9.655 4.088 -0.579 1.00 0.00 O < ATOM 27 H GLY A 3 7.460 2.535 0.123 1.00 0.00 H < ATOM 28 1HA GLY A 3 9.161 3.196 2.498 1.00 0.00 H < ATOM 29 2HA GLY A 3 9.517 1.926 1.344 1.00 0.00 H < ATOM 30 N GLY A 4 10.887 4.548 1.247 1.00 0.00 N < ATOM 31 CA GLY A 4 11.674 5.587 0.594 1.00 0.00 C < ATOM 32 C GLY A 4 11.867 6.789 1.509 1.00 0.00 C < ATOM 33 O GLY A 4 12.020 6.639 2.722 1.00 0.00 O < ATOM 34 H GLY A 4 11.091 4.306 2.206 1.00 0.00 H < ATOM 35 1HA GLY A 4 12.645 5.183 0.308 1.00 0.00 H < ATOM 36 2HA GLY A 4 11.174 5.900 -0.323 1.00 0.00 H < ATOM 37 N GLY A 5 11.858 7.981 0.923 1.00 0.00 N < ATOM 38 CA GLY A 5 11.982 9.214 1.691 1.00 0.00 C < ATOM 39 C GLY A 5 10.768 10.112 1.490 1.00 0.00 C < ATOM 40 O GLY A 5 10.876 11.337 1.540 1.00 0.00 O < ATOM 41 H GLY A 5 11.764 8.034 -0.081 1.00 0.00 H < ATOM 42 1HA GLY A 5 12.091 8.974 2.748 1.00 0.00 H < ATOM 43 2HA GLY A 5 12.885 9.743 1.387 1.00 0.00 H < ATOM 44 N GLY A 6 9.613 9.495 1.263 1.00 0.00 N < ATOM 45 CA GLY A 6 8.433 10.222 0.812 1.00 0.00 C < ATOM 46 C GLY A 6 7.652 10.791 1.990 1.00 0.00 C < ATOM 47 O GLY A 6 6.658 11.493 1.807 1.00 0.00 O < ATOM 48 H GLY A 6 9.552 8.498 1.407 1.00 0.00 H < ATOM 49 1HA GLY A 6 8.736 11.030 0.147 1.00 0.00 H < ATOM 50 2HA GLY A 6 7.793 9.554 0.235 1.00 0.00 H < ATOM 51 N GLY A 7 8.108 10.484 3.199 1.00 0.00 N < ATOM 52 CA GLY A 7 7.504 11.031 4.408 1.00 0.00 C < ATOM 53 C GLY A 7 6.222 10.290 4.767 1.00 0.00 C < ATOM 54 O GLY A 7 6.098 9.740 5.862 1.00 0.00 O < ATOM 55 H GLY A 7 8.894 9.855 3.283 1.00 0.00 H < ATOM 56 1HA GLY A 7 8.212 10.961 5.233 1.00 0.00 H < ATOM 57 2HA GLY A 7 7.287 12.088 4.259 1.00 0.00 H < ATOM 58 N GLY A 8 5.272 10.278 3.839 1.00 0.00 N < ATOM 59 CA GLY A 8 4.062 9.479 3.992 1.00 0.00 C < ATOM 60 C GLY A 8 4.296 8.036 3.562 1.00 0.00 C < ATOM 61 O GLY A 8 3.431 7.178 3.736 1.00 0.00 O < ATOM 62 H GLY A 8 5.391 10.836 3.006 1.00 0.00 H < ATOM 63 1HA GLY A 8 3.738 9.504 5.032 1.00 0.00 H < ATOM 64 2HA GLY A 8 3.260 9.915 3.395 1.00 0.00 H < ATOM 65 N CYS A 9 5.471 7.775 2.998 1.00 0.00 N < ATOM 66 CA CYS A 9 5.911 6.409 2.743 1.00 0.00 C < ATOM 67 C CYS A 9 7.428 6.296 2.822 1.00 0.00 C < ATOM 68 O CYS A 9 8.114 6.286 1.799 1.00 0.00 O < ATOM 69 CB CYS A 9 5.441 5.941 1.366 1.00 0.00 C < ATOM 70 SG CYS A 9 5.432 4.144 1.160 1.00 0.00 S < ATOM 71 V1 CYS A 9 4.252 3.544 2.370 1.00 0.00 X < ATOM 72 H CYS A 9 6.074 8.543 2.741 1.00 0.00 H < ATOM 73 HA CYS A 9 5.474 5.758 3.500 1.00 0.00 H < ATOM 74 1HB CYS A 9 4.430 6.306 1.183 1.00 0.00 H < ATOM 75 2HB CYS A 9 6.087 6.365 0.597 1.00 0.00 H < ATOM 76 N GLY A 10 7.948 6.211 4.042 1.00 0.00 N < ATOM 77 CA GLY A 10 9.389 6.201 4.262 1.00 0.00 C < ATOM 78 C GLY A 10 9.730 5.682 5.653 1.00 0.00 C < ATOM 79 O GLY A 10 8.842 5.335 6.432 1.00 0.00 O < ATOM 80 OXT GLY A 10 10.876 5.607 6.001 1.00 0.00 O < ATOM 81 H GLY A 10 7.328 6.151 4.837 1.00 0.00 H < ATOM 82 1HA GLY A 10 9.868 5.575 3.509 1.00 0.00 H < ATOM 83 2HA GLY A 10 9.783 7.210 4.139 1.00 0.00 H --- > ATOM 1 N GLY A 1 3.522 11.890 2.729 1.00 0.00 N > ATOM 2 CA GLY A 1 4.220 11.179 1.665 1.00 0.00 C > ATOM 3 C GLY A 1 4.592 9.767 2.097 1.00 0.00 C > ATOM 4 O GLY A 1 4.333 8.799 1.381 1.00 0.00 O > ATOM 5 1H GLY A 1 3.290 12.812 2.419 1.00 0.00 H > ATOM 6 2H GLY A 1 2.684 11.398 2.966 1.00 0.00 H > ATOM 7 3H GLY A 1 4.112 11.948 3.534 1.00 0.00 H > ATOM 8 1HA GLY A 1 3.586 11.137 0.779 1.00 0.00 H > ATOM 9 2HA GLY A 1 5.120 11.728 1.390 1.00 0.00 H > HETATM 10 N DBR A 2 5.200 9.655 3.273 1.00 0.00 N > HETATM 11 CA DBR A 2 5.557 8.330 3.806 1.00 0.00 C > HETATM 12 C DBR A 2 4.725 8.055 5.019 1.00 0.00 C > HETATM 13 O DBR A 2 4.727 8.817 6.009 1.00 0.00 O > HETATM 14 CB DBR A 2 7.034 8.324 4.143 1.00 0.00 C > HETATM 15 CG DBR A 2 7.517 8.703 5.511 1.00 0.00 C > HETATM 16 V1 DBR A 2 6.648 6.562 4.243 1.00 0.00 X > HETATM 17 H DBR A 2 5.464 10.458 3.890 1.00 0.00 H > HETATM 18 HA DBR A 2 5.347 7.572 3.057 1.00 0.00 H > HETATM 19 1HB DBR A 2 7.858 8.426 3.421 1.00 0.00 H > HETATM 20 1HG DBR A 2 8.300 7.968 5.845 1.00 0.00 H > HETATM 21 2HG DBR A 2 6.717 8.669 6.253 1.00 0.00 H > HETATM 22 3HG DBR A 2 7.944 9.720 5.476 1.00 0.00 H > ATOM 23 N GLY A 3 3.910 6.904 5.047 1.00 0.00 N > ATOM 24 CA GLY A 3 3.135 6.542 6.228 1.00 0.00 C > ATOM 25 C GLY A 3 2.753 5.067 6.206 1.00 0.00 C > ATOM 26 O GLY A 3 2.749 4.433 5.151 1.00 0.00 O > ATOM 27 H GLY A 3 3.862 6.315 4.228 1.00 0.00 H > ATOM 28 1HA GLY A 3 3.715 6.758 7.124 1.00 0.00 H > ATOM 29 2HA GLY A 3 2.234 7.154 6.273 1.00 0.00 H > ATOM 30 N GLY A 4 2.434 4.527 7.377 1.00 0.00 N > ATOM 31 CA GLY A 4 2.074 3.119 7.498 1.00 0.00 C > ATOM 32 C GLY A 4 3.170 2.330 8.203 1.00 0.00 C > ATOM 33 O GLY A 4 2.888 1.442 9.008 1.00 0.00 O > ATOM 34 H GLY A 4 2.440 5.106 8.204 1.00 0.00 H > ATOM 35 1HA GLY A 4 1.141 3.028 8.053 1.00 0.00 H > ATOM 36 2HA GLY A 4 1.900 2.701 6.507 1.00 0.00 H > ATOM 37 N GLY A 5 4.420 2.658 7.896 1.00 0.00 N > ATOM 38 CA GLY A 5 5.560 2.037 8.560 1.00 0.00 C > ATOM 39 C GLY A 5 5.869 0.671 7.961 1.00 0.00 C > ATOM 40 O GLY A 5 5.577 0.414 6.793 1.00 0.00 O > ATOM 41 H GLY A 5 4.585 3.356 7.185 1.00 0.00 H > ATOM 42 1HA GLY A 5 6.432 2.684 8.467 1.00 0.00 H > ATOM 43 2HA GLY A 5 5.349 1.933 9.624 1.00 0.00 H > ATOM 44 N GLY A 6 6.461 -0.203 8.767 1.00 0.00 N > ATOM 45 CA GLY A 6 6.797 -1.550 8.323 1.00 0.00 C > ATOM 46 C GLY A 6 7.816 -1.519 7.191 1.00 0.00 C > ATOM 47 O GLY A 6 8.950 -1.079 7.376 1.00 0.00 O > ATOM 48 H GLY A 6 6.685 0.073 9.713 1.00 0.00 H > ATOM 49 1HA GLY A 6 7.196 -2.121 9.161 1.00 0.00 H > ATOM 50 2HA GLY A 6 5.893 -2.059 7.990 1.00 0.00 H > ATOM 51 N GLY A 7 7.404 -1.990 6.019 1.00 0.00 N > ATOM 52 CA GLY A 7 8.294 -2.057 4.865 1.00 0.00 C > ATOM 53 C GLY A 7 8.128 -0.836 3.970 1.00 0.00 C > ATOM 54 O GLY A 7 8.704 -0.768 2.884 1.00 0.00 O > ATOM 55 H GLY A 7 6.451 -2.310 5.924 1.00 0.00 H > ATOM 56 1HA GLY A 7 9.327 -2.125 5.206 1.00 0.00 H > ATOM 57 2HA GLY A 7 8.084 -2.962 4.296 1.00 0.00 H > ATOM 58 N GLY A 8 7.336 0.126 4.431 1.00 0.00 N > ATOM 59 CA GLY A 8 7.111 1.357 3.682 1.00 0.00 C > ATOM 60 C GLY A 8 8.045 2.465 4.150 1.00 0.00 C > ATOM 61 O GLY A 8 9.250 2.421 3.901 1.00 0.00 O > ATOM 62 H GLY A 8 6.879 0.002 5.323 1.00 0.00 H > ATOM 63 1HA GLY A 8 7.265 1.170 2.620 1.00 0.00 H > ATOM 64 2HA GLY A 8 6.075 1.673 3.805 1.00 0.00 H > ATOM 65 N CYS A 9 7.482 3.459 4.828 1.00 0.00 N > ATOM 66 CA CYS A 9 8.269 4.565 5.361 1.00 0.00 C > ATOM 67 C CYS A 9 7.736 5.020 6.713 1.00 0.00 C > ATOM 68 O CYS A 9 6.627 4.658 7.108 1.00 0.00 O > ATOM 69 CB CYS A 9 8.259 5.748 4.392 1.00 0.00 C > ATOM 70 SG CYS A 9 6.654 6.567 4.242 1.00 0.00 S > ATOM 71 V1 CYS A 9 7.033 8.317 4.143 1.00 0.00 X > ATOM 72 H CYS A 9 6.483 3.449 4.979 1.00 0.00 H > ATOM 73 HA CYS A 9 9.298 4.228 5.487 1.00 0.00 H > ATOM 74 1HB CYS A 9 8.988 6.491 4.717 1.00 0.00 H > ATOM 75 2HB CYS A 9 8.558 5.408 3.400 1.00 0.00 H > ATOM 76 N GLY A 10 8.532 5.814 7.421 1.00 0.00 N > ATOM 77 CA GLY A 10 8.106 6.392 8.690 1.00 0.00 C > ATOM 78 C GLY A 10 9.131 6.132 9.786 1.00 0.00 C > ATOM 79 O GLY A 10 10.163 5.504 9.548 1.00 0.00 O > ATOM 80 OXT GLY A 10 8.938 6.540 10.898 1.00 0.00 O > ATOM 81 H GLY A 10 9.456 6.022 7.071 1.00 0.00 H > ATOM 82 1HA GLY A 10 7.961 7.465 8.570 1.00 0.00 H > ATOM 83 2HA GLY A 10 7.144 5.968 8.978 1.00 0.00 H 194,204c194,204 < pose -20.6347 224.376 16.5377 1.00646 0.08818 -1.61805 -0.7254 0 -0.80405 0 0 0 0 4.00699 0 149.046 -2.98052 0 2.6019 0.9232 -5.45435 0 9.64007 0 23.5814 0 399.591 < GLY:NtermProteinFull_1 -0.89665 5.96397 0.38243 0.00013 0 0.02254 -0.09745 0 0 0 0 0 0 0 0 0 0 0 0.03645 0 0 0 0.79816 0 0 0 6.20957 < DBR:C-conjugated_2 -3.1113 99.7261 1.95293 0.99979 0.04477 -0.40889 -0.31011 0 0 0 0 0 0 2.00349 0 74.523 -1.49026 0 0.68495 0 0.80433 0 0 0 2.0646 0 177.483 < GLY_3 -2.09777 5.8207 1.26297 5e-05 0 -0.20304 0.05133 0 0 0 0 0 0 0 0 0 0 0 0.12013 0 -1.11213 0 0.79816 0 3.90185 0 8.54223 < GLY_4 -1.4994 0.22695 1.62079 4e-05 0 -0.08644 0.61761 0 0 0 0 0 0 0 0 0 0 0 0.03048 0 -1.11328 0 0.79816 0 3.80024 0 4.39516 < GLY_5 -0.8382 0.14012 0.80846 0.0001 0 -0.0812 0.49614 0 0 0 0 0 0 0 0 0 0 0 0.74374 0 -1.09607 0 0.79816 0 3.64863 0 4.61988 < GLY_6 -1.63391 0.2709 1.64426 5e-05 0 -0.08809 -0.85228 0 0 0 0 0 0 0 0 0 0 0 0.08366 0 -1.06304 0 0.79816 0 2.52655 0 1.68625 < GLY_7 -1.37766 0.24082 1.57066 0.00015 0 -0.19068 0.43771 0 0 0 0 0 0 0 0 0 0 0 0.28239 0 -0.52183 0 0.79816 0 2.75849 0 3.9982 < GLY_8 -1.16989 0.27291 1.16283 5e-05 0 0.04986 -0.88038 0 0 0 0 0 0 0 0 0 0 0 0.58627 0 -1.03279 0 0.79816 0 2.77994 0 2.56696 < CYS:SidechainConjugation_9 -5.58733 111.536 3.74876 0.00595 0.04341 -0.41259 -0.30314 0 0 0 0 0 0 2.00349 0 74.523 -1.49026 0 0.03382 0.9232 -0.31954 0 3.25479 0 1.48172 0 189.442 < GLY:CtermProteinFull_10 -2.42258 0.17748 2.38366 0.00015 0 -0.21951 0.11518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.61936 0 1.4519 --- > pose -13.2959 13.3167 11.2037 0.04452 0.09013 -1.47837 -1.01598 0 -1.09308 0 0 0 0 1.19469 0 18.533 22.6466 0 0.23816 0.23434 -7.42632 0 9.64007 0 17.608 0 70.4402 > GLY:NtermProteinFull_1 -0.48738 0.0364 0.52056 0.00015 0 -0.14342 0.59475 0 0 0 0 0 0 0 0 0 0 0 0.02834 0 0 0 0.79816 0 0 0 1.34756 > DBR:C-conjugated_2 -1.85322 5.03588 0.7064 0.04048 0.04477 -0.31784 0.65159 0 0 0 0 0 0 0.59734 0 9.80148 11.3233 0 0.06776 0 -0.75276 0 0 0 -0.21475 0 25.1304 > GLY_3 -1.42685 1.31859 1.21478 0.0001 0 -0.2067 -0.13769 0 0 0 0 0 0 0 0 0 0 0 0.0075 0 -1.14277 0 0.79816 0 1.34043 0 1.76555 > GLY_4 -0.50806 0.03395 0.68116 0.00012 0 -0.10053 -0.04148 0 0 0 0 0 0 0 0 0 0 0 0.08018 0 -1.0341 0 0.79816 0 3.3749 0 3.2843 > GLY_5 -2.1279 0.17011 2.356 7e-05 0 -0.10508 -1.62883 0 0 0 0 0 0 0 0 0 0 0 0.0029 0 -1.09855 0 0.79816 0 3.09451 0 1.46139 > GLY_6 -0.72439 0.09992 0.94785 3e-05 0 -0.11039 0.6101 0 0 0 0 0 0 0 0 0 0 0 0.02264 0 -0.89377 0 0.79816 0 2.65545 0 3.40562 > GLY_7 -0.66972 0.04363 0.82684 5e-05 0 0.027 0.16919 0 0 0 0 0 0 0 0 0 0 0 0.00622 0 -1.10527 0 0.79816 0 2.29028 0 2.38639 > GLY_8 -1.34218 0.11649 1.38188 4e-05 0 -0.11927 -0.49152 0 0 0 0 0 0 0 0 0 0 0 0.01309 0 -1.2026 0 0.79816 0 2.99851 0 2.1526 > CYS:SidechainConjugation_9 -3.26564 6.35351 2.08852 0.00335 0.04536 -0.3506 -0.4275 0 0 0 0 0 0 0.59734 0 8.73153 11.3233 0 0.00953 0.23434 -0.19649 0 3.25479 0 2.0788 0 30.4801 > GLY:CtermProteinFull_10 -0.89058 0.10818 0.47971 0.00014 0 -0.05156 -0.3146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.01009 0 0.11936 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/score.sc /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/score.sc 3,9c3,9 < SCORE: 35.607 9.682 0.999 0.000 0.000 -4.862 0.000 -9.605 2.280 6.690 0.463 0.070 1.140 9.183 0.000 0.000 0.000 0.000 -1.351 0.000 2.222 -7.543 0.000 16.599 9.640 0.000 0.000 S_0001 < SCORE: 15.637 0.151 1.050 0.000 0.000 -2.633 0.000 -14.457 0.254 -1.594 0.040 0.077 6.206 11.226 0.000 0.000 0.000 -2.470 -0.914 0.000 1.128 -7.304 0.000 15.238 9.640 0.000 0.000 S_0003 < SCORE: 25.634 13.032 1.030 0.000 0.000 -5.142 0.000 -15.433 0.743 -4.453 0.484 0.091 5.470 13.627 0.000 0.000 0.000 -1.499 -1.592 0.000 0.511 -6.495 0.000 15.620 9.640 0.000 0.000 S_0005 < SCORE: 14.264 0.063 0.982 0.000 0.000 -5.050 0.000 -12.536 1.950 -3.202 0.010 0.056 2.750 12.746 0.000 -1.539 0.000 -1.090 -0.340 0.000 0.309 -7.475 0.000 16.990 9.640 0.000 0.000 S_0007 < SCORE: 29.283 9.280 0.998 0.000 0.000 -3.362 0.000 -16.214 1.073 -3.090 0.093 0.090 2.901 16.700 0.000 -1.726 0.000 -0.834 -0.978 0.000 0.805 -5.922 0.000 19.830 9.640 0.000 0.000 S_0008 < SCORE: 38.521 18.677 1.030 0.000 0.000 -3.410 0.000 -9.831 0.193 1.606 0.355 0.077 2.830 7.693 0.000 0.000 0.000 0.000 -0.838 0.000 0.011 -6.914 0.000 17.402 9.640 0.000 0.000 S_0009 < SCORE: 399.591 149.046 4.007 0.000 0.000 -2.981 0.000 -20.635 0.923 -0.725 1.006 0.088 224.376 16.538 0.000 0.000 0.000 -0.804 -1.618 0.000 2.602 -5.454 0.000 23.581 9.640 0.000 0.000 S_0010 --- > SCORE: 117.744 12.031 1.139 0.000 0.000 85.198 0.000 -14.758 0.299 1.935 0.320 0.079 1.313 13.085 0.000 -1.042 0.000 -0.033 -1.119 0.000 0.795 -6.424 0.000 15.286 9.640 0.000 0.000 S_0001 > SCORE: 22.308 0.191 0.985 0.000 0.000 4.274 0.000 -12.629 0.075 0.672 0.029 0.075 2.989 10.927 0.000 0.000 0.000 -1.076 -0.876 0.000 0.671 -6.644 0.000 13.005 9.640 0.000 0.000 S_0003 > SCORE: 83.956 52.375 0.984 0.000 0.000 4.387 0.000 -15.610 0.244 -3.819 2.457 0.056 9.332 12.082 0.000 0.000 0.000 -3.413 -0.749 0.000 1.505 -3.870 0.000 18.354 9.640 0.000 0.000 S_0004 > SCORE: 66.129 22.800 1.091 0.000 0.000 24.576 0.000 -13.657 0.549 -4.814 0.649 0.105 5.022 14.498 0.000 -1.129 0.000 0.000 -1.192 0.000 1.927 -7.239 0.000 13.301 9.640 0.000 0.000 S_0005 > SCORE: 21.727 0.531 0.983 0.000 0.000 2.231 0.000 -11.997 0.289 1.523 0.050 0.062 1.543 8.246 0.000 0.000 0.000 -0.628 -1.321 0.000 0.555 -7.271 0.000 17.292 9.640 0.000 0.000 S_0007 > SCORE: 37.967 3.343 1.005 0.000 0.000 12.147 0.000 -15.547 1.457 3.464 0.016 0.066 2.367 11.751 0.000 0.000 0.000 -0.444 -1.205 0.000 1.740 -7.143 0.000 15.310 9.640 0.000 0.000 S_0008 > SCORE: 70.440 18.533 1.195 0.000 0.000 22.647 0.000 -13.296 0.234 -1.016 0.045 0.090 13.317 11.204 0.000 0.000 0.000 -1.093 -1.478 0.000 0.238 -7.426 0.000 17.608 9.640 0.000 0.000 S_0010
Brief Diff: Files /home/benchmark/working_dir/main:62139/database_md5/database_md5s.txt and /home/benchmark/working_dir/commits:20649/database_md5/database_md5s.txt differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/database_md5/database_md5s.txt /home/benchmark/working_dir/commits:20649/database_md5/database_md5s.txt 17714c17714 < bac9fc639ef0b2e303e78aec734996b9 .//chemical/residue_type_sets/fa_standard/patches/Nterm2_Oxobutrylation.txt --- > d5ac02d6fa76aa5e0d164381be07afdb .//chemical/residue_type_sets/fa_standard/patches/Nterm2_Oxobutrylation.txt
Brief Diff: Files /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/log1 and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/log1 differ Files /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0001.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0001.pdb differ Files /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0002.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0002.pdb differ Files /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0003.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0003.pdb differ Files /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0004.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0004.pdb differ Files /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0005.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0005.pdb differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/log1 /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/log1 180,182c180,182 < protocols.relax.FastRelax: CMD: repeat 2777.46 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 2777.46 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 2534.05 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 2785.56 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 2785.56 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 2542.16 0 0 0.022 187,191c187,191 < protocols.relax.FastRelax: CMD: repack 2534.05 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 2536.84 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 4.2361 0.649899 0.649899 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 4.2361 0.649899 0.649899 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 5.00359 0.649899 0.649899 0.14575 --- > protocols.relax.FastRelax: CMD: repack 2542.16 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 2544.95 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 16.6993 0.744417 0.744417 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 16.6993 0.744417 0.744417 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 18.857 0.744417 0.744417 0.14575 196,200c196,200 < protocols.relax.FastRelax: CMD: repack 5.00359 0.649899 0.649899 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 5.05738 0.649899 0.649899 0.154 < protocols.relax.FastRelax: CMD: min -6.48684 0.757651 0.757651 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight -6.48684 0.757651 0.757651 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep -5.53892 0.757651 0.757651 0.30745 --- > protocols.relax.FastRelax: CMD: repack 18.857 0.744417 0.744417 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 19.0083 0.744417 0.744417 0.154 > protocols.relax.FastRelax: CMD: min 19.0027 0.744326 0.744326 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 19.0027 0.744326 0.744326 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 21.8126 0.744326 0.744326 0.30745 203c203 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 205,209c205,209 < protocols.relax.FastRelax: CMD: repack -5.53892 0.757651 0.757651 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep -5.46418 0.757651 0.757651 0.31955 < protocols.relax.FastRelax: CMD: min -5.51414 0.754179 0.754179 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight -5.51414 0.754179 0.754179 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep -4.23952 0.754179 0.754179 0.55 --- > protocols.relax.FastRelax: CMD: repack 21.8126 0.744326 0.744326 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 22.0342 0.744326 0.744326 0.31955 > protocols.relax.FastRelax: CMD: min 22.0181 0.744282 0.744282 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 22.0181 0.744282 0.744282 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 26.2244 0.744282 0.744282 0.55 212c212 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 214,218c214,218 < protocols.relax.FastRelax: CMD: repack -4.23952 0.754179 0.754179 0.55 < protocols.relax.FastRelax: CMD: min -6.50037 0.78286 0.78286 0.55 < protocols.relax.FastRelax: MRP: 0 -6.50037 -6.50037 0.78286 0.78286 < protocols.relax.FastRelax: CMD: accept_to_best -6.50037 0.78286 0.78286 0.55 < protocols.relax.FastRelax: CMD: endrepeat -6.50037 0.78286 0.78286 0.55 --- > protocols.relax.FastRelax: CMD: repack 26.2244 0.744282 0.744282 0.55 > protocols.relax.FastRelax: CMD: min 5.35914 0.665891 0.665891 0.55 > protocols.relax.FastRelax: MRP: 0 5.35914 5.35914 0.665891 0.665891 > protocols.relax.FastRelax: CMD: accept_to_best 5.35914 0.665891 0.665891 0.55 > protocols.relax.FastRelax: CMD: endrepeat 5.35914 0.665891 0.665891 0.55 232,234c232,234 < protocols.relax.FastRelax: CMD: repeat 22.7908 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 22.7908 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 20.9538 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 34.3676 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 34.3676 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 32.7156 0 0 0.022 239,243c239,243 < protocols.relax.FastRelax: CMD: repack 20.9538 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 20.9749 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 20.9747 5.12216e-05 5.12216e-05 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 20.9747 5.12216e-05 5.12216e-05 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.3843 5.12216e-05 5.12216e-05 0.14575 --- > protocols.relax.FastRelax: CMD: repack 32.7156 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 32.7345 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 32.7342 8.08534e-05 8.08534e-05 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 32.7342 8.08534e-05 8.08534e-05 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.1026 8.08534e-05 8.08534e-05 0.14575 248,252c248,252 < protocols.relax.FastRelax: CMD: repack 21.3843 5.12216e-05 5.12216e-05 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.413 5.12216e-05 5.12216e-05 0.154 < protocols.relax.FastRelax: CMD: min 21.4129 4.11451e-05 4.11451e-05 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 21.4129 4.11451e-05 4.11451e-05 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.9469 4.11451e-05 4.11451e-05 0.30745 --- > protocols.relax.FastRelax: CMD: repack 33.1026 8.08534e-05 8.08534e-05 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.1284 8.08534e-05 8.08534e-05 0.154 > protocols.relax.FastRelax: CMD: min 33.1283 2.49685e-05 2.49685e-05 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 33.1283 2.49685e-05 2.49685e-05 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.6085 2.49685e-05 2.49685e-05 0.30745 257,261c257,261 < protocols.relax.FastRelax: CMD: repack 21.9469 4.11451e-05 4.11451e-05 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.989 4.11451e-05 4.11451e-05 0.31955 < protocols.relax.FastRelax: CMD: min 21.9889 1.62415e-05 1.62415e-05 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 21.9889 1.62415e-05 1.62415e-05 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 22.7907 1.62415e-05 1.62415e-05 0.55 --- > protocols.relax.FastRelax: CMD: repack 33.6085 2.49685e-05 2.49685e-05 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.6463 2.49685e-05 2.49685e-05 0.31955 > protocols.relax.FastRelax: CMD: min 33.6462 2.90403e-05 2.90403e-05 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 33.6462 2.90403e-05 2.90403e-05 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 34.3673 2.90403e-05 2.90403e-05 0.55 266,270c266,270 < protocols.relax.FastRelax: CMD: repack 22.7907 1.62415e-05 1.62415e-05 0.55 < protocols.relax.FastRelax: CMD: min 22.7907 1.84004e-05 1.84004e-05 0.55 < protocols.relax.FastRelax: MRP: 0 22.7907 22.7907 1.84004e-05 1.84004e-05 < protocols.relax.FastRelax: CMD: accept_to_best 22.7907 1.84004e-05 1.84004e-05 0.55 < protocols.relax.FastRelax: CMD: endrepeat 22.7907 1.84004e-05 1.84004e-05 0.55 --- > protocols.relax.FastRelax: CMD: repack 34.3673 2.90403e-05 2.90403e-05 0.55 > protocols.relax.FastRelax: CMD: min 34.3672 3.84276e-05 3.84276e-05 0.55 > protocols.relax.FastRelax: MRP: 0 34.3672 34.3672 3.84276e-05 3.84276e-05 > protocols.relax.FastRelax: CMD: accept_to_best 34.3672 3.84276e-05 3.84276e-05 0.55 > protocols.relax.FastRelax: CMD: endrepeat 34.3672 3.84276e-05 3.84276e-05 0.55 274c274 < protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1 -- 30.5016 2 1 --- > protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1 -- 30.3897 2 1 304,307c304,335 < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 DALA:C-conjugated anchor: SG 4 root: CB < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 5 root: C < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 4 root: N < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 84. --- > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 4 DALA:C-conjugated anchor: SG 3 root: CB > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 4 root: C > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 3 root: N > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 13. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 13. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 3 from attempt 13. 325,327c353,355 < protocols.relax.FastRelax: CMD: repeat 2965.05 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 2965.05 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 2544.96 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 2522.42 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 2522.42 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 2511.97 0 0 0.022 330c358 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 332,336c360,364 < protocols.relax.FastRelax: CMD: repack 2544.96 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 2549.77 0 0 0.02805 < protocols.relax.FastRelax: CMD: min -9.1433 0.835526 0.835526 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight -9.1433 0.835526 0.835526 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep -4.72626 0.835526 0.835526 0.14575 --- > protocols.relax.FastRelax: CMD: repack 2511.97 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 2512.09 0 0 0.02805 > protocols.relax.FastRelax: CMD: min -10.7893 1.07144 1.07144 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight -10.7893 1.07144 1.07144 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep -9.88952 1.07144 1.07144 0.14575 339c367 < core.pack.pack_rotamers: built 13 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 341,345c369,373 < protocols.relax.FastRelax: CMD: repack -4.72626 0.835526 0.835526 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep -4.41665 0.835526 0.835526 0.154 < protocols.relax.FastRelax: CMD: min -13.1453 1.27415 1.27415 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight -13.1453 1.27415 1.27415 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep -10.1141 1.27415 1.27415 0.30745 --- > protocols.relax.FastRelax: CMD: repack -9.88952 1.07144 1.07144 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep -9.82645 1.07144 1.07144 0.154 > protocols.relax.FastRelax: CMD: min -10.0319 1.07367 1.07367 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight -10.0319 1.07367 1.07367 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep -8.8642 1.07367 1.07367 0.30745 350,354c378,382 < protocols.relax.FastRelax: CMD: repack -10.1141 1.27415 1.27415 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep -9.87506 1.27415 1.27415 0.31955 < protocols.relax.FastRelax: CMD: min -9.87598 1.27408 1.27408 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight -9.87598 1.27408 1.27408 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep -5.32156 1.27408 1.27408 0.55 --- > protocols.relax.FastRelax: CMD: repack -8.8642 1.07367 1.07367 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep -8.77212 1.07367 1.07367 0.31955 > protocols.relax.FastRelax: CMD: min -11.7876 1.10896 1.10896 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight -11.7876 1.10896 1.10896 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep -10.7754 1.10896 1.10896 0.55 359,363c387,391 < protocols.relax.FastRelax: CMD: repack -5.32156 1.27408 1.27408 0.55 < protocols.relax.FastRelax: CMD: min -11.2594 1.363 1.363 0.55 < protocols.relax.FastRelax: MRP: 0 -11.2594 -11.2594 1.363 1.363 < protocols.relax.FastRelax: CMD: accept_to_best -11.2594 1.363 1.363 0.55 < protocols.relax.FastRelax: CMD: endrepeat -11.2594 1.363 1.363 0.55 --- > protocols.relax.FastRelax: CMD: repack -10.7754 1.10896 1.10896 0.55 > protocols.relax.FastRelax: CMD: min -15.6375 1.45893 1.45893 0.55 > protocols.relax.FastRelax: MRP: 0 -15.6375 -15.6375 1.45893 1.45893 > protocols.relax.FastRelax: CMD: accept_to_best -15.6375 1.45893 1.45893 0.55 > protocols.relax.FastRelax: CMD: endrepeat -15.6375 1.45893 1.45893 0.55 371c399 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 84. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 13. 377,379c405,407 < protocols.relax.FastRelax: CMD: repeat 26.55 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 26.55 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.8556 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 22.1667 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 22.1667 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 20.3322 0 0 0.022 384,388c412,416 < protocols.relax.FastRelax: CMD: repack 21.8556 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 21.9094 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 21.9086 5.04749e-05 5.04749e-05 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 21.9086 5.04749e-05 5.04749e-05 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 22.955 5.04749e-05 5.04749e-05 0.14575 --- > protocols.relax.FastRelax: CMD: repack 20.3322 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 20.3533 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 20.3512 8.5776e-05 8.5776e-05 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 20.3512 8.5776e-05 8.5776e-05 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 20.7603 8.5776e-05 8.5776e-05 0.14575 393,397c421,425 < protocols.relax.FastRelax: CMD: repack 22.955 5.04749e-05 5.04749e-05 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 23.0283 5.04749e-05 5.04749e-05 0.154 < protocols.relax.FastRelax: CMD: min 23.0282 6.78947e-05 6.78947e-05 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 23.0282 6.78947e-05 6.78947e-05 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 24.3922 6.78947e-05 6.78947e-05 0.30745 --- > protocols.relax.FastRelax: CMD: repack 20.7603 8.5776e-05 8.5776e-05 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 20.789 8.5776e-05 8.5776e-05 0.154 > protocols.relax.FastRelax: CMD: min 20.7889 8.29714e-05 8.29714e-05 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 20.7889 8.29714e-05 8.29714e-05 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 21.3222 8.29714e-05 8.29714e-05 0.30745 402,406c430,434 < protocols.relax.FastRelax: CMD: repack 24.3922 6.78947e-05 6.78947e-05 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 24.4998 6.78947e-05 6.78947e-05 0.31955 < protocols.relax.FastRelax: CMD: min 24.4997 7.24867e-05 7.24867e-05 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 24.4997 7.24867e-05 7.24867e-05 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 26.5482 7.24867e-05 7.24867e-05 0.55 --- > protocols.relax.FastRelax: CMD: repack 21.3222 8.29714e-05 8.29714e-05 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 21.3642 8.29714e-05 8.29714e-05 0.31955 > protocols.relax.FastRelax: CMD: min 21.3641 7.78242e-05 7.78242e-05 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 21.3641 7.78242e-05 7.78242e-05 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 22.1649 7.78242e-05 7.78242e-05 0.55 411,415c439,443 < protocols.relax.FastRelax: CMD: repack 26.5482 7.24867e-05 7.24867e-05 0.55 < protocols.relax.FastRelax: CMD: min 26.5481 8.22505e-05 8.22505e-05 0.55 < protocols.relax.FastRelax: MRP: 0 26.5481 26.5481 8.22505e-05 8.22505e-05 < protocols.relax.FastRelax: CMD: accept_to_best 26.5481 8.22505e-05 8.22505e-05 0.55 < protocols.relax.FastRelax: CMD: endrepeat 26.5481 8.22505e-05 8.22505e-05 0.55 --- > protocols.relax.FastRelax: CMD: repack 22.1649 7.78242e-05 7.78242e-05 0.55 > protocols.relax.FastRelax: CMD: min 22.1649 7.30278e-05 7.30278e-05 0.55 > protocols.relax.FastRelax: MRP: 0 22.1649 22.1649 7.30278e-05 7.30278e-05 > protocols.relax.FastRelax: CMD: accept_to_best 22.1649 7.30278e-05 7.30278e-05 0.55 > protocols.relax.FastRelax: CMD: endrepeat 22.1649 7.30278e-05 7.30278e-05 0.55 417c445 < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 3 hbonds in pose. --- > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose. 419c447 < protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2 -- 31.0327 3 1 --- > protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2 -- 18.2088 2 1 449,452c477,480 < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 DALA:C-conjugated anchor: SG 4 root: CB < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 5 root: C < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 4 root: N < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 33. --- > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 DALA:C-conjugated anchor: SG 5 root: CB > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 6 root: C > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 5 root: N > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 3. 470,472c498,500 < protocols.relax.FastRelax: CMD: repeat 2516.08 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 2516.08 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 2512.67 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 2528.86 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 2528.86 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 2518.04 0 0 0.022 475c503 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 11 rotamers at 10 positions. 477,481c505,509 < protocols.relax.FastRelax: CMD: repack 2512.67 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 2512.71 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 0.0038116 1.23008 1.23008 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 0.0038116 1.23008 1.23008 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 2.40463 1.23008 1.23008 0.14575 --- > protocols.relax.FastRelax: CMD: repack 2518.04 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 2518.16 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 3.15158 0.46639 0.46639 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 3.15158 0.46639 0.46639 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 4.89496 0.46639 0.46639 0.14575 484c512 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 486,490c514,518 < protocols.relax.FastRelax: CMD: repack 2.40463 1.23008 1.23008 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 2.57291 1.23008 1.23008 0.154 < protocols.relax.FastRelax: CMD: min -14.7781 1.22239 1.22239 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight -14.7781 1.22239 1.22239 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep -14.2907 1.22239 1.22239 0.30745 --- > protocols.relax.FastRelax: CMD: repack 4.89496 0.46639 0.46639 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 5.01716 0.46639 0.46639 0.154 > protocols.relax.FastRelax: CMD: min -1.17416 1.18964 1.18964 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight -1.17416 1.18964 1.18964 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep -0.173849 1.18964 1.18964 0.30745 493c521 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 495,499c523,527 < protocols.relax.FastRelax: CMD: repack -14.2907 1.22239 1.22239 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep -14.2523 1.22239 1.22239 0.31955 < protocols.relax.FastRelax: CMD: min -14.2577 1.22243 1.22243 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight -14.2577 1.22243 1.22243 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep -13.5256 1.22243 1.22243 0.55 --- > protocols.relax.FastRelax: CMD: repack -0.173849 1.18964 1.18964 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep -0.0949719 1.18964 1.18964 0.31955 > protocols.relax.FastRelax: CMD: min -0.0973316 1.18961 1.18961 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight -0.0973316 1.18961 1.18961 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 1.40465 1.18961 1.18961 0.55 502c530 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 504,508c532,536 < protocols.relax.FastRelax: CMD: repack -13.5256 1.22243 1.22243 0.55 < protocols.relax.FastRelax: CMD: min -16.7371 1.27675 1.27675 0.55 < protocols.relax.FastRelax: MRP: 0 -16.7371 -16.7371 1.27675 1.27675 < protocols.relax.FastRelax: CMD: accept_to_best -16.7371 1.27675 1.27675 0.55 < protocols.relax.FastRelax: CMD: endrepeat -16.7371 1.27675 1.27675 0.55 --- > protocols.relax.FastRelax: CMD: repack 1.40465 1.18961 1.18961 0.55 > protocols.relax.FastRelax: CMD: min -0.00383734 1.42001 1.42001 0.55 > protocols.relax.FastRelax: MRP: 0 -0.00383734 -0.00383734 1.42001 1.42001 > protocols.relax.FastRelax: CMD: accept_to_best -0.00383734 1.42001 1.42001 0.55 > protocols.relax.FastRelax: CMD: endrepeat -0.00383734 1.42001 1.42001 0.55 516c544 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 33. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3. 522,524c550,552 < protocols.relax.FastRelax: CMD: repeat 8.57056 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 8.57056 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 7.44911 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 28.1879 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 28.1879 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 25.5963 0 0 0.022 527c555 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 529,533c557,561 < protocols.relax.FastRelax: CMD: repack 7.44911 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 7.46196 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 7.46169 1.75222e-05 1.75222e-05 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 7.46169 1.75222e-05 1.75222e-05 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 7.71168 1.75222e-05 1.75222e-05 0.14575 --- > protocols.relax.FastRelax: CMD: repack 25.5963 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 25.626 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 25.6259 1.16642e-05 1.16642e-05 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 25.6259 1.16642e-05 1.16642e-05 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 26.2036 1.16642e-05 1.16642e-05 0.14575 536c564 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 538,542c566,570 < protocols.relax.FastRelax: CMD: repack 7.71168 1.75222e-05 1.75222e-05 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 7.7292 1.75222e-05 1.75222e-05 0.154 < protocols.relax.FastRelax: CMD: min 7.72908 4.92787e-05 4.92787e-05 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 7.72908 4.92787e-05 4.92787e-05 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 8.055 4.92787e-05 4.92787e-05 0.30745 --- > protocols.relax.FastRelax: CMD: repack 26.2036 1.16642e-05 1.16642e-05 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 26.2441 1.16642e-05 1.16642e-05 0.154 > protocols.relax.FastRelax: CMD: min 26.244 2.08073e-05 2.08073e-05 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 26.244 2.08073e-05 2.08073e-05 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 26.9973 2.08073e-05 2.08073e-05 0.30745 545c573 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 547,551c575,579 < protocols.relax.FastRelax: CMD: repack 8.055 4.92787e-05 4.92787e-05 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 8.0807 4.92787e-05 4.92787e-05 0.31955 < protocols.relax.FastRelax: CMD: min 8.08062 4.09264e-05 4.09264e-05 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 8.08062 4.09264e-05 4.09264e-05 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 8.57009 4.09264e-05 4.09264e-05 0.55 --- > protocols.relax.FastRelax: CMD: repack 26.9973 2.08073e-05 2.08073e-05 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 27.0567 2.08073e-05 2.08073e-05 0.31955 > protocols.relax.FastRelax: CMD: min 27.0566 1.27678e-05 1.27678e-05 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 27.0566 1.27678e-05 1.27678e-05 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 28.1877 1.27678e-05 1.27678e-05 0.55 554c582 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 556,560c584,588 < protocols.relax.FastRelax: CMD: repack 8.57009 4.09264e-05 4.09264e-05 0.55 < protocols.relax.FastRelax: CMD: min 8.57005 2.81904e-05 2.81904e-05 0.55 < protocols.relax.FastRelax: MRP: 0 8.57005 8.57005 2.81904e-05 2.81904e-05 < protocols.relax.FastRelax: CMD: accept_to_best 8.57005 2.81904e-05 2.81904e-05 0.55 < protocols.relax.FastRelax: CMD: endrepeat 8.57005 2.81904e-05 2.81904e-05 0.55 --- > protocols.relax.FastRelax: CMD: repack 28.1877 1.27678e-05 1.27678e-05 0.55 > protocols.relax.FastRelax: CMD: min 28.1877 1.39088e-05 1.39088e-05 0.55 > protocols.relax.FastRelax: MRP: 0 28.1877 28.1877 1.39088e-05 1.39088e-05 > protocols.relax.FastRelax: CMD: accept_to_best 28.1877 1.39088e-05 1.39088e-05 0.55 > protocols.relax.FastRelax: CMD: endrepeat 28.1877 1.39088e-05 1.39088e-05 0.55 564c592 < protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3 -- 15.0007 2 1 --- > protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3 -- 24.5182 2 1 594,653c622,625 < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 DALA:C-conjugated anchor: SG 6 root: CB < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 7 root: C < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 6 root: N < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 5. < protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== < protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: < Selected residues: ALL < Internal hydrogen bond count:0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== < protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= < protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! < protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 5. < protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== < protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: < Selected residues: ALL < Internal hydrogen bond count:0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== < protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= < protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! < protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 83. < protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== < protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: < Selected residues: ALL < Internal hydrogen bond count:0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== < protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= < protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! < protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 125. < protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. < protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== < protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: < Selected residues: ALL < Internal hydrogen bond count:0 < protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== < protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= < protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! < protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 127. --- > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 DALA:C-conjugated anchor: SG 4 root: CB > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 5 root: C > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 4 root: N > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 30. 667c639 < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 189. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 45. 681c653 < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 231. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 54. 699,701c671,673 < protocols.relax.FastRelax: CMD: repeat 2539.52 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 2539.52 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 2515.08 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 2590.76 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 2590.76 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 2530.96 0 0 0.022 704c676 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 706,710c678,682 < protocols.relax.FastRelax: CMD: repack 2515.08 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 2515.36 0 0 0.02805 < protocols.relax.FastRelax: CMD: min -21.6682 0.941584 0.941584 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight -21.6682 0.941584 0.941584 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep -19.2501 0.941584 0.941584 0.14575 --- > protocols.relax.FastRelax: CMD: repack 2530.96 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 2531.65 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 16.3842 0.726287 0.726287 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 16.3842 0.726287 0.726287 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 17.9548 0.726287 0.726287 0.14575 713c685 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 13 rotamers at 10 positions. 715,719c687,691 < protocols.relax.FastRelax: CMD: repack -19.2501 0.941584 0.941584 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep -19.0806 0.941584 0.941584 0.154 < protocols.relax.FastRelax: CMD: min -25.7291 1.00739 1.00739 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight -25.7291 1.00739 1.00739 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep -24.8416 1.00739 1.00739 0.30745 --- > protocols.relax.FastRelax: CMD: repack 17.9548 0.726287 0.726287 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 18.0649 0.726287 0.726287 0.154 > protocols.relax.FastRelax: CMD: min 14.5837 0.863417 0.863417 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 14.5837 0.863417 0.863417 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 16.2944 0.863417 0.863417 0.30745 722c694 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 13 rotamers at 10 positions. 724,728c696,700 < protocols.relax.FastRelax: CMD: repack -24.8416 1.00739 1.00739 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep -24.7716 1.00739 1.00739 0.31955 < protocols.relax.FastRelax: CMD: min -25.1088 1.00812 1.00812 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight -25.1088 1.00812 1.00812 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep -23.8769 1.00812 1.00812 0.55 --- > protocols.relax.FastRelax: CMD: repack 16.2944 0.863417 0.863417 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 16.4293 0.863417 0.863417 0.31955 > protocols.relax.FastRelax: CMD: min 16.4215 0.86339 0.86339 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 16.4215 0.86339 0.86339 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 18.985 0.86339 0.86339 0.55 731c703 < core.pack.pack_rotamers: built 13 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 12 rotamers at 10 positions. 733,737c705,709 < protocols.relax.FastRelax: CMD: repack -23.8769 1.00812 1.00812 0.55 < protocols.relax.FastRelax: CMD: min -44.8803 1.28858 1.28858 0.55 < protocols.relax.FastRelax: MRP: 0 -44.8803 -44.8803 1.28858 1.28858 < protocols.relax.FastRelax: CMD: accept_to_best -44.8803 1.28858 1.28858 0.55 < protocols.relax.FastRelax: CMD: endrepeat -44.8803 1.28858 1.28858 0.55 --- > protocols.relax.FastRelax: CMD: repack 18.985 0.86339 0.86339 0.55 > protocols.relax.FastRelax: CMD: min 14.8668 1.02778 1.02778 0.55 > protocols.relax.FastRelax: MRP: 0 14.8668 14.8668 1.02778 1.02778 > protocols.relax.FastRelax: CMD: accept_to_best 14.8668 1.02778 1.02778 0.55 > protocols.relax.FastRelax: CMD: endrepeat 14.8668 1.02778 1.02778 0.55 745c717 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 231. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 54. 751,753c723,725 < protocols.relax.FastRelax: CMD: repeat 15.2706 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 15.2706 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 12.6757 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 30.1792 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 30.1792 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 26.7045 0 0 0.022 756c728 < core.pack.pack_rotamers: built 12 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 13 rotamers at 10 positions. 758,762c730,734 < protocols.relax.FastRelax: CMD: repack 12.6757 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 12.7054 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 12.6988 0.000148369 0.000148369 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 12.6988 0.000148369 0.000148369 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 13.2777 0.000148369 0.000148369 0.14575 --- > protocols.relax.FastRelax: CMD: repack 26.7045 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 26.7443 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 26.7437 6.899e-05 6.899e-05 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 26.7437 6.899e-05 6.899e-05 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 27.5181 6.899e-05 6.899e-05 0.14575 765c737 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 13 rotamers at 10 positions. 767,771c739,743 < protocols.relax.FastRelax: CMD: repack 13.2777 0.000148369 0.000148369 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 13.3183 0.000148369 0.000148369 0.154 < protocols.relax.FastRelax: CMD: min 13.3181 0.000170875 0.000170875 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 13.3181 0.000170875 0.000170875 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 14.0729 0.000170875 0.000170875 0.30745 --- > protocols.relax.FastRelax: CMD: repack 27.5181 6.899e-05 6.899e-05 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 27.5724 6.899e-05 6.899e-05 0.154 > protocols.relax.FastRelax: CMD: min 27.5721 6.62723e-05 6.62723e-05 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 27.5721 6.62723e-05 6.62723e-05 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 28.5817 6.62723e-05 6.62723e-05 0.30745 774c746 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 13 rotamers at 10 positions. 776,780c748,752 < protocols.relax.FastRelax: CMD: repack 14.0729 0.000170875 0.000170875 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 14.1324 0.000170875 0.000170875 0.31955 < protocols.relax.FastRelax: CMD: min 14.1323 0.00013694 0.00013694 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 14.1323 0.00013694 0.00013694 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 15.2655 0.00013694 0.00013694 0.55 --- > protocols.relax.FastRelax: CMD: repack 28.5817 6.62723e-05 6.62723e-05 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 28.6613 6.62723e-05 6.62723e-05 0.31955 > protocols.relax.FastRelax: CMD: min 28.661 9.03218e-05 9.03218e-05 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 28.661 9.03218e-05 9.03218e-05 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 30.1772 9.03218e-05 9.03218e-05 0.55 783c755 < core.pack.pack_rotamers: built 11 rotamers at 10 positions. --- > core.pack.pack_rotamers: built 13 rotamers at 10 positions. 785,789c757,761 < protocols.relax.FastRelax: CMD: repack 15.2655 0.00013694 0.00013694 0.55 < protocols.relax.FastRelax: CMD: min 10.7071 0.451074 0.451074 0.55 < protocols.relax.FastRelax: MRP: 0 10.7071 10.7071 0.451074 0.451074 < protocols.relax.FastRelax: CMD: accept_to_best 10.7071 0.451074 0.451074 0.55 < protocols.relax.FastRelax: CMD: endrepeat 10.7071 0.451074 0.451074 0.55 --- > protocols.relax.FastRelax: CMD: repack 30.1772 9.03218e-05 9.03218e-05 0.55 > protocols.relax.FastRelax: CMD: min 30.1769 0.000115094 0.000115094 0.55 > protocols.relax.FastRelax: MRP: 0 30.1769 30.1769 0.000115094 0.000115094 > protocols.relax.FastRelax: CMD: accept_to_best 30.1769 0.000115094 0.000115094 0.55 > protocols.relax.FastRelax: CMD: endrepeat 30.1769 0.000115094 0.000115094 0.55 791c763 < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 4 hbonds in pose. --- > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose. 793c765 < protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4 -- 16.7564 4 1 --- > protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4 -- 25.238 2 1 823,826c795,798 < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 DALA:C-conjugated anchor: SG 6 root: CB < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 7 root: C < core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 6 root: N < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 6. --- > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 DALA:C-conjugated anchor: SG 5 root: CB > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 6 root: C > core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 5 root: N > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 8. 840c812 < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 43. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 45. 854c826 < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 130. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 57. 868c840 < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 130. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 72. 882c854 < protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 138. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 72. 884,887c856,859 < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose. < protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED. < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose. < protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1 --- > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 891c863,1003 < Internal hydrogen bond count:1 --- > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 83. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 97. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 97. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 125. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 165. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 307. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 342. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 342. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 343. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:0 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ================== > protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER ======================= > protocols.rosetta_scripts.ParsedProtocol: Filter reports failure! > protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution. > protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 368. > protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER ======================= > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose. > protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 2 hydrogen bonds; cutoff is 1. Filter PASSED. > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose. > protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 2 > protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ================== > protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary: > Selected residues: ALL > Internal hydrogen bond count:2 900,902c1012,1014 < protocols.relax.FastRelax: CMD: repeat 3164.27 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 3164.27 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 2539.51 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 2518.56 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 2518.56 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 2515.3 0 0 0.022 907,911c1019,1023 < protocols.relax.FastRelax: CMD: repack 2539.51 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 2546.67 0 0 0.02805 < protocols.relax.FastRelax: CMD: min -40.9737 1.03322 1.03322 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight -40.9737 1.03322 1.03322 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep -39.6717 1.03322 1.03322 0.14575 --- > protocols.relax.FastRelax: CMD: repack 2515.3 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 2515.34 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 6.35003 0.440155 0.440155 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 6.35003 0.440155 0.440155 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 7.76338 0.440155 0.440155 0.14575 916,920c1028,1032 < protocols.relax.FastRelax: CMD: repack -39.6717 1.03322 1.03322 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep -39.5805 1.03322 1.03322 0.154 < protocols.relax.FastRelax: CMD: min -39.5817 1.03323 1.03323 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight -39.5817 1.03323 1.03323 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep -37.8853 1.03323 1.03323 0.30745 --- > protocols.relax.FastRelax: CMD: repack 7.76338 0.440155 0.440155 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 7.86245 0.440155 0.440155 0.154 > protocols.relax.FastRelax: CMD: min -0.820372 1.27728 1.27728 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight -0.820372 1.27728 1.27728 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 0.370361 1.27728 1.27728 0.30745 925,929c1037,1041 < protocols.relax.FastRelax: CMD: repack -37.8853 1.03323 1.03323 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep -37.7515 1.03323 1.03323 0.31955 < protocols.relax.FastRelax: CMD: min -37.7532 1.03331 1.03331 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight -37.7532 1.03331 1.03331 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep -35.2118 1.03331 1.03331 0.55 --- > protocols.relax.FastRelax: CMD: repack 0.370361 1.27728 1.27728 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 0.464254 1.27728 1.27728 0.31955 > protocols.relax.FastRelax: CMD: min 0.463804 1.27726 1.27726 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 0.463804 1.27726 1.27726 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 2.25202 1.27726 1.27726 0.55 934,938c1046,1050 < protocols.relax.FastRelax: CMD: repack -35.2118 1.03331 1.03331 0.55 < protocols.relax.FastRelax: CMD: min -39.2002 1.11387 1.11387 0.55 < protocols.relax.FastRelax: MRP: 0 -39.2002 -39.2002 1.11387 1.11387 < protocols.relax.FastRelax: CMD: accept_to_best -39.2002 1.11387 1.11387 0.55 < protocols.relax.FastRelax: CMD: endrepeat -39.2002 1.11387 1.11387 0.55 --- > protocols.relax.FastRelax: CMD: repack 2.25202 1.27726 1.27726 0.55 > protocols.relax.FastRelax: CMD: min 0.12156 1.47059 1.47059 0.55 > protocols.relax.FastRelax: MRP: 0 0.12156 0.12156 1.47059 1.47059 > protocols.relax.FastRelax: CMD: accept_to_best 0.12156 1.47059 1.47059 0.55 > protocols.relax.FastRelax: CMD: endrepeat 0.12156 1.47059 1.47059 0.55 946c1058 < protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 138. --- > protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 368. 952,954c1064,1066 < protocols.relax.FastRelax: CMD: repeat 12.4561 0 0 0.55 < protocols.relax.FastRelax: CMD: coord_cst_weight 12.4561 0 0 0.55 < protocols.relax.FastRelax: CMD: scale:fa_rep 10.2144 0 0 0.022 --- > protocols.relax.FastRelax: CMD: repeat 34.6328 0 0 0.55 > protocols.relax.FastRelax: CMD: coord_cst_weight 34.6328 0 0 0.55 > protocols.relax.FastRelax: CMD: scale:fa_rep 31.3499 0 0 0.022 959,963c1071,1075 < protocols.relax.FastRelax: CMD: repack 10.2144 0 0 0.022 < protocols.relax.FastRelax: CMD: scale:fa_rep 10.2401 0 0 0.02805 < protocols.relax.FastRelax: CMD: min 10.2397 3.99032e-05 3.99032e-05 0.02805 < protocols.relax.FastRelax: CMD: coord_cst_weight 10.2397 3.99032e-05 3.99032e-05 0.02805 < protocols.relax.FastRelax: CMD: scale:fa_rep 10.7395 3.99032e-05 3.99032e-05 0.14575 --- > protocols.relax.FastRelax: CMD: repack 31.3499 0 0 0.022 > protocols.relax.FastRelax: CMD: scale:fa_rep 31.3876 0 0 0.02805 > protocols.relax.FastRelax: CMD: min 31.3874 2.37706e-05 2.37706e-05 0.02805 > protocols.relax.FastRelax: CMD: coord_cst_weight 31.3874 2.37706e-05 2.37706e-05 0.02805 > protocols.relax.FastRelax: CMD: scale:fa_rep 32.1193 2.37706e-05 2.37706e-05 0.14575 968,972c1080,1084 < protocols.relax.FastRelax: CMD: repack 10.7395 3.99032e-05 3.99032e-05 0.14575 < protocols.relax.FastRelax: CMD: scale:fa_rep 10.7746 3.99032e-05 3.99032e-05 0.154 < protocols.relax.FastRelax: CMD: min 10.7744 2.94589e-05 2.94589e-05 0.154 < protocols.relax.FastRelax: CMD: coord_cst_weight 10.7744 2.94589e-05 2.94589e-05 0.154 < protocols.relax.FastRelax: CMD: scale:fa_rep 11.4261 2.94589e-05 2.94589e-05 0.30745 --- > protocols.relax.FastRelax: CMD: repack 32.1193 2.37706e-05 2.37706e-05 0.14575 > protocols.relax.FastRelax: CMD: scale:fa_rep 32.1706 2.37706e-05 2.37706e-05 0.154 > protocols.relax.FastRelax: CMD: min 32.1704 1.64357e-05 1.64357e-05 0.154 > protocols.relax.FastRelax: CMD: coord_cst_weight 32.1704 1.64357e-05 1.64357e-05 0.154 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.1245 1.64357e-05 1.64357e-05 0.30745 977,981c1089,1093 < protocols.relax.FastRelax: CMD: repack 11.4261 2.94589e-05 2.94589e-05 0.30745 < protocols.relax.FastRelax: CMD: scale:fa_rep 11.4774 2.94589e-05 2.94589e-05 0.31955 < protocols.relax.FastRelax: CMD: min 11.4773 5.48128e-05 5.48128e-05 0.31955 < protocols.relax.FastRelax: CMD: coord_cst_weight 11.4773 5.48128e-05 5.48128e-05 0.31955 < protocols.relax.FastRelax: CMD: scale:fa_rep 12.4554 5.48128e-05 5.48128e-05 0.55 --- > protocols.relax.FastRelax: CMD: repack 33.1245 1.64357e-05 1.64357e-05 0.30745 > protocols.relax.FastRelax: CMD: scale:fa_rep 33.1998 1.64357e-05 1.64357e-05 0.31955 > protocols.relax.FastRelax: CMD: min 33.1996 2.41106e-05 2.41106e-05 0.31955 > protocols.relax.FastRelax: CMD: coord_cst_weight 33.1996 2.41106e-05 2.41106e-05 0.31955 > protocols.relax.FastRelax: CMD: scale:fa_rep 34.6324 2.41106e-05 2.41106e-05 0.55 986,990c1098,1102 < protocols.relax.FastRelax: CMD: repack 12.4554 5.48128e-05 5.48128e-05 0.55 < protocols.relax.FastRelax: CMD: min 12.4543 0.000531873 0.000531873 0.55 < protocols.relax.FastRelax: MRP: 0 12.4543 12.4543 0.000531873 0.000531873 < protocols.relax.FastRelax: CMD: accept_to_best 12.4543 0.000531873 0.000531873 0.55 < protocols.relax.FastRelax: CMD: endrepeat 12.4543 0.000531873 0.000531873 0.55 --- > protocols.relax.FastRelax: CMD: repack 34.6324 2.41106e-05 2.41106e-05 0.55 > protocols.relax.FastRelax: CMD: min 34.6322 3.47424e-05 3.47424e-05 0.55 > protocols.relax.FastRelax: MRP: 0 34.6322 34.6322 3.47424e-05 3.47424e-05 > protocols.relax.FastRelax: CMD: accept_to_best 34.6322 3.47424e-05 3.47424e-05 0.55 > protocols.relax.FastRelax: CMD: endrepeat 34.6322 3.47424e-05 3.47424e-05 0.55 992c1104 < protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 4 hbonds in pose. --- > protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose. 994c1106 < protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5 -- 19.7475 4 1 --- > protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5 -- 30.3307 2 1 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0001.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0001.pdb 14c14 < ATOM 4 O GLY A 1 1.006 3.071 1.303 1.00 0.00 O --- > ATOM 4 O GLY A 1 0.959 3.163 1.260 1.00 0.00 O 20,88c20,88 < HETATM 10 N DAL A 2 0.376 2.010 -0.579 1.00 0.00 N < HETATM 11 CA DAL A 2 1.599 2.335 -1.304 1.00 0.00 C < HETATM 12 C DAL A 2 2.666 1.269 -1.089 1.00 0.00 C < HETATM 13 O DAL A 2 3.734 1.314 -1.700 1.00 0.00 O < HETATM 14 CB DAL A 2 1.307 2.499 -2.789 1.00 0.00 C < HETATM 15 H DAL A 2 -0.337 1.462 -1.038 1.00 0.00 H < HETATM 16 HA DAL A 2 1.985 3.277 -0.914 1.00 0.00 H < HETATM 17 1HB DAL A 2 2.215 2.843 -3.306 1.00 0.00 H < HETATM 18 2HB DAL A 2 0.505 3.239 -2.925 1.00 0.00 H < ATOM 19 N GLY A 3 2.371 0.310 -0.217 1.00 0.00 N < ATOM 20 CA GLY A 3 3.315 -0.754 0.100 1.00 0.00 C < ATOM 21 C GLY A 3 2.750 -2.120 -0.271 1.00 0.00 C < ATOM 22 O GLY A 3 1.987 -2.247 -1.229 1.00 0.00 O < ATOM 23 H GLY A 3 1.469 0.320 0.237 1.00 0.00 H < ATOM 24 1HA GLY A 3 4.248 -0.584 -0.436 1.00 0.00 H < ATOM 25 2HA GLY A 3 3.547 -0.729 1.164 1.00 0.00 H < ATOM 26 N GLY A 4 3.130 -3.139 0.493 1.00 0.00 N < ATOM 27 CA GLY A 4 2.651 -4.495 0.254 1.00 0.00 C < ATOM 28 C GLY A 4 3.363 -5.130 -0.934 1.00 0.00 C < ATOM 29 O GLY A 4 2.758 -5.870 -1.709 1.00 0.00 O < ATOM 30 H GLY A 4 3.767 -2.969 1.258 1.00 0.00 H < ATOM 31 1HA GLY A 4 2.813 -5.100 1.146 1.00 0.00 H < ATOM 32 2HA GLY A 4 1.577 -4.474 0.071 1.00 0.00 H < ATOM 33 N GLY A 5 4.651 -4.835 -1.071 1.00 0.00 N < ATOM 34 CA GLY A 5 5.397 -5.200 -2.270 1.00 0.00 C < ATOM 35 C GLY A 5 5.281 -4.123 -3.340 1.00 0.00 C < ATOM 36 O GLY A 5 5.440 -4.396 -4.530 1.00 0.00 O < ATOM 37 H GLY A 5 5.126 -4.346 -0.326 1.00 0.00 H < ATOM 38 1HA GLY A 5 6.445 -5.352 -2.014 1.00 0.00 H < ATOM 39 2HA GLY A 5 5.020 -6.146 -2.658 1.00 0.00 H < ATOM 40 N GLY A 6 5.002 -2.897 -2.910 1.00 0.00 N < ATOM 41 CA GLY A 6 4.771 -1.794 -3.836 1.00 0.00 C < ATOM 42 C GLY A 6 5.993 -0.890 -3.933 1.00 0.00 C < ATOM 43 O GLY A 6 6.995 -1.249 -4.550 1.00 0.00 O < ATOM 44 H GLY A 6 4.949 -2.724 -1.917 1.00 0.00 H < ATOM 45 1HA GLY A 6 4.529 -2.192 -4.822 1.00 0.00 H < ATOM 46 2HA GLY A 6 3.910 -1.214 -3.503 1.00 0.00 H < ATOM 47 N GLY A 7 5.903 0.285 -3.319 1.00 0.00 N < ATOM 48 CA GLY A 7 6.888 1.338 -3.533 1.00 0.00 C < ATOM 49 C GLY A 7 6.281 2.513 -4.290 1.00 0.00 C < ATOM 50 O GLY A 7 6.927 3.109 -5.152 1.00 0.00 O < ATOM 51 H GLY A 7 5.133 0.452 -2.687 1.00 0.00 H < ATOM 52 1HA GLY A 7 7.272 1.679 -2.572 1.00 0.00 H < ATOM 53 2HA GLY A 7 7.733 0.938 -4.093 1.00 0.00 H < ATOM 54 N GLY A 8 5.037 2.843 -3.962 1.00 0.00 N < ATOM 55 CA GLY A 8 4.294 3.859 -4.697 1.00 0.00 C < ATOM 56 C GLY A 8 3.136 3.242 -5.471 1.00 0.00 C < ATOM 57 O GLY A 8 2.282 3.953 -6.002 1.00 0.00 O < ATOM 58 H GLY A 8 4.594 2.377 -3.182 1.00 0.00 H < ATOM 59 1HA GLY A 8 3.914 4.607 -4.002 1.00 0.00 H < ATOM 60 2HA GLY A 8 4.964 4.372 -5.386 1.00 0.00 H < ATOM 61 N CYS A 9 3.111 1.915 -5.532 1.00 0.00 N < ATOM 62 CA CYS A 9 2.003 1.196 -6.148 1.00 0.00 C < ATOM 63 C CYS A 9 1.821 1.608 -7.604 1.00 0.00 C < ATOM 64 O CYS A 9 2.790 1.708 -8.356 1.00 0.00 O < ATOM 65 CB CYS A 9 0.703 1.455 -5.385 1.00 0.00 C < ATOM 66 SG CYS A 9 0.772 1.003 -3.635 1.00 0.00 S < ATOM 67 H CYS A 9 3.881 1.390 -5.141 1.00 0.00 H < ATOM 68 HA CYS A 9 2.220 0.129 -6.113 1.00 0.00 H < ATOM 69 1HB CYS A 9 0.447 2.512 -5.451 1.00 0.00 H < ATOM 70 2HB CYS A 9 -0.108 0.892 -5.847 1.00 0.00 H < ATOM 71 N GLY A 10 0.574 1.845 -7.995 1.00 0.00 N < ATOM 72 CA GLY A 10 0.256 2.191 -9.376 1.00 0.00 C < ATOM 73 C GLY A 10 -1.170 1.792 -9.730 1.00 0.00 C < ATOM 74 O GLY A 10 -1.898 1.251 -8.898 1.00 0.00 O < ATOM 75 OXT GLY A 10 -1.597 2.005 -10.831 1.00 0.00 O < ATOM 76 H GLY A 10 -0.174 1.783 -7.319 1.00 0.00 H < ATOM 77 1HA GLY A 10 0.385 3.263 -9.520 1.00 0.00 H < ATOM 78 2HA GLY A 10 0.955 1.690 -10.046 1.00 0.00 H --- > HETATM 10 N DAL A 2 0.430 1.906 -0.530 1.00 0.00 N > HETATM 11 CA DAL A 2 1.663 2.208 -1.247 1.00 0.00 C > HETATM 12 C DAL A 2 2.666 1.068 -1.121 1.00 0.00 C > HETATM 13 O DAL A 2 3.657 1.017 -1.850 1.00 0.00 O > HETATM 14 CB DAL A 2 1.368 2.493 -2.712 1.00 0.00 C > HETATM 15 H DAL A 2 -0.250 1.292 -0.956 1.00 0.00 H > HETATM 16 HA DAL A 2 2.108 3.096 -0.797 1.00 0.00 H > HETATM 17 1HB DAL A 2 2.301 2.762 -3.229 1.00 0.00 H > HETATM 18 2HB DAL A 2 0.654 3.326 -2.787 1.00 0.00 H > ATOM 19 N GLY A 3 2.403 0.155 -0.192 1.00 0.00 N > ATOM 20 CA GLY A 3 3.287 -0.982 0.036 1.00 0.00 C > ATOM 21 C GLY A 3 2.550 -2.300 -0.166 1.00 0.00 C > ATOM 22 O GLY A 3 1.605 -2.381 -0.950 1.00 0.00 O > ATOM 23 H GLY A 3 1.570 0.252 0.371 1.00 0.00 H > ATOM 24 1HA GLY A 3 4.134 -0.927 -0.646 1.00 0.00 H > ATOM 25 2HA GLY A 3 3.686 -0.935 1.049 1.00 0.00 H > ATOM 26 N GLY A 4 2.989 -3.332 0.547 1.00 0.00 N > ATOM 27 CA GLY A 4 2.369 -4.648 0.452 1.00 0.00 C > ATOM 28 C GLY A 4 2.784 -5.362 -0.828 1.00 0.00 C > ATOM 29 O GLY A 4 1.980 -6.054 -1.453 1.00 0.00 O > ATOM 30 H GLY A 4 3.773 -3.202 1.170 1.00 0.00 H > ATOM 31 1HA GLY A 4 2.653 -5.248 1.316 1.00 0.00 H > ATOM 32 2HA GLY A 4 1.284 -4.542 0.478 1.00 0.00 H > ATOM 33 N GLY A 5 4.044 -5.190 -1.213 1.00 0.00 N > ATOM 34 CA GLY A 5 4.517 -5.650 -2.513 1.00 0.00 C > ATOM 35 C GLY A 5 4.390 -4.555 -3.565 1.00 0.00 C > ATOM 36 O GLY A 5 4.395 -4.829 -4.765 1.00 0.00 O > ATOM 37 H GLY A 5 4.690 -4.729 -0.589 1.00 0.00 H > ATOM 38 1HA GLY A 5 5.558 -5.962 -2.432 1.00 0.00 H > ATOM 39 2HA GLY A 5 3.943 -6.523 -2.822 1.00 0.00 H > ATOM 40 N GLY A 6 4.276 -3.312 -3.107 1.00 0.00 N > ATOM 41 CA GLY A 6 4.117 -2.176 -4.007 1.00 0.00 C > ATOM 42 C GLY A 6 5.438 -1.446 -4.211 1.00 0.00 C > ATOM 43 O GLY A 6 6.321 -1.927 -4.920 1.00 0.00 O > ATOM 44 H GLY A 6 4.301 -3.151 -2.110 1.00 0.00 H > ATOM 45 1HA GLY A 6 3.737 -2.523 -4.967 1.00 0.00 H > ATOM 46 2HA GLY A 6 3.377 -1.489 -3.597 1.00 0.00 H > ATOM 47 N GLY A 7 5.567 -0.281 -3.584 1.00 0.00 N > ATOM 48 CA GLY A 7 6.680 0.619 -3.861 1.00 0.00 C > ATOM 49 C GLY A 7 6.206 1.878 -4.575 1.00 0.00 C > ATOM 50 O GLY A 7 6.873 2.378 -5.482 1.00 0.00 O > ATOM 51 H GLY A 7 4.877 -0.012 -2.898 1.00 0.00 H > ATOM 52 1HA GLY A 7 7.171 0.889 -2.927 1.00 0.00 H > ATOM 53 2HA GLY A 7 7.420 0.105 -4.475 1.00 0.00 H > ATOM 54 N GLY A 8 5.051 2.387 -4.162 1.00 0.00 N > ATOM 55 CA GLY A 8 4.441 3.538 -4.818 1.00 0.00 C > ATOM 56 C GLY A 8 3.157 3.146 -5.537 1.00 0.00 C > ATOM 57 O GLY A 8 2.378 4.005 -5.949 1.00 0.00 O > ATOM 58 H GLY A 8 4.582 1.966 -3.372 1.00 0.00 H > ATOM 59 1HA GLY A 8 4.228 4.308 -4.077 1.00 0.00 H > ATOM 60 2HA GLY A 8 5.146 3.965 -5.531 1.00 0.00 H > ATOM 61 N CYS A 9 2.941 1.843 -5.684 1.00 0.00 N > ATOM 62 CA CYS A 9 1.690 1.331 -6.229 1.00 0.00 C > ATOM 63 C CYS A 9 1.445 1.858 -7.637 1.00 0.00 C > ATOM 64 O CYS A 9 2.341 1.843 -8.480 1.00 0.00 O > ATOM 65 CB CYS A 9 0.513 1.720 -5.333 1.00 0.00 C > ATOM 66 SG CYS A 9 0.652 1.121 -3.632 1.00 0.00 S > ATOM 67 H CYS A 9 3.663 1.191 -5.411 1.00 0.00 H > ATOM 68 HA CYS A 9 1.750 0.243 -6.270 1.00 0.00 H > ATOM 69 1HB CYS A 9 0.423 2.806 -5.302 1.00 0.00 H > ATOM 70 2HB CYS A 9 -0.411 1.326 -5.755 1.00 0.00 H > ATOM 71 N GLY A 10 0.226 2.324 -7.885 1.00 0.00 N > ATOM 72 CA GLY A 10 -0.156 2.805 -9.208 1.00 0.00 C > ATOM 73 C GLY A 10 -1.623 2.512 -9.498 1.00 0.00 C > ATOM 74 O GLY A 10 -2.327 1.938 -8.667 1.00 0.00 O > ATOM 75 OXT GLY A 10 -2.104 2.841 -10.546 1.00 0.00 O > ATOM 76 H GLY A 10 -0.454 2.346 -7.138 1.00 0.00 H > ATOM 77 1HA GLY A 10 0.024 3.877 -9.271 1.00 0.00 H > ATOM 78 2HA GLY A 10 0.470 2.329 -9.962 1.00 0.00 H 183,193c183,193 < pose -14.1061 1.91361 11.3698 0.00334 0.00636 -0.72908 1.0795 0 0 -3.25456 0 0 0 1.60087 0.5596 -5.8335 0 10.9648 26.927 30.5016 < GLY:NtermProteinFull_1 -0.53291 0.13219 0.40243 3e-05 0 -0.09962 0.49264 0 0 0 0 0 0 0.008 0 0 0 0.79816 0 1.20092 < DALA:C-conjugated_2 -2.28812 0.32772 1.6956 0.00053 0 -0.00241 -1.954 0 0 0 0 0 0 -0.04161 0 0.22361 0 1.32468 -0.13596 -0.84997 < GLY_3 -2.02812 0.18803 1.64298 5e-05 0 -0.16328 0.93563 0 0 0 0 0 0 0.00251 0 -1.31347 0 0.79816 1.33991 1.4024 < GLY_4 -0.64457 0.03991 0.78224 0.00012 0 -0.06619 0.68443 0 0 0 0 0 0 0.53293 0 -0.76704 0 0.79816 2.52639 3.88638 < GLY_5 -0.71861 0.0559 0.69409 8e-05 0 -0.10079 0.79142 0 0 0 0 0 0 0.1081 0 -1.04221 0 0.79816 2.01852 2.60467 < GLY_6 -1.95596 0.07554 1.3585 5e-05 0 -0.10752 0.85048 0 0 0 0 0 0 0.73396 0 -1.18828 0 0.79816 3.07142 3.63636 < GLY_7 -1.16763 0.07145 1.3298 0.00012 0 -0.02667 -0.08203 0 0 0 0 0 0 0.21058 0 -1.10244 0 0.79816 3.89298 3.92431 < GLY_8 -1.77162 0.29862 1.24022 6e-05 0 -0.05128 -0.17477 0 0 0 0 0 0 0.13768 0 -1.1147 0 0.79816 3.00644 2.36881 < CYS:SidechainConjugation_9 -2.52294 0.53662 1.69201 0.00215 0.00636 -0.15792 -0.47554 0 0 0 0 0 0 -0.09129 0.5596 0.47103 0 3.25479 6.2121 9.48695 < GLY:CtermProteinFull_10 -0.47559 0.18763 0.53189 0.00015 0 0.04661 0.01126 0 0 0 0 0 0 0 0 0 0 0.79816 4.99522 6.09532 --- > pose -13.7853 1.72108 11.176 0.00346 0.00632 -0.64928 0.66488 0 0 -3.22315 0 0 0 1.22079 0.50223 -5.57431 0 10.9648 27.3623 30.3897 > GLY:NtermProteinFull_1 -0.49902 0.07918 0.33957 3e-05 0 -0.09167 0.39145 0 0 0 0 0 0 0.0026 0 0 0 0.79816 0 1.02029 > DALA:C-conjugated_2 -2.22885 0.27006 1.68965 0.00071 0 0.0235 -2.0162 0 0 0 0 0 0 -0.05375 0 0.47261 0 1.32468 0.0283 -0.48931 > GLY_3 -1.93183 0.12106 1.55963 6e-05 0 -0.13591 0.85334 0 0 0 0 0 0 0.00046 0 -1.29516 0 0.79816 1.51054 1.48035 > GLY_4 -0.63547 0.04185 0.77468 0.00012 0 -0.06281 0.67684 0 0 0 0 0 0 0.47011 0 -0.75456 0 0.79816 2.54754 3.85646 > GLY_5 -0.71667 0.05952 0.69114 7e-05 0 -0.10111 0.76558 0 0 0 0 0 0 0.01136 0 -1.07696 0 0.79816 2.03255 2.46365 > GLY_6 -1.94543 0.07666 1.35858 5e-05 0 -0.11411 0.85523 0 0 0 0 0 0 0.56686 0 -1.17753 0 0.79816 3.08993 3.5084 > GLY_7 -1.17713 0.07349 1.33827 0.00012 0 -0.01543 -0.09227 0 0 0 0 0 0 0.09186 0 -1.10199 0 0.79816 3.91236 3.82745 > GLY_8 -1.73311 0.26563 1.23821 6e-05 0 -0.04423 -0.29599 0 0 0 0 0 0 0.22758 0 -1.11429 0 0.79816 3.02016 2.36219 > CYS:SidechainConjugation_9 -2.4369 0.53431 1.64408 0.0021 0.00632 -0.15541 -0.48527 0 0 0 0 0 0 -0.09629 0.50223 0.47357 0 3.25479 6.22569 9.46923 > GLY:CtermProteinFull_10 -0.48094 0.19932 0.54219 0.00014 0 0.04789 0.01216 0 0 0 0 0 0 0 0 0 0 0.79816 4.99522 6.11415 201c201 < TOTAL_SCORE: 30.5016 --- > TOTAL_SCORE: 30.3897 203,213c203,213 < TOTAL_WTD: fa_atr: -14.106 fa_rep: 1.914 fa_sol: 11.370 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.729 fa_elec: 1.080 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -3.255 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.601 fa_dun: 0.560 p_aa_pp: -5.834 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 26.927 < RSD_WTD: 1 fa_atr: -0.533 fa_rep: 0.132 fa_sol: 0.402 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.100 fa_elec: 0.493 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.008 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 < RSD_WTD: 2 fa_atr: -2.288 fa_rep: 0.328 fa_sol: 1.696 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.002 fa_elec: -1.954 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.042 fa_dun: 0.000 p_aa_pp: 0.224 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.136 < RSD_WTD: 3 fa_atr: -2.028 fa_rep: 0.188 fa_sol: 1.643 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.163 fa_elec: 0.936 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: -1.313 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.340 < RSD_WTD: 4 fa_atr: -0.645 fa_rep: 0.040 fa_sol: 0.782 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.066 fa_elec: 0.684 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.533 fa_dun: 0.000 p_aa_pp: -0.767 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.526 < RSD_WTD: 5 fa_atr: -0.719 fa_rep: 0.056 fa_sol: 0.694 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.101 fa_elec: 0.791 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.108 fa_dun: 0.000 p_aa_pp: -1.042 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.019 < RSD_WTD: 6 fa_atr: -1.956 fa_rep: 0.076 fa_sol: 1.359 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.108 fa_elec: 0.850 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.734 fa_dun: 0.000 p_aa_pp: -1.188 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.071 < RSD_WTD: 7 fa_atr: -1.168 fa_rep: 0.071 fa_sol: 1.330 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.027 fa_elec: -0.082 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.211 fa_dun: 0.000 p_aa_pp: -1.102 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.893 < RSD_WTD: 8 fa_atr: -1.772 fa_rep: 0.299 fa_sol: 1.240 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.051 fa_elec: -0.175 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.138 fa_dun: 0.000 p_aa_pp: -1.115 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.006 < RSD_WTD: 9 fa_atr: -2.523 fa_rep: 0.537 fa_sol: 1.692 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.158 fa_elec: -0.476 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.091 fa_dun: 0.560 p_aa_pp: 0.471 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 6.212 < RSD_WTD: 10 fa_atr: -0.476 fa_rep: 0.188 fa_sol: 0.532 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.047 fa_elec: 0.011 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.995 --- > TOTAL_WTD: fa_atr: -13.785 fa_rep: 1.721 fa_sol: 11.176 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.649 fa_elec: 0.665 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -3.223 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.221 fa_dun: 0.502 p_aa_pp: -5.574 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 27.362 > RSD_WTD: 1 fa_atr: -0.499 fa_rep: 0.079 fa_sol: 0.340 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.092 fa_elec: 0.391 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 > RSD_WTD: 2 fa_atr: -2.229 fa_rep: 0.270 fa_sol: 1.690 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.024 fa_elec: -2.016 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.054 fa_dun: 0.000 p_aa_pp: 0.473 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.028 > RSD_WTD: 3 fa_atr: -1.932 fa_rep: 0.121 fa_sol: 1.560 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.136 fa_elec: 0.853 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: -1.295 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.511 > RSD_WTD: 4 fa_atr: -0.635 fa_rep: 0.042 fa_sol: 0.775 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.063 fa_elec: 0.677 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.470 fa_dun: 0.000 p_aa_pp: -0.755 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.548 > RSD_WTD: 5 fa_atr: -0.717 fa_rep: 0.060 fa_sol: 0.691 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.101 fa_elec: 0.766 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.011 fa_dun: 0.000 p_aa_pp: -1.077 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.033 > RSD_WTD: 6 fa_atr: -1.945 fa_rep: 0.077 fa_sol: 1.359 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.114 fa_elec: 0.855 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.567 fa_dun: 0.000 p_aa_pp: -1.178 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.090 > RSD_WTD: 7 fa_atr: -1.177 fa_rep: 0.073 fa_sol: 1.338 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.015 fa_elec: -0.092 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.092 fa_dun: 0.000 p_aa_pp: -1.102 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.912 > RSD_WTD: 8 fa_atr: -1.733 fa_rep: 0.266 fa_sol: 1.238 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.044 fa_elec: -0.296 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.228 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.020 > RSD_WTD: 9 fa_atr: -2.437 fa_rep: 0.534 fa_sol: 1.644 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.155 fa_elec: -0.485 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.096 fa_dun: 0.502 p_aa_pp: 0.474 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 6.226 > RSD_WTD: 10 fa_atr: -0.481 fa_rep: 0.199 fa_sol: 0.542 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.048 fa_elec: 0.012 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.995 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0002.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0002.pdb 11,88c11,88 < ATOM 1 N GLY A 1 13.777 -4.906 1.866 1.00 0.00 N < ATOM 2 CA GLY A 1 12.507 -4.796 2.574 1.00 0.00 C < ATOM 3 C GLY A 1 12.629 -3.880 3.785 1.00 0.00 C < ATOM 4 O GLY A 1 13.400 -4.151 4.705 1.00 0.00 O < ATOM 5 1H GLY A 1 13.669 -5.512 1.078 1.00 0.00 H < ATOM 6 2H GLY A 1 14.065 -4.001 1.553 1.00 0.00 H < ATOM 7 3H GLY A 1 14.471 -5.282 2.481 1.00 0.00 H < ATOM 8 1HA GLY A 1 11.746 -4.411 1.896 1.00 0.00 H < ATOM 9 2HA GLY A 1 12.182 -5.786 2.893 1.00 0.00 H < HETATM 10 N DAL A 2 11.863 -2.794 3.778 1.00 0.00 N < HETATM 11 CA DAL A 2 11.816 -1.883 4.916 1.00 0.00 C < HETATM 12 C DAL A 2 10.692 -2.256 5.874 1.00 0.00 C < HETATM 13 O DAL A 2 10.333 -1.479 6.758 1.00 0.00 O < HETATM 14 CB DAL A 2 13.152 -1.876 5.644 1.00 0.00 C < HETATM 15 H DAL A 2 11.299 -2.595 2.964 1.00 0.00 H < HETATM 16 HA DAL A 2 11.614 -0.881 4.538 1.00 0.00 H < HETATM 17 1HB DAL A 2 13.455 -0.838 5.845 1.00 0.00 H < HETATM 18 2HB DAL A 2 13.914 -2.365 5.020 1.00 0.00 H < ATOM 19 N GLY A 3 10.140 -3.451 5.693 1.00 0.00 N < ATOM 20 CA GLY A 3 9.008 -3.901 6.494 1.00 0.00 C < ATOM 21 C GLY A 3 9.388 -4.026 7.964 1.00 0.00 C < ATOM 22 O GLY A 3 10.193 -4.880 8.336 1.00 0.00 O < ATOM 23 H GLY A 3 10.514 -4.064 4.983 1.00 0.00 H < ATOM 24 1HA GLY A 3 8.183 -3.196 6.387 1.00 0.00 H < ATOM 25 2HA GLY A 3 8.658 -4.864 6.122 1.00 0.00 H < ATOM 26 N GLY A 4 8.804 -3.171 8.796 1.00 0.00 N < ATOM 27 CA GLY A 4 9.294 -2.967 10.154 1.00 0.00 C < ATOM 28 C GLY A 4 8.836 -4.088 11.079 1.00 0.00 C < ATOM 29 O GLY A 4 8.814 -3.928 12.299 1.00 0.00 O < ATOM 30 H GLY A 4 7.999 -2.649 8.480 1.00 0.00 H < ATOM 31 1HA GLY A 4 10.383 -2.920 10.145 1.00 0.00 H < ATOM 32 2HA GLY A 4 8.935 -2.010 10.531 1.00 0.00 H < ATOM 33 N GLY A 5 8.471 -5.222 10.491 1.00 0.00 N < ATOM 34 CA GLY A 5 8.303 -6.457 11.247 1.00 0.00 C < ATOM 35 C GLY A 5 9.650 -7.065 11.616 1.00 0.00 C < ATOM 36 O GLY A 5 9.730 -7.950 12.468 1.00 0.00 O < ATOM 37 H GLY A 5 8.306 -5.228 9.494 1.00 0.00 H < ATOM 38 1HA GLY A 5 7.731 -6.255 12.152 1.00 0.00 H < ATOM 39 2HA GLY A 5 7.728 -7.169 10.656 1.00 0.00 H < ATOM 40 N GLY A 6 10.707 -6.585 10.969 1.00 0.00 N < ATOM 41 CA GLY A 6 12.067 -6.930 11.364 1.00 0.00 C < ATOM 42 C GLY A 6 12.883 -7.407 10.169 1.00 0.00 C < ATOM 43 O GLY A 6 12.816 -6.825 9.087 1.00 0.00 O < ATOM 44 H GLY A 6 10.564 -5.966 10.184 1.00 0.00 H < ATOM 45 1HA GLY A 6 12.547 -6.061 11.813 1.00 0.00 H < ATOM 46 2HA GLY A 6 12.039 -7.710 12.125 1.00 0.00 H < ATOM 47 N GLY A 7 13.654 -8.470 10.372 1.00 0.00 N < ATOM 48 CA GLY A 7 14.174 -9.262 9.264 1.00 0.00 C < ATOM 49 C GLY A 7 15.348 -8.563 8.591 1.00 0.00 C < ATOM 50 O GLY A 7 16.502 -8.948 8.778 1.00 0.00 O < ATOM 51 H GLY A 7 13.885 -8.737 11.318 1.00 0.00 H < ATOM 52 1HA GLY A 7 14.489 -10.239 9.631 1.00 0.00 H < ATOM 53 2HA GLY A 7 13.381 -9.433 8.535 1.00 0.00 H < ATOM 54 N GLY A 8 15.047 -7.534 7.806 1.00 0.00 N < ATOM 55 CA GLY A 8 16.072 -6.808 7.067 1.00 0.00 C < ATOM 56 C GLY A 8 16.214 -5.381 7.578 1.00 0.00 C < ATOM 57 O GLY A 8 17.191 -4.696 7.274 1.00 0.00 O < ATOM 58 H GLY A 8 14.082 -7.247 7.720 1.00 0.00 H < ATOM 59 1HA GLY A 8 17.025 -7.329 7.160 1.00 0.00 H < ATOM 60 2HA GLY A 8 15.816 -6.795 6.007 1.00 0.00 H < ATOM 61 N CYS A 9 15.234 -4.937 8.358 1.00 0.00 N < ATOM 62 CA CYS A 9 15.244 -3.586 8.907 1.00 0.00 C < ATOM 63 C CYS A 9 14.283 -3.462 10.082 1.00 0.00 C < ATOM 64 O CYS A 9 13.559 -4.404 10.406 1.00 0.00 O < ATOM 65 CB CYS A 9 14.863 -2.566 7.834 1.00 0.00 C < ATOM 66 SG CYS A 9 13.166 -2.728 7.230 1.00 0.00 S < ATOM 67 H CYS A 9 14.462 -5.551 8.575 1.00 0.00 H < ATOM 68 HA CYS A 9 16.252 -3.362 9.257 1.00 0.00 H < ATOM 69 1HB CYS A 9 14.985 -1.558 8.230 1.00 0.00 H < ATOM 70 2HB CYS A 9 15.535 -2.666 6.981 1.00 0.00 H < ATOM 71 N GLY A 10 14.280 -2.295 10.717 1.00 0.00 N < ATOM 72 CA GLY A 10 13.364 -2.024 11.818 1.00 0.00 C < ATOM 73 C GLY A 10 14.119 -1.625 13.079 1.00 0.00 C < ATOM 74 O GLY A 10 15.349 -1.563 13.084 1.00 0.00 O < ATOM 75 OXT GLY A 10 13.516 -1.366 14.083 1.00 0.00 O < ATOM 76 H GLY A 10 14.931 -1.578 10.430 1.00 0.00 H < ATOM 77 1HA GLY A 10 12.678 -1.227 11.533 1.00 0.00 H < ATOM 78 2HA GLY A 10 12.761 -2.910 12.016 1.00 0.00 H --- > ATOM 1 N GLY A 1 2.685 -15.816 0.250 1.00 0.00 N > ATOM 2 CA GLY A 1 3.812 -16.628 -0.194 1.00 0.00 C > ATOM 3 C GLY A 1 5.085 -16.263 0.559 1.00 0.00 C > ATOM 4 O GLY A 1 5.283 -16.680 1.700 1.00 0.00 O > ATOM 5 1H GLY A 1 1.865 -16.076 -0.259 1.00 0.00 H > ATOM 6 2H GLY A 1 2.532 -15.965 1.227 1.00 0.00 H > ATOM 7 3H GLY A 1 2.886 -14.850 0.089 1.00 0.00 H > ATOM 8 1HA GLY A 1 3.584 -17.682 -0.041 1.00 0.00 H > ATOM 9 2HA GLY A 1 3.964 -16.484 -1.264 1.00 0.00 H > HETATM 10 N DAL A 2 5.945 -15.483 -0.086 1.00 0.00 N > HETATM 11 CA DAL A 2 7.191 -15.043 0.529 1.00 0.00 C > HETATM 12 C DAL A 2 8.076 -16.229 0.889 1.00 0.00 C > HETATM 13 O DAL A 2 8.814 -16.189 1.874 1.00 0.00 O > HETATM 14 CB DAL A 2 7.934 -14.092 -0.398 1.00 0.00 C > HETATM 15 H DAL A 2 5.730 -15.186 -1.028 1.00 0.00 H > HETATM 16 HA DAL A 2 6.946 -14.517 1.452 1.00 0.00 H > HETATM 17 1HB DAL A 2 8.928 -13.875 0.019 1.00 0.00 H > HETATM 18 2HB DAL A 2 7.365 -13.155 -0.495 1.00 0.00 H > ATOM 19 N GLY A 3 7.998 -17.285 0.086 1.00 0.00 N > ATOM 20 CA GLY A 3 8.805 -18.478 0.309 1.00 0.00 C > ATOM 21 C GLY A 3 9.864 -18.638 -0.775 1.00 0.00 C > ATOM 22 O GLY A 3 10.501 -19.685 -0.884 1.00 0.00 O > ATOM 23 H GLY A 3 7.364 -17.259 -0.699 1.00 0.00 H > ATOM 24 1HA GLY A 3 9.286 -18.416 1.285 1.00 0.00 H > ATOM 25 2HA GLY A 3 8.160 -19.356 0.324 1.00 0.00 H > ATOM 26 N GLY A 4 10.046 -17.593 -1.575 1.00 0.00 N > ATOM 27 CA GLY A 4 10.989 -17.634 -2.686 1.00 0.00 C > ATOM 28 C GLY A 4 12.415 -17.389 -2.208 1.00 0.00 C > ATOM 29 O GLY A 4 12.631 -16.842 -1.126 1.00 0.00 O > ATOM 30 H GLY A 4 9.517 -16.749 -1.410 1.00 0.00 H > ATOM 31 1HA GLY A 4 10.929 -18.604 -3.179 1.00 0.00 H > ATOM 32 2HA GLY A 4 10.715 -16.881 -3.425 1.00 0.00 H > ATOM 33 N GLY A 5 13.384 -17.798 -3.019 1.00 0.00 N > ATOM 34 CA GLY A 5 14.791 -17.609 -2.687 1.00 0.00 C > ATOM 35 C GLY A 5 15.271 -16.220 -3.087 1.00 0.00 C > ATOM 36 O GLY A 5 14.526 -15.444 -3.686 1.00 0.00 O > ATOM 37 H GLY A 5 13.140 -18.250 -3.888 1.00 0.00 H > ATOM 38 1HA GLY A 5 14.935 -17.753 -1.616 1.00 0.00 H > ATOM 39 2HA GLY A 5 15.390 -18.365 -3.195 1.00 0.00 H > ATOM 40 N GLY A 6 16.519 -15.911 -2.752 1.00 0.00 N > ATOM 41 CA GLY A 6 17.119 -14.636 -3.125 1.00 0.00 C > ATOM 42 C GLY A 6 16.312 -13.466 -2.576 1.00 0.00 C > ATOM 43 O GLY A 6 15.838 -13.505 -1.441 1.00 0.00 O > ATOM 44 H GLY A 6 17.066 -16.577 -2.226 1.00 0.00 H > ATOM 45 1HA GLY A 6 18.139 -14.589 -2.746 1.00 0.00 H > ATOM 46 2HA GLY A 6 17.177 -14.564 -4.211 1.00 0.00 H > ATOM 47 N GLY A 7 16.160 -12.426 -3.389 1.00 0.00 N > ATOM 48 CA GLY A 7 15.259 -11.326 -3.065 1.00 0.00 C > ATOM 49 C GLY A 7 13.899 -11.515 -3.724 1.00 0.00 C > ATOM 50 O GLY A 7 13.016 -10.666 -3.602 1.00 0.00 O > ATOM 51 H GLY A 7 16.681 -12.396 -4.253 1.00 0.00 H > ATOM 52 1HA GLY A 7 15.137 -11.262 -1.984 1.00 0.00 H > ATOM 53 2HA GLY A 7 15.700 -10.385 -3.394 1.00 0.00 H > ATOM 54 N GLY A 8 13.736 -12.633 -4.424 1.00 0.00 N > ATOM 55 CA GLY A 8 12.793 -12.712 -5.533 1.00 0.00 C > ATOM 56 C GLY A 8 11.414 -13.144 -5.053 1.00 0.00 C > ATOM 57 O GLY A 8 10.881 -14.160 -5.499 1.00 0.00 O > ATOM 58 H GLY A 8 14.280 -13.448 -4.181 1.00 0.00 H > ATOM 59 1HA GLY A 8 12.725 -11.741 -6.022 1.00 0.00 H > ATOM 60 2HA GLY A 8 13.163 -13.420 -6.274 1.00 0.00 H > ATOM 61 N CYS A 9 10.840 -12.366 -4.141 1.00 0.00 N > ATOM 62 CA CYS A 9 9.575 -12.728 -3.513 1.00 0.00 C > ATOM 63 C CYS A 9 9.013 -11.569 -2.699 1.00 0.00 C > ATOM 64 O CYS A 9 9.750 -10.872 -2.002 1.00 0.00 O > ATOM 65 CB CYS A 9 9.754 -13.943 -2.602 1.00 0.00 C > ATOM 66 SG CYS A 9 8.201 -14.702 -2.070 1.00 0.00 S > ATOM 67 H CYS A 9 11.291 -11.503 -3.877 1.00 0.00 H > ATOM 68 HA CYS A 9 8.860 -12.982 -4.295 1.00 0.00 H > ATOM 69 1HB CYS A 9 10.341 -14.702 -3.120 1.00 0.00 H > ATOM 70 2HB CYS A 9 10.310 -13.651 -1.712 1.00 0.00 H > ATOM 71 N GLY A 10 7.703 -11.368 -2.792 1.00 0.00 N > ATOM 72 CA GLY A 10 7.076 -10.152 -2.286 1.00 0.00 C > ATOM 73 C GLY A 10 6.357 -10.410 -0.968 1.00 0.00 C > ATOM 74 O GLY A 10 6.353 -11.532 -0.462 1.00 0.00 O > ATOM 75 OXT GLY A 10 5.785 -9.514 -0.411 1.00 0.00 O > ATOM 76 H GLY A 10 7.126 -12.076 -3.224 1.00 0.00 H > ATOM 77 1HA GLY A 10 7.836 -9.383 -2.146 1.00 0.00 H > ATOM 78 2HA GLY A 10 6.368 -9.774 -3.023 1.00 0.00 H 183,193c183,193 < pose -14.3357 4.88867 14.157 0.00394 0.03885 -0.73636 -2.52361 0 -4.20097 0 0 0 0 4.77996 0.03739 -4.02279 0 10.9648 21.9815 31.0327 < GLY:NtermProteinFull_1 -1.02503 0.77455 1.00576 3e-05 0 -0.08161 0.10212 0 0 0 0 0 0 0.10039 0 0 0 0.79816 0 1.67438 < DALA:C-conjugated_2 -1.0642 0.82965 0.94145 0.00028 0 -0.14433 -0.80107 0 0 0 0 0 0 0.06037 0 1.95089 0 1.32468 1.4006 4.49833 < GLY_3 -1.9745 0.67124 2.09445 3e-05 0 -0.09567 0.16838 0 0 0 0 0 0 1.17143 0 -0.88112 0 0.79816 2.8569 4.80931 < GLY_4 -1.37887 0.16586 1.12862 7e-05 0 -0.06037 0.40244 0 0 0 0 0 0 1.09018 0 -0.97081 0 0.79816 3.0264 4.20168 < GLY_5 -0.80052 0.52958 0.98229 6e-05 0 -0.00808 -0.12337 0 0 0 0 0 0 0.49014 0 -0.8925 0 0.79816 2.58217 3.55795 < GLY_6 -2.33139 0.51157 2.84223 3e-05 0 -0.02087 -1.36359 0 0 0 0 0 0 1.8347 0 -1.10796 0 0.79816 3.23814 4.40103 < GLY_7 -0.57134 0.03641 0.78197 0.00013 0 -0.05076 0.38981 0 0 0 0 0 0 0.02658 0 -0.60599 0 0.79816 4.24767 5.05266 < GLY_8 -1.05487 0.19899 1.12048 6e-05 0 -0.00766 -1.1016 0 0 0 0 0 0 0.00081 0 -1.11189 0 0.79816 3.34269 2.18517 < CYS:SidechainConjugation_9 -3.46999 1.12681 2.90521 0.00309 0.03885 -0.20837 -0.03278 0 0 0 0 0 0 0.00536 0.03739 -0.40342 0 3.25479 1.304 4.56094 < GLY:CtermProteinFull_10 -0.66496 0.04401 0.35455 0.00014 0 -0.05865 -0.16397 0 0 0 0 0 0 0 0 0 0 0.79816 -0.01709 0.29219 --- > pose -12.7676 1.91125 11.941 0.00317 0.02406 -0.39977 -4.21389 0 -4.20026 0 0 0 0 5.67734 0.36375 -6.7916 0 10.9648 15.6966 18.2088 > GLY:NtermProteinFull_1 -0.66465 0.16456 0.56707 7e-05 0 -0.10428 0.29917 0 0 0 0 0 0 0.00545 0 0 0 0.79816 0 1.06554 > DALA:C-conjugated_2 -1.42636 0.26176 1.10986 0.00022 0 -0.0345 -0.9544 0 -0.65504 0 0 0 0 -0.05979 0 -0.30897 0 1.32468 -0.33676 -1.07929 > GLY_3 -1.15952 0.26233 0.96147 6e-05 0 -0.09819 0.21862 0 0 0 0 0 0 0.03435 0 -1.11435 0 0.79816 0.85537 0.7583 > GLY_4 -1.66712 0.17656 1.40329 9e-05 0 -0.16165 0.03053 0 0 0 0 0 0 0.00285 0 -1.10768 0 0.79816 2.42185 1.89689 > GLY_5 -1.12414 0.04219 1.61146 0.00012 0 -0.00925 -0.8383 0 0 0 0 0 0 0.03795 0 -1.15321 0 0.79816 2.45081 1.8158 > GLY_6 -0.68665 0.10699 0.89473 3e-05 0 -0.15553 0.68117 0 0 0 0 0 0 0.4255 0 -0.962 0 0.79816 2.58023 3.68262 > GLY_7 -0.95644 0.12567 1.19063 5e-05 0 0.1043 -0.38912 0 0 0 0 0 0 3.97416 0 -1.10338 0 0.79816 2.23387 5.9779 > GLY_8 -1.23722 0.14396 1.37865 0.00015 0 -0.04075 -0.85348 0 0 0 0 0 0 0.16621 0 -0.63943 0 0.79816 2.81163 2.52787 > CYS:SidechainConjugation_9 -2.99955 0.55124 1.84064 0.00225 0.02406 -0.00152 -0.54178 0 0 0 0 0 0 1.09067 0.36375 -0.40257 0 3.25479 2.30826 5.49025 > GLY:CtermProteinFull_10 -0.84594 0.07599 0.98318 0.00014 0 0.10159 -1.8663 0 -0.65504 0 0 0 0 0 0 0 0 0.79816 0.37136 -1.03687 201c201 < TOTAL_SCORE: 31.0327 --- > TOTAL_SCORE: 18.2088 203,213c203,213 < TOTAL_WTD: fa_atr: -14.336 fa_rep: 4.889 fa_sol: 14.157 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.039 lk_ball_wtd: -0.736 fa_elec: -2.524 pro_close: 0.000 hbond_sr_bb: -4.201 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 4.780 fa_dun: 0.037 p_aa_pp: -4.023 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 21.981 < RSD_WTD: 1 fa_atr: -1.025 fa_rep: 0.775 fa_sol: 1.006 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.082 fa_elec: 0.102 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.100 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 < RSD_WTD: 2 fa_atr: -1.064 fa_rep: 0.830 fa_sol: 0.941 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.144 fa_elec: -0.801 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.060 fa_dun: 0.000 p_aa_pp: 1.951 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 1.401 < RSD_WTD: 3 fa_atr: -1.974 fa_rep: 0.671 fa_sol: 2.094 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.096 fa_elec: 0.168 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.171 fa_dun: 0.000 p_aa_pp: -0.881 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.857 < RSD_WTD: 4 fa_atr: -1.379 fa_rep: 0.166 fa_sol: 1.129 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.060 fa_elec: 0.402 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.090 fa_dun: 0.000 p_aa_pp: -0.971 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.026 < RSD_WTD: 5 fa_atr: -0.801 fa_rep: 0.530 fa_sol: 0.982 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.008 fa_elec: -0.123 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.490 fa_dun: 0.000 p_aa_pp: -0.892 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.582 < RSD_WTD: 6 fa_atr: -2.331 fa_rep: 0.512 fa_sol: 2.842 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.021 fa_elec: -1.364 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.835 fa_dun: 0.000 p_aa_pp: -1.108 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.238 < RSD_WTD: 7 fa_atr: -0.571 fa_rep: 0.036 fa_sol: 0.782 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.051 fa_elec: 0.390 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.027 fa_dun: 0.000 p_aa_pp: -0.606 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.248 < RSD_WTD: 8 fa_atr: -1.055 fa_rep: 0.199 fa_sol: 1.120 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.008 fa_elec: -1.102 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.001 fa_dun: 0.000 p_aa_pp: -1.112 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.343 < RSD_WTD: 9 fa_atr: -3.470 fa_rep: 1.127 fa_sol: 2.905 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.039 lk_ball_wtd: -0.208 fa_elec: -0.033 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.005 fa_dun: 0.037 p_aa_pp: -0.403 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.304 < RSD_WTD: 10 fa_atr: -0.665 fa_rep: 0.044 fa_sol: 0.355 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.059 fa_elec: -0.164 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.017 --- > TOTAL_WTD: fa_atr: -12.768 fa_rep: 1.911 fa_sol: 11.941 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.024 lk_ball_wtd: -0.400 fa_elec: -4.214 pro_close: 0.000 hbond_sr_bb: -4.200 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 5.677 fa_dun: 0.364 p_aa_pp: -6.792 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 15.697 > RSD_WTD: 1 fa_atr: -0.665 fa_rep: 0.165 fa_sol: 0.567 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.104 fa_elec: 0.299 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.005 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 > RSD_WTD: 2 fa_atr: -1.426 fa_rep: 0.262 fa_sol: 1.110 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.034 fa_elec: -0.954 pro_close: 0.000 hbond_sr_bb: -0.655 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.060 fa_dun: 0.000 p_aa_pp: -0.309 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.337 > RSD_WTD: 3 fa_atr: -1.160 fa_rep: 0.262 fa_sol: 0.961 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.098 fa_elec: 0.219 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.034 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.855 > RSD_WTD: 4 fa_atr: -1.667 fa_rep: 0.177 fa_sol: 1.403 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.162 fa_elec: 0.031 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: -1.108 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.422 > RSD_WTD: 5 fa_atr: -1.124 fa_rep: 0.042 fa_sol: 1.611 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.009 fa_elec: -0.838 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.038 fa_dun: 0.000 p_aa_pp: -1.153 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.451 > RSD_WTD: 6 fa_atr: -0.687 fa_rep: 0.107 fa_sol: 0.895 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.156 fa_elec: 0.681 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.425 fa_dun: 0.000 p_aa_pp: -0.962 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.580 > RSD_WTD: 7 fa_atr: -0.956 fa_rep: 0.126 fa_sol: 1.191 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.104 fa_elec: -0.389 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.974 fa_dun: 0.000 p_aa_pp: -1.103 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.234 > RSD_WTD: 8 fa_atr: -1.237 fa_rep: 0.144 fa_sol: 1.379 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.041 fa_elec: -0.853 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.166 fa_dun: 0.000 p_aa_pp: -0.639 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.812 > RSD_WTD: 9 fa_atr: -3.000 fa_rep: 0.551 fa_sol: 1.841 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.024 lk_ball_wtd: -0.002 fa_elec: -0.542 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.091 fa_dun: 0.364 p_aa_pp: -0.403 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.308 > RSD_WTD: 10 fa_atr: -0.846 fa_rep: 0.076 fa_sol: 0.983 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.102 fa_elec: -1.866 pro_close: 0.000 hbond_sr_bb: -0.655 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.371 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0003.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0003.pdb 11,88c11,88 < ATOM 1 N GLY A 1 5.149 14.104 3.023 1.00 0.00 N < ATOM 2 CA GLY A 1 6.174 13.433 2.232 1.00 0.00 C < ATOM 3 C GLY A 1 6.601 14.287 1.046 1.00 0.00 C < ATOM 4 O GLY A 1 7.419 15.196 1.185 1.00 0.00 O < ATOM 5 1H GLY A 1 4.888 13.523 3.793 1.00 0.00 H < ATOM 6 2H GLY A 1 5.508 14.972 3.367 1.00 0.00 H < ATOM 7 3H GLY A 1 4.347 14.279 2.451 1.00 0.00 H < ATOM 8 1HA GLY A 1 7.038 13.221 2.862 1.00 0.00 H < ATOM 9 2HA GLY A 1 5.791 12.476 1.878 1.00 0.00 H < HETATM 10 N DAL A 2 6.043 13.989 -0.123 1.00 0.00 N < HETATM 11 CA DAL A 2 6.152 14.878 -1.273 1.00 0.00 C < HETATM 12 C DAL A 2 7.609 15.118 -1.648 1.00 0.00 C < HETATM 13 O DAL A 2 7.984 16.222 -2.043 1.00 0.00 O < HETATM 14 CB DAL A 2 5.388 14.306 -2.459 1.00 0.00 C < HETATM 15 H DAL A 2 5.530 13.124 -0.216 1.00 0.00 H < HETATM 16 HA DAL A 2 5.714 15.839 -1.001 1.00 0.00 H < HETATM 17 1HB DAL A 2 4.411 13.933 -2.120 1.00 0.00 H < HETATM 18 2HB DAL A 2 5.963 13.479 -2.901 1.00 0.00 H < ATOM 19 N GLY A 3 8.426 14.079 -1.521 1.00 0.00 N < ATOM 20 CA GLY A 3 9.829 14.156 -1.910 1.00 0.00 C < ATOM 21 C GLY A 3 10.741 14.132 -0.690 1.00 0.00 C < ATOM 22 O GLY A 3 11.955 13.966 -0.813 1.00 0.00 O < ATOM 23 H GLY A 3 8.067 13.213 -1.145 1.00 0.00 H < ATOM 24 1HA GLY A 3 10.071 13.320 -2.566 1.00 0.00 H < ATOM 25 2HA GLY A 3 10.000 15.070 -2.478 1.00 0.00 H < ATOM 26 N GLY A 4 10.150 14.298 0.488 1.00 0.00 N < ATOM 27 CA GLY A 4 10.730 13.772 1.718 1.00 0.00 C < ATOM 28 C GLY A 4 10.111 12.430 2.089 1.00 0.00 C < ATOM 29 O GLY A 4 10.401 11.874 3.148 1.00 0.00 O < ATOM 30 H GLY A 4 9.276 14.802 0.533 1.00 0.00 H < ATOM 31 1HA GLY A 4 11.807 13.657 1.593 1.00 0.00 H < ATOM 32 2HA GLY A 4 10.575 14.484 2.528 1.00 0.00 H < ATOM 33 N GLY A 5 9.257 11.915 1.211 1.00 0.00 N < ATOM 34 CA GLY A 5 8.514 10.693 1.491 1.00 0.00 C < ATOM 35 C GLY A 5 7.424 10.460 0.453 1.00 0.00 C < ATOM 36 O GLY A 5 7.232 11.273 -0.452 1.00 0.00 O < ATOM 37 H GLY A 5 9.120 12.382 0.326 1.00 0.00 H < ATOM 38 1HA GLY A 5 9.198 9.845 1.502 1.00 0.00 H < ATOM 39 2HA GLY A 5 8.068 10.758 2.483 1.00 0.00 H < ATOM 40 N GLY A 6 6.712 9.347 0.588 1.00 0.00 N < ATOM 41 CA GLY A 6 5.688 8.970 -0.378 1.00 0.00 C < ATOM 42 C GLY A 6 6.301 8.281 -1.590 1.00 0.00 C < ATOM 43 O GLY A 6 7.449 7.837 -1.550 1.00 0.00 O < ATOM 44 H GLY A 6 6.885 8.746 1.382 1.00 0.00 H < ATOM 45 1HA GLY A 6 4.967 8.305 0.097 1.00 0.00 H < ATOM 46 2HA GLY A 6 5.143 9.858 -0.697 1.00 0.00 H < ATOM 47 N GLY A 7 5.530 8.193 -2.669 1.00 0.00 N < ATOM 48 CA GLY A 7 6.018 7.618 -3.916 1.00 0.00 C < ATOM 49 C GLY A 7 6.528 8.700 -4.859 1.00 0.00 C < ATOM 50 O GLY A 7 6.874 8.422 -6.008 1.00 0.00 O < ATOM 51 H GLY A 7 4.580 8.535 -2.623 1.00 0.00 H < ATOM 52 1HA GLY A 7 6.819 6.911 -3.701 1.00 0.00 H < ATOM 53 2HA GLY A 7 5.216 7.058 -4.397 1.00 0.00 H < ATOM 54 N GLY A 8 6.571 9.934 -4.369 1.00 0.00 N < ATOM 55 CA GLY A 8 6.946 11.074 -5.195 1.00 0.00 C < ATOM 56 C GLY A 8 5.729 11.912 -5.564 1.00 0.00 C < ATOM 57 O GLY A 8 4.604 11.413 -5.588 1.00 0.00 O < ATOM 58 H GLY A 8 6.337 10.085 -3.398 1.00 0.00 H < ATOM 59 1HA GLY A 8 7.668 11.690 -4.659 1.00 0.00 H < ATOM 60 2HA GLY A 8 7.437 10.721 -6.102 1.00 0.00 H < ATOM 61 N CYS A 9 5.961 13.189 -5.850 1.00 0.00 N < ATOM 62 CA CYS A 9 4.884 14.096 -6.231 1.00 0.00 C < ATOM 63 C CYS A 9 5.428 15.328 -6.944 1.00 0.00 C < ATOM 64 O CYS A 9 6.639 15.542 -6.996 1.00 0.00 O < ATOM 65 CB CYS A 9 4.090 14.535 -5.000 1.00 0.00 C < ATOM 66 SG CYS A 9 5.058 15.470 -3.792 1.00 0.00 S < ATOM 67 H CYS A 9 6.906 13.540 -5.803 1.00 0.00 H < ATOM 68 HA CYS A 9 4.212 13.570 -6.909 1.00 0.00 H < ATOM 69 1HB CYS A 9 3.249 15.155 -5.312 1.00 0.00 H < ATOM 70 2HB CYS A 9 3.682 13.658 -4.499 1.00 0.00 H < ATOM 71 N GLY A 10 4.526 16.135 -7.491 1.00 0.00 N < ATOM 72 CA GLY A 10 4.909 17.383 -8.140 1.00 0.00 C < ATOM 73 C GLY A 10 3.734 17.995 -8.893 1.00 0.00 C < ATOM 74 O GLY A 10 2.635 17.441 -8.903 1.00 0.00 O < ATOM 75 OXT GLY A 10 3.875 19.028 -9.487 1.00 0.00 O < ATOM 76 H GLY A 10 3.550 15.877 -7.457 1.00 0.00 H < ATOM 77 1HA GLY A 10 5.271 18.087 -7.390 1.00 0.00 H < ATOM 78 2HA GLY A 10 5.731 17.197 -8.830 1.00 0.00 H --- > ATOM 1 N GLY A 1 -0.635 -3.830 -1.562 1.00 0.00 N > ATOM 2 CA GLY A 1 -0.022 -4.429 -0.383 1.00 0.00 C > ATOM 3 C GLY A 1 1.352 -3.830 -0.112 1.00 0.00 C > ATOM 4 O GLY A 1 1.493 -2.616 0.035 1.00 0.00 O > ATOM 5 1H GLY A 1 -1.534 -4.240 -1.716 1.00 0.00 H > ATOM 6 2H GLY A 1 -0.739 -2.845 -1.421 1.00 0.00 H > ATOM 7 3H GLY A 1 -0.054 -3.992 -2.360 1.00 0.00 H > ATOM 8 1HA GLY A 1 -0.667 -4.273 0.481 1.00 0.00 H > ATOM 9 2HA GLY A 1 0.068 -5.505 -0.527 1.00 0.00 H > HETATM 10 N DAL A 2 2.364 -4.689 -0.047 1.00 0.00 N > HETATM 11 CA DAL A 2 3.730 -4.245 0.201 1.00 0.00 C > HETATM 12 C DAL A 2 3.842 -3.530 1.542 1.00 0.00 C > HETATM 13 O DAL A 2 4.613 -2.582 1.688 1.00 0.00 O > HETATM 14 CB DAL A 2 4.688 -5.427 0.151 1.00 0.00 C > HETATM 15 H DAL A 2 2.182 -5.674 -0.173 1.00 0.00 H > HETATM 16 HA DAL A 2 4.004 -3.536 -0.579 1.00 0.00 H > HETATM 17 1HB DAL A 2 5.705 -5.086 0.394 1.00 0.00 H > HETATM 18 2HB DAL A 2 4.680 -5.863 -0.859 1.00 0.00 H > ATOM 19 N GLY A 3 3.068 -3.991 2.519 1.00 0.00 N > ATOM 20 CA GLY A 3 3.107 -3.421 3.860 1.00 0.00 C > ATOM 21 C GLY A 3 4.043 -4.209 4.767 1.00 0.00 C > ATOM 22 O GLY A 3 4.041 -4.028 5.985 1.00 0.00 O > ATOM 23 H GLY A 3 2.437 -4.756 2.327 1.00 0.00 H > ATOM 24 1HA GLY A 3 3.435 -2.383 3.805 1.00 0.00 H > ATOM 25 2HA GLY A 3 2.102 -3.418 4.283 1.00 0.00 H > ATOM 26 N GLY A 4 4.843 -5.083 4.166 1.00 0.00 N > ATOM 27 CA GLY A 4 6.026 -5.619 4.828 1.00 0.00 C > ATOM 28 C GLY A 4 5.669 -6.792 5.732 1.00 0.00 C > ATOM 29 O GLY A 4 6.020 -7.937 5.448 1.00 0.00 O > ATOM 30 H GLY A 4 4.625 -5.385 3.227 1.00 0.00 H > ATOM 31 1HA GLY A 4 6.748 -5.941 4.078 1.00 0.00 H > ATOM 32 2HA GLY A 4 6.502 -4.834 5.416 1.00 0.00 H > ATOM 33 N GLY A 5 4.968 -6.500 6.822 1.00 0.00 N > ATOM 34 CA GLY A 5 4.659 -7.509 7.828 1.00 0.00 C > ATOM 35 C GLY A 5 3.391 -8.273 7.470 1.00 0.00 C > ATOM 36 O GLY A 5 2.962 -8.277 6.317 1.00 0.00 O > ATOM 37 H GLY A 5 4.640 -5.554 6.958 1.00 0.00 H > ATOM 38 1HA GLY A 5 5.494 -8.203 7.915 1.00 0.00 H > ATOM 39 2HA GLY A 5 4.537 -7.030 8.799 1.00 0.00 H > ATOM 40 N GLY A 6 2.795 -8.920 8.466 1.00 0.00 N > ATOM 41 CA GLY A 6 1.415 -9.380 8.364 1.00 0.00 C > ATOM 42 C GLY A 6 1.326 -10.684 7.582 1.00 0.00 C > ATOM 43 O GLY A 6 0.327 -11.399 7.659 1.00 0.00 O > ATOM 44 H GLY A 6 3.311 -9.097 9.317 1.00 0.00 H > ATOM 45 1HA GLY A 6 1.004 -9.522 9.363 1.00 0.00 H > ATOM 46 2HA GLY A 6 0.812 -8.616 7.874 1.00 0.00 H > ATOM 47 N GLY A 7 2.377 -10.989 6.828 1.00 0.00 N > ATOM 48 CA GLY A 7 2.319 -12.041 5.821 1.00 0.00 C > ATOM 49 C GLY A 7 1.599 -11.564 4.566 1.00 0.00 C > ATOM 50 O GLY A 7 1.201 -12.367 3.723 1.00 0.00 O > ATOM 51 H GLY A 7 3.239 -10.478 6.957 1.00 0.00 H > ATOM 52 1HA GLY A 7 3.330 -12.358 5.567 1.00 0.00 H > ATOM 53 2HA GLY A 7 1.804 -12.910 6.232 1.00 0.00 H > ATOM 54 N GLY A 8 1.435 -10.250 4.448 1.00 0.00 N > ATOM 55 CA GLY A 8 0.658 -9.670 3.360 1.00 0.00 C > ATOM 56 C GLY A 8 1.434 -9.706 2.049 1.00 0.00 C > ATOM 57 O GLY A 8 0.882 -10.038 1.000 1.00 0.00 O > ATOM 58 H GLY A 8 1.859 -9.638 5.130 1.00 0.00 H > ATOM 59 1HA GLY A 8 -0.278 -10.218 3.248 1.00 0.00 H > ATOM 60 2HA GLY A 8 0.400 -8.640 3.605 1.00 0.00 H > ATOM 61 N CYS A 9 2.715 -9.363 2.116 1.00 0.00 N > ATOM 62 CA CYS A 9 3.596 -9.460 0.958 1.00 0.00 C > ATOM 63 C CYS A 9 4.990 -9.921 1.364 1.00 0.00 C > ATOM 64 O CYS A 9 5.969 -9.656 0.666 1.00 0.00 O > ATOM 65 CB CYS A 9 3.698 -8.112 0.246 1.00 0.00 C > ATOM 66 SG CYS A 9 4.313 -6.769 1.290 1.00 0.00 S > ATOM 67 H CYS A 9 3.089 -9.027 2.992 1.00 0.00 H > ATOM 68 HA CYS A 9 3.177 -10.189 0.265 1.00 0.00 H > ATOM 69 1HB CYS A 9 4.364 -8.203 -0.613 1.00 0.00 H > ATOM 70 2HB CYS A 9 2.717 -7.824 -0.131 1.00 0.00 H > ATOM 71 N GLY A 10 5.074 -10.612 2.495 1.00 0.00 N > ATOM 72 CA GLY A 10 6.356 -11.053 3.031 1.00 0.00 C > ATOM 73 C GLY A 10 6.249 -12.445 3.642 1.00 0.00 C > ATOM 74 O GLY A 10 5.178 -13.052 3.642 1.00 0.00 O > ATOM 75 OXT GLY A 10 7.215 -12.961 4.131 1.00 0.00 O > ATOM 76 H GLY A 10 4.227 -10.838 2.997 1.00 0.00 H > ATOM 77 1HA GLY A 10 7.101 -11.058 2.236 1.00 0.00 H > ATOM 78 2HA GLY A 10 6.697 -10.346 3.787 1.00 0.00 H 183,193c183,193 < pose -13.5947 1.16819 12.121 0.00391 0.04022 -1.21407 -1.94921 0 -2.81193 0 0 0 0 4.8833 0.05344 -7.78388 0 10.9648 13.1197 15.0007 < GLY:NtermProteinFull_1 -2.27198 0.20802 1.71765 8e-05 0 -0.31777 -0.50799 0 0 0 0 0 0 0.85768 0 0 0 0.79816 0 0.48385 < DALA:C-conjugated_2 -1.90419 0.15123 1.62126 0.00023 0 -0.16619 0.0697 0 0 0 0 0 0 -0.04466 0 -0.36714 0 1.32468 -0.26876 0.41616 < GLY_3 -1.57559 0.22186 1.60735 6e-05 0 -0.00062 0.10924 0 0 0 0 0 0 3.69776 0 -1.11404 0 0.79816 0.89487 4.63905 < GLY_4 -1.31532 0.05316 1.21822 5e-05 0 -0.19597 -0.41471 0 0 0 0 0 0 0.14218 0 -1.10676 0 0.79816 2.05905 1.23805 < GLY_5 -2.50215 0.12779 2.7358 0.00014 0 -0.10543 -1.31752 0 0 0 0 0 0 0.0618 0 -1.28046 0 0.79816 2.30012 0.81824 < GLY_6 -0.79689 0.09702 0.84492 0.0001 0 -0.09675 0.25953 0 0 0 0 0 0 0.05345 0 -1.11466 0 0.79816 2.62598 2.67086 < GLY_7 -0.43077 0.05175 0.57518 5e-05 0 -0.0352 0.19404 0 0 0 0 0 0 0.11071 0 -1.1043 0 0.79816 2.12692 2.28656 < GLY_8 -1.19436 0.13494 0.85708 7e-05 0 -0.10466 0.18395 0 0 0 0 0 0 0.00202 0 -1.33064 0 0.79816 2.22318 1.56976 < CYS:SidechainConjugation_9 -1.29874 0.108 0.73364 0.00299 0.04022 -0.15583 -0.30195 0 0 0 0 0 0 0.00235 0.05344 -0.36589 0 3.25479 1.23792 3.31095 < GLY:CtermProteinFull_10 -0.30469 0.01441 0.20995 0.00015 0 -0.03565 -0.22352 0 0 0 0 0 0 0 0 0 0 0.79816 -0.07963 0.37919 --- > pose -13.2481 2.69954 13.1196 0.00566 0.04774 -0.56566 -1.63649 0 -3.13239 0 0 0 0 4.68238 0.29843 -6.06886 0 10.9648 17.3516 24.5182 > GLY:NtermProteinFull_1 -0.70495 0.1479 0.51397 3e-05 0 -0.08401 0.43722 0 0 0 0 0 0 0.00026 0 0 0 0.79816 0 1.10858 > DALA:C-conjugated_2 -1.16412 0.24104 0.87016 0.00022 0 -0.12536 0.67144 0 0 0 0 0 0 -0.06309 0 -0.35159 0 1.32468 -0.30957 1.0938 > GLY_3 -1.38347 0.38785 1.27714 6e-05 0 -0.04909 -0.59111 0 0 0 0 0 0 1.7341 0 -1.10426 0 0.79816 0.74311 1.81249 > GLY_4 -1.49978 0.2328 1.55996 0.00014 0 -0.10954 -0.08071 0 0 0 0 0 0 0.15841 0 -0.59713 0 0.79816 3.06628 3.5286 > GLY_5 -1.46251 0.51969 2.13452 9e-05 0 0.20575 -1.62504 0 0 0 0 0 0 1.57382 0 -1.30787 0 0.79816 3.28776 4.12437 > GLY_6 -0.64787 0.13229 0.72736 7e-05 0 -0.09318 0.47693 0 0 0 0 0 0 0.97299 0 -1.00678 0 0.79816 2.74161 4.10159 > GLY_7 -1.4853 0.44415 1.68161 6e-05 0 -0.01264 0.18733 0 0 0 0 0 0 0.17889 0 -0.93264 0 0.79816 2.40715 3.26677 > GLY_8 -1.32216 0.14465 1.5013 0.00013 0 -0.01989 -0.12111 0 0 0 0 0 0 0.14349 0 -0.62759 0 0.79816 2.14643 2.64341 > CYS:SidechainConjugation_9 -2.44359 0.42113 1.44459 0.00471 0.04774 -0.19844 -0.53754 0 0 0 0 0 0 -0.01651 0.29843 -0.141 0 3.25479 2.2378 4.37212 > GLY:CtermProteinFull_10 -1.13435 0.02806 1.40894 0.00014 0 -0.07927 -0.45391 0 0 0 0 0 0 0 0 0 0 0.79816 1.03108 1.59885 201c201 < TOTAL_SCORE: 15.0007 --- > TOTAL_SCORE: 24.5182 203,213c203,213 < TOTAL_WTD: fa_atr: -13.595 fa_rep: 1.168 fa_sol: 12.121 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.040 lk_ball_wtd: -1.214 fa_elec: -1.949 pro_close: 0.000 hbond_sr_bb: -2.812 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 4.883 fa_dun: 0.053 p_aa_pp: -7.784 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 13.120 < RSD_WTD: 1 fa_atr: -2.272 fa_rep: 0.208 fa_sol: 1.718 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.318 fa_elec: -0.508 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.858 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 < RSD_WTD: 2 fa_atr: -1.904 fa_rep: 0.151 fa_sol: 1.621 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.166 fa_elec: 0.070 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.045 fa_dun: 0.000 p_aa_pp: -0.367 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.269 < RSD_WTD: 3 fa_atr: -1.576 fa_rep: 0.222 fa_sol: 1.607 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.001 fa_elec: 0.109 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.698 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.895 < RSD_WTD: 4 fa_atr: -1.315 fa_rep: 0.053 fa_sol: 1.218 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.196 fa_elec: -0.415 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.142 fa_dun: 0.000 p_aa_pp: -1.107 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.059 < RSD_WTD: 5 fa_atr: -2.502 fa_rep: 0.128 fa_sol: 2.736 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.105 fa_elec: -1.318 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.062 fa_dun: 0.000 p_aa_pp: -1.280 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.300 < RSD_WTD: 6 fa_atr: -0.797 fa_rep: 0.097 fa_sol: 0.845 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.097 fa_elec: 0.260 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.053 fa_dun: 0.000 p_aa_pp: -1.115 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.626 < RSD_WTD: 7 fa_atr: -0.431 fa_rep: 0.052 fa_sol: 0.575 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.035 fa_elec: 0.194 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.111 fa_dun: 0.000 p_aa_pp: -1.104 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.127 < RSD_WTD: 8 fa_atr: -1.194 fa_rep: 0.135 fa_sol: 0.857 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.105 fa_elec: 0.184 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.002 fa_dun: 0.000 p_aa_pp: -1.331 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.223 < RSD_WTD: 9 fa_atr: -1.299 fa_rep: 0.108 fa_sol: 0.734 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.040 lk_ball_wtd: -0.156 fa_elec: -0.302 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.002 fa_dun: 0.053 p_aa_pp: -0.366 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.238 < RSD_WTD: 10 fa_atr: -0.305 fa_rep: 0.014 fa_sol: 0.210 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.036 fa_elec: -0.224 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.080 --- > TOTAL_WTD: fa_atr: -13.248 fa_rep: 2.700 fa_sol: 13.120 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.048 lk_ball_wtd: -0.566 fa_elec: -1.636 pro_close: 0.000 hbond_sr_bb: -3.132 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 4.682 fa_dun: 0.298 p_aa_pp: -6.069 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 17.352 > RSD_WTD: 1 fa_atr: -0.705 fa_rep: 0.148 fa_sol: 0.514 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.084 fa_elec: 0.437 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 > RSD_WTD: 2 fa_atr: -1.164 fa_rep: 0.241 fa_sol: 0.870 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.125 fa_elec: 0.671 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.063 fa_dun: 0.000 p_aa_pp: -0.352 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.310 > RSD_WTD: 3 fa_atr: -1.383 fa_rep: 0.388 fa_sol: 1.277 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.049 fa_elec: -0.591 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.734 fa_dun: 0.000 p_aa_pp: -1.104 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.743 > RSD_WTD: 4 fa_atr: -1.500 fa_rep: 0.233 fa_sol: 1.560 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.110 fa_elec: -0.081 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.158 fa_dun: 0.000 p_aa_pp: -0.597 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.066 > RSD_WTD: 5 fa_atr: -1.463 fa_rep: 0.520 fa_sol: 2.135 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.206 fa_elec: -1.625 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.574 fa_dun: 0.000 p_aa_pp: -1.308 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.288 > RSD_WTD: 6 fa_atr: -0.648 fa_rep: 0.132 fa_sol: 0.727 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.093 fa_elec: 0.477 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.973 fa_dun: 0.000 p_aa_pp: -1.007 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.742 > RSD_WTD: 7 fa_atr: -1.485 fa_rep: 0.444 fa_sol: 1.682 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.013 fa_elec: 0.187 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.179 fa_dun: 0.000 p_aa_pp: -0.933 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.407 > RSD_WTD: 8 fa_atr: -1.322 fa_rep: 0.145 fa_sol: 1.501 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.020 fa_elec: -0.121 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.143 fa_dun: 0.000 p_aa_pp: -0.628 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.146 > RSD_WTD: 9 fa_atr: -2.444 fa_rep: 0.421 fa_sol: 1.445 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.048 lk_ball_wtd: -0.198 fa_elec: -0.538 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.017 fa_dun: 0.298 p_aa_pp: -0.141 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.238 > RSD_WTD: 10 fa_atr: -1.134 fa_rep: 0.028 fa_sol: 1.409 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.079 fa_elec: -0.454 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.031 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0004.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0004.pdb 11,88c11,88 < ATOM 1 N GLY A 1 2.763 4.989 -1.741 1.00 0.00 N < ATOM 2 CA GLY A 1 3.872 4.509 -0.925 1.00 0.00 C < ATOM 3 C GLY A 1 3.859 5.153 0.455 1.00 0.00 C < ATOM 4 O GLY A 1 4.152 4.501 1.457 1.00 0.00 O < ATOM 5 1H GLY A 1 2.796 4.552 -2.640 1.00 0.00 H < ATOM 6 2H GLY A 1 1.898 4.766 -1.293 1.00 0.00 H < ATOM 7 3H GLY A 1 2.834 5.981 -1.852 1.00 0.00 H < ATOM 8 1HA GLY A 1 3.809 3.426 -0.826 1.00 0.00 H < ATOM 9 2HA GLY A 1 4.815 4.731 -1.426 1.00 0.00 H < HETATM 10 N DAL A 2 3.519 6.437 0.500 1.00 0.00 N < HETATM 11 CA DAL A 2 3.381 7.149 1.765 1.00 0.00 C < HETATM 12 C DAL A 2 2.242 6.575 2.598 1.00 0.00 C < HETATM 13 O DAL A 2 2.322 6.525 3.826 1.00 0.00 O < HETATM 14 CB DAL A 2 4.685 7.098 2.547 1.00 0.00 C < HETATM 15 H DAL A 2 3.352 6.932 -0.364 1.00 0.00 H < HETATM 16 HA DAL A 2 3.142 8.189 1.544 1.00 0.00 H < HETATM 17 1HB DAL A 2 4.954 6.050 2.745 1.00 0.00 H < HETATM 18 2HB DAL A 2 4.562 7.631 3.501 1.00 0.00 H < ATOM 19 N GLY A 3 1.182 6.142 1.924 1.00 0.00 N < ATOM 20 CA GLY A 3 0.019 5.582 2.602 1.00 0.00 C < ATOM 21 C GLY A 3 -0.840 6.679 3.218 1.00 0.00 C < ATOM 22 O GLY A 3 -1.956 6.934 2.766 1.00 0.00 O < ATOM 23 H GLY A 3 1.182 6.202 0.916 1.00 0.00 H < ATOM 24 1HA GLY A 3 -0.574 5.006 1.891 1.00 0.00 H < ATOM 25 2HA GLY A 3 0.347 4.893 3.379 1.00 0.00 H < ATOM 26 N GLY A 4 -0.313 7.325 4.252 1.00 0.00 N < ATOM 27 CA GLY A 4 -0.994 8.453 4.879 1.00 0.00 C < ATOM 28 C GLY A 4 -1.041 9.655 3.945 1.00 0.00 C < ATOM 29 O GLY A 4 -0.005 10.165 3.520 1.00 0.00 O < ATOM 30 H GLY A 4 0.582 7.028 4.614 1.00 0.00 H < ATOM 31 1HA GLY A 4 -2.007 8.159 5.153 1.00 0.00 H < ATOM 32 2HA GLY A 4 -0.477 8.723 5.799 1.00 0.00 H < ATOM 33 N GLY A 5 -2.251 10.104 3.628 1.00 0.00 N < ATOM 34 CA GLY A 5 -2.436 11.266 2.767 1.00 0.00 C < ATOM 35 C GLY A 5 -2.195 10.912 1.305 1.00 0.00 C < ATOM 36 O GLY A 5 -3.127 10.882 0.501 1.00 0.00 O < ATOM 37 H GLY A 5 -3.064 9.628 3.993 1.00 0.00 H < ATOM 38 1HA GLY A 5 -3.448 11.652 2.889 1.00 0.00 H < ATOM 39 2HA GLY A 5 -1.751 12.057 3.071 1.00 0.00 H < ATOM 40 N GLY A 6 -0.938 10.645 0.966 1.00 0.00 N < ATOM 41 CA GLY A 6 -0.572 10.294 -0.401 1.00 0.00 C < ATOM 42 C GLY A 6 0.931 10.422 -0.618 1.00 0.00 C < ATOM 43 O GLY A 6 1.685 10.669 0.322 1.00 0.00 O < ATOM 44 H GLY A 6 -0.218 10.686 1.673 1.00 0.00 H < ATOM 45 1HA GLY A 6 -0.888 9.273 -0.612 1.00 0.00 H < ATOM 46 2HA GLY A 6 -1.100 10.945 -1.098 1.00 0.00 H < ATOM 47 N GLY A 7 1.360 10.251 -1.864 1.00 0.00 N < ATOM 48 CA GLY A 7 2.769 10.387 -2.215 1.00 0.00 C < ATOM 49 C GLY A 7 3.468 9.033 -2.219 1.00 0.00 C < ATOM 50 O GLY A 7 2.922 8.040 -1.739 1.00 0.00 O < ATOM 51 H GLY A 7 0.693 10.022 -2.587 1.00 0.00 H < ATOM 52 1HA GLY A 7 2.856 10.849 -3.198 1.00 0.00 H < ATOM 53 2HA GLY A 7 3.258 11.051 -1.503 1.00 0.00 H < ATOM 54 N GLY A 8 4.679 9.000 -2.765 1.00 0.00 N < ATOM 55 CA GLY A 8 5.490 7.789 -2.757 1.00 0.00 C < ATOM 56 C GLY A 8 6.561 7.849 -1.676 1.00 0.00 C < ATOM 57 O GLY A 8 7.049 8.926 -1.332 1.00 0.00 O < ATOM 58 H GLY A 8 5.047 9.836 -3.196 1.00 0.00 H < ATOM 59 1HA GLY A 8 4.849 6.923 -2.592 1.00 0.00 H < ATOM 60 2HA GLY A 8 5.959 7.659 -3.732 1.00 0.00 H < ATOM 61 N CYS A 9 6.923 6.687 -1.143 1.00 0.00 N < ATOM 62 CA CYS A 9 7.889 6.612 -0.054 1.00 0.00 C < ATOM 63 C CYS A 9 8.853 5.449 -0.252 1.00 0.00 C < ATOM 64 O CYS A 9 8.621 4.573 -1.084 1.00 0.00 O < ATOM 65 CB CYS A 9 7.175 6.453 1.288 1.00 0.00 C < ATOM 66 SG CYS A 9 6.102 7.843 1.724 1.00 0.00 S < ATOM 67 H CYS A 9 6.519 5.834 -1.502 1.00 0.00 H < ATOM 68 HA CYS A 9 8.462 7.539 -0.035 1.00 0.00 H < ATOM 69 1HB CYS A 9 6.565 5.549 1.271 1.00 0.00 H < ATOM 70 2HB CYS A 9 7.913 6.335 2.082 1.00 0.00 H < ATOM 71 N GLY A 10 9.935 5.447 0.519 1.00 0.00 N < ATOM 72 CA GLY A 10 10.904 4.358 0.475 1.00 0.00 C < ATOM 73 C GLY A 10 12.103 4.652 1.369 1.00 0.00 C < ATOM 74 O GLY A 10 12.167 5.699 2.013 1.00 0.00 O < ATOM 75 OXT GLY A 10 12.999 3.857 1.451 1.00 0.00 O < ATOM 76 H GLY A 10 10.091 6.219 1.152 1.00 0.00 H < ATOM 77 1HA GLY A 10 10.426 3.432 0.794 1.00 0.00 H < ATOM 78 2HA GLY A 10 11.239 4.210 -0.551 1.00 0.00 H --- > ATOM 1 N GLY A 1 -1.798 -5.877 -17.051 1.00 0.00 N > ATOM 2 CA GLY A 1 -0.748 -6.075 -16.059 1.00 0.00 C > ATOM 3 C GLY A 1 -0.838 -5.039 -14.946 1.00 0.00 C > ATOM 4 O GLY A 1 -1.270 -5.344 -13.835 1.00 0.00 O > ATOM 5 1H GLY A 1 -1.715 -6.569 -17.768 1.00 0.00 H > ATOM 6 2H GLY A 1 -2.692 -5.958 -16.611 1.00 0.00 H > ATOM 7 3H GLY A 1 -1.708 -4.967 -17.455 1.00 0.00 H > ATOM 8 1HA GLY A 1 -0.831 -7.077 -15.636 1.00 0.00 H > ATOM 9 2HA GLY A 1 0.226 -6.011 -16.543 1.00 0.00 H > HETATM 10 N DAL A 2 -0.427 -3.813 -15.252 1.00 0.00 N > HETATM 11 CA DAL A 2 -0.446 -2.733 -14.273 1.00 0.00 C > HETATM 12 C DAL A 2 0.433 -3.061 -13.073 1.00 0.00 C > HETATM 13 O DAL A 2 1.512 -3.635 -13.221 1.00 0.00 O > HETATM 14 CB DAL A 2 0.001 -1.428 -14.915 1.00 0.00 C > HETATM 15 H DAL A 2 -0.093 -3.625 -16.186 1.00 0.00 H > HETATM 16 HA DAL A 2 -1.470 -2.617 -13.915 1.00 0.00 H > HETATM 17 1HB DAL A 2 -0.868 -0.921 -15.361 1.00 0.00 H > HETATM 18 2HB DAL A 2 0.743 -1.640 -15.700 1.00 0.00 H > ATOM 19 N GLY A 3 -0.034 -2.692 -11.885 1.00 0.00 N > ATOM 20 CA GLY A 3 0.754 -2.853 -10.669 1.00 0.00 C > ATOM 21 C GLY A 3 0.189 -3.960 -9.789 1.00 0.00 C > ATOM 22 O GLY A 3 0.467 -4.018 -8.591 1.00 0.00 O > ATOM 23 H GLY A 3 -0.958 -2.290 -11.823 1.00 0.00 H > ATOM 24 1HA GLY A 3 1.786 -3.083 -10.932 1.00 0.00 H > ATOM 25 2HA GLY A 3 0.765 -1.914 -10.116 1.00 0.00 H > ATOM 26 N GLY A 4 -0.607 -4.839 -10.390 1.00 0.00 N > ATOM 27 CA GLY A 4 -0.913 -6.131 -9.789 1.00 0.00 C > ATOM 28 C GLY A 4 -1.884 -5.981 -8.625 1.00 0.00 C > ATOM 29 O GLY A 4 -2.320 -6.970 -8.036 1.00 0.00 O > ATOM 30 H GLY A 4 -1.009 -4.605 -11.287 1.00 0.00 H > ATOM 31 1HA GLY A 4 -1.343 -6.790 -10.543 1.00 0.00 H > ATOM 32 2HA GLY A 4 0.008 -6.598 -9.442 1.00 0.00 H > ATOM 33 N GLY A 5 -2.220 -4.738 -8.298 1.00 0.00 N > ATOM 34 CA GLY A 5 -3.040 -4.448 -7.128 1.00 0.00 C > ATOM 35 C GLY A 5 -2.185 -4.321 -5.874 1.00 0.00 C > ATOM 36 O GLY A 5 -2.706 -4.261 -4.760 1.00 0.00 O > ATOM 37 H GLY A 5 -1.898 -3.973 -8.875 1.00 0.00 H > ATOM 38 1HA GLY A 5 -3.593 -3.523 -7.291 1.00 0.00 H > ATOM 39 2HA GLY A 5 -3.775 -5.242 -6.993 1.00 0.00 H > ATOM 40 N GLY A 6 -0.871 -4.281 -6.061 1.00 0.00 N > ATOM 41 CA GLY A 6 0.059 -4.149 -4.946 1.00 0.00 C > ATOM 42 C GLY A 6 0.417 -2.689 -4.697 1.00 0.00 C > ATOM 43 O GLY A 6 1.243 -2.381 -3.838 1.00 0.00 O > ATOM 44 H GLY A 6 -0.506 -4.344 -7.001 1.00 0.00 H > ATOM 45 1HA GLY A 6 -0.387 -4.576 -4.048 1.00 0.00 H > ATOM 46 2HA GLY A 6 0.964 -4.719 -5.157 1.00 0.00 H > ATOM 47 N GLY A 7 -0.209 -1.795 -5.454 1.00 0.00 N > ATOM 48 CA GLY A 7 0.013 -0.363 -5.290 1.00 0.00 C > ATOM 49 C GLY A 7 1.022 0.158 -6.304 1.00 0.00 C > ATOM 50 O GLY A 7 1.981 0.843 -5.945 1.00 0.00 O > ATOM 51 H GLY A 7 -0.855 -2.114 -6.161 1.00 0.00 H > ATOM 52 1HA GLY A 7 -0.932 0.167 -5.406 1.00 0.00 H > ATOM 53 2HA GLY A 7 0.371 -0.164 -4.280 1.00 0.00 H > ATOM 54 N GLY A 8 0.802 -0.170 -7.573 1.00 0.00 N > ATOM 55 CA GLY A 8 1.677 0.287 -8.645 1.00 0.00 C > ATOM 56 C GLY A 8 0.936 1.206 -9.608 1.00 0.00 C > ATOM 57 O GLY A 8 0.719 2.382 -9.316 1.00 0.00 O > ATOM 58 H GLY A 8 0.007 -0.750 -7.800 1.00 0.00 H > ATOM 59 1HA GLY A 8 2.531 0.813 -8.219 1.00 0.00 H > ATOM 60 2HA GLY A 8 2.068 -0.574 -9.187 1.00 0.00 H > ATOM 61 N CYS A 9 0.549 0.663 -10.757 1.00 0.00 N > ATOM 62 CA CYS A 9 -0.192 1.426 -11.754 1.00 0.00 C > ATOM 63 C CYS A 9 -1.428 2.075 -11.145 1.00 0.00 C > ATOM 64 O CYS A 9 -2.109 1.475 -10.312 1.00 0.00 O > ATOM 65 CB CYS A 9 -0.616 0.525 -12.915 1.00 0.00 C > ATOM 66 SG CYS A 9 0.765 -0.243 -13.796 1.00 0.00 S > ATOM 67 H CYS A 9 0.775 -0.304 -10.945 1.00 0.00 H > ATOM 68 HA CYS A 9 0.458 2.210 -12.143 1.00 0.00 H > ATOM 69 1HB CYS A 9 -1.262 -0.270 -12.542 1.00 0.00 H > ATOM 70 2HB CYS A 9 -1.193 1.106 -13.634 1.00 0.00 H > ATOM 71 N GLY A 10 -1.712 3.303 -11.563 1.00 0.00 N > ATOM 72 CA GLY A 10 -2.881 4.027 -11.077 1.00 0.00 C > ATOM 73 C GLY A 10 -3.242 5.178 -12.006 1.00 0.00 C > ATOM 74 O GLY A 10 -2.580 5.401 -13.020 1.00 0.00 O > ATOM 75 OXT GLY A 10 -4.182 5.880 -11.755 1.00 0.00 O > ATOM 76 H GLY A 10 -1.104 3.747 -12.236 1.00 0.00 H > ATOM 77 1HA GLY A 10 -3.724 3.342 -10.994 1.00 0.00 H > ATOM 78 2HA GLY A 10 -2.680 4.411 -10.077 1.00 0.00 H 183,193c183,193 < pose -14.4237 1.48884 14.8127 0.00422 0.00911 -0.93289 -5.57253 0 -2.02335 -2.8564 0 0 0 0.2864 0.80624 -5.40027 0 10.9648 19.5933 16.7564 < GLY:NtermProteinFull_1 -2.4478 0.24103 2.28281 0.00013 0 -0.10238 -0.30342 0 -0.08139 0 0 0 0 0.09664 0 0 0 0.79816 0 0.48379 < DALA:C-conjugated_2 -2.36444 0.28474 2.35745 0.00127 0 -0.13092 -1.88029 0 -0.08139 0 0 0 0 -0.05983 0 0.33476 0 1.32468 0.18821 -0.02575 < GLY_3 -1.21383 0.10081 1.68879 0.00014 0 -0.21231 0.4251 0 0 0 0 0 0 0.08921 0 -0.54031 0 0.79816 2.17455 3.31032 < GLY_4 -1.22168 0.3106 1.71355 2e-05 0 0.01419 -1.10787 0 0 0 0 0 0 0.01066 0 -0.93643 0 0.79816 3.30041 2.88162 < GLY_5 -0.54187 0.01165 0.6478 0.00014 0 -0.0303 0.11317 0 0 0 0 0 0 4e-05 0 -0.54541 0 0.79816 3.30443 3.7578 < GLY_6 -1.21799 0.16847 1.56322 0.00013 0 -0.08311 -0.37769 0 0 0 0 0 0 0.01987 0 -1.19156 0 0.79816 3.42829 3.10779 < GLY_7 -1.33098 0.0461 1.83815 0.00011 0 0.09441 -2.92071 0 0 0 0 0 0 0.08662 0 -1.26486 0 0.79816 2.67874 0.02574 < GLY_8 -1.50356 0.09364 0.99348 6e-05 0 -0.13202 0.7184 0 0 0 0 0 0 0.05323 0 -1.11574 0 0.79816 2.82294 2.72858 < CYS:SidechainConjugation_9 -2.35237 0.21849 1.49497 0.00207 0.00911 -0.31192 0.09229 0 0 0 0 0 0 -0.01005 0.80624 -0.14073 0 3.25479 1.63894 4.70185 < GLY:CtermProteinFull_10 -0.22917 0.0133 0.23244 0.00015 0 -0.03854 -0.33151 0 0 0 0 0 0 0 0 0 0 0.79816 0.0568 0.50164 --- > pose -12.442 3.61823 12.3817 0.00305 0.01162 -0.64359 1.33255 0 -1.70138 0 0 0 0 1.8579 0.61447 -6.2091 0 10.9648 15.4498 25.238 > GLY:NtermProteinFull_1 -0.62775 0.02295 0.82164 0.00014 0 -0.05429 -0.51807 0 0 0 0 0 0 0.00296 0 0 0 0.79816 0 0.44573 > DALA:C-conjugated_2 -1.17665 0.38045 0.89902 0.00016 0 -0.2364 0.70112 0 0 0 0 0 0 0.02589 0 -0.06274 0 1.32468 -0.42719 1.42835 > GLY_3 -2.80932 1.1505 2.63221 7e-05 0 0.17739 -0.54264 0 0 0 0 0 0 1.66766 0 -1.10994 0 0.79816 0.83998 2.80408 > GLY_4 -1.01881 0.13431 1.21965 5e-05 0 -0.07423 -0.0054 0 0 0 0 0 0 0.18671 0 -0.93479 0 0.79816 2.57908 2.88472 > GLY_5 -1.05732 0.58652 1.23537 6e-05 0 0.00223 0.7575 0 0 0 0 0 0 0.00175 0 -1.05293 0 0.79816 2.12217 3.3935 > GLY_6 -1.10663 0.12721 1.35248 5e-05 0 -0.03781 -0.53488 0 0 0 0 0 0 0.01992 0 -1.09947 0 0.79816 1.69198 1.21101 > GLY_7 -0.79654 0.13294 0.93178 0.00014 0 -0.12663 0.84049 0 0 0 0 0 0 0.00852 0 -1.04999 0 0.79816 2.69887 3.43775 > GLY_8 -1.42059 0.32673 1.30398 6e-05 0 -0.08448 0.71398 0 0 0 0 0 0 0.00841 0 -1.18889 0 0.79816 4.05567 4.51304 > CYS:SidechainConjugation_9 -2.07124 0.75017 1.55804 0.00216 0.01162 -0.22478 0.06782 0 0 0 0 0 0 -0.06393 0.61447 0.28965 0 3.25479 2.06386 6.25264 > GLY:CtermProteinFull_10 -0.35711 0.00644 0.42758 0.00015 0 0.01542 -0.14736 0 0 0 0 0 0 0 0 0 0 0.79816 -0.17467 0.56862 201c201 < TOTAL_SCORE: 16.7564 --- > TOTAL_SCORE: 25.238 203,213c203,213 < TOTAL_WTD: fa_atr: -14.424 fa_rep: 1.489 fa_sol: 14.813 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.009 lk_ball_wtd: -0.933 fa_elec: -5.573 pro_close: 0.000 hbond_sr_bb: -2.023 hbond_lr_bb: -2.856 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.286 fa_dun: 0.806 p_aa_pp: -5.400 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 19.593 < RSD_WTD: 1 fa_atr: -2.448 fa_rep: 0.241 fa_sol: 2.283 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.102 fa_elec: -0.303 pro_close: 0.000 hbond_sr_bb: -0.081 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.097 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 < RSD_WTD: 2 fa_atr: -2.364 fa_rep: 0.285 fa_sol: 2.357 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.131 fa_elec: -1.880 pro_close: 0.000 hbond_sr_bb: -0.081 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.060 fa_dun: 0.000 p_aa_pp: 0.335 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.188 < RSD_WTD: 3 fa_atr: -1.214 fa_rep: 0.101 fa_sol: 1.689 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.212 fa_elec: 0.425 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.089 fa_dun: 0.000 p_aa_pp: -0.540 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.175 < RSD_WTD: 4 fa_atr: -1.222 fa_rep: 0.311 fa_sol: 1.714 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.014 fa_elec: -1.108 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.011 fa_dun: 0.000 p_aa_pp: -0.936 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.300 < RSD_WTD: 5 fa_atr: -0.542 fa_rep: 0.012 fa_sol: 0.648 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.030 fa_elec: 0.113 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: -0.545 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.304 < RSD_WTD: 6 fa_atr: -1.218 fa_rep: 0.168 fa_sol: 1.563 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.083 fa_elec: -0.378 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.020 fa_dun: 0.000 p_aa_pp: -1.192 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.428 < RSD_WTD: 7 fa_atr: -1.331 fa_rep: 0.046 fa_sol: 1.838 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.094 fa_elec: -2.921 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.087 fa_dun: 0.000 p_aa_pp: -1.265 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.679 < RSD_WTD: 8 fa_atr: -1.504 fa_rep: 0.094 fa_sol: 0.993 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.132 fa_elec: 0.718 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.053 fa_dun: 0.000 p_aa_pp: -1.116 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.823 < RSD_WTD: 9 fa_atr: -2.352 fa_rep: 0.218 fa_sol: 1.495 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.009 lk_ball_wtd: -0.312 fa_elec: 0.092 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.010 fa_dun: 0.806 p_aa_pp: -0.141 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.639 < RSD_WTD: 10 fa_atr: -0.229 fa_rep: 0.013 fa_sol: 0.232 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.039 fa_elec: -0.332 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.057 --- > TOTAL_WTD: fa_atr: -12.442 fa_rep: 3.618 fa_sol: 12.382 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.012 lk_ball_wtd: -0.644 fa_elec: 1.333 pro_close: 0.000 hbond_sr_bb: -1.701 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.858 fa_dun: 0.614 p_aa_pp: -6.209 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 15.450 > RSD_WTD: 1 fa_atr: -0.628 fa_rep: 0.023 fa_sol: 0.822 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.054 fa_elec: -0.518 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 > RSD_WTD: 2 fa_atr: -1.177 fa_rep: 0.380 fa_sol: 0.899 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.236 fa_elec: 0.701 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.026 fa_dun: 0.000 p_aa_pp: -0.063 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.427 > RSD_WTD: 3 fa_atr: -2.809 fa_rep: 1.150 fa_sol: 2.632 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.177 fa_elec: -0.543 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.668 fa_dun: 0.000 p_aa_pp: -1.110 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.840 > RSD_WTD: 4 fa_atr: -1.019 fa_rep: 0.134 fa_sol: 1.220 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.074 fa_elec: -0.005 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.187 fa_dun: 0.000 p_aa_pp: -0.935 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.579 > RSD_WTD: 5 fa_atr: -1.057 fa_rep: 0.587 fa_sol: 1.235 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.002 fa_elec: 0.757 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.002 fa_dun: 0.000 p_aa_pp: -1.053 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.122 > RSD_WTD: 6 fa_atr: -1.107 fa_rep: 0.127 fa_sol: 1.352 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.038 fa_elec: -0.535 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.020 fa_dun: 0.000 p_aa_pp: -1.099 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.692 > RSD_WTD: 7 fa_atr: -0.797 fa_rep: 0.133 fa_sol: 0.932 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.127 fa_elec: 0.840 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.009 fa_dun: 0.000 p_aa_pp: -1.050 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.699 > RSD_WTD: 8 fa_atr: -1.421 fa_rep: 0.327 fa_sol: 1.304 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.084 fa_elec: 0.714 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.008 fa_dun: 0.000 p_aa_pp: -1.189 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.056 > RSD_WTD: 9 fa_atr: -2.071 fa_rep: 0.750 fa_sol: 1.558 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.012 lk_ball_wtd: -0.225 fa_elec: 0.068 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.064 fa_dun: 0.614 p_aa_pp: 0.290 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.064 > RSD_WTD: 10 fa_atr: -0.357 fa_rep: 0.006 fa_sol: 0.428 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.015 fa_elec: -0.147 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.175 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0005.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0005.pdb 11,88c11,88 < ATOM 1 N GLY A 1 -3.128 2.022 -0.368 1.00 0.00 N < ATOM 2 CA GLY A 1 -1.863 1.299 -0.327 1.00 0.00 C < ATOM 3 C GLY A 1 -0.694 2.246 -0.085 1.00 0.00 C < ATOM 4 O GLY A 1 0.465 1.832 -0.096 1.00 0.00 O < ATOM 5 1H GLY A 1 -3.876 1.378 -0.527 1.00 0.00 H < ATOM 6 2H GLY A 1 -3.273 2.491 0.503 1.00 0.00 H < ATOM 7 3H GLY A 1 -3.104 2.694 -1.108 1.00 0.00 H < ATOM 8 1HA GLY A 1 -1.898 0.550 0.464 1.00 0.00 H < ATOM 9 2HA GLY A 1 -1.717 0.767 -1.267 1.00 0.00 H < HETATM 10 N DAL A 2 -1.006 3.519 0.132 1.00 0.00 N < HETATM 11 CA DAL A 2 -0.007 4.490 0.562 1.00 0.00 C < HETATM 12 C DAL A 2 0.545 5.273 -0.622 1.00 0.00 C < HETATM 13 O DAL A 2 -0.142 6.119 -1.194 1.00 0.00 O < HETATM 14 CB DAL A 2 -0.600 5.439 1.594 1.00 0.00 C < HETATM 15 H DAL A 2 -1.960 3.822 -0.003 1.00 0.00 H < HETATM 16 HA DAL A 2 0.820 3.946 1.018 1.00 0.00 H < HETATM 17 1HB DAL A 2 0.185 6.113 1.966 1.00 0.00 H < HETATM 18 2HB DAL A 2 -1.013 4.859 2.432 1.00 0.00 H < ATOM 19 N GLY A 3 1.790 4.985 -0.985 1.00 0.00 N < ATOM 20 CA GLY A 3 2.386 5.550 -2.190 1.00 0.00 C < ATOM 21 C GLY A 3 2.413 7.072 -2.130 1.00 0.00 C < ATOM 22 O GLY A 3 2.846 7.656 -1.138 1.00 0.00 O < ATOM 23 H GLY A 3 2.338 4.359 -0.412 1.00 0.00 H < ATOM 24 1HA GLY A 3 3.401 5.169 -2.307 1.00 0.00 H < ATOM 25 2HA GLY A 3 1.819 5.226 -3.063 1.00 0.00 H < ATOM 26 N GLY A 4 1.946 7.709 -3.199 1.00 0.00 N < ATOM 27 CA GLY A 4 1.890 9.165 -3.259 1.00 0.00 C < ATOM 28 C GLY A 4 0.459 9.667 -3.114 1.00 0.00 C < ATOM 29 O GLY A 4 0.153 10.807 -3.465 1.00 0.00 O < ATOM 30 H GLY A 4 1.621 7.171 -3.990 1.00 0.00 H < ATOM 31 1HA GLY A 4 2.510 9.586 -2.468 1.00 0.00 H < ATOM 32 2HA GLY A 4 2.304 9.506 -4.208 1.00 0.00 H < ATOM 33 N GLY A 5 -0.413 8.811 -2.594 1.00 0.00 N < ATOM 34 CA GLY A 5 -1.838 9.115 -2.525 1.00 0.00 C < ATOM 35 C GLY A 5 -2.677 7.925 -2.970 1.00 0.00 C < ATOM 36 O GLY A 5 -3.902 7.934 -2.841 1.00 0.00 O < ATOM 37 H GLY A 5 -0.082 7.926 -2.237 1.00 0.00 H < ATOM 38 1HA GLY A 5 -2.102 9.390 -1.504 1.00 0.00 H < ATOM 39 2HA GLY A 5 -2.057 9.976 -3.156 1.00 0.00 H < ATOM 40 N GLY A 6 -2.012 6.901 -3.495 1.00 0.00 N < ATOM 41 CA GLY A 6 -2.702 5.778 -4.117 1.00 0.00 C < ATOM 42 C GLY A 6 -3.390 4.907 -3.073 1.00 0.00 C < ATOM 43 O GLY A 6 -2.870 3.863 -2.681 1.00 0.00 O < ATOM 44 H GLY A 6 -1.003 6.902 -3.462 1.00 0.00 H < ATOM 45 1HA GLY A 6 -3.439 6.151 -4.828 1.00 0.00 H < ATOM 46 2HA GLY A 6 -1.987 5.179 -4.681 1.00 0.00 H < ATOM 47 N GLY A 7 -4.563 5.344 -2.627 1.00 0.00 N < ATOM 48 CA GLY A 7 -5.392 4.539 -1.736 1.00 0.00 C < ATOM 49 C GLY A 7 -6.223 5.420 -0.812 1.00 0.00 C < ATOM 50 O GLY A 7 -7.000 4.922 0.002 1.00 0.00 O < ATOM 51 H GLY A 7 -4.890 6.256 -2.912 1.00 0.00 H < ATOM 52 1HA GLY A 7 -6.050 3.903 -2.328 1.00 0.00 H < ATOM 53 2HA GLY A 7 -4.756 3.881 -1.144 1.00 0.00 H < ATOM 54 N GLY A 8 -6.054 6.731 -0.943 1.00 0.00 N < ATOM 55 CA GLY A 8 -6.814 7.685 -0.143 1.00 0.00 C < ATOM 56 C GLY A 8 -5.993 8.194 1.035 1.00 0.00 C < ATOM 57 O GLY A 8 -6.432 9.074 1.775 1.00 0.00 O < ATOM 58 H GLY A 8 -5.381 7.076 -1.613 1.00 0.00 H < ATOM 59 1HA GLY A 8 -7.117 8.524 -0.769 1.00 0.00 H < ATOM 60 2HA GLY A 8 -7.724 7.210 0.221 1.00 0.00 H < ATOM 61 N CYS A 9 -4.799 7.635 1.203 1.00 0.00 N < ATOM 62 CA CYS A 9 -3.867 8.110 2.218 1.00 0.00 C < ATOM 63 C CYS A 9 -3.213 9.420 1.796 1.00 0.00 C < ATOM 64 O CYS A 9 -3.304 9.824 0.637 1.00 0.00 O < ATOM 65 CB CYS A 9 -2.782 7.067 2.483 1.00 0.00 C < ATOM 66 SG CYS A 9 -1.933 6.489 0.993 1.00 0.00 S < ATOM 67 H CYS A 9 -4.531 6.861 0.613 1.00 0.00 H < ATOM 68 HA CYS A 9 -4.419 8.280 3.143 1.00 0.00 H < ATOM 69 1HB CYS A 9 -2.033 7.483 3.157 1.00 0.00 H < ATOM 70 2HB CYS A 9 -3.222 6.201 2.977 1.00 0.00 H < ATOM 71 N GLY A 10 -2.554 10.079 2.743 1.00 0.00 N < ATOM 72 CA GLY A 10 -1.837 11.316 2.458 1.00 0.00 C < ATOM 73 C GLY A 10 -1.758 12.203 3.694 1.00 0.00 C < ATOM 74 O GLY A 10 -2.260 11.847 4.759 1.00 0.00 O < ATOM 75 OXT GLY A 10 -1.199 13.264 3.635 1.00 0.00 O < ATOM 76 H GLY A 10 -2.550 9.713 3.684 1.00 0.00 H < ATOM 77 1HA GLY A 10 -0.832 11.082 2.108 1.00 0.00 H < ATOM 78 2HA GLY A 10 -2.341 11.851 1.653 1.00 0.00 H --- > ATOM 1 N GLY A 1 6.658 -1.081 -9.410 1.00 0.00 N > ATOM 2 CA GLY A 1 7.064 0.318 -9.362 1.00 0.00 C > ATOM 3 C GLY A 1 6.808 0.919 -7.986 1.00 0.00 C > ATOM 4 O GLY A 1 7.354 0.456 -6.984 1.00 0.00 O > ATOM 5 1H GLY A 1 6.836 -1.450 -10.322 1.00 0.00 H > ATOM 6 2H GLY A 1 7.176 -1.603 -8.733 1.00 0.00 H > ATOM 7 3H GLY A 1 5.681 -1.152 -9.208 1.00 0.00 H > ATOM 8 1HA GLY A 1 8.124 0.397 -9.606 1.00 0.00 H > ATOM 9 2HA GLY A 1 6.517 0.882 -10.117 1.00 0.00 H > HETATM 10 N DAL A 2 5.975 1.953 -7.944 1.00 0.00 N > HETATM 11 CA DAL A 2 5.596 2.580 -6.683 1.00 0.00 C > HETATM 12 C DAL A 2 6.534 3.730 -6.336 1.00 0.00 C > HETATM 13 O DAL A 2 6.335 4.427 -5.342 1.00 0.00 O > HETATM 14 CB DAL A 2 4.158 3.073 -6.748 1.00 0.00 C > HETATM 15 H DAL A 2 5.594 2.314 -8.807 1.00 0.00 H > HETATM 16 HA DAL A 2 5.678 1.832 -5.895 1.00 0.00 H > HETATM 17 1HB DAL A 2 4.060 3.818 -7.551 1.00 0.00 H > HETATM 18 2HB DAL A 2 3.883 3.532 -5.787 1.00 0.00 H > ATOM 19 N GLY A 3 7.557 3.922 -7.162 1.00 0.00 N > ATOM 20 CA GLY A 3 8.546 4.967 -6.926 1.00 0.00 C > ATOM 21 C GLY A 3 9.655 4.479 -6.004 1.00 0.00 C > ATOM 22 O GLY A 3 10.486 5.263 -5.546 1.00 0.00 O > ATOM 23 H GLY A 3 7.652 3.328 -7.973 1.00 0.00 H > ATOM 24 1HA GLY A 3 8.972 5.286 -7.877 1.00 0.00 H > ATOM 25 2HA GLY A 3 8.058 5.836 -6.486 1.00 0.00 H > ATOM 26 N GLY A 4 9.664 3.177 -5.735 1.00 0.00 N > ATOM 27 CA GLY A 4 10.609 2.597 -4.789 1.00 0.00 C > ATOM 28 C GLY A 4 10.322 1.119 -4.560 1.00 0.00 C > ATOM 29 O GLY A 4 10.048 0.377 -5.503 1.00 0.00 O > ATOM 30 H GLY A 4 8.998 2.575 -6.198 1.00 0.00 H > ATOM 31 1HA GLY A 4 11.624 2.720 -5.167 1.00 0.00 H > ATOM 32 2HA GLY A 4 10.552 3.133 -3.842 1.00 0.00 H > ATOM 33 N GLY A 5 10.388 0.696 -3.302 1.00 0.00 N > ATOM 34 CA GLY A 5 9.909 -0.625 -2.912 1.00 0.00 C > ATOM 35 C GLY A 5 8.424 -0.782 -3.209 1.00 0.00 C > ATOM 36 O GLY A 5 7.663 0.184 -3.151 1.00 0.00 O > ATOM 37 H GLY A 5 10.779 1.306 -2.598 1.00 0.00 H > ATOM 38 1HA GLY A 5 10.474 -1.389 -3.446 1.00 0.00 H > ATOM 39 2HA GLY A 5 10.090 -0.777 -1.848 1.00 0.00 H > ATOM 40 N GLY A 6 8.016 -2.006 -3.527 1.00 0.00 N > ATOM 41 CA GLY A 6 6.807 -2.231 -4.310 1.00 0.00 C > ATOM 42 C GLY A 6 5.589 -1.618 -3.632 1.00 0.00 C > ATOM 43 O GLY A 6 4.666 -1.148 -4.298 1.00 0.00 O > ATOM 44 H GLY A 6 8.557 -2.801 -3.218 1.00 0.00 H > ATOM 45 1HA GLY A 6 6.931 -1.800 -5.303 1.00 0.00 H > ATOM 46 2HA GLY A 6 6.653 -3.302 -4.443 1.00 0.00 H > ATOM 47 N GLY A 7 5.591 -1.626 -2.303 1.00 0.00 N > ATOM 48 CA GLY A 7 4.388 -1.334 -1.533 1.00 0.00 C > ATOM 49 C GLY A 7 4.064 0.154 -1.560 1.00 0.00 C > ATOM 50 O GLY A 7 3.102 0.601 -0.937 1.00 0.00 O > ATOM 51 H GLY A 7 6.449 -1.839 -1.814 1.00 0.00 H > ATOM 52 1HA GLY A 7 3.550 -1.900 -1.939 1.00 0.00 H > ATOM 53 2HA GLY A 7 4.528 -1.661 -0.503 1.00 0.00 H > ATOM 54 N GLY A 8 4.874 0.918 -2.287 1.00 0.00 N > ATOM 55 CA GLY A 8 4.581 2.324 -2.537 1.00 0.00 C > ATOM 56 C GLY A 8 3.485 2.480 -3.584 1.00 0.00 C > ATOM 57 O GLY A 8 3.124 3.596 -3.956 1.00 0.00 O > ATOM 58 H GLY A 8 5.714 0.513 -2.675 1.00 0.00 H > ATOM 59 1HA GLY A 8 4.272 2.802 -1.608 1.00 0.00 H > ATOM 60 2HA GLY A 8 5.485 2.830 -2.873 1.00 0.00 H > ATOM 61 N CYS A 9 2.960 1.355 -4.056 1.00 0.00 N > ATOM 62 CA CYS A 9 1.625 1.319 -4.640 1.00 0.00 C > ATOM 63 C CYS A 9 1.197 -0.110 -4.949 1.00 0.00 C > ATOM 64 O CYS A 9 1.032 -0.482 -6.111 1.00 0.00 O > ATOM 65 CB CYS A 9 1.577 2.148 -5.924 1.00 0.00 C > ATOM 66 SG CYS A 9 2.926 1.802 -7.078 1.00 0.00 S > ATOM 67 H CYS A 9 3.499 0.502 -4.008 1.00 0.00 H > ATOM 68 HA CYS A 9 0.922 1.745 -3.924 1.00 0.00 H > ATOM 69 1HB CYS A 9 0.635 1.964 -6.441 1.00 0.00 H > ATOM 70 2HB CYS A 9 1.611 3.208 -5.673 1.00 0.00 H > ATOM 71 N GLY A 10 1.018 -0.909 -3.902 1.00 0.00 N > ATOM 72 CA GLY A 10 0.665 -2.314 -4.062 1.00 0.00 C > ATOM 73 C GLY A 10 0.201 -2.919 -2.743 1.00 0.00 C > ATOM 74 O GLY A 10 0.159 -2.239 -1.718 1.00 0.00 O > ATOM 75 OXT GLY A 10 -0.129 -4.072 -2.695 1.00 0.00 O > ATOM 76 H GLY A 10 1.130 -0.532 -2.972 1.00 0.00 H > ATOM 77 1HA GLY A 10 -0.124 -2.409 -4.807 1.00 0.00 H > ATOM 78 2HA GLY A 10 1.528 -2.866 -4.436 1.00 0.00 H 183,193c183,193 < pose -15.4216 2.33164 16.5763 0.00428 0.03846 -0.6214 -4.94499 0 -3.75491 -1.98374 0 0 0 1.43804 1.51312 -5.3287 0 10.9648 18.9362 19.7475 < GLY:NtermProteinFull_1 -1.20948 0.15669 1.91637 6e-05 0 0.03457 -0.93712 0 0 0 0 0 0 0.4333 0 0 0 0.79816 0 1.19255 < DALA:C-conjugated_2 -2.18218 0.61991 2.61188 0.00053 0 -0.19933 -0.46815 0 0 0 0 0 0 0.01419 0 0.50059 0 1.32468 0.38412 2.60625 < GLY_3 -1.01379 0.08938 1.07217 2e-05 0 -0.11454 0.32246 0 0 0 0 0 0 0.00882 0 -0.93407 0 0.79816 1.71602 1.94462 < GLY_4 -0.7353 0.05345 0.81656 7e-05 0 0.0058 0.37316 0 0 0 0 0 0 0.22185 0 -1.11029 0 0.79816 2.53053 2.95399 < GLY_5 -2.39312 0.2527 2.29285 6e-05 0 -0.03767 -2.52111 0 0 0 0 0 0 0.3606 0 -1.11409 0 0.79816 2.84586 0.48423 < GLY_6 -2.00661 0.03673 2.55623 0.00012 0 -0.05942 -1.22392 0 0 0 0 0 0 0.24455 0 -0.64101 0 0.79816 3.74113 3.44596 < GLY_7 -1.49948 0.33941 1.78527 6e-05 0 0.01554 0.45493 0 0 0 0 0 0 0.0149 0 -1.11678 0 0.79816 4.09733 4.88934 < GLY_8 -1.09833 0.05702 1.28872 5e-05 0 -0.07658 -0.56616 0 0 0 0 0 0 0.16587 0 -1.10941 0 0.79816 2.92349 2.38283 < CYS:SidechainConjugation_9 -2.90136 0.70034 1.91611 0.00318 0.03846 -0.17072 -0.24456 0 0 0 0 0 0 -0.02605 1.51312 0.19637 0 3.25479 0.80887 5.08856 < GLY:CtermProteinFull_10 -0.38195 0.02602 0.32016 0.00015 0 -0.01904 -0.13452 0 0 0 0 0 0 0 0 0 0 0.79816 -0.11119 0.49778 --- > pose -16.0722 3.41958 15.8285 0.00824 0.05808 -1.17561 -3.07912 0 -3.83438 0 0 0 0 8.40499 2.22266 -5.49517 0 10.9648 19.0805 30.3307 > GLY:NtermProteinFull_1 -1.42503 0.11036 1.49655 3e-05 0 -0.41296 0.60572 0 0 0 0 0 0 0.04708 0 0 0 0.79816 0 1.21991 > DALA:C-conjugated_2 -2.16286 0.38587 1.3539 0.0005 0 -0.25214 -0.49876 0 -0.22346 0 0 0 0 -0.02273 0 0.24441 0 1.32468 -0.16067 -0.01126 > GLY_3 -0.68126 0.12542 0.70265 6e-05 0 -0.12396 0.17281 0 0 0 0 0 0 0.1205 0 -1.05302 0 0.79816 0.64865 0.71 > GLY_4 -1.2945 0.09919 1.67696 4e-05 0 -0.26277 0.40765 0 0 0 0 0 0 0.68042 0 -1.17806 0 0.79816 2.82268 3.74979 > GLY_5 -1.2745 0.24697 1.8421 5e-05 0 0.04486 -0.75168 0 0 0 0 0 0 3.1951 0 -1.0158 0 0.79816 3.30744 6.39271 > GLY_6 -1.92699 0.46268 2.29332 0.00011 0 0.01811 -0.13657 0 0 0 0 0 0 0.94249 0 -0.15468 0 0.79816 2.64825 4.94488 > GLY_7 -1.70347 0.53186 1.70874 5e-05 0 -0.06724 0.1437 0 0 0 0 0 0 0.35292 0 -0.93936 0 0.79816 2.627 3.45237 > GLY_8 -2.26816 0.80761 1.76192 5e-05 0 0.08339 -1.58265 0 -0.22346 0 0 0 0 3.09394 0 -0.9652 0 0.79816 2.50511 4.01071 > CYS:SidechainConjugation_9 -2.38548 0.64524 1.89468 0.00719 0.05808 -0.12614 -1.07297 0 0 0 0 0 0 -0.00474 2.22266 -0.43347 0 3.25479 2.95716 7.01699 > GLY:CtermProteinFull_10 -0.94999 0.00438 1.09764 0.00015 0 -0.07676 -0.36636 0 0 0 0 0 0 0 0 0 0 0.79816 1.72488 2.23209 201c201 < TOTAL_SCORE: 19.7475 --- > TOTAL_SCORE: 30.3307 203,213c203,213 < TOTAL_WTD: fa_atr: -15.422 fa_rep: 2.332 fa_sol: 16.576 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.038 lk_ball_wtd: -0.621 fa_elec: -4.945 pro_close: 0.000 hbond_sr_bb: -3.755 hbond_lr_bb: -1.984 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.438 fa_dun: 1.513 p_aa_pp: -5.329 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 18.936 < RSD_WTD: 1 fa_atr: -1.209 fa_rep: 0.157 fa_sol: 1.916 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.035 fa_elec: -0.937 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.433 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 < RSD_WTD: 2 fa_atr: -2.182 fa_rep: 0.620 fa_sol: 2.612 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.199 fa_elec: -0.468 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.014 fa_dun: 0.000 p_aa_pp: 0.501 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.384 < RSD_WTD: 3 fa_atr: -1.014 fa_rep: 0.089 fa_sol: 1.072 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.115 fa_elec: 0.322 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.009 fa_dun: 0.000 p_aa_pp: -0.934 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.716 < RSD_WTD: 4 fa_atr: -0.735 fa_rep: 0.053 fa_sol: 0.817 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.006 fa_elec: 0.373 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.222 fa_dun: 0.000 p_aa_pp: -1.110 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.531 < RSD_WTD: 5 fa_atr: -2.393 fa_rep: 0.253 fa_sol: 2.293 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.038 fa_elec: -2.521 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.361 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.846 < RSD_WTD: 6 fa_atr: -2.007 fa_rep: 0.037 fa_sol: 2.556 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.059 fa_elec: -1.224 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.245 fa_dun: 0.000 p_aa_pp: -0.641 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.741 < RSD_WTD: 7 fa_atr: -1.499 fa_rep: 0.339 fa_sol: 1.785 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.016 fa_elec: 0.455 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.015 fa_dun: 0.000 p_aa_pp: -1.117 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.097 < RSD_WTD: 8 fa_atr: -1.098 fa_rep: 0.057 fa_sol: 1.289 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.077 fa_elec: -0.566 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.166 fa_dun: 0.000 p_aa_pp: -1.109 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.923 < RSD_WTD: 9 fa_atr: -2.901 fa_rep: 0.700 fa_sol: 1.916 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.038 lk_ball_wtd: -0.171 fa_elec: -0.245 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.026 fa_dun: 1.513 p_aa_pp: 0.196 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 0.809 < RSD_WTD: 10 fa_atr: -0.382 fa_rep: 0.026 fa_sol: 0.320 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.019 fa_elec: -0.135 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.111 --- > TOTAL_WTD: fa_atr: -16.072 fa_rep: 3.420 fa_sol: 15.828 fa_intra_rep: 0.008 fa_intra_sol_xover4: 0.058 lk_ball_wtd: -1.176 fa_elec: -3.079 pro_close: 0.000 hbond_sr_bb: -3.834 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 8.405 fa_dun: 2.223 p_aa_pp: -5.495 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 19.080 > RSD_WTD: 1 fa_atr: -1.425 fa_rep: 0.110 fa_sol: 1.497 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.413 fa_elec: 0.606 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.047 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000 > RSD_WTD: 2 fa_atr: -2.163 fa_rep: 0.386 fa_sol: 1.354 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.252 fa_elec: -0.499 pro_close: 0.000 hbond_sr_bb: -0.223 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.023 fa_dun: 0.000 p_aa_pp: 0.244 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.161 > RSD_WTD: 3 fa_atr: -0.681 fa_rep: 0.125 fa_sol: 0.703 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.124 fa_elec: 0.173 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.121 fa_dun: 0.000 p_aa_pp: -1.053 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.649 > RSD_WTD: 4 fa_atr: -1.294 fa_rep: 0.099 fa_sol: 1.677 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.263 fa_elec: 0.408 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.680 fa_dun: 0.000 p_aa_pp: -1.178 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.823 > RSD_WTD: 5 fa_atr: -1.274 fa_rep: 0.247 fa_sol: 1.842 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.045 fa_elec: -0.752 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.195 fa_dun: 0.000 p_aa_pp: -1.016 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.307 > RSD_WTD: 6 fa_atr: -1.927 fa_rep: 0.463 fa_sol: 2.293 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.018 fa_elec: -0.137 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.942 fa_dun: 0.000 p_aa_pp: -0.155 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.648 > RSD_WTD: 7 fa_atr: -1.703 fa_rep: 0.532 fa_sol: 1.709 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.067 fa_elec: 0.144 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.353 fa_dun: 0.000 p_aa_pp: -0.939 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.627 > RSD_WTD: 8 fa_atr: -2.268 fa_rep: 0.808 fa_sol: 1.762 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.083 fa_elec: -1.583 pro_close: 0.000 hbond_sr_bb: -0.223 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.094 fa_dun: 0.000 p_aa_pp: -0.965 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.505 > RSD_WTD: 9 fa_atr: -2.385 fa_rep: 0.645 fa_sol: 1.895 fa_intra_rep: 0.007 fa_intra_sol_xover4: 0.058 lk_ball_wtd: -0.126 fa_elec: -1.073 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.005 fa_dun: 2.223 p_aa_pp: -0.433 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.957 > RSD_WTD: 10 fa_atr: -0.950 fa_rep: 0.004 fa_sol: 1.098 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.077 fa_elec: -0.366 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.725
AddConstraintsToCurrentConformationMover AlignPDBInfoToSequences AlterSpecDisruption AnchorFinder AnchoredDesign AnchoredPDBCreator BFactorSelector BuildPeptide CCD_loop_closure CCS_PARCS ConsensusLoopDesign ContactMolecularSurface DARC_electrostatics DARC_make_ray_files DARC_sampling_on_the_fly DARC_shapeonly DNA_methylation DumpTrajectoryEnergy DumpTrajectoryEnergy_packing Enzrevert_xml FavorSequenceProfileMover FilterReportAsPoseExtraScoresMover FlipChirality FloppyTail HDXEnergy HOW_TO_MAKE_TESTS HelixBendFilter InterfaceAnalyzer InterfaceAnalyzer_allscores InterfaceAnalyzer_bothpack InterfaceAnalyzer_ligand InterfaceAnalyzer_metrics InterfaceAnalyzer_prepack InterfaceAnalyzer_resfile InterfaceAnalyzer_tracer InterfaceDdG KIC_refine KIC_vicinity KIC_with_fragments LayerDesign LayerDesign_symm LayerSelector LoopAnalyzer LoopLengthChange ModifyVariantTypeMover MutateResidue_selector N-terminal_acetylation OversaturatedHbondAcceptorFilter PDB_diagnostic PTMPrediction PeptideCyclizeMover PeptideStubMover_prependRepeat PolarDesign2019 ProQ RBOut ReadResfile_with_selector RescorePDDF RescoreSAXS ResidueDisorder RunSimpleMetric_b_factor_test SID_ERMS_prediction SID_rescore SSElementSelector SecondaryStructureFilter SnugDock StrandCurvatureByLevels StrandHelixGeometryFilter ThreadingInputter TryDisulfPermutations UBQ_E2_thioester UBQ_E2_thioester_extra_bodies UBQ_E2_thioester_two_ubiquitins UBQ_Gp_CYD-CYD UBQ_Gp_LYX-Cterm UnsatSelector Werror_check abinitio abinitio_with_trRosetta add_constraints_to_current_conformation add_helix_sequence_constraints add_helix_sequence_constraints_advanced_setup add_job_pair_data ambiguous_nmr_distance_constraint angle_recovery_stats antibody_H3 antibody_H3_camelid antibody_cc antibody_designer antibody_designer_camelid antibody_designer_xml antibody_graft antibody_numbering_converter app_exception_handling assemble_domains_jd2 auto-drrafter_final_results auto-drrafter_setup_run_R1 auto-drrafter_setup_run_R2 auto-drrafter_setup_run_R3 autoNOE_rosetta autosetup_metals_centroid backbonegridsampler backbonegridsampler_multiresidue backbonegridsampler_nstruct_mode backrub backrub_interface_ddG backrub_pilot balancedKIC basic_gcn_tensorflow_test batch_relax bcl_fragment_mutate beta_strand_homodimer bin_initialization bin_perturbation binselector binselector_probins blob_finder bridge_chains broker broker_membrane bundlegridsampler bundlegridsampler_composition_energy bundlegridsampler_composition_energy_fract_range bundlegridsampler_copy_pitch bundlegridsampler_design bundlegridsampler_design_nstruct_mode bundlegridsampler_epsilon bundlegridsampler_multirepeat bundlegridsampler_z0_offset bundlegridsampler_z1_offset bundlereporter_filter burial_measure_centroid buried_area_filter buried_unsat_kinemage buried_unsat_voids_hbnet_design buried_unsat_voids_hbnet_design_symm c-term_conjugation calculate_sasa carbohydrates cart_min_glycans cartesianddg case_sensitive_filenames ccd_ends_graft_mover_rs central_class_modification centroid_disulfide_scores centroid_from_fullatom cl_complex_rescore classic_relax_1a19 cleanAlignment cluster cluster_alns cluster_calibur cluster_filter cmaes_minimizer coarse_rna_scoring code_template_tests_app code_template_tests_citations code_template_tests_src code_template_tests_unit coenzymes combine_silent composition_energy_layers constel constraints_metric contactMap continuous_sewing_hasher control_flow_rs copy_rotamer_mover count_cycpep_sequences coupled_moves crankshaft_flip create_clash-based_repack_shell create_sequence_motif crossaln crosslinkermover_1_4_bbmb_asymm crosslinkermover_1_4_bbmb_c2_symmetry crosslinkermover_1_4_bbmb_s2_symm crosslinkermover_lanthionine crosslinkermover_methyllanthionine crosslinkermover_octahedral crosslinkermover_octahedral_s2_symm crosslinkermover_square_planar crosslinkermover_square_planar_d2_symm crosslinkermover_square_pyramidal crosslinkermover_tetrahedral_metal crosslinkermover_tetrahedral_metal_asp crosslinkermover_tetrahedral_metal_c2_symmetry crosslinkermover_tetrahedral_metal_d2_symmetry crosslinkermover_thioether crosslinkermover_tma crosslinkermover_tma_symm crosslinkermover_trigonal_planar crosslinkermover_trigonal_planar_c3_symm crosslinkermover_trigonal_pyramidal crosslinkermover_trigonal_pyramidal_c3_symm cs_rosetta_rna cst_info cstfile_to_theozyme_pdb custom_basetype_packer_palette cyclization cycpep_design_pipeline cycpep_rdkit_metric cycpep_rigid_body_permutation_mover cycpep_symmetry_filter d_workflow database_jd2_compact_io database_jd2_io database_md5 database_session_resource ddG_ensemble ddG_of_mutation ddG_scan ddG_sym dehydro_aa_patch density_denovo density_refine density_refine_symm density_tools design_glycans design_w_custom_palette-CAAs design_w_custom_palette-NCAAs design_w_custom_palette-RNA dgdp_aio dgdp_script dihedral_constraint_generator discontinuous_sewing_hasher distances disulfidize_beta_cys dna_interface_design dock_glycans dock_with_hotspot_place_simultaneously docking_distance_constraints docking_ensemble docking_ensemble_prepack docking_full_protocol docking_local_refine docking_local_refine_min docking_low_res docking_prepack docking_site_constraints doug_dock_design_min_mod2_cal_cal drrafter_error_estimation drrafter_run drrafter_setup drrafter_setup_build_missing drrafter_setup_protein_dock drrafter_setup_real_test_H drrafter_setup_real_test_H_no_init drrafter_setup_ribosome_test drrafter_setup_simple duplicate_header_guards energy_based_clustering_alpha_aa energy_based_clustering_alpha_aa_bin_analysis energy_based_clustering_alpha_aa_dihedral energy_based_clustering_alpha_aa_scorefile entropy_correction enumerative_sampling enzdes enzscore_filter_dimetal enzscore_filter_dimetal_sym enzscore_filter_ligand enzscore_filter_metal enzscore_filter_metal_sym erraser_minimize esm_model_perplexity evolution exclusively_shared_jumps explicit_membrane extract_atomtree_diffs extract_pdbs farfar_mrna farnesyl fast_relax fast_relax_scripts favor_coupling_tensor favor_native_residue features features_database_schema features_parallel features_pdb features_pdb_mpi features_postgres features_scientific_benchmark fiber_diffraction fiber_diffraction_fad fit_helixparams fit_helixparams_a3b fit_helixparams_rms fix_alignment_to_match_pdb fixbb flexpepdock flexpepdock_abinitio fold_and_dock fold_cst_new fold_from_loops fragment_picker fragmentpicker_integration_demo fuzzy ga_ligand_dock ga_ligand_dock_amino_acid ga_ligand_dock_macrocycle gen_apo_grids gen_lig_grids generate_6Dloopclose genkic_bin_perturbing genkic_bin_sampling genkic_bin_setting genkic_dihedral_copying genkic_lowmemory_mode genkic_rama_filter genkic_ramaprepro_sampling genkic_sugars geometric_solvation glycan_anomers glycan_clash_check glycan_refinment glycan_relax glycan_sequon_scanner glycan_tree_relax glycomutagenesis glycopeptidedocking glycopeptidedocking_diglyco_long glycosylation grid_scores_features hbnet hbnet_asymm hbnet_energy hbnet_energy_rosettascripts_linear hbnet_energy_symm hbnet_use_input_rot hbonds hbonds_sp2 hbondstoresidue_selector hbs_design header_using_check helical_bundle helical_bundle_nonideal helical_bundle_predict helical_bundle_predict_psipred helical_bundle_predict_psipred_with_helix_globals helical_bundle_predict_sequence helical_bundle_predict_skipping_residues helix_from_sequence hierarchical_clustering homodimer_fnd_ref2015_memb hotspot_graft hotspot_hashing hotspot_stub_constraints hshash_utils hts_io hybridization hydrate hydrate_relax identify_cdr_clusters ig_dump include_cc_check interaction_graph_summary_metric interface_energy inv_kin_lig_loop_design inverse_rotamer_remodel iphold jd2test_PDBIO jd2test_PDBin_mmCIFout jd2test_PDBin_mmCIFout_extra_data_separate jd2test_mmCIFIO jd2test_mmCIFin_PDBout job_definition_script_vars jrelax jscore kinemage_grid_output kinematic_looprelax ld_converter ligand_database_io ligand_dock_7cpa ligand_dock_cholesterol ligand_dock_ensemble ligand_dock_grid ligand_dock_script ligand_motif_design ligand_motif_discovery ligand_motif_identification ligand_water_docking longest_continuous_polar_segment_filter loop_creation loop_grower_N_term_symm loop_hash loop_modeling make_and_perturb_bundle_multirepeat make_exemplar make_mainchain_potential make_mainchain_potential_symm make_mainchain_potential_symm_preproline make_rot_lib make_symmdef_file match_1c2t match_1n9l match_6cpa match_xml measure_lcaa_radii membrane_abinitio membrane_relax membrane_relax_hbond metal_setup metalloprotein_abrelax metalloprotein_broker metropolis_hastings mf_fixbb_des mf_fixbb_sc mf_flexbb_sc mg_modeler mg_modeler_lores mhc_epitope mhc_epitope_nmer_preload min_pack_min minimize_6Dloopclose minimize_with_elec_dens mirror_symm mixed_monte_carlo mm_params mmtfIO_score_test molfile_to_params molfile_to_params_polymer motif_dna_packer_design motif_extraction motif_score_filter mp_dock mp_dock_ensemble mp_dock_prepack mp_dock_setup 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[2025-02-07 20:34:03.880256]\r\n\nCompare(...): Marking as \"Script failed\" due to presense of .test_did_not_run.log or .test_got_timeout_kill.log file!\n", "state": "script failed" }, "code_template_tests_unit": { "log": "", "state": "passed" }, "coenzymes": { "log": "", "state": "passed" }, "combine_silent": { "log": "", "state": "passed" }, "composition_energy_layers": { "log": "", "state": "passed" }, "constel": { "log": "", "state": "passed" }, "constraints_metric": { "log": "", "state": "passed" }, "contactMap": { "log": "", "state": "passed" }, "continuous_sewing_hasher": { "log": "", "state": "passed" }, "control_flow_rs": { "log": "", "state": "passed" }, "copy_rotamer_mover": { "log": "", "state": "passed" }, "count_cycpep_sequences": { "log": "", "state": "passed" }, "coupled_moves": { "log": "", "state": "passed" }, "crankshaft_flip": { "log": "", "state": "passed" }, "create_clash-based_repack_shell": { "log": "", "state": "passed" }, "create_sequence_motif": { "log": "", "state": "passed" }, "crossaln": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_asymm": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_c2_symmetry": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_s2_symm": { "log": "", "state": "passed" }, "crosslinkermover_lanthionine": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/log and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/log differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0001.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0001.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0003.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0003.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0004.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0004.pdb differ\r\nOnly in /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine: S_0005.pdb\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/score.sc and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/log /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/log\r\n225,227c225,227\r\n< protocols.relax.FastRelax: CMD: repeat 281.279 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 281.279 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 236.972 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 287.764 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 287.764 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 243.458 0 0 0.022\r\n231,235c231,235\r\n< protocols.relax.FastRelax: CMD: repack 236.972 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 237.48 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 20.5053 0.941668 0.941668 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 20.5053 0.941668 0.941668 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.4383 0.941668 0.941668 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 243.458 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 243.965 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 26.6479 1.07567 1.07567 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 26.6479 1.07567 1.07567 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.2301 1.07567 1.07567 0.14575\r\n239,243c239,243\r\n< protocols.relax.FastRelax: CMD: repack 24.4383 0.941668 0.941668 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.714 0.941668 0.941668 0.154\r\n< protocols.relax.FastRelax: CMD: min 19.4359 1.04161 1.04161 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 19.4359 1.04161 1.04161 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.4382 1.04161 1.04161 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 29.2301 1.07567 1.07567 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.4111 1.07567 1.07567 0.154\r\n> protocols.relax.FastRelax: CMD: min 29.4017 1.0756 1.0756 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.4017 1.0756 1.0756 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.7631 1.0756 1.0756 0.30745\r\n247,251c247,251\r\n< protocols.relax.FastRelax: CMD: repack 21.4382 1.04161 1.04161 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.596 1.04161 1.04161 0.31955\r\n< protocols.relax.FastRelax: CMD: min 18.7008 1.15241 1.15241 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 18.7008 1.15241 1.15241 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.0227 1.15241 1.15241 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 32.7631 1.0756 1.0756 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.0281 1.0756 1.0756 0.31955\r\n> protocols.relax.FastRelax: CMD: min 29.1133 0.997266 0.997266 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.1133 0.997266 0.997266 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30.6546 0.997266 0.997266 0.55\r\n255,259c255,259\r\n< protocols.relax.FastRelax: CMD: repack 20.0227 1.15241 1.15241 0.55\r\n< protocols.relax.FastRelax: CMD: min 20.0185 1.15226 1.15226 0.55\r\n< protocols.relax.FastRelax: MRP: 0 20.0185 20.0185 1.15226 1.15226 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 20.0185 1.15226 1.15226 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 20.0185 1.15226 1.15226 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 30.6546 0.997266 0.997266 0.55\r\n> protocols.relax.FastRelax: CMD: min 30.6314 0.997214 0.997214 0.55\r\n> protocols.relax.FastRelax: MRP: 0 30.6314 30.6314 0.997214 0.997214 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 30.6314 0.997214 0.997214 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 30.6314 0.997214 0.997214 0.55\r\n348,350c348,350\r\n< protocols.relax.FastRelax: CMD: repeat 590.616 3.89161 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 590.616 3.89161 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 256.266 3.89161 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 598.483 3.89161 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 598.483 3.89161 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 264.133 3.89161 0 0.022\r\n354,358c354,358\r\n< protocols.relax.FastRelax: CMD: repack 256.266 3.89161 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 260.097 3.89161 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 14.5796 3.51676 1.45049 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 14.5796 3.51676 1.45049 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.246 3.51676 1.45049 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 264.133 3.89161 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 267.964 3.89161 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 24.4446 3.50609 1.53918 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 24.4446 3.50609 1.53918 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.252 3.50609 1.53918 0.14575\r\n362,366c362,366\r\n< protocols.relax.FastRelax: CMD: repack 20.246 3.51676 1.45049 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.6432 3.51676 1.45049 0.154\r\n< protocols.relax.FastRelax: CMD: min 14.4924 3.54065 1.60125 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 14.4924 3.54065 1.60125 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 16.2374 3.54065 1.60125 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 29.252 3.50609 1.53918 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.589 3.50609 1.53918 0.154\r\n> protocols.relax.FastRelax: CMD: min 21.984 3.55665 1.58141 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 21.984 3.55665 1.58141 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 23.6996 3.55665 1.58141 0.30745\r\n370,374c370,374\r\n< protocols.relax.FastRelax: CMD: repack 16.2374 3.54065 1.60125 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 16.375 3.54065 1.60125 0.31955\r\n< protocols.relax.FastRelax: CMD: min 12.9842 3.56351 1.63594 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 12.9842 3.56351 1.63594 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 14.2935 3.56351 1.63594 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 23.6996 3.55665 1.58141 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 23.8349 3.55665 1.58141 0.31955\r\n> protocols.relax.FastRelax: CMD: min 23.5411 3.51803 1.63756 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 23.5411 3.51803 1.63756 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 25.4158 3.51803 1.63756 0.55\r\n376c376\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n378,382c378,382\r\n< protocols.relax.FastRelax: CMD: repack 14.2935 3.56351 1.63594 0.55\r\n< protocols.relax.FastRelax: CMD: min 12.8524 3.60763 1.64896 0.55\r\n< protocols.relax.FastRelax: MRP: 0 12.8524 12.8524 3.60763 1.64896 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 12.8524 3.60763 1.64896 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 12.8524 3.60763 1.64896 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 25.4158 3.51803 1.63756 0.55\r\n> protocols.relax.FastRelax: CMD: min 23.3874 3.38496 1.85767 0.55\r\n> protocols.relax.FastRelax: MRP: 0 23.3874 23.3874 3.38496 1.85767 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 23.3874 3.38496 1.85767 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 23.3874 3.38496 1.85767 0.55\r\n424,425c424,427\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 3.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 2.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 2.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 2.\r\n429,431c431,433\r\n< protocols.relax.FastRelax: CMD: repeat 665.598 2.90338 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 665.598 2.90338 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 237.86 2.90338 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 321.125 2.91817 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 321.125 2.91817 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 239.917 2.91817 0 0.022\r\n433c435\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n435,439c437,441\r\n< protocols.relax.FastRelax: CMD: repack 237.86 2.90338 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 242.761 2.90338 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 21.1715 3.03155 0.925265 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.1715 3.03155 0.925265 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 23.9397 3.03155 0.925265 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 239.917 2.91817 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 240.848 2.91817 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 23.8715 3.41791 0.874843 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 23.8715 3.41791 0.874843 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.9377 3.41791 0.874843 0.14575\r\n443,447c445,449\r\n< protocols.relax.FastRelax: CMD: repack 23.9397 3.03155 0.925265 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.1337 3.03155 0.925265 0.154\r\n< protocols.relax.FastRelax: CMD: min 24.1268 3.03153 0.92519 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 24.1268 3.03153 0.92519 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 27.7408 3.03153 0.92519 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 28.9377 3.41791 0.874843 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.2928 3.41791 0.874843 0.154\r\n> protocols.relax.FastRelax: CMD: min 25.3868 3.45948 1.01238 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 25.3868 3.45948 1.01238 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.0842 3.45948 1.01238 0.30745\r\n451,455c453,457\r\n< protocols.relax.FastRelax: CMD: repack 27.7408 3.03153 0.92519 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 28.0258 3.03153 0.92519 0.31955\r\n< protocols.relax.FastRelax: CMD: min 27.9932 3.03177 0.925657 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 27.9932 3.03177 0.925657 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 33.3774 3.03177 0.925657 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 28.0842 3.45948 1.01238 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.2969 3.45948 1.01238 0.31955\r\n> protocols.relax.FastRelax: CMD: min 28.2807 3.45953 1.01265 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 28.2807 3.45953 1.01265 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.3235 3.45953 1.01265 0.55\r\n459,463c461,465\r\n< protocols.relax.FastRelax: CMD: repack 33.3774 3.03177 0.925657 0.55\r\n< protocols.relax.FastRelax: CMD: min 15.5231 3.02098 1.70933 0.55\r\n< protocols.relax.FastRelax: MRP: 0 15.5231 15.5231 3.02098 1.70933 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 15.5231 3.02098 1.70933 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 15.5231 3.02098 1.70933 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 32.3235 3.45953 1.01265 0.55\r\n> protocols.relax.FastRelax: CMD: min 14.8906 4.18669 2.61513 0.55\r\n> protocols.relax.FastRelax: MRP: 0 14.8906 14.8906 4.18669 2.61513 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 14.8906 4.18669 2.61513 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 14.8906 4.18669 2.61513 0.55\r\n505,507c507,547\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n< protocols.rosetta_scripts.ParsedProtocol: Mover GeneralizedKIC reports failure!\r\n< protocols.jd2.JobDistributor: [ WARNING ] S_0005 reported failure 1 times and will no longer retry (permanent failure)\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3.\r\n> protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - frlx=======================\r\n> protocols.relax.FastRelax: CMD: repeat 1265.08 2.75593 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 1265.08 2.75593 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 266.682 2.75593 0 0.022\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 266.682 2.75593 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 278.122 2.75593 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 27.0482 2.77242 1.17817 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 27.0482 2.77242 1.17817 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.9285 2.77242 1.17817 0.14575\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 29.9285 2.77242 1.17817 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30.1304 2.77242 1.17817 0.154\r\n> protocols.relax.FastRelax: CMD: min 30.1196 2.77247 1.17839 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 30.1196 2.77247 1.17839 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.8553 2.77247 1.17839 0.30745\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 33.8553 2.77247 1.17839 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 34.1498 2.77247 1.17839 0.31955\r\n> protocols.relax.FastRelax: CMD: min 23.954 2.78205 1.40419 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 23.954 2.78205 1.40419 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.5733 2.78205 1.40419 0.55\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DALA:C-conjugated\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 24.5733 2.78205 1.40419 0.55\r\n> protocols.relax.FastRelax: CMD: min 24.5732 2.78205 1.40419 0.55\r\n> protocols.relax.FastRelax: MRP: 0 24.5732 24.5732 2.78205 1.40419 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 24.5732 2.78205 1.40419 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 24.5732 2.78205 1.40419 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0001.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0001.pdb\r\n14c14\r\n< ATOM 4 O GLY A 1 6.091 2.632 -4.125 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 6.076 2.623 -4.116 1.00 0.00 O \r\n20,90c20,90\r\n< HETATM 10 N DAL A 2 7.536 1.482 -2.839 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 7.565 2.483 -1.781 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 6.191 2.653 -1.144 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 5.446 1.686 -0.987 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 8.594 2.108 -0.724 1.00 0.00 C \r\n< HETATM 15 V1 DAL A 2 9.774 3.410 -0.302 1.00 0.00 X \r\n< HETATM 16 H DAL A 2 8.099 0.649 -2.744 1.00 0.00 H \r\n< HETATM 17 HA DAL A 2 7.847 3.438 -2.225 1.00 0.00 H \r\n< HETATM 18 1HB DAL A 2 9.187 1.252 -1.078 1.00 0.00 H \r\n< HETATM 19 2HB DAL A 2 8.080 1.837 0.209 1.00 0.00 H \r\n< ATOM 20 N GLY A 3 5.861 3.887 -0.781 1.00 0.00 N \r\n< ATOM 21 CA GLY A 3 4.667 4.160 0.010 1.00 0.00 C \r\n< ATOM 22 C GLY A 3 4.556 5.641 0.348 1.00 0.00 C \r\n< ATOM 23 O GLY A 3 5.416 6.439 -0.026 1.00 0.00 O \r\n< ATOM 24 H GLY A 3 6.453 4.657 -1.059 1.00 0.00 H \r\n< ATOM 25 1HA GLY A 3 3.784 3.842 -0.544 1.00 0.00 H \r\n< ATOM 26 2HA GLY A 3 4.698 3.575 0.929 1.00 0.00 H \r\n< ATOM 27 N GLY A 4 3.492 6.003 1.056 1.00 0.00 N \r\n< ATOM 28 CA GLY A 4 3.233 7.398 1.390 1.00 0.00 C \r\n< ATOM 29 C GLY A 4 3.575 7.689 2.846 1.00 0.00 C \r\n< ATOM 30 O GLY A 4 3.205 8.732 3.385 1.00 0.00 O \r\n< ATOM 31 H GLY A 4 2.846 5.294 1.371 1.00 0.00 H \r\n< ATOM 32 1HA GLY A 4 3.821 8.044 0.739 1.00 0.00 H \r\n< ATOM 33 2HA GLY A 4 2.183 7.627 1.207 1.00 0.00 H \r\n< ATOM 34 N GLY A 5 4.285 6.760 3.478 1.00 0.00 N \r\n< ATOM 35 CA GLY A 5 4.544 6.837 4.911 1.00 0.00 C \r\n< ATOM 36 C GLY A 5 5.884 7.504 5.193 1.00 0.00 C \r\n< ATOM 37 O GLY A 5 6.537 8.018 4.285 1.00 0.00 O \r\n< ATOM 38 H GLY A 5 4.655 5.981 2.952 1.00 0.00 H \r\n< ATOM 39 1HA GLY A 5 3.745 7.398 5.395 1.00 0.00 H \r\n< ATOM 40 2HA GLY A 5 4.536 5.834 5.336 1.00 0.00 H \r\n< ATOM 41 N GLY A 6 6.289 7.493 6.459 1.00 0.00 N \r\n< ATOM 42 CA GLY A 6 7.543 8.116 6.867 1.00 0.00 C \r\n< ATOM 43 C GLY A 6 8.464 7.108 7.543 1.00 0.00 C \r\n< ATOM 44 O GLY A 6 8.046 6.002 7.884 1.00 0.00 O \r\n< ATOM 45 H GLY A 6 5.714 7.042 7.156 1.00 0.00 H \r\n< ATOM 46 1HA GLY A 6 8.040 8.540 5.994 1.00 0.00 H \r\n< ATOM 47 2HA GLY A 6 7.335 8.939 7.550 1.00 0.00 H \r\n< ATOM 48 N GLY A 7 9.720 7.498 7.735 1.00 0.00 N \r\n< ATOM 49 CA GLY A 7 10.738 6.582 8.235 1.00 0.00 C \r\n< ATOM 50 C GLY A 7 11.277 5.694 7.121 1.00 0.00 C \r\n< ATOM 51 O GLY A 7 11.815 4.617 7.377 1.00 0.00 O \r\n< ATOM 52 H GLY A 7 9.976 8.453 7.528 1.00 0.00 H \r\n< ATOM 53 1HA GLY A 7 11.554 7.152 8.678 1.00 0.00 H \r\n< ATOM 54 2HA GLY A 7 10.314 5.963 9.025 1.00 0.00 H \r\n< ATOM 55 N GLY A 8 11.129 6.153 5.882 1.00 0.00 N \r\n< ATOM 56 CA GLY A 8 11.338 5.299 4.719 1.00 0.00 C \r\n< ATOM 57 C GLY A 8 10.013 4.799 4.158 1.00 0.00 C \r\n< ATOM 58 O GLY A 8 9.048 4.605 4.897 1.00 0.00 O \r\n< ATOM 59 H GLY A 8 10.865 7.118 5.743 1.00 0.00 H \r\n< ATOM 60 1HA GLY A 8 11.876 5.856 3.952 1.00 0.00 H \r\n< ATOM 61 2HA GLY A 8 11.962 4.451 4.998 1.00 0.00 H \r\n< ATOM 62 N CYS A 9 9.973 4.592 2.846 1.00 0.00 N \r\n< ATOM 63 CA CYS A 9 8.731 4.249 2.162 1.00 0.00 C \r\n< ATOM 64 C CYS A 9 8.409 2.768 2.314 1.00 0.00 C \r\n< ATOM 65 O CYS A 9 9.276 1.967 2.664 1.00 0.00 O \r\n< ATOM 66 CB CYS A 9 8.823 4.596 0.676 1.00 0.00 C \r\n< ATOM 67 SG CYS A 9 9.770 3.405 -0.303 1.00 0.00 S \r\n< ATOM 68 V1 CYS A 9 8.599 2.114 -0.723 1.00 0.00 X \r\n< ATOM 69 H CYS A 9 10.824 4.674 2.308 1.00 0.00 H \r\n< ATOM 70 HA CYS A 9 7.921 4.829 2.604 1.00 0.00 H \r\n< ATOM 71 1HB CYS A 9 7.819 4.657 0.254 1.00 0.00 H \r\n< ATOM 72 2HB CYS A 9 9.288 5.574 0.558 1.00 0.00 H \r\n< ATOM 73 N GLY A 10 7.157 2.410 2.051 1.00 0.00 N \r\n< ATOM 74 CA GLY A 10 6.719 1.023 2.153 1.00 0.00 C \r\n< ATOM 75 C GLY A 10 5.723 0.843 3.291 1.00 0.00 C \r\n< ATOM 76 O GLY A 10 5.384 1.799 3.989 1.00 0.00 O \r\n< ATOM 77 OXT GLY A 10 5.260 -0.241 3.517 1.00 0.00 O \r\n< ATOM 78 H GLY A 10 6.492 3.117 1.772 1.00 0.00 H \r\n< ATOM 79 1HA GLY A 10 6.262 0.716 1.213 1.00 0.00 H \r\n< ATOM 80 2HA GLY A 10 7.584 0.380 2.316 1.00 0.00 H \r\n---\r\n> HETATM 10 N DAL A 2 7.552 1.492 -2.850 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 7.577 2.490 -1.788 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 6.212 2.623 -1.125 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 5.515 1.631 -0.912 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 8.635 2.136 -0.753 1.00 0.00 C \r\n> HETATM 15 V1 DAL A 2 9.864 3.423 -0.437 1.00 0.00 X \r\n> HETATM 16 H DAL A 2 8.132 0.669 -2.765 1.00 0.00 H \r\n> HETATM 17 HA DAL A 2 7.828 3.453 -2.234 1.00 0.00 H \r\n> HETATM 18 1HB DAL A 2 9.191 1.247 -1.085 1.00 0.00 H \r\n> HETATM 19 2HB DAL A 2 8.149 1.925 0.211 1.00 0.00 H \r\n> ATOM 20 N GLY A 3 5.835 3.855 -0.801 1.00 0.00 N \r\n> ATOM 21 CA GLY A 3 4.635 4.107 -0.012 1.00 0.00 C \r\n> ATOM 22 C GLY A 3 4.336 5.598 0.076 1.00 0.00 C \r\n> ATOM 23 O GLY A 3 5.118 6.426 -0.391 1.00 0.00 O \r\n> ATOM 24 H GLY A 3 6.395 4.638 -1.109 1.00 0.00 H \r\n> ATOM 25 1HA GLY A 3 3.789 3.588 -0.462 1.00 0.00 H \r\n> ATOM 26 2HA GLY A 3 4.766 3.699 0.990 1.00 0.00 H \r\n> ATOM 27 N GLY A 4 3.200 5.934 0.677 1.00 0.00 N \r\n> ATOM 28 CA GLY A 4 2.754 7.320 0.753 1.00 0.00 C \r\n> ATOM 29 C GLY A 4 2.974 7.894 2.147 1.00 0.00 C \r\n> ATOM 30 O GLY A 4 2.466 8.966 2.475 1.00 0.00 O \r\n> ATOM 31 H GLY A 4 2.630 5.210 1.092 1.00 0.00 H \r\n> ATOM 32 1HA GLY A 4 3.296 7.917 0.021 1.00 0.00 H \r\n> ATOM 33 2HA GLY A 4 1.697 7.377 0.495 1.00 0.00 H \r\n> ATOM 34 N GLY A 5 3.735 7.173 2.965 1.00 0.00 N \r\n> ATOM 35 CA GLY A 5 3.947 7.561 4.354 1.00 0.00 C \r\n> ATOM 36 C GLY A 5 5.248 8.337 4.517 1.00 0.00 C \r\n> ATOM 37 O GLY A 5 5.906 8.677 3.534 1.00 0.00 O \r\n> ATOM 38 H GLY A 5 4.177 6.336 2.614 1.00 0.00 H \r\n> ATOM 39 1HA GLY A 5 3.110 8.171 4.693 1.00 0.00 H \r\n> ATOM 40 2HA GLY A 5 3.970 6.670 4.981 1.00 0.00 H \r\n> ATOM 41 N GLY A 6 5.614 8.613 5.764 1.00 0.00 N \r\n> ATOM 42 CA GLY A 6 6.837 9.349 6.058 1.00 0.00 C \r\n> ATOM 43 C GLY A 6 7.830 8.484 6.823 1.00 0.00 C \r\n> ATOM 44 O GLY A 6 7.479 7.417 7.327 1.00 0.00 O \r\n> ATOM 45 H GLY A 6 5.029 8.306 6.528 1.00 0.00 H \r\n> ATOM 46 1HA GLY A 6 7.289 9.691 5.127 1.00 0.00 H \r\n> ATOM 47 2HA GLY A 6 6.596 10.237 6.643 1.00 0.00 H \r\n> ATOM 48 N GLY A 7 9.072 8.950 6.908 1.00 0.00 N \r\n> ATOM 49 CA GLY A 7 10.129 8.198 7.572 1.00 0.00 C \r\n> ATOM 50 C GLY A 7 10.810 7.235 6.607 1.00 0.00 C \r\n> ATOM 51 O GLY A 7 11.604 6.389 7.017 1.00 0.00 O \r\n> ATOM 52 H GLY A 7 9.288 9.849 6.501 1.00 0.00 H \r\n> ATOM 53 1HA GLY A 7 10.865 8.889 7.982 1.00 0.00 H \r\n> ATOM 54 2HA GLY A 7 9.709 7.642 8.410 1.00 0.00 H \r\n> ATOM 55 N GLY A 8 10.494 7.369 5.324 1.00 0.00 N \r\n> ATOM 56 CA GLY A 8 10.907 6.390 4.326 1.00 0.00 C \r\n> ATOM 57 C GLY A 8 9.705 5.662 3.738 1.00 0.00 C \r\n> ATOM 58 O GLY A 8 8.705 5.441 4.422 1.00 0.00 O \r\n> ATOM 59 H GLY A 8 9.953 8.171 5.032 1.00 0.00 H \r\n> ATOM 60 1HA GLY A 8 11.458 6.890 3.531 1.00 0.00 H \r\n> ATOM 61 2HA GLY A 8 11.585 5.669 4.783 1.00 0.00 H \r\n> ATOM 62 N CYS A 9 9.808 5.292 2.466 1.00 0.00 N \r\n> ATOM 63 CA CYS A 9 8.675 4.737 1.736 1.00 0.00 C \r\n> ATOM 64 C CYS A 9 8.419 3.288 2.133 1.00 0.00 C \r\n> ATOM 65 O CYS A 9 9.308 2.611 2.649 1.00 0.00 O \r\n> ATOM 66 CB CYS A 9 8.918 4.811 0.228 1.00 0.00 C \r\n> ATOM 67 SG CYS A 9 9.860 3.418 -0.438 1.00 0.00 S \r\n> ATOM 68 V1 CYS A 9 8.640 2.141 -0.751 1.00 0.00 X \r\n> ATOM 69 H CYS A 9 10.694 5.398 1.993 1.00 0.00 H \r\n> ATOM 70 HA CYS A 9 7.788 5.324 1.974 1.00 0.00 H \r\n> ATOM 71 1HB CYS A 9 7.961 4.852 -0.293 1.00 0.00 H \r\n> ATOM 72 2HB CYS A 9 9.459 5.728 -0.008 1.00 0.00 H \r\n> ATOM 73 N GLY A 10 7.201 2.819 1.888 1.00 0.00 N \r\n> ATOM 74 CA GLY A 10 6.829 1.446 2.209 1.00 0.00 C \r\n> ATOM 75 C GLY A 10 5.511 1.396 2.970 1.00 0.00 C \r\n> ATOM 76 O GLY A 10 4.899 2.429 3.240 1.00 0.00 O \r\n> ATOM 77 OXT GLY A 10 5.057 0.340 3.314 1.00 0.00 O \r\n> ATOM 78 H GLY A 10 6.514 3.429 1.469 1.00 0.00 H \r\n> ATOM 79 1HA GLY A 10 6.745 0.868 1.290 1.00 0.00 H \r\n> ATOM 80 2HA GLY A 10 7.617 0.987 2.807 1.00 0.00 H \r\n188,198c188,198\r\n< pose -12.1656 3.15079 10.7502 0.00555 0.05015 -1.53959 3.58277 0 0 0 0 0 0 0.98584 0 0.03117 -5.52247 0 2.1471 0.85244 -7.07013 0 10.9648 0 13.7955 0 20.0185\r\n< GLY:NtermProteinFull_1 -0.48581 0.03201 0.73098 6e-05 0 -0.16109 0.65223 0 0 0 0 0 0 0 0 0 0 0 0.00827 0 0 0 0.79816 0 0 0 1.57482\r\n< DALA:C-conjugated_2 -1.8857 0.72823 1.08696 0.00021 0 -0.43321 0.72173 0 0 0 0 0 0 0.49292 0 0.01558 -2.76123 0 0.31216 0 -0.1007 0 1.32468 0 -0.42927 0 -0.92764\r\n< GLY_3 -1.95437 0.67388 1.61885 0.00014 0 -0.06231 0.35994 0 0 0 0 0 0 0 0 0 0 0 0.05018 0 -1.31883 0 0.79816 0 0.95432 0 1.11995\r\n< GLY_4 -0.40346 0.04145 0.54925 6e-05 0 -0.06509 0.01524 0 0 0 0 0 0 0 0 0 0 0 0.30664 0 -1.11217 0 0.79816 0 2.44851 0 2.5786\r\n< GLY_5 -0.87781 0.08807 1.08154 0.00012 0 -0.18383 -0.01289 0 0 0 0 0 0 0 0 0 0 0 0.00545 0 -1.22781 0 0.79816 0 2.30305 0 1.97405\r\n< GLY_6 -0.8676 0.09015 0.95396 0.00011 0 -0.11119 0.8601 0 0 0 0 0 0 0 0 0 0 0 0.25907 0 -1.12236 0 0.79816 0 2.81498 0 3.67539\r\n< GLY_7 -0.42547 0.03253 0.60426 8e-05 0 -0.02471 0.53066 0 0 0 0 0 0 0 0 0 0 0 0.94421 0 -0.95519 0 0.79816 0 2.45736 0 3.96189\r\n< GLY_8 -1.26214 0.08577 1.53559 6e-05 0 -0.12281 0.6155 0 0 0 0 0 0 0 0 0 0 0 0.23673 0 -1.36701 0 0.79816 0 2.21855 0 2.73839\r\n< CYS:SidechainConjugation_9 -2.3288 1.01029 1.0243 0.00459 0.05015 -0.21627 0.4419 0 0 0 0 0 0 0.49292 0 0.01558 -2.76123 0 0.02437 0.85244 0.13394 0 3.25479 0 1.18302 0 3.18199\r\n< GLY:CtermProteinFull_10 -1.6744 0.3684 1.56451 0.00014 0 -0.15908 -0.60164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.15501 0 0.14107\r\n---\r\n> pose -12.3549 3.68353 11.2251 0.00723 0.05444 -1.608 2.99683 0 0 0 0 0 0 0.98451 0 0.03072 4.96552 0 1.3389 1.50986 -6.93508 0 10.9648 0 13.768 0 30.6314\r\n> GLY:NtermProteinFull_1 -0.50087 0.03021 0.74147 6e-05 0 -0.16112 0.64115 0 0 0 0 0 0 0 0 0 0 0 0.01494 0 0 0 0.79816 0 0 0 1.564\r\n> DALA:C-conjugated_2 -2.01365 0.94123 1.22365 0.00023 0 -0.47636 0.95565 0 0 0 0 0 0 0.49225 0 0.01536 2.48276 0 0.23249 0 -0.03872 0 1.32468 0 -0.41331 0 4.72626\r\n> GLY_3 -2.14182 0.70021 1.91401 0.00013 0 -0.04291 0.05835 0 0 0 0 0 0 0 0 0 0 0 0.08533 0 -1.26953 0 0.79816 0 0.98924 0 1.09118\r\n> GLY_4 -0.4014 0.04498 0.59583 6e-05 0 -0.07089 0.01347 0 0 0 0 0 0 0 0 0 0 0 0.10689 0 -1.11255 0 0.79816 0 2.45494 0 2.4295\r\n> GLY_5 -0.80259 0.08792 1.05827 0.00012 0 -0.16143 -0.03155 0 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 0 0.79816 0 2.29956 0 2.02356\r\n> GLY_6 -0.76108 0.10322 0.86561 0.00011 0 -0.11287 0.84985 0 0 0 0 0 0 0 0 0 0 0 0.02595 0 -1.12174 0 0.79816 0 2.79373 0 3.44094\r\n> GLY_7 -0.37813 0.04712 0.51928 6e-05 0 -0.05102 0.39718 0 0 0 0 0 0 0 0 0 0 0 0.52029 0 -1.06159 0 0.79816 0 2.3561 0 3.14745\r\n> GLY_8 -1.12796 0.10917 1.42069 5e-05 0 -0.13692 0.51371 0 0 0 0 0 0 0 0 0 0 0 0.3244 0 -1.33195 0 0.79816 0 2.24494 0 2.8143\r\n> CYS:SidechainConjugation_9 -2.27772 0.93594 0.91824 0.00629 0.05444 -0.21597 0.45101 0 0 0 0 0 0 0.49225 0 0.01536 2.48276 0 0.02859 1.50986 0.22588 0 3.25479 0 1.23908 0 9.12082\r\n> GLY:CtermProteinFull_10 -1.94968 0.68353 1.96808 0.00014 0 -0.1785 -0.85198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.19633 0 0.27342\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0003.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0003.pdb\r\n14c14\r\n< ATOM 4 O GLY A 1 3.717 2.224 0.691 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 3.389 2.347 0.872 1.00 0.00 O \r\n20,90c20,90\r\n< HETATM 10 N DAL A 2 4.557 2.909 2.662 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 4.885 4.248 2.187 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 3.663 4.935 1.591 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 2.556 4.820 2.117 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 5.463 5.085 3.319 1.00 0.00 C \r\n< HETATM 15 V1 DAL A 2 6.558 4.199 4.450 1.00 0.00 X \r\n< HETATM 16 H DAL A 2 4.731 2.674 3.629 1.00 0.00 H \r\n< HETATM 17 HA DAL A 2 5.633 4.154 1.400 1.00 0.00 H \r\n< HETATM 18 1HB DAL A 2 4.644 5.491 3.930 1.00 0.00 H \r\n< HETATM 19 2HB DAL A 2 6.052 5.914 2.898 1.00 0.00 H \r\n< ATOM 20 N GLY A 3 3.871 5.649 0.490 1.00 0.00 N \r\n< ATOM 21 CA GLY A 3 2.775 6.294 -0.224 1.00 0.00 C \r\n< ATOM 22 C GLY A 3 2.614 5.715 -1.624 1.00 0.00 C \r\n< ATOM 23 O GLY A 3 1.905 6.276 -2.459 1.00 0.00 O \r\n< ATOM 24 H GLY A 3 4.813 5.749 0.138 1.00 0.00 H \r\n< ATOM 25 1HA GLY A 3 1.849 6.163 0.337 1.00 0.00 H \r\n< ATOM 26 2HA GLY A 3 2.963 7.365 -0.288 1.00 0.00 H \r\n< ATOM 27 N GLY A 4 3.275 4.591 -1.874 1.00 0.00 N \r\n< ATOM 28 CA GLY A 4 3.349 4.028 -3.216 1.00 0.00 C \r\n< ATOM 29 C GLY A 4 3.471 2.510 -3.171 1.00 0.00 C \r\n< ATOM 30 O GLY A 4 3.496 1.848 -4.209 1.00 0.00 O \r\n< ATOM 31 H GLY A 4 3.739 4.114 -1.114 1.00 0.00 H \r\n< ATOM 32 1HA GLY A 4 2.459 4.308 -3.778 1.00 0.00 H \r\n< ATOM 33 2HA GLY A 4 4.206 4.449 -3.741 1.00 0.00 H \r\n< ATOM 34 N GLY A 5 3.546 1.963 -1.963 1.00 0.00 N \r\n< ATOM 35 CA GLY A 5 3.759 0.532 -1.781 1.00 0.00 C \r\n< ATOM 36 C GLY A 5 5.227 0.223 -1.516 1.00 0.00 C \r\n< ATOM 37 O GLY A 5 6.086 1.099 -1.628 1.00 0.00 O \r\n< ATOM 38 H GLY A 5 3.453 2.554 -1.149 1.00 0.00 H \r\n< ATOM 39 1HA GLY A 5 3.153 0.177 -0.948 1.00 0.00 H \r\n< ATOM 40 2HA GLY A 5 3.426 -0.001 -2.671 1.00 0.00 H \r\n< ATOM 41 N GLY A 6 5.510 -1.027 -1.166 1.00 0.00 N \r\n< ATOM 42 CA GLY A 6 6.874 -1.451 -0.873 1.00 0.00 C \r\n< ATOM 43 C GLY A 6 7.084 -1.634 0.624 1.00 0.00 C \r\n< ATOM 44 O GLY A 6 6.370 -1.049 1.438 1.00 0.00 O \r\n< ATOM 45 H GLY A 6 4.761 -1.701 -1.100 1.00 0.00 H \r\n< ATOM 46 1HA GLY A 6 7.083 -2.386 -1.391 1.00 0.00 H \r\n< ATOM 47 2HA GLY A 6 7.575 -0.709 -1.254 1.00 0.00 H \r\n< ATOM 48 N GLY A 7 8.069 -2.451 0.983 1.00 0.00 N \r\n< ATOM 49 CA GLY A 7 8.340 -2.757 2.382 1.00 0.00 C \r\n< ATOM 50 C GLY A 7 9.492 -1.915 2.917 1.00 0.00 C \r\n< ATOM 51 O GLY A 7 9.949 -2.114 4.042 1.00 0.00 O \r\n< ATOM 52 H GLY A 7 8.645 -2.871 0.267 1.00 0.00 H \r\n< ATOM 53 1HA GLY A 7 7.445 -2.573 2.975 1.00 0.00 H \r\n< ATOM 54 2HA GLY A 7 8.581 -3.815 2.483 1.00 0.00 H \r\n< ATOM 55 N GLY A 8 9.957 -0.973 2.103 1.00 0.00 N \r\n< ATOM 56 CA GLY A 8 11.045 -0.087 2.499 1.00 0.00 C \r\n< ATOM 57 C GLY A 8 10.549 1.014 3.427 1.00 0.00 C \r\n< ATOM 58 O GLY A 8 11.267 1.453 4.325 1.00 0.00 O \r\n< ATOM 59 H GLY A 8 9.546 -0.868 1.186 1.00 0.00 H \r\n< ATOM 60 1HA GLY A 8 11.822 -0.666 2.999 1.00 0.00 H \r\n< ATOM 61 2HA GLY A 8 11.496 0.355 1.611 1.00 0.00 H \r\n< ATOM 62 N CYS A 9 9.317 1.458 3.204 1.00 0.00 N \r\n< ATOM 63 CA CYS A 9 8.650 2.366 4.129 1.00 0.00 C \r\n< ATOM 64 C CYS A 9 7.870 1.599 5.189 1.00 0.00 C \r\n< ATOM 65 O CYS A 9 6.962 0.831 4.870 1.00 0.00 O \r\n< ATOM 66 CB CYS A 9 7.699 3.297 3.378 1.00 0.00 C \r\n< ATOM 67 SG CYS A 9 6.554 4.203 4.446 1.00 0.00 S \r\n< ATOM 68 V1 CYS A 9 5.467 5.082 3.323 1.00 0.00 X \r\n< ATOM 69 H CYS A 9 8.829 1.158 2.372 1.00 0.00 H \r\n< ATOM 70 HA CYS A 9 9.409 2.972 4.626 1.00 0.00 H \r\n< ATOM 71 1HB CYS A 9 8.277 4.026 2.809 1.00 0.00 H \r\n< ATOM 72 2HB CYS A 9 7.110 2.719 2.666 1.00 0.00 H \r\n< ATOM 73 N GLY A 10 8.230 1.810 6.450 1.00 0.00 N \r\n< ATOM 74 CA GLY A 10 7.584 1.115 7.558 1.00 0.00 C \r\n< ATOM 75 C GLY A 10 7.999 1.710 8.897 1.00 0.00 C \r\n< ATOM 76 O GLY A 10 8.785 2.655 8.951 1.00 0.00 O \r\n< ATOM 77 OXT GLY A 10 7.558 1.256 9.917 1.00 0.00 O \r\n< ATOM 78 H GLY A 10 8.970 2.468 6.647 1.00 0.00 H \r\n< ATOM 79 1HA GLY A 10 6.502 1.181 7.446 1.00 0.00 H \r\n< ATOM 80 2HA GLY A 10 7.847 0.058 7.527 1.00 0.00 H \r\n---\r\n> HETATM 10 N DAL A 2 4.927 2.770 2.459 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 5.250 4.098 1.951 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 4.012 4.985 1.901 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 3.132 4.887 2.756 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 6.330 4.744 2.806 1.00 0.00 C \r\n> HETATM 15 V1 DAL A 2 7.719 3.670 3.233 1.00 0.00 X \r\n> HETATM 16 H DAL A 2 5.393 2.434 3.289 1.00 0.00 H \r\n> HETATM 17 HA DAL A 2 5.624 3.989 0.933 1.00 0.00 H \r\n> HETATM 18 1HB DAL A 2 5.892 5.082 3.757 1.00 0.00 H \r\n> HETATM 19 2HB DAL A 2 6.754 5.607 2.272 1.00 0.00 H \r\n> ATOM 20 N GLY A 3 3.951 5.852 0.896 1.00 0.00 N \r\n> ATOM 21 CA GLY A 3 2.802 6.729 0.709 1.00 0.00 C \r\n> ATOM 22 C GLY A 3 2.001 6.332 -0.525 1.00 0.00 C \r\n> ATOM 23 O GLY A 3 0.886 6.809 -0.732 1.00 0.00 O \r\n> ATOM 24 H GLY A 3 4.721 5.904 0.244 1.00 0.00 H \r\n> ATOM 25 1HA GLY A 3 2.163 6.685 1.591 1.00 0.00 H \r\n> ATOM 26 2HA GLY A 3 3.143 7.759 0.610 1.00 0.00 H \r\n> ATOM 27 N GLY A 4 2.577 5.456 -1.341 1.00 0.00 N \r\n> ATOM 28 CA GLY A 4 1.965 5.072 -2.608 1.00 0.00 C \r\n> ATOM 29 C GLY A 4 2.036 3.565 -2.819 1.00 0.00 C \r\n> ATOM 30 O GLY A 4 1.682 3.061 -3.885 1.00 0.00 O \r\n> ATOM 31 H GLY A 4 3.461 5.045 -1.077 1.00 0.00 H \r\n> ATOM 32 1HA GLY A 4 0.925 5.397 -2.623 1.00 0.00 H \r\n> ATOM 33 2HA GLY A 4 2.473 5.582 -3.426 1.00 0.00 H \r\n> ATOM 34 N GLY A 5 2.495 2.850 -1.798 1.00 0.00 N \r\n> ATOM 35 CA GLY A 5 2.725 1.415 -1.910 1.00 0.00 C \r\n> ATOM 36 C GLY A 5 4.165 1.117 -2.308 1.00 0.00 C \r\n> ATOM 37 O GLY A 5 4.981 2.028 -2.447 1.00 0.00 O \r\n> ATOM 38 H GLY A 5 2.689 3.313 -0.921 1.00 0.00 H \r\n> ATOM 39 1HA GLY A 5 2.500 0.935 -0.957 1.00 0.00 H \r\n> ATOM 40 2HA GLY A 5 2.045 0.994 -2.650 1.00 0.00 H \r\n> ATOM 41 N GLY A 6 4.470 -0.163 -2.490 1.00 0.00 N \r\n> ATOM 42 CA GLY A 6 5.801 -0.580 -2.914 1.00 0.00 C \r\n> ATOM 43 C GLY A 6 6.627 -1.073 -1.733 1.00 0.00 C \r\n> ATOM 44 O GLY A 6 6.303 -0.797 -0.578 1.00 0.00 O \r\n> ATOM 45 H GLY A 6 3.762 -0.865 -2.330 1.00 0.00 H \r\n> ATOM 46 1HA GLY A 6 5.715 -1.372 -3.658 1.00 0.00 H \r\n> ATOM 47 2HA GLY A 6 6.309 0.257 -3.394 1.00 0.00 H \r\n> ATOM 48 N GLY A 7 7.696 -1.805 -2.029 1.00 0.00 N \r\n> ATOM 49 CA GLY A 7 8.566 -2.345 -0.991 1.00 0.00 C \r\n> ATOM 50 C GLY A 7 9.820 -1.496 -0.826 1.00 0.00 C \r\n> ATOM 51 O GLY A 7 10.751 -1.878 -0.117 1.00 0.00 O \r\n> ATOM 52 H GLY A 7 7.911 -1.992 -2.998 1.00 0.00 H \r\n> ATOM 53 1HA GLY A 7 8.023 -2.387 -0.047 1.00 0.00 H \r\n> ATOM 54 2HA GLY A 7 8.845 -3.367 -1.246 1.00 0.00 H \r\n> ATOM 55 N GLY A 8 9.838 -0.343 -1.486 1.00 0.00 N \r\n> ATOM 56 CA GLY A 8 10.990 0.549 -1.437 1.00 0.00 C \r\n> ATOM 57 C GLY A 8 10.906 1.494 -0.245 1.00 0.00 C \r\n> ATOM 58 O GLY A 8 11.865 2.198 0.070 1.00 0.00 O \r\n> ATOM 59 H GLY A 8 9.033 -0.077 -2.035 1.00 0.00 H \r\n> ATOM 60 1HA GLY A 8 11.904 -0.040 -1.375 1.00 0.00 H \r\n> ATOM 61 2HA GLY A 8 11.042 1.127 -2.360 1.00 0.00 H \r\n> ATOM 62 N CYS A 9 9.753 1.503 0.415 1.00 0.00 N \r\n> ATOM 63 CA CYS A 9 9.557 2.327 1.602 1.00 0.00 C \r\n> ATOM 64 C CYS A 9 9.941 1.570 2.867 1.00 0.00 C \r\n> ATOM 65 O CYS A 9 9.365 0.527 3.177 1.00 0.00 O \r\n> ATOM 66 CB CYS A 9 8.100 2.780 1.708 1.00 0.00 C \r\n> ATOM 67 SG CYS A 9 7.714 3.675 3.232 1.00 0.00 S \r\n> ATOM 68 V1 CYS A 9 6.335 4.740 2.808 1.00 0.00 X \r\n> ATOM 69 H CYS A 9 8.993 0.925 0.086 1.00 0.00 H \r\n> ATOM 70 HA CYS A 9 10.190 3.210 1.519 1.00 0.00 H \r\n> ATOM 71 1HB CYS A 9 7.859 3.429 0.866 1.00 0.00 H \r\n> ATOM 72 2HB CYS A 9 7.444 1.912 1.651 1.00 0.00 H \r\n> ATOM 73 N GLY A 10 10.917 2.102 3.595 1.00 0.00 N \r\n> ATOM 74 CA GLY A 10 11.399 1.463 4.814 1.00 0.00 C \r\n> ATOM 75 C GLY A 10 12.250 2.420 5.639 1.00 0.00 C \r\n> ATOM 76 O GLY A 10 12.455 3.571 5.254 1.00 0.00 O \r\n> ATOM 77 OXT GLY A 10 12.728 2.055 6.677 1.00 0.00 O \r\n> ATOM 78 H GLY A 10 11.335 2.972 3.297 1.00 0.00 H \r\n> ATOM 79 1HA GLY A 10 10.550 1.121 5.406 1.00 0.00 H \r\n> ATOM 80 2HA GLY A 10 11.985 0.581 4.554 1.00 0.00 H \r\n188,198c188,198\r\n< pose -12.8875 2.0253 12.9721 0.00551 0.04624 -1.22196 -3.01826 0 -0.83314 0 0 0 0 0.98233 0 0.03089 -6.54399 0 1.13037 0.94107 -6.74258 0 10.9648 0 15.0012 0 12.8524\r\n< GLY:NtermProteinFull_1 -2.59284 0.21154 2.35059 0.00012 0 -0.14786 -2.94745 0 0 0 0 0 0 0 0 0 0 0 0.12005 0 0 0 0.79816 0 0 0 -2.2077\r\n< DALA:C-conjugated_2 -1.45645 0.62436 1.6076 0.00017 0 -0.29579 -0.00897 0 0 0 0 0 0 0.49116 0 0.01545 -3.27199 0 0.10969 0 -0.05757 0 1.32468 0 -0.39018 0 -1.30783\r\n< GLY_3 -0.67249 0.05343 0.72021 6e-05 0 0.0092 0.21276 0 0 0 0 0 0 0 0 0 0 0 0.36652 0 -1.11462 0 0.79816 0 0.94483 0 1.31807\r\n< GLY_4 -0.80514 0.06755 0.982 6e-05 0 -0.05155 -0.20214 0 0 0 0 0 0 0 0 0 0 0 0.1067 0 -1.11672 0 0.79816 0 3.37597 0 3.15488\r\n< GLY_5 -1.60106 0.19767 1.74732 0.00011 0 -0.04745 -0.52505 0 0 0 0 0 0 0 0 0 0 0 0.00172 0 -1.233 0 0.79816 0 3.2937 0 2.63213\r\n< GLY_6 -1.25629 0.12452 1.477 8e-05 0 -0.14252 0.13347 0 0 0 0 0 0 0 0 0 0 0 0.0369 0 -1.32275 0 0.79816 0 2.56909 0 2.41766\r\n< GLY_7 -0.78711 0.05851 0.84288 5e-05 0 -0.13709 0.46888 0 0 0 0 0 0 0 0 0 0 0 0.00344 0 -1.10951 0 0.79816 0 2.24048 0 2.37869\r\n< GLY_8 -0.82332 0.08454 0.96731 0.00011 0 -0.08549 0.40911 0 0 0 0 0 0 0 0 0 0 0 0.44957 0 -0.84698 0 0.79816 0 1.92515 0 2.87816\r\n< CYS:SidechainConjugation_9 -2.4023 0.5965 1.78807 0.0046 0.04624 -0.2886 -0.33897 0 0 0 0 0 0 0.49116 0 0.01545 -3.27199 0 -0.06423 0.94107 0.05857 0 3.25479 0 1.02161 0 1.85198\r\n< GLY:CtermProteinFull_10 -0.49051 0.00667 0.48917 0.00015 0 -0.0348 -0.2199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.02058 0 0.56951\r\n---\r\n> pose -11.0664 1.71208 11.2498 0.00433 0.04095 -1.26845 -0.80112 0 -0.18145 0 0 0 0 0.98261 0 0.03093 4.25032 0 0.39965 0.38328 -6.94957 0 10.9648 0 13.6357 0 23.3874\r\n> GLY:NtermProteinFull_1 -1.80715 0.17042 1.76771 6e-05 0 -0.14934 -1.60955 0 0 0 0 0 0 0 0 0 0 0 0.04511 0 0 0 0.79816 0 0 0 -0.78457\r\n> DALA:C-conjugated_2 -1.34603 0.45072 1.31502 0.00015 0 -0.26923 0.10043 0 0 0 0 0 0 0.4913 0 0.01547 2.12516 0 0.05492 0 -0.14867 0 1.32468 0 -0.39581 0 3.71811\r\n> GLY_3 -0.70614 0.0639 0.79221 6e-05 0 -0.01221 0.43393 0 0 0 0 0 0 0 0 0 0 0 0.13276 0 -1.11174 0 0.79816 0 0.839 0 1.22994\r\n> GLY_4 -0.73246 0.06579 0.90283 5e-05 0 -0.05386 0.06405 0 0 0 0 0 0 0 0 0 0 0 0.17097 0 -1.1142 0 0.79816 0 2.88505 0 2.98638\r\n> GLY_5 -1.55082 0.18393 1.77178 0.00012 0 -0.11348 -0.73444 0 0 0 0 0 0 0 0 0 0 0 0.02255 0 -1.16358 0 0.79816 0 2.91089 0 2.12511\r\n> GLY_6 -0.946 0.08565 1.17423 9e-05 0 -0.14676 0.38618 0 0 0 0 0 0 0 0 0 0 0 0.00077 0 -1.29835 0 0.79816 0 2.53208 0 2.58607\r\n> GLY_7 -0.68697 0.10541 0.76406 5e-05 0 -0.14073 0.58101 0 0 0 0 0 0 0 0 0 0 0 0.01057 0 -1.1108 0 0.79816 0 2.23516 0 2.55591\r\n> GLY_8 -0.799 0.09257 0.91929 6e-05 0 -0.09017 0.14084 0 0 0 0 0 0 0 0 0 0 0 0.02604 0 -1.05831 0 0.79816 0 1.77258 0 1.80206\r\n> CYS:SidechainConjugation_9 -2.04686 0.48686 1.42412 0.00353 0.04095 -0.27123 0.02512 0 0 0 0 0 0 0.4913 0 0.01547 2.12516 0 -0.06404 0.38328 0.05608 0 3.25479 0 0.8328 0 6.75733\r\n> GLY:CtermProteinFull_10 -0.44502 0.00683 0.4186 0.00015 0 -0.02145 -0.18871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.02394 0 0.59251\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0004.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0004.pdb\r\n11,90c11,90\r\n< ATOM 1 N GLY A 1 1.218 3.385 2.247 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 2.482 2.802 1.813 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 3.043 3.539 0.604 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 3.183 4.762 0.621 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 0.873 2.883 3.040 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 1.361 4.343 2.496 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 0.552 3.330 1.503 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 3.200 2.839 2.632 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 2.331 1.751 1.565 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 3.363 2.789 -0.444 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 3.896 3.372 -1.670 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 5.202 4.111 -1.407 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 5.457 5.166 -1.986 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 4.101 2.294 -2.724 1.00 0.00 C \r\n< HETATM 15 V1 DAL A 2 4.679 2.887 -4.330 1.00 0.00 X \r\n< HETATM 16 H DAL A 2 3.234 1.788 -0.391 1.00 0.00 H \r\n< HETATM 17 HA DAL A 2 3.171 4.097 -2.043 1.00 0.00 H \r\n< HETATM 18 1HB DAL A 2 3.150 1.773 -2.907 1.00 0.00 H \r\n< HETATM 19 2HB DAL A 2 4.851 1.572 -2.369 1.00 0.00 H \r\n< ATOM 20 N GLY A 3 6.026 3.550 -0.528 1.00 0.00 N \r\n< ATOM 21 CA GLY A 3 7.347 4.102 -0.256 1.00 0.00 C \r\n< ATOM 22 C GLY A 3 8.409 3.446 -1.129 1.00 0.00 C \r\n< ATOM 23 O GLY A 3 8.207 3.248 -2.327 1.00 0.00 O \r\n< ATOM 24 H GLY A 3 5.730 2.719 -0.037 1.00 0.00 H \r\n< ATOM 25 1HA GLY A 3 7.336 5.177 -0.437 1.00 0.00 H \r\n< ATOM 26 2HA GLY A 3 7.594 3.956 0.795 1.00 0.00 H \r\n< ATOM 27 N GLY A 4 9.543 3.111 -0.522 1.00 0.00 N \r\n< ATOM 28 CA GLY A 4 10.669 2.550 -1.258 1.00 0.00 C \r\n< ATOM 29 C GLY A 4 10.581 1.031 -1.326 1.00 0.00 C \r\n< ATOM 30 O GLY A 4 11.584 0.351 -1.546 1.00 0.00 O \r\n< ATOM 31 H GLY A 4 9.625 3.248 0.475 1.00 0.00 H \r\n< ATOM 32 1HA GLY A 4 10.687 2.962 -2.266 1.00 0.00 H \r\n< ATOM 33 2HA GLY A 4 11.601 2.843 -0.775 1.00 0.00 H \r\n< ATOM 34 N GLY A 5 9.377 0.504 -1.136 1.00 0.00 N \r\n< ATOM 35 CA GLY A 5 9.163 -0.939 -1.135 1.00 0.00 C \r\n< ATOM 36 C GLY A 5 8.891 -1.456 -2.541 1.00 0.00 C \r\n< ATOM 37 O GLY A 5 8.911 -2.663 -2.784 1.00 0.00 O \r\n< ATOM 38 H GLY A 5 8.589 1.118 -0.988 1.00 0.00 H \r\n< ATOM 39 1HA GLY A 5 10.040 -1.436 -0.723 1.00 0.00 H \r\n< ATOM 40 2HA GLY A 5 8.322 -1.181 -0.485 1.00 0.00 H \r\n< ATOM 41 N GLY A 6 8.637 -0.536 -3.466 1.00 0.00 N \r\n< ATOM 42 CA GLY A 6 8.413 -0.894 -4.861 1.00 0.00 C \r\n< ATOM 43 C GLY A 6 7.997 0.320 -5.682 1.00 0.00 C \r\n< ATOM 44 O GLY A 6 7.615 1.353 -5.130 1.00 0.00 O \r\n< ATOM 45 H GLY A 6 8.598 0.436 -3.195 1.00 0.00 H \r\n< ATOM 46 1HA GLY A 6 9.323 -1.324 -5.277 1.00 0.00 H \r\n< ATOM 47 2HA GLY A 6 7.640 -1.660 -4.921 1.00 0.00 H \r\n< ATOM 48 N GLY A 7 8.074 0.191 -7.002 1.00 0.00 N \r\n< ATOM 49 CA GLY A 7 7.715 1.281 -7.901 1.00 0.00 C \r\n< ATOM 50 C GLY A 7 6.310 1.096 -8.459 1.00 0.00 C \r\n< ATOM 51 O GLY A 7 5.876 1.843 -9.335 1.00 0.00 O \r\n< ATOM 52 H GLY A 7 8.388 -0.686 -7.393 1.00 0.00 H \r\n< ATOM 53 1HA GLY A 7 7.775 2.229 -7.366 1.00 0.00 H \r\n< ATOM 54 2HA GLY A 7 8.432 1.328 -8.720 1.00 0.00 H \r\n< ATOM 55 N GLY A 8 5.602 0.095 -7.946 1.00 0.00 N \r\n< ATOM 56 CA GLY A 8 4.267 -0.229 -8.434 1.00 0.00 C \r\n< ATOM 57 C GLY A 8 3.193 0.300 -7.494 1.00 0.00 C \r\n< ATOM 58 O GLY A 8 2.150 -0.328 -7.311 1.00 0.00 O \r\n< ATOM 59 H GLY A 8 5.999 -0.456 -7.198 1.00 0.00 H \r\n< ATOM 60 1HA GLY A 8 4.130 0.198 -9.427 1.00 0.00 H \r\n< ATOM 61 2HA GLY A 8 4.169 -1.310 -8.534 1.00 0.00 H \r\n< ATOM 62 N CYS A 9 3.453 1.459 -6.898 1.00 0.00 N \r\n< ATOM 63 CA CYS A 9 2.535 2.046 -5.930 1.00 0.00 C \r\n< ATOM 64 C CYS A 9 1.229 2.465 -6.592 1.00 0.00 C \r\n< ATOM 65 O CYS A 9 1.223 2.946 -7.726 1.00 0.00 O \r\n< ATOM 66 CB CYS A 9 3.171 3.261 -5.254 1.00 0.00 C \r\n< ATOM 67 SG CYS A 9 4.677 2.885 -4.324 1.00 0.00 S \r\n< ATOM 68 V1 CYS A 9 4.103 2.297 -2.730 1.00 0.00 X \r\n< ATOM 69 H CYS A 9 4.309 1.946 -7.123 1.00 0.00 H \r\n< ATOM 70 HA CYS A 9 2.314 1.300 -5.166 1.00 0.00 H \r\n< ATOM 71 1HB CYS A 9 3.418 4.009 -6.007 1.00 0.00 H \r\n< ATOM 72 2HB CYS A 9 2.455 3.712 -4.567 1.00 0.00 H \r\n< ATOM 73 N GLY A 10 0.124 2.281 -5.879 1.00 0.00 N \r\n< ATOM 74 CA GLY A 10 -1.185 2.694 -6.373 1.00 0.00 C \r\n< ATOM 75 C GLY A 10 -2.188 2.822 -5.234 1.00 0.00 C \r\n< ATOM 76 O GLY A 10 -1.856 2.588 -4.072 1.00 0.00 O \r\n< ATOM 77 OXT GLY A 10 -3.318 3.154 -5.464 1.00 0.00 O \r\n< ATOM 78 H GLY A 10 0.191 1.844 -4.971 1.00 0.00 H \r\n< ATOM 79 1HA GLY A 10 -1.093 3.648 -6.891 1.00 0.00 H \r\n< ATOM 80 2HA GLY A 10 -1.545 1.967 -7.100 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 5.810 -1.175 0.521 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 4.482 -0.858 0.008 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 4.499 -0.704 -1.507 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 4.708 -1.674 -2.237 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 5.770 -1.271 1.516 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 6.127 -2.033 0.117 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 6.444 -0.440 0.282 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 3.785 -1.647 0.290 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 4.126 0.064 0.467 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 4.279 0.520 -1.975 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 4.339 0.817 -3.401 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 3.349 -0.036 -4.184 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 3.594 -0.387 -5.338 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 4.072 2.295 -3.646 1.00 0.00 C \r\n> HETATM 15 V1 DAL A 2 4.159 2.818 -5.373 1.00 0.00 X \r\n> HETATM 16 H DAL A 2 4.064 1.263 -1.326 1.00 0.00 H \r\n> HETATM 17 HA DAL A 2 5.341 0.576 -3.755 1.00 0.00 H \r\n> HETATM 18 1HB DAL A 2 4.813 2.897 -3.099 1.00 0.00 H \r\n> HETATM 19 2HB DAL A 2 3.062 2.549 -3.293 1.00 0.00 H \r\n> ATOM 20 N GLY A 3 2.230 -0.367 -3.549 1.00 0.00 N \r\n> ATOM 21 CA GLY A 3 1.146 -1.072 -4.224 1.00 0.00 C \r\n> ATOM 22 C GLY A 3 1.628 -2.397 -4.802 1.00 0.00 C \r\n> ATOM 23 O GLY A 3 0.989 -2.968 -5.686 1.00 0.00 O \r\n> ATOM 24 H GLY A 3 2.126 -0.124 -2.574 1.00 0.00 H \r\n> ATOM 25 1HA GLY A 3 0.335 -1.253 -3.519 1.00 0.00 H \r\n> ATOM 26 2HA GLY A 3 0.746 -0.447 -5.021 1.00 0.00 H \r\n> ATOM 27 N GLY A 4 2.758 -2.881 -4.299 1.00 0.00 N \r\n> ATOM 28 CA GLY A 4 3.293 -4.170 -4.719 1.00 0.00 C \r\n> ATOM 29 C GLY A 4 4.225 -4.017 -5.914 1.00 0.00 C \r\n> ATOM 30 O GLY A 4 4.482 -4.978 -6.640 1.00 0.00 O \r\n> ATOM 31 H GLY A 4 3.259 -2.342 -3.608 1.00 0.00 H \r\n> ATOM 32 1HA GLY A 4 3.832 -4.628 -3.889 1.00 0.00 H \r\n> ATOM 33 2HA GLY A 4 2.472 -4.839 -4.976 1.00 0.00 H \r\n> ATOM 34 N GLY A 5 4.727 -2.804 -6.115 1.00 0.00 N \r\n> ATOM 35 CA GLY A 5 5.749 -2.555 -7.125 1.00 0.00 C \r\n> ATOM 36 C GLY A 5 5.304 -1.477 -8.105 1.00 0.00 C \r\n> ATOM 37 O GLY A 5 5.315 -1.685 -9.318 1.00 0.00 O \r\n> ATOM 38 H GLY A 5 4.393 -2.034 -5.553 1.00 0.00 H \r\n> ATOM 39 1HA GLY A 5 6.675 -2.249 -6.638 1.00 0.00 H \r\n> ATOM 40 2HA GLY A 5 5.960 -3.478 -7.664 1.00 0.00 H \r\n> ATOM 41 N GLY A 6 4.911 -0.325 -7.571 1.00 0.00 N \r\n> ATOM 42 CA GLY A 6 4.565 0.824 -8.399 1.00 0.00 C \r\n> ATOM 43 C GLY A 6 3.055 0.996 -8.499 1.00 0.00 C \r\n> ATOM 44 O GLY A 6 2.565 1.831 -9.259 1.00 0.00 O \r\n> ATOM 45 H GLY A 6 4.851 -0.243 -6.566 1.00 0.00 H \r\n> ATOM 46 1HA GLY A 6 5.011 1.724 -7.976 1.00 0.00 H \r\n> ATOM 47 2HA GLY A 6 4.987 0.695 -9.396 1.00 0.00 H \r\n> ATOM 48 N GLY A 7 2.322 0.202 -7.727 1.00 0.00 N \r\n> ATOM 49 CA GLY A 7 0.871 0.137 -7.854 1.00 0.00 C \r\n> ATOM 50 C GLY A 7 0.215 1.408 -7.330 1.00 0.00 C \r\n> ATOM 51 O GLY A 7 -0.334 1.426 -6.228 1.00 0.00 O \r\n> ATOM 52 H GLY A 7 2.781 -0.373 -7.035 1.00 0.00 H \r\n> ATOM 53 1HA GLY A 7 0.603 -0.011 -8.900 1.00 0.00 H \r\n> ATOM 54 2HA GLY A 7 0.495 -0.724 -7.301 1.00 0.00 H \r\n> ATOM 55 N GLY A 8 0.276 2.470 -8.126 1.00 0.00 N \r\n> ATOM 56 CA GLY A 8 -0.275 3.760 -7.726 1.00 0.00 C \r\n> ATOM 57 C GLY A 8 0.798 4.650 -7.112 1.00 0.00 C \r\n> ATOM 58 O GLY A 8 0.491 5.631 -6.434 1.00 0.00 O \r\n> ATOM 59 H GLY A 8 0.715 2.382 -9.031 1.00 0.00 H \r\n> ATOM 60 1HA GLY A 8 -0.711 4.254 -8.594 1.00 0.00 H \r\n> ATOM 61 2HA GLY A 8 -1.079 3.605 -7.007 1.00 0.00 H \r\n> ATOM 62 N CYS A 9 2.057 4.304 -7.355 1.00 0.00 N \r\n> ATOM 63 CA CYS A 9 3.178 5.034 -6.775 1.00 0.00 C \r\n> ATOM 64 C CYS A 9 4.417 4.930 -7.655 1.00 0.00 C \r\n> ATOM 65 O CYS A 9 4.445 4.163 -8.617 1.00 0.00 O \r\n> ATOM 66 CB CYS A 9 3.504 4.502 -5.379 1.00 0.00 C \r\n> ATOM 67 SG CYS A 9 4.159 2.816 -5.367 1.00 0.00 S \r\n> ATOM 68 V1 CYS A 9 4.073 2.297 -3.653 1.00 0.00 X \r\n> ATOM 69 H CYS A 9 2.243 3.514 -7.956 1.00 0.00 H \r\n> ATOM 70 HA CYS A 9 2.899 6.085 -6.690 1.00 0.00 H \r\n> ATOM 71 1HB CYS A 9 4.237 5.152 -4.904 1.00 0.00 H \r\n> ATOM 72 2HB CYS A 9 2.604 4.518 -4.765 1.00 0.00 H \r\n> ATOM 73 N GLY A 10 5.442 5.707 -7.319 1.00 0.00 N \r\n> ATOM 74 CA GLY A 10 6.704 5.666 -8.047 1.00 0.00 C \r\n> ATOM 75 C GLY A 10 7.589 6.852 -7.682 1.00 0.00 C \r\n> ATOM 76 O GLY A 10 7.211 7.692 -6.866 1.00 0.00 O \r\n> ATOM 77 OXT GLY A 10 8.668 6.974 -8.191 1.00 0.00 O \r\n> ATOM 78 H GLY A 10 5.344 6.341 -6.539 1.00 0.00 H \r\n> ATOM 79 1HA GLY A 10 7.225 4.736 -7.822 1.00 0.00 H \r\n> ATOM 80 2HA GLY A 10 6.507 5.672 -9.119 1.00 0.00 H \r\n188,198c188,198\r\n< pose -10.1126 1.40667 9.42028 0.00297 0.01137 -1.14432 4.34573 0 0 0 0 0 0 0.98601 0 0.0309 -8.38154 0 0.1851 0.37139 -7.0847 0 10.9648 0 14.521 0 15.5231\r\n< GLY:NtermProteinFull_1 -0.50606 0.11781 0.54741 3e-05 0 -0.07508 0.53909 0 0 0 0 0 0 0 0 0 0 0 0.00287 0 0 0 0.79816 0 0 0 1.42422\r\n< DALA:C-conjugated_2 -1.11095 0.14439 0.74506 0.00022 0 -0.08677 0.80955 0 0 0 0 0 0 0.493 0 0.01545 -4.19077 0 -0.00597 0 -0.3227 0 1.32468 0 -0.25468 0 -2.43949\r\n< GLY_3 -1.53579 0.32006 1.64955 3e-05 0 -0.08461 1.01205 0 0 0 0 0 0 0 0 0 0 0 0.07838 0 -1.37902 0 0.79816 0 1.26954 0 2.12835\r\n< GLY_4 -0.60742 0.07515 0.67798 8e-05 0 -0.10136 0.35399 0 0 0 0 0 0 0 0 0 0 0 0.01991 0 -1.07517 0 0.79816 0 2.89235 0 3.03367\r\n< GLY_5 -0.68465 0.22403 0.81 6e-05 0 -0.091 0.31524 0 0 0 0 0 0 0 0 0 0 0 0.03397 0 -1.06222 0 0.79816 0 2.19956 0 2.54315\r\n< GLY_6 -1.43367 0.12946 1.5755 0.00012 0 -0.23401 0.87701 0 0 0 0 0 0 0 0 0 0 0 0.00122 0 -1.34949 0 0.79816 0 2.31159 0 2.6759\r\n< GLY_7 -0.72271 0.10866 0.62981 5e-05 0 -0.11128 0.31374 0 0 0 0 0 0 0 0 0 0 0 0.0453 0 -1.11009 0 0.79816 0 2.41493 0 2.36658\r\n< GLY_8 -0.93296 0.09293 0.93354 0.00011 0 -0.09596 0.02166 0 0 0 0 0 0 0 0 0 0 0 0.04274 0 -1.03237 0 0.79816 0 2.59966 0 2.42753\r\n< CYS:SidechainConjugation_9 -2.23173 0.1875 1.43972 0.00213 0.01137 -0.27258 0.2815 0 0 0 0 0 0 0.493 0 0.01545 -4.19077 0 -0.03332 0.37139 0.24636 0 3.25479 0 1.37647 0 0.95128\r\n< GLY:CtermProteinFull_10 -0.34661 0.00667 0.41171 0.00015 0 0.00831 -0.1781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.28842 0 0.41187\r\n---\r\n> pose -19.0023 3.22487 17.6232 0.00417 0.0419 -0.52405 -6.70033 0 -4.81315 -0.88944 0 0 0 0.98308 0 0.03069 1.72734 0 1.04836 0.07997 -6.0733 0 10.9648 0 17.1649 0 14.8906\r\n> GLY:NtermProteinFull_1 -0.97223 0.22466 1.17718 4e-05 0 -0.00647 -0.48071 0 0 0 0 0 0 0 0 0 0 0 0.06186 0 0 0 0.79816 0 0 0 0.8025\r\n> DALA:C-conjugated_2 -2.80313 0.80257 2.89377 0.00022 0 -0.01535 -2.54107 0 0 0 0 0 0 0.49154 0 0.01535 0.86367 0 0.05936 0 -0.35806 0 1.32468 0 -0.31362 0 0.41992\r\n> GLY_3 -2.21176 0.41878 1.87363 7e-05 0 -0.12686 0.09352 0 0 0 0 0 0 0 0 0 0 0 0.05025 0 -0.37227 0 0.79816 0 1.01691 0 1.54044\r\n> GLY_4 -1.33161 0.56042 1.61769 7e-05 0 -0.01324 -0.29272 0 0 0 0 0 0 0 0 0 0 0 0.29069 0 -1.06438 0 0.79816 0 2.27356 0 2.83865\r\n> GLY_5 -1.42567 0.11023 1.68207 0.00015 0 -0.10421 -0.05736 0 0 0 0 0 0 0 0 0 0 0 0.14421 0 -1.08912 0 0.79816 0 3.53816 0 3.59661\r\n> GLY_6 -2.94777 0.39253 2.47703 5e-05 0 0.04023 -1.834 0 0 0 0 0 0 0 0 0 0 0 0.38314 0 -1.10778 0 0.79816 0 3.6587 0 1.86031\r\n> GLY_7 -2.63317 0.2278 2.4928 0.00013 0 -0.11108 -0.37112 0 0 0 0 0 0 0 0 0 0 0 0.02182 0 -0.59211 0 0.79816 0 3.12767 0 2.9609\r\n> GLY_8 -0.99964 0.20731 1.07025 7e-05 0 0.00546 -0.62322 0 0 0 0 0 0 0 0 0 0 0 0.04677 0 -1.09103 0 0.79816 0 3.06214 0 2.47627\r\n> CYS:SidechainConjugation_9 -3.28669 0.26822 2.07582 0.00322 0.0419 -0.15027 -0.39238 0 0 0 0 0 0 0.49154 0 0.01535 0.86367 0 -0.00975 0.07997 -0.39855 0 3.25479 0 0.89972 0 3.75656\r\n> GLY:CtermProteinFull_10 -0.39063 0.01235 0.26293 0.00015 0 -0.04227 -0.20128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.09833 0 0.34109\r\nOnly in /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine: S_0005.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/score.sc /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/score.sc\r\n3,5c3,6\r\n< SCORE: 20.019 0.031 0.986 0.000 0.000 -5.522 0.000 -12.166 0.852 3.583 0.006 0.050 3.151 10.750 0.000 0.000 0.000 0.000 -1.540 0.000 2.147 -7.070 0.000 13.796 10.965 0.000 0.000 S_0001\r\n< SCORE: 12.852 0.031 0.982 0.000 0.000 -6.544 0.000 -12.888 0.941 -3.018 0.006 0.046 2.025 12.972 0.000 0.000 0.000 -0.833 -1.222 0.000 1.130 -6.743 0.000 15.001 10.965 0.000 0.000 S_0003\r\n< SCORE: 15.523 0.031 0.986 0.000 0.000 -8.382 0.000 -10.113 0.371 4.346 0.003 0.011 1.407 9.420 0.000 0.000 0.000 0.000 -1.144 0.000 0.185 -7.085 0.000 14.521 10.965 0.000 0.000 S_0004\r\n---\r\n> SCORE: 30.631 0.031 0.985 0.000 0.000 4.966 0.000 -12.355 1.510 2.997 0.007 0.054 3.684 11.225 0.000 0.000 0.000 0.000 -1.608 0.000 1.339 -6.935 0.000 13.768 10.965 0.000 0.000 S_0001\r\n> SCORE: 23.387 0.031 0.983 0.000 0.000 4.250 0.000 -11.066 0.383 -0.801 0.004 0.041 1.712 11.250 0.000 0.000 0.000 -0.181 -1.268 0.000 0.400 -6.950 0.000 13.636 10.965 0.000 0.000 S_0003\r\n> SCORE: 14.891 0.031 0.983 0.000 0.000 1.727 0.000 -19.002 0.080 -6.700 0.004 0.042 3.225 17.623 0.000 -0.889 0.000 -4.813 -0.524 0.000 1.048 -6.073 0.000 17.165 10.965 0.000 0.000 S_0004\r\n> SCORE: 24.573 0.031 0.983 0.000 0.000 2.341 0.000 -12.153 1.058 0.902 0.004 0.046 1.478 13.120 0.000 0.000 0.000 -2.745 -1.175 0.000 0.642 -6.667 0.000 15.745 10.965 0.000 0.000 S_0005\r\n", "state": "failed" }, "crosslinkermover_methyllanthionine": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/log and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/log differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0001.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0001.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0003.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0003.pdb differ\r\nOnly in /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine: S_0004.pdb\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0005.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0005.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0007.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0007.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0008.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0008.pdb differ\r\nOnly in /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine: S_0009.pdb\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0010.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0010.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/score.sc and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/log /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/log\r\n202a203,206\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n219,221c223,225\r\n< protocols.relax.FastRelax: CMD: repeat 52960.7 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 52960.7 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 52927.9 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 52971.4 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 52971.4 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 52938.6 0 0 0.022\r\n225,229c229,233\r\n< protocols.relax.FastRelax: CMD: repack 52927.9 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 52928.3 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 34.5366 1.18542 1.18542 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 34.5366 1.18542 1.18542 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 34.7807 1.18542 1.18542 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 52938.6 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 52939 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 132.805 1.55605 1.55605 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 132.805 1.55605 1.55605 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 133.895 1.55605 1.55605 0.14575\r\n233,237c237,241\r\n< protocols.relax.FastRelax: CMD: repack 34.7807 1.18542 1.18542 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 34.7978 1.18542 1.18542 0.154\r\n< protocols.relax.FastRelax: CMD: min 34.7872 1.18545 1.18545 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 34.7872 1.18545 1.18545 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 35.1054 1.18545 1.18545 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 133.895 1.55605 1.55605 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 133.971 1.55605 1.55605 0.154\r\n> protocols.relax.FastRelax: CMD: min 123.247 1.59383 1.59383 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 123.247 1.59383 1.59383 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 123.743 1.59383 1.59383 0.30745\r\n241,245c245,249\r\n< protocols.relax.FastRelax: CMD: repack 35.1054 1.18545 1.18545 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 35.1305 1.18545 1.18545 0.31955\r\n< protocols.relax.FastRelax: CMD: min 35.1297 1.18545 1.18545 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 35.1297 1.18545 1.18545 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 35.6075 1.18545 1.18545 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 123.743 1.59383 1.59383 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 123.782 1.59383 1.59383 0.31955\r\n> protocols.relax.FastRelax: CMD: min 123.383 1.55676 1.55676 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 123.383 1.55676 1.55676 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 124.124 1.55676 1.55676 0.55\r\n249,253c253,257\r\n< protocols.relax.FastRelax: CMD: repack 35.6075 1.18545 1.18545 0.55\r\n< protocols.relax.FastRelax: CMD: min 35.6073 1.18546 1.18546 0.55\r\n< protocols.relax.FastRelax: MRP: 0 35.6073 35.6073 1.18546 1.18546 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 35.6073 1.18546 1.18546 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 35.6073 1.18546 1.18546 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 124.124 1.55676 1.55676 0.55\r\n> protocols.relax.FastRelax: CMD: min 117.744 1.49208 1.49208 0.55\r\n> protocols.relax.FastRelax: MRP: 0 117.744 117.744 1.49208 1.49208 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 117.744 1.49208 1.49208 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 117.744 1.49208 1.49208 0.55\r\n279a284,287\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n312a321,324\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n326,328c338,340\r\n< protocols.relax.FastRelax: CMD: repeat 111329 3.47855 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 111329 3.47855 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 110908 3.47855 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 111770 3.47855 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 111770 3.47855 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 111348 3.47855 0 0.022\r\n332,336c344,348\r\n< protocols.relax.FastRelax: CMD: repack 110908 3.47855 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 110912 3.47855 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 37.5179 2.54326 3.00834 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 37.5179 2.54326 3.00834 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 42.3921 2.54326 3.00834 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 111348 3.47855 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 111353 3.47855 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 60.5674 2.25562 3.26179 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 60.5674 2.25562 3.26179 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 68.2468 2.25562 3.26179 0.14575\r\n338c350\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n340,344c352,356\r\n< protocols.relax.FastRelax: CMD: repack 42.3921 2.54326 3.00834 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 42.7337 2.54326 3.00834 0.154\r\n< protocols.relax.FastRelax: CMD: min 36.1563 2.58219 2.80544 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 36.1563 2.58219 2.80544 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 39.7324 2.58219 2.80544 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 68.2468 2.25562 3.26179 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 68.7851 2.25562 3.26179 0.154\r\n> protocols.relax.FastRelax: CMD: min 41.9629 2.75225 2.62581 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 41.9629 2.75225 2.62581 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 46.4816 2.75225 2.62581 0.30745\r\n348,352c360,364\r\n< protocols.relax.FastRelax: CMD: repack 39.7324 2.58219 2.80544 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 40.0144 2.58219 2.80544 0.31955\r\n< protocols.relax.FastRelax: CMD: min 31.7256 2.70218 2.5607 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 31.7256 2.70218 2.5607 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 34.8745 2.70218 2.5607 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 46.4816 2.75225 2.62581 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 46.8379 2.75225 2.62581 0.31955\r\n> protocols.relax.FastRelax: CMD: min 46.2485 2.74558 2.62646 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 46.2485 2.74558 2.62646 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 52.3088 2.74558 2.62646 0.55\r\n356,360c368,372\r\n< protocols.relax.FastRelax: CMD: repack 34.8745 2.70218 2.5607 0.55\r\n< protocols.relax.FastRelax: CMD: min 15.6365 3.07814 1.40282 0.55\r\n< protocols.relax.FastRelax: MRP: 0 15.6365 15.6365 3.07814 1.40282 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 15.6365 3.07814 1.40282 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 15.6365 3.07814 1.40282 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 52.3088 2.74558 2.62646 0.55\r\n> protocols.relax.FastRelax: CMD: min 22.3077 2.56854 3.10806 0.55\r\n> protocols.relax.FastRelax: MRP: 0 22.3077 22.3077 2.56854 3.10806 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 22.3077 2.56854 3.10806 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 22.3077 2.56854 3.10806 0.55\r\n386a399,402\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n393,395c409,450\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n< protocols.rosetta_scripts.ParsedProtocol: Mover GeneralizedKIC reports failure!\r\n< protocols.jd2.JobDistributor: [ WARNING ] S_0004 reported failure 1 times and will no longer retry (permanent failure)\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 2.\r\n> protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - frlx=======================\r\n> protocols.relax.FastRelax: CMD: repeat 77346.1 2.79218 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 77346.1 2.79218 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 76929.2 2.79218 0 0.022\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 76929.2 2.79218 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 76934 2.79218 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 91.5572 2.67048 1.196 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 91.5572 2.67048 1.196 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 115.423 2.67048 1.196 0.14575\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 115.423 2.67048 1.196 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 117.095 2.67048 1.196 0.154\r\n> protocols.relax.FastRelax: CMD: min 82.4694 2.58333 2.13989 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 82.4694 2.58333 2.13989 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 86.3346 2.58333 2.13989 0.30745\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 86.3346 2.58333 2.13989 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 86.6394 2.58333 2.13989 0.31955\r\n> protocols.relax.FastRelax: CMD: min 86.3024 2.58575 2.16082 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 86.3024 2.58575 2.16082 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 91.7938 2.58575 2.16082 0.55\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 91.7938 2.58575 2.16082 0.55\r\n> protocols.relax.FastRelax: CMD: min 83.9559 2.47361 2.02892 0.55\r\n> protocols.relax.FastRelax: MRP: 0 83.9559 83.9559 2.47361 2.02892 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 83.9559 2.47361 2.02892 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 83.9559 2.47361 2.02892 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n419a475,478\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n426,431c485,487\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 6.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 6.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 6.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 6.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 5 from attempt 6.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 6 from attempt 6.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 4.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 4.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 4.\r\n435,437c491,493\r\n< protocols.relax.FastRelax: CMD: repeat 102356 3.18071 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 102356 3.18071 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 102300 3.18071 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 98058.8 3.58767 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 98058.8 3.58767 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 97970.5 3.58767 0 0.022\r\n439c495\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n441,445c497,501\r\n< protocols.relax.FastRelax: CMD: repack 102300 3.18071 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 102301 3.18071 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 42.1151 2.68455 1.39829 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 42.1151 2.68455 1.39829 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 53.876 2.68455 1.39829 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 97970.5 3.58767 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 97971.5 3.58767 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 68.0919 2.54348 1.82924 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 68.0919 2.54348 1.82924 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 82.8525 2.54348 1.82924 0.14575\r\n447c503\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n449,453c505,509\r\n< protocols.relax.FastRelax: CMD: repack 53.876 2.68455 1.39829 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 54.7003 2.68455 1.39829 0.154\r\n< protocols.relax.FastRelax: CMD: min 48.3184 2.61818 1.82217 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 48.3184 2.61818 1.82217 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 62.9438 2.61818 1.82217 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 82.8525 2.54348 1.82924 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 83.8871 2.54348 1.82924 0.154\r\n> protocols.relax.FastRelax: CMD: min 79.7648 2.51706 1.87321 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 79.7648 2.51706 1.87321 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 92.5769 2.51706 1.87321 0.30745\r\n455c511\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n457,461c513,517\r\n< protocols.relax.FastRelax: CMD: repack 62.9438 2.61818 1.82217 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 64.0971 2.61818 1.82217 0.31955\r\n< protocols.relax.FastRelax: CMD: min 63.7355 2.62596 1.84199 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 63.7355 2.62596 1.84199 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 85.2488 2.62596 1.84199 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 92.5769 2.51706 1.87321 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 93.5871 2.51706 1.87321 0.31955\r\n> protocols.relax.FastRelax: CMD: min 71.9361 2.53133 2.63022 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 71.9361 2.53133 2.63022 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 75.3504 2.53133 2.63022 0.55\r\n463c519\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n465,469c521,525\r\n< protocols.relax.FastRelax: CMD: repack 85.2488 2.62596 1.84199 0.55\r\n< protocols.relax.FastRelax: CMD: min 25.634 3.15056 2.0292 0.55\r\n< protocols.relax.FastRelax: MRP: 0 25.634 25.634 3.15056 2.0292 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 25.634 3.15056 2.0292 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 25.634 3.15056 2.0292 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 75.3504 2.53133 2.63022 0.55\r\n> protocols.relax.FastRelax: CMD: min 66.1285 2.4375 2.75402 0.55\r\n> protocols.relax.FastRelax: MRP: 0 66.1285 66.1285 2.4375 2.75402 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 66.1285 2.4375 2.75402 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 66.1285 2.4375 2.75402 0.55\r\n495a552,555\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n528a589,592\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n535,536c599,600\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 1.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 16.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 16.\r\n540,542c604,606\r\n< protocols.relax.FastRelax: CMD: repeat 36736.6 3.50469 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 36736.6 3.50469 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 36398.2 3.50469 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 69459.2 2.62533 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 69459.2 2.62533 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 69308.9 2.62533 0 0.022\r\n546,550c610,614\r\n< protocols.relax.FastRelax: CMD: repack 36398.2 3.50469 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 36402.1 3.50469 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 12.7301 3.14436 1.25561 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 12.7301 3.14436 1.25561 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 14.7091 3.14436 1.25561 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 69308.9 2.62533 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 69310.7 2.62533 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 29.9099 1.93366 1.93371 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.9099 1.93366 1.93371 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 38.1481 1.93366 1.93371 0.14575\r\n552c616\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n554,558c618,622\r\n< protocols.relax.FastRelax: CMD: repack 14.7091 3.14436 1.25561 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 14.8478 3.14436 1.25561 0.154\r\n< protocols.relax.FastRelax: CMD: min 14.8436 3.14435 1.25555 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 14.8436 3.14435 1.25555 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.4241 3.14435 1.25555 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 38.1481 1.93366 1.93371 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 38.7255 1.93366 1.93371 0.154\r\n> protocols.relax.FastRelax: CMD: min 33.4157 1.96922 2.06045 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.4157 1.96922 2.06045 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 36.2795 1.96922 2.06045 0.30745\r\n562,566c626,630\r\n< protocols.relax.FastRelax: CMD: repack 17.4241 3.14435 1.25555 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.6276 3.14435 1.25555 0.31955\r\n< protocols.relax.FastRelax: CMD: min 17.6271 3.14434 1.25558 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 17.6271 3.14434 1.25558 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.4998 3.14434 1.25558 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 36.2795 1.96922 2.06045 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 36.5054 1.96922 2.06045 0.31955\r\n> protocols.relax.FastRelax: CMD: min 29.3706 1.89067 2.09924 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.3706 1.89067 2.09924 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30.6115 1.89067 2.09924 0.55\r\n568c632\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n570,574c634,638\r\n< protocols.relax.FastRelax: CMD: repack 21.4998 3.14434 1.25558 0.55\r\n< protocols.relax.FastRelax: CMD: min 14.2644 3.09641 1.44235 0.55\r\n< protocols.relax.FastRelax: MRP: 0 14.2644 14.2644 3.09641 1.44235 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 14.2644 3.09641 1.44235 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 14.2644 3.09641 1.44235 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 30.6115 1.89067 2.09924 0.55\r\n> protocols.relax.FastRelax: CMD: min 21.7271 2.1004 2.30944 0.55\r\n> protocols.relax.FastRelax: MRP: 0 21.7271 21.7271 2.1004 2.30944 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 21.7271 2.1004 2.30944 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 21.7271 2.1004 2.30944 0.55\r\n600a665,668\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n607,609c675,676\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 1.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 2.\r\n613,615c680,682\r\n< protocols.relax.FastRelax: CMD: repeat 79766.6 3.85855 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 79766.6 3.85855 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 78909.7 3.85855 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 25097.5 3.25407 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 25097.5 3.25407 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24806 3.25407 0 0.022\r\n617c684\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n619,623c686,690\r\n< protocols.relax.FastRelax: CMD: repack 78909.7 3.85855 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 78919.5 3.85855 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 29.0515 2.88463 2.49563 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 29.0515 2.88463 2.49563 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 34.1074 2.88463 2.49563 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 24806 3.25407 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24809.3 3.25407 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 37.2116 2.94142 1.25181 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 37.2116 2.94142 1.25181 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49.1103 2.94142 1.25181 0.14575\r\n625c692\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n627,631c694,698\r\n< protocols.relax.FastRelax: CMD: repack 34.1074 2.88463 2.49563 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 34.4618 2.88463 2.49563 0.154\r\n< protocols.relax.FastRelax: CMD: min 34.4265 2.88438 2.49642 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 34.4265 2.88438 2.49642 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 40.9652 2.88438 2.49642 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 49.1103 2.94142 1.25181 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49.9443 2.94142 1.25181 0.154\r\n> protocols.relax.FastRelax: CMD: min 37.2979 2.71348 1.83616 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 37.2979 2.71348 1.83616 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 38.3284 2.71348 1.83616 0.30745\r\n633c700\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n635,639c702,706\r\n< protocols.relax.FastRelax: CMD: repack 40.9652 2.88438 2.49642 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 41.4808 2.88438 2.49642 0.31955\r\n< protocols.relax.FastRelax: CMD: min 29.7961 2.84771 2.59285 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 29.7961 2.84771 2.59285 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 31.588 2.84771 2.59285 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 38.3284 2.71348 1.83616 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 38.4096 2.71348 1.83616 0.31955\r\n> protocols.relax.FastRelax: CMD: min 38.4073 2.71348 1.83613 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 38.4073 2.71348 1.83613 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 39.9553 2.71348 1.83613 0.55\r\n641c708\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n643,647c710,714\r\n< protocols.relax.FastRelax: CMD: repack 31.588 2.84771 2.59285 0.55\r\n< protocols.relax.FastRelax: CMD: min 29.2827 2.84903 2.57083 0.55\r\n< protocols.relax.FastRelax: MRP: 0 29.2827 29.2827 2.84903 2.57083 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 29.2827 2.84903 2.57083 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 29.2827 2.84903 2.57083 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 39.9553 2.71348 1.83613 0.55\r\n> protocols.relax.FastRelax: CMD: min 37.9666 2.71431 1.76335 0.55\r\n> protocols.relax.FastRelax: MRP: 0 37.9666 37.9666 2.71431 1.76335 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 37.9666 2.71431 1.76335 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 37.9666 2.71431 1.76335 0.55\r\n673a741,744\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n680,727c751,753\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 5 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 6 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 7 from attempt 1.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 8 from attempt 1.\r\n< protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - frlx=======================\r\n< protocols.relax.FastRelax: CMD: repeat 15567.7 2.07382 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 15567.7 2.07382 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 15451.2 2.07382 0 0.022\r\n< core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 15451.2 2.07382 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 15452.5 2.07382 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 43.5485 2.19765 0.856154 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 43.5485 2.19765 0.856154 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 47.7954 2.19765 0.856154 0.14575\r\n< core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 47.7954 2.19765 0.856154 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 48.0931 2.19765 0.856154 0.154\r\n< protocols.relax.FastRelax: CMD: min 47.284 2.18544 0.851366 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 47.284 2.18544 0.851366 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 51.8443 2.18544 0.851366 0.30745\r\n< core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 51.8443 2.18544 0.851366 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 52.2039 2.18544 0.851366 0.31955\r\n< protocols.relax.FastRelax: CMD: min 52.2027 2.18545 0.851412 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 52.2027 2.18545 0.851412 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 59.0444 2.18545 0.851412 0.55\r\n< core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 2 DBR:C-conjugated\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 59.0444 2.18545 0.851412 0.55\r\n< protocols.relax.FastRelax: CMD: min 38.5206 2.1615 1.65758 0.55\r\n< protocols.relax.FastRelax: MRP: 0 38.5206 38.5206 2.1615 1.65758 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 38.5206 2.1615 1.65758 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 38.5206 2.1615 1.65758 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n> protocols.rosetta_scripts.ParsedProtocol: Mover GeneralizedKIC reports failure!\r\n> protocols.jd2.JobDistributor: [ WARNING ] S_0009 reported failure 1 times and will no longer retry (permanent failure)\r\n751a778,781\r\n> protocols.cyclic_peptide.crosslinker.util: Adding additional angle constraint for the lanthionine bond:\r\n> protocols.cyclic_peptide.crosslinker.util: 1.\tRes=2\tAtom= CG \r\n> protocols.cyclic_peptide.crosslinker.util: 2.\tRes=2\tAtom= CB \r\n> protocols.cyclic_peptide.crosslinker.util: 3.\tRes=9\tAtom= SG \r\n758,760c788\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 4.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 4.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 4.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 2.\r\n764,766c792,794\r\n< protocols.relax.FastRelax: CMD: repeat 100505 3.4453 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 100505 3.4453 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 100032 3.4453 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 132485 3.58607 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 132485 3.58607 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 130977 3.58607 0 0.022\r\n770,774c798,802\r\n< protocols.relax.FastRelax: CMD: repack 100032 3.4453 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 100037 3.4453 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 189.397 2.61999 3.3539 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 189.397 2.61999 3.3539 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 270.044 2.61999 3.3539 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 130977 3.58607 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 130995 3.58607 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 115.267 2.82689 1.86022 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 115.267 2.82689 1.86022 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 131.347 2.82689 1.86022 0.14575\r\n776c804\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n778,782c806,810\r\n< protocols.relax.FastRelax: CMD: repack 270.044 2.61999 3.3539 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 275.697 2.61999 3.3539 0.154\r\n< protocols.relax.FastRelax: CMD: min 250.714 2.52412 3.47694 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 250.714 2.52412 3.47694 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 325.808 2.52412 3.47694 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 131.347 2.82689 1.86022 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 132.474 2.82689 1.86022 0.154\r\n> protocols.relax.FastRelax: CMD: min 65.1273 2.94312 1.21755 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 65.1273 2.94312 1.21755 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 70.5443 2.94312 1.21755 0.30745\r\n784c812\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n786,790c814,818\r\n< protocols.relax.FastRelax: CMD: repack 325.808 2.52412 3.47694 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 331.73 2.52412 3.47694 0.31955\r\n< protocols.relax.FastRelax: CMD: min 308.458 2.93799 3.97421 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 308.458 2.93799 3.97421 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 405.392 2.93799 3.97421 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 70.5443 2.94312 1.21755 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 70.9714 2.94312 1.21755 0.31955\r\n> protocols.relax.FastRelax: CMD: min 64.8583 2.88352 1.27455 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 64.8583 2.88352 1.27455 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 70.4422 2.88352 1.27455 0.55\r\n794,798c822,826\r\n< protocols.relax.FastRelax: CMD: repack 405.392 2.93799 3.97421 0.55\r\n< protocols.relax.FastRelax: CMD: min 399.591 3.09294 4.13252 0.55\r\n< protocols.relax.FastRelax: MRP: 0 399.591 399.591 3.09294 4.13252 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 399.591 3.09294 4.13252 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 399.591 3.09294 4.13252 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 70.4422 2.88352 1.27455 0.55\r\n> protocols.relax.FastRelax: CMD: min 70.4402 2.88351 1.2746 0.55\r\n> protocols.relax.FastRelax: MRP: 0 70.4402 70.4402 2.88351 1.2746 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 70.4402 2.88351 1.2746 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 70.4402 2.88351 1.2746 0.55\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0001.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0001.pdb\r\n14c14\r\n< ATOM 4 O GLY A 1 5.311 6.710 -1.084 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 4.501 7.231 -0.478 1.00 0.00 O \r\n20,93c20,93\r\n< HETATM 10 N DBR A 2 5.637 8.698 -0.082 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 6.137 8.082 1.158 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 5.222 8.450 2.284 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 4.902 9.634 2.517 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 7.545 8.580 1.414 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 7.575 9.627 2.486 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 9.147 8.697 0.587 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 5.596 9.743 -0.064 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 6.143 7.002 1.047 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 6.784 8.844 0.664 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 7.916 10.604 2.043 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 8.280 9.380 3.282 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 6.563 9.739 2.913 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 4.701 7.428 3.106 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 3.629 7.685 4.061 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 3.960 7.104 5.430 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 4.744 7.678 6.186 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 5.080 6.495 3.032 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 3.469 8.759 4.147 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 2.701 7.250 3.692 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 3.358 5.962 5.744 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 3.502 5.357 7.063 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 4.474 4.185 7.029 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 4.654 3.487 8.026 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 2.787 5.501 5.051 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 3.855 6.107 7.770 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 2.528 5.018 7.415 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 5.098 3.974 5.875 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 6.087 2.914 5.722 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 7.497 3.436 5.965 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 7.697 4.630 6.188 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 4.882 4.563 5.084 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 5.868 2.108 6.422 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 6.018 2.494 4.718 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 8.472 2.535 5.921 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 9.877 2.925 5.926 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 10.452 2.928 4.515 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 11.419 3.636 4.230 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 8.234 1.554 5.884 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 9.977 3.917 6.366 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 10.444 2.237 6.552 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 9.852 2.134 3.635 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 10.287 2.064 2.245 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 9.182 2.516 1.299 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 8.147 3.019 1.734 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 9.075 1.564 3.937 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 11.168 2.690 2.108 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 10.580 1.041 2.007 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 9.409 2.333 0.003 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 8.396 2.631 -1.002 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 8.457 4.092 -1.429 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 7.755 4.510 -2.350 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 10.307 1.978 -0.294 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 8.543 1.989 -1.870 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 7.408 2.407 -0.600 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 9.300 4.866 -0.754 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 9.286 6.317 -0.891 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 10.215 6.774 -2.008 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 11.418 6.514 -1.974 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 9.705 6.986 0.419 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 9.141 8.696 0.589 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 7.551 8.581 1.410 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 9.969 4.437 -0.130 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 8.270 6.632 -1.132 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 9.311 6.415 1.261 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 10.791 6.979 0.499 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 9.650 7.458 -2.998 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 10.431 7.971 -4.117 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 10.059 7.270 -5.417 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 9.197 6.391 -5.434 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 10.607 7.572 -6.440 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 8.655 7.625 -2.975 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 10.262 9.043 -4.217 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 11.493 7.831 -3.915 1.00 0.00 H \r\n---\r\n> HETATM 10 N DBR A 2 6.551 8.111 -0.765 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 7.073 7.510 0.472 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 7.975 8.495 1.147 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 8.684 9.294 0.499 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 7.820 6.240 0.117 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 9.297 6.394 0.314 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 7.624 4.749 -0.884 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 7.253 8.660 -1.313 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 6.246 7.278 1.137 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 7.441 7.077 -0.487 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 9.817 6.305 -0.680 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 9.711 5.612 0.955 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 9.503 7.383 0.761 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 8.025 8.527 2.557 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 9.014 9.326 3.270 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 10.135 8.453 3.821 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 10.819 7.758 3.070 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 7.359 7.983 3.085 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 9.430 10.076 2.597 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 8.530 9.861 4.087 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 10.316 8.493 5.136 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 11.349 7.698 5.791 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 10.882 6.266 6.017 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 11.686 5.378 6.301 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 9.724 9.088 5.697 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 12.251 7.699 5.180 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 11.608 8.155 6.746 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 9.577 6.048 5.890 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 9.011 4.708 5.994 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 8.882 4.057 4.623 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 8.425 4.684 3.667 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 8.962 6.830 5.716 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 9.644 4.094 6.634 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 8.032 4.763 6.468 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 9.288 2.795 4.533 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 9.142 2.029 3.300 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 7.793 1.323 3.247 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 7.289 1.008 2.169 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 9.708 2.354 5.338 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 9.242 2.696 2.444 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 9.944 1.294 3.231 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 7.212 1.078 4.417 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 5.885 0.482 4.503 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 4.804 1.483 4.117 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 4.694 2.553 4.715 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 7.704 1.311 5.268 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 5.833 -0.387 3.847 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 5.711 0.127 5.519 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 4.009 1.130 3.113 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 2.929 1.994 2.651 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 3.444 3.054 1.686 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 2.801 4.082 1.478 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 4.156 0.241 2.658 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 2.165 1.390 2.161 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 2.456 2.475 3.508 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 4.608 2.796 1.100 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 5.230 3.743 0.182 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 4.715 3.551 -1.239 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 4.816 2.462 -1.804 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 6.750 3.585 0.194 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 7.623 4.753 -0.878 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 7.819 6.234 0.113 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 5.075 1.922 1.295 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 4.983 4.754 0.508 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 7.122 3.717 1.210 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 7.014 2.576 -0.123 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 4.163 4.616 -1.812 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 3.663 4.576 -3.181 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 2.507 5.548 -3.373 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 2.106 6.243 -2.440 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 1.975 5.644 -4.445 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 4.088 5.474 -1.285 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 4.470 4.824 -3.870 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 3.336 3.564 -3.420 1.00 0.00 H \r\n194,204c194,204\r\n< pose -9.6052 1.14045 9.18291 0.4628 0.07041 -1.35081 6.68995 0 0 0 0 0 0 0.99877 0 9.68226 -4.86246 0 2.22221 2.28001 -7.54264 0 9.64007 0 16.5986 0 35.6073\r\n< GLY:NtermProteinFull_1 -1.09812 0.11083 0.98526 7e-05 0 -0.36523 2.00032 0 0 0 0 0 0 0 0 0 0 0 0.02045 0 0 0 0.79816 0 0 0 2.45174\r\n< DBR:C-conjugated_2 -1.37686 0.2277 0.858 0.45914 0.04477 -0.25426 1.56219 0 0 0 0 0 0 0.49939 0 4.84113 -2.43123 0 0.67439 0 -0.75764 0 0 0 -0.1874 0 4.15933\r\n< GLY_3 -0.84073 0.08541 0.81789 6e-05 0 -0.11885 0.25111 0 0 0 0 0 0 0 0 0 0 0 0.14586 0 -1.21222 0 0.79816 0 2.30746 0 2.23415\r\n< GLY_4 -0.39857 0.04637 0.51806 5e-05 0 -0.04629 0.27398 0 0 0 0 0 0 0 0 0 0 0 0.02502 0 -1.11164 0 0.79816 0 3.47956 0 3.58469\r\n< GLY_5 -0.97398 0.08055 1.15278 0.00012 0 -0.07449 0.69305 0 0 0 0 0 0 0 0 0 0 0 0.53814 0 -1.15858 0 0.79816 0 2.25433 0 3.31008\r\n< GLY_6 -0.39593 0.05512 0.55155 9e-05 0 -0.05693 0.54088 0 0 0 0 0 0 0 0 0 0 0 0.00859 0 -1.09837 0 0.79816 0 2.52957 0 2.93272\r\n< GLY_7 -1.03653 0.19674 1.07133 0.00011 0 -0.09408 0.52633 0 0 0 0 0 0 0 0 0 0 0 0.11327 0 -1.19144 0 0.79816 0 2.67717 0 3.06106\r\n< GLY_8 -0.80635 0.02887 1.055 5e-05 0 -0.11219 0.46089 0 0 0 0 0 0 0 0 0 0 0 0.7009 0 -1.07645 0 0.79816 0 2.4631 0 3.51198\r\n< CYS:SidechainConjugation_9 -2.07772 0.28023 1.29858 0.00297 0.02565 -0.24161 0.09992 0 0 0 0 0 0 0.49939 0 4.84113 -2.43123 0 -0.0044 2.28001 0.0637 0 3.25479 0 1.06032 0 8.95175\r\n< GLY:CtermProteinFull_10 -0.60041 0.02863 0.87446 0.00014 0 0.01312 0.28129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.01444 0 1.40982\r\n---\r\n> pose -14.7577 1.31271 13.0849 0.32028 0.07929 -1.11932 1.93534 0 -0.03308 -1.04241 0 0 0 1.13905 0 12.0308 85.1977 0 0.79503 0.29922 -6.42377 0 9.64007 0 15.2859 0 117.744\r\n> GLY:NtermProteinFull_1 -1.79721 0.15566 1.62359 0.00014 0 -0.24489 0.13841 0 0 0 0 0 0 0 0 0 0 0 0.08355 0 0 0 0.79816 0 0 0 0.75741\r\n> DBR:C-conjugated_2 -1.98926 0.38393 1.03816 0.31688 0.04469 -0.0915 0.45087 0 0 0 0 0 0 0.56953 0 6.02263 42.5989 0 0.42971 0 -0.10541 0 0 0 0.02558 0 49.6947\r\n> GLY_3 -1.27388 0.25192 1.09729 2e-05 0 -0.00296 0.28469 0 0 0 0 0 0 0 0 0 0 0 0.00083 0 -1.31555 0 0.79816 0 1.76173 0 1.60225\r\n> GLY_4 -0.46411 0.03079 0.59746 6e-05 0 -0.05431 0.31635 0 0 0 0 0 0 0 0 0 0 0 0.09168 0 -0.99666 0 0.79816 0 2.60041 0 2.91984\r\n> GLY_5 -1.55298 0.13089 1.65257 3e-05 0 -0.17334 0.76174 0 0 0 0 0 0 0 0 0 0 0 0.08426 0 -1.09103 0 0.79816 0 2.61188 0 3.22218\r\n> GLY_6 -1.38351 0.03757 1.31698 8e-05 0 -0.07636 -0.12557 0 0 0 0 0 0 0 0 0 0 0 0.07723 0 -1.05234 0 0.79816 0 2.74288 0 2.33512\r\n> GLY_7 -1.01501 0.08347 1.11904 2e-05 0 -0.17077 0.70515 0 0 0 0 0 0 0 0 0 0 0 0.00132 0 -0.96929 0 0.79816 0 2.43234 0 2.98443\r\n> GLY_8 -0.83662 0.02528 1.1078 7e-05 0 -0.01824 0.54808 0 0 0 0 0 0 0 0 0 0 0 0.01441 0 -0.99655 0 0.79816 0 2.30686 0 2.94925\r\n> CYS:SidechainConjugation_9 -3.00563 0.18498 1.76553 0.00283 0.0346 -0.19104 -0.54838 0 0 0 0 0 0 0.56953 0 6.00815 42.5989 0 0.01203 0.29922 0.10306 0 3.25479 0 0.83701 0 51.9256\r\n> GLY:CtermProteinFull_10 -1.43945 0.02822 1.76654 0.00014 0 -0.09591 -0.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.03277 0 0.42893\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0003.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0003.pdb\r\n14c14\r\n< ATOM 4 O GLY A 1 -0.339 4.186 5.222 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 -0.377 4.117 5.341 1.00 0.00 O \r\n20,93c20,93\r\n< HETATM 10 N DBR A 2 1.168 5.254 6.506 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 2.195 4.220 6.304 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 2.440 3.520 7.604 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 2.811 4.134 8.627 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 3.458 4.883 5.794 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 4.205 5.641 6.850 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 4.645 3.692 5.132 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 1.471 6.059 7.102 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 1.839 3.496 5.577 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 3.199 5.562 4.969 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 5.189 5.992 6.430 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 4.438 5.019 7.716 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 3.601 6.508 7.170 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 2.243 2.125 7.681 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 2.680 1.352 8.837 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 1.541 1.154 9.830 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 1.640 0.340 10.748 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 1.787 1.649 6.915 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 3.052 0.382 8.507 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 3.508 1.865 9.326 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 0.460 1.903 9.639 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 -0.705 1.801 10.509 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 -0.340 2.102 11.957 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 0.157 3.184 12.270 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 0.445 2.559 8.872 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 -1.473 2.496 10.172 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 -1.126 0.798 10.438 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 -0.589 1.139 12.838 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 -0.231 1.276 14.245 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 0.980 0.420 14.590 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 1.333 0.270 15.760 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 -1.039 0.290 12.525 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 -0.018 2.321 14.466 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 -1.078 0.982 14.865 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 1.615 -0.140 13.566 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 2.702 -1.090 13.765 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 4.033 -0.508 13.306 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 5.082 -0.803 13.880 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 1.336 0.099 12.625 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 2.763 -1.358 14.819 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 2.492 -2.005 13.212 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 3.985 0.321 12.269 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 5.166 1.040 11.806 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 5.853 0.296 10.668 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 5.294 -0.642 10.100 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 3.107 0.456 11.788 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 4.877 2.036 11.473 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 5.862 1.167 12.635 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 7.068 0.721 10.339 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 7.827 0.107 9.256 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 7.462 0.721 7.911 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 7.486 0.045 6.882 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 7.476 1.489 10.853 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 8.893 0.236 9.441 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 7.632 -0.964 9.237 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 7.123 2.006 7.925 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 6.742 2.710 6.706 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 7.295 4.130 6.695 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 7.210 4.847 7.692 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 5.220 2.761 6.568 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 4.640 3.696 5.133 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 3.463 4.877 5.793 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 7.129 2.507 8.801 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 7.151 2.171 5.852 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 4.828 1.747 6.490 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 4.788 3.211 7.461 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 7.862 4.529 5.562 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 8.380 5.882 5.400 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 8.982 6.080 4.015 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 8.990 5.162 3.194 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 9.456 7.139 3.712 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 7.936 3.879 4.793 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 7.577 6.601 5.558 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 9.137 6.075 6.160 1.00 0.00 H \r\n---\r\n> HETATM 10 N DBR A 2 1.211 5.332 6.372 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 2.256 4.326 6.124 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 2.671 3.727 7.432 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 3.458 2.760 7.496 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 3.426 5.001 5.437 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 4.577 5.287 6.353 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 4.115 3.996 4.103 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 1.537 6.182 6.887 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 1.858 3.541 5.489 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 3.080 5.939 4.977 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 5.448 5.665 5.749 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 4.920 4.392 6.874 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 4.271 6.049 7.092 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 2.161 4.273 8.629 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 2.455 3.678 9.928 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 3.785 4.181 10.476 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 4.287 3.672 11.478 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 1.578 5.096 8.586 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 1.655 3.918 10.627 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 2.484 2.593 9.833 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 4.351 5.184 9.813 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 5.574 5.821 10.286 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 6.737 4.838 10.303 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 7.133 4.313 9.262 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 3.923 5.513 8.959 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 5.816 6.666 9.642 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 5.413 6.217 11.288 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 7.280 4.592 11.490 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 8.452 3.736 11.634 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 8.050 2.298 11.933 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 8.891 1.466 12.274 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 6.871 5.008 12.314 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 9.042 3.770 10.718 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 9.083 4.116 12.437 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 6.760 2.010 11.803 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 6.242 0.673 12.068 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 6.552 -0.277 10.918 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 6.541 -1.496 11.087 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 6.120 2.736 11.512 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 6.681 0.290 12.989 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 5.165 0.724 12.223 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 6.828 0.290 9.748 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 7.183 -0.504 8.578 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 5.949 -0.868 7.763 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 4.822 -0.566 8.157 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 6.790 1.296 9.668 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 7.881 0.057 7.957 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 7.694 -1.412 8.896 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 6.168 -1.518 6.625 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 5.076 -1.888 5.732 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 4.686 -0.726 4.828 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 3.577 -0.685 4.296 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 7.115 -1.762 6.372 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 5.377 -2.741 5.125 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 4.214 -2.200 6.321 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 5.605 0.219 4.657 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 5.304 1.464 3.962 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 6.573 2.125 3.439 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 7.566 2.238 4.157 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 4.575 2.436 4.890 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 4.113 4.000 4.108 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 3.428 4.997 5.431 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 6.537 0.070 5.018 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 4.654 1.239 3.115 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 3.666 1.966 5.268 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 5.207 2.662 5.749 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 6.534 2.559 2.184 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 7.671 3.236 1.572 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 7.468 3.408 0.072 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 6.444 2.999 -0.476 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 8.311 3.947 -0.590 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 5.695 2.417 1.640 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 7.809 4.211 2.039 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 8.579 2.661 1.756 1.00 0.00 H \r\n194,204c194,204\r\n< pose -14.4575 6.20631 11.2259 0.03966 0.07733 -0.91417 -1.59406 0 -2.47018 0 0 0 0 1.04957 0 0.15055 -2.63331 0 1.12771 0.25402 -7.30377 0 9.64007 0 15.2383 0 15.6365\r\n< GLY:NtermProteinFull_1 -0.41972 0.0357 0.29841 0.00013 0 -0.08668 0.10107 0 0 0 0 0 0 0 0 0 0 0 0.0306 0 0 0 0.79816 0 0 0 0.75767\r\n< DBR:C-conjugated_2 -2.28956 2.71857 1.04566 0.03588 0.04477 -0.34982 0.12058 0 0 0 0 0 0 0.52479 0 0.07528 -1.31665 0 0.64527 0 -0.74337 0 0 0 -0.21498 0 0.29641\r\n< GLY_3 -2.92015 0.23366 2.41262 6e-05 0 0.16053 -2.74394 0 0 0 0 0 0 0 0 0 0 0 0.0024 0 -1.10531 0 0.79816 0 0.84108 0 -2.32089\r\n< GLY_4 -1.06797 0.1477 1.39758 2e-05 0 -0.20122 0.47873 0 0 0 0 0 0 0 0 0 0 0 0.04485 0 -0.89536 0 0.79816 0 2.40819 0 3.11069\r\n< GLY_5 -0.70932 0.06019 0.80801 5e-05 0 0.00253 0.28263 0 0 0 0 0 0 0 0 0 0 0 0.22641 0 -1.11331 0 0.79816 0 2.41171 0 2.76707\r\n< GLY_6 -1.0883 0.08011 1.24844 0.00011 0 0.00941 -0.53054 0 0 0 0 0 0 0 0 0 0 0 0.17755 0 -1.10666 0 0.79816 0 2.73054 0 2.31882\r\n< GLY_7 -1.84184 0.07144 1.77484 0.00011 0 -0.00343 -0.07679 0 0 0 0 0 0 0 0 0 0 0 0.0036 0 -1.12927 0 0.79816 0 2.99429 0 2.5911\r\n< GLY_8 -0.62839 0.0336 0.6215 0.0001 0 -0.05876 0.48434 0 0 0 0 0 0 0 0 0 0 0 0.00119 0 -1.00361 0 0.79816 0 2.44864 0 2.69676\r\n< CYS:SidechainConjugation_9 -2.8581 2.80455 1.29903 0.00305 0.03256 -0.33686 0.51791 0 0 0 0 0 0 0.52479 0 0.07528 -1.31665 0 -0.00417 0.25402 -0.20688 0 3.25479 0 1.37208 0 5.41541\r\n< GLY:CtermProteinFull_10 -0.63414 0.02079 0.31983 0.00015 0 -0.04988 -0.22805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.24678 0 0.47364\r\n---\r\n> pose -12.6291 2.98883 10.9274 0.02937 0.07509 -0.87606 0.67241 0 -1.07599 0 0 0 0 0.98485 0 0.19081 4.27353 0 0.67137 0.07471 -6.64426 0 9.64007 0 13.0047 0 22.3077\r\n> GLY:NtermProteinFull_1 -0.48698 0.03919 0.30568 0.00012 0 -0.08322 0.5827 0 0 0 0 0 0 0 0 0 0 0 0.0011 0 0 0 0.79816 0 0 0 1.15675\r\n> DBR:C-conjugated_2 -2.53367 1.14396 1.44245 0.02603 0.04462 -0.08684 0.67606 0 0 0 0 0 0 0.49243 0 0.14294 2.13677 0 0.09936 0 -0.02 0 0 0 0.05732 0 3.62141\r\n> GLY_3 -1.59171 0.05159 1.42728 5e-05 0 -0.02606 -1.23202 0 0 0 0 0 0 0 0 0 0 0 0.11094 0 -1.0421 0 0.79816 0 0.87818 0 -0.62568\r\n> GLY_4 -1.53365 0.24847 1.53662 2e-05 0 -0.19897 0.34963 0 0 0 0 0 0 0 0 0 0 0 0.08579 0 -0.90295 0 0.79816 0 2.15388 0 2.537\r\n> GLY_5 -0.86035 0.11441 1.00339 6e-05 0 0.00718 0.28791 0 0 0 0 0 0 0 0 0 0 0 0.00128 0 -1.10221 0 0.79816 0 2.34381 0 2.59363\r\n> GLY_6 -1.12502 0.13214 1.34442 7e-05 0 -0.07287 -0.68413 0 0 0 0 0 0 0 0 0 0 0 0.0228 0 -0.89889 0 0.79816 0 1.93211 0 1.4488\r\n> GLY_7 -1.32028 0.15426 1.681 0.00012 0 -0.25786 0.49227 0 0 0 0 0 0 0 0 0 0 0 0.02042 0 -1.20747 0 0.79816 0 2.15404 0 2.51467\r\n> GLY_8 -0.56963 0.02966 0.68026 8e-05 0 -0.07758 0.41836 0 0 0 0 0 0 0 0 0 0 0 0.3644 0 -0.99634 0 0.79816 0 2.10893 0 2.7563\r\n> CYS:SidechainConjugation_9 -2.24223 1.06121 1.25333 0.00267 0.03048 -0.037 0.05586 0 0 0 0 0 0 0.49243 0 0.04788 2.13677 0 -0.03472 0.07471 -0.4743 0 3.25479 0 1.1263 0 6.74816\r\n> GLY:CtermProteinFull_10 -0.36556 0.01394 0.25295 0.00015 0 -0.04284 -0.27422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.25009 0 0.63268\r\nOnly in /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine: S_0004.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0005.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0005.pdb\r\n11,93c11,93\r\n< ATOM 1 N GLY A 1 9.582 5.412 -7.321 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 8.261 5.188 -6.747 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 8.285 5.344 -5.232 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 9.195 4.856 -4.562 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 9.537 5.303 -8.314 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 9.889 6.337 -7.101 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 10.227 4.748 -6.943 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 7.552 5.895 -7.178 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 7.915 4.188 -7.008 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 7.279 6.027 -4.697 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 7.287 6.370 -3.266 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 6.964 5.144 -2.472 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 5.795 4.865 -2.131 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 6.267 7.463 -3.023 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 6.962 7.332 -1.701 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 7.338 8.521 -4.023 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 6.437 6.362 -5.220 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 8.276 6.720 -2.985 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 5.322 8.010 -2.888 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 7.257 8.354 -1.333 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 7.882 6.748 -1.776 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 6.280 6.852 -0.978 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 8.009 4.272 -2.098 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 7.746 3.002 -1.432 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 7.813 1.840 -2.415 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 7.420 0.719 -2.093 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 8.964 4.534 -2.298 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 8.475 2.852 -0.635 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 6.762 3.033 -0.965 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 8.312 2.115 -3.615 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 8.478 1.082 -4.631 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 7.376 1.159 -5.680 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 7.452 0.510 -6.723 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 8.584 3.064 -3.829 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 9.450 1.195 -5.110 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 8.466 0.101 -4.157 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 6.351 1.956 -5.397 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 5.225 2.110 -6.310 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 4.952 3.579 -6.606 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 5.471 4.466 -5.927 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 6.353 2.469 -4.527 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 5.435 1.581 -7.239 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 4.338 1.652 -5.873 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 4.134 3.831 -7.622 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 3.759 5.192 -7.985 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 4.947 5.959 -8.551 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 5.848 5.372 -9.151 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 3.763 3.059 -8.157 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 2.955 5.164 -8.720 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 3.373 5.709 -7.107 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 4.944 7.273 -8.357 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 6.037 8.119 -8.823 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 5.763 9.587 -8.523 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 4.625 9.974 -8.255 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 4.165 7.697 -7.875 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 6.965 7.813 -8.340 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 6.172 7.981 -9.895 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 6.811 10.401 -8.572 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 6.686 11.829 -8.306 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 6.954 12.142 -6.839 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 7.007 13.307 -6.443 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 7.719 10.021 -8.798 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 7.386 12.379 -8.933 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 5.684 12.163 -8.575 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 7.123 11.097 -6.038 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 7.401 11.258 -4.616 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 8.896 11.176 -4.334 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 9.674 10.741 -5.183 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 6.674 10.189 -3.800 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 7.332 8.518 -4.019 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 6.271 7.468 -3.027 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 7.057 10.165 -6.423 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 7.041 12.238 -4.302 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 6.731 10.438 -2.740 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 5.620 10.175 -4.077 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 9.291 11.595 -3.137 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 10.683 11.502 -2.713 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 10.813 11.673 -1.205 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 9.819 11.863 -0.504 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 11.894 11.624 -0.687 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 8.610 11.988 -2.503 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 11.089 10.535 -3.009 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 11.270 12.266 -3.222 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 6.034 4.273 0.516 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 6.434 4.482 1.903 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 5.435 5.367 2.637 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 5.036 6.418 2.135 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 6.705 3.690 0.059 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 5.137 3.831 0.491 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 5.984 5.155 0.047 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 6.513 3.519 2.407 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 7.422 4.941 1.931 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 5.034 4.936 3.828 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 4.127 5.751 4.651 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 4.827 7.017 5.035 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 4.273 8.133 4.948 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 3.731 4.952 5.875 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 2.847 6.158 5.775 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 2.972 3.713 4.801 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 5.316 4.026 4.261 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 3.242 6.001 4.072 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 3.689 4.550 6.898 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 1.776 5.850 5.932 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 2.898 6.625 4.789 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 3.145 6.892 6.545 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 6.153 6.949 5.515 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 6.855 8.134 5.995 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 6.753 8.259 7.509 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 7.427 9.089 8.120 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 6.627 6.058 5.527 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 7.903 8.079 5.700 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 6.435 9.022 5.523 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 5.906 7.431 8.111 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 5.744 7.420 9.560 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 6.754 6.492 10.221 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 7.139 6.696 11.372 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 5.361 6.792 7.550 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 5.866 8.432 9.947 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 4.732 7.101 9.810 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 7.180 5.470 9.486 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 8.227 4.571 9.957 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 7.656 3.492 10.869 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 8.393 2.830 11.599 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 6.769 5.312 8.577 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 8.720 4.107 9.103 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 8.983 5.143 10.494 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 6.339 3.321 10.822 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 5.649 2.431 11.749 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 5.588 1.010 11.204 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 5.353 0.059 11.950 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 5.803 3.820 10.127 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 6.165 2.435 12.709 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 4.640 2.801 11.925 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 5.800 0.871 9.900 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 5.703 -0.426 9.241 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 4.289 -0.683 8.736 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 3.342 -0.009 9.143 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 6.035 1.685 9.351 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 6.404 -0.464 8.408 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 5.992 -1.211 9.940 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 4.152 -1.662 7.848 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 2.868 -1.954 7.222 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 2.542 -0.938 6.135 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 1.384 -0.778 5.749 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 4.958 -2.218 7.601 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 2.892 -2.956 6.794 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 2.084 -1.947 7.979 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 3.569 -0.254 5.644 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 3.376 0.941 4.830 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 4.587 1.207 3.946 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 5.427 2.049 4.264 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 3.120 2.160 5.717 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 2.973 3.716 4.807 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 3.728 4.948 5.870 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 4.509 -0.569 5.839 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 2.506 0.787 4.192 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 2.200 2.011 6.283 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 3.933 2.264 6.435 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 4.672 0.485 2.834 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 5.859 0.518 1.988 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 5.624 1.365 0.743 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 4.540 1.916 0.552 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 6.500 1.500 -0.065 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 3.895 -0.103 2.569 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 6.698 0.922 2.553 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 6.127 -0.497 1.696 1.00 0.00 H \r\n194,204c194,204\r\n< pose -15.4332 5.46952 13.6267 0.48426 0.09058 -1.59181 -4.45345 0 -1.49886 0 0 0 0 1.03031 0 13.0318 -5.14166 0 0.51144 0.74298 -6.49473 0 9.64007 0 15.62 0 25.634\r\n< GLY:NtermProteinFull_1 -3.09693 0.34858 2.18346 4e-05 0 -0.50212 -2.32703 0 0 0 0 0 0 0 0 0 0 0 0.28565 0 0 0 0.79816 0 0 0 -2.31019\r\n< DBR:C-conjugated_2 -2.34021 2.13043 2.15325 0.48018 0.04477 -0.09335 -0.26354 0 0 0 0 0 0 0.51516 0 6.5159 -2.57083 0 0.17949 0 0.4352 0 0 0 0.42211 0 7.60854\r\n< GLY_3 -1.19465 0.36865 1.18337 6e-05 0 -0.00987 -0.52245 0 0 0 0 0 0 0 0 0 0 0 0.03066 0 -1.10452 0 0.79816 0 1.4553 0 1.00471\r\n< GLY_4 -1.28201 0.07992 1.31059 6e-05 0 -0.22946 -0.26669 0 0 0 0 0 0 0 0 0 0 0 0.00206 0 -1.11197 0 0.79816 0 2.05008 0 1.35071\r\n< GLY_5 -2.17711 0.29415 2.72252 0.00011 0 -0.12797 -0.94801 0 0 0 0 0 0 0 0 0 0 0 0.01912 0 -1.12203 0 0.79816 0 2.62766 0 2.08659\r\n< GLY_6 -0.91757 0.04799 0.91384 6e-05 0 -0.24046 -0.54773 0 0 0 0 0 0 0 0 0 0 0 0.01081 0 -1.06122 0 0.79816 0 2.88152 0 1.8854\r\n< GLY_7 -1.25049 0.1442 1.01672 0.00011 0 -0.11332 0.71889 0 0 0 0 0 0 0 0 0 0 0 0 0 -1.32697 0 0.79816 0 2.77152 0 2.75883\r\n< GLY_8 -0.51853 0.04559 0.61387 5e-05 0 -0.04775 0.04147 0 0 0 0 0 0 0 0 0 0 0 0.00263 0 -1.09928 0 0.79816 0 2.42619 0 2.2624\r\n< CYS:SidechainConjugation_9 -2.22241 2.0014 1.17703 0.00345 0.04582 -0.20116 -0.1751 0 0 0 0 0 0 0.51516 0 6.5159 -2.57083 0 -0.01898 0.74298 -0.10394 0 3.25479 0 0.95551 0 9.91961\r\n< GLY:CtermProteinFull_10 -0.43329 0.00861 0.35211 0.00015 0 -0.02634 -0.16326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.03009 0 0.56624\r\n---\r\n> pose -13.657 5.02208 14.498 0.64927 0.10456 -1.19166 -4.81405 0 0 -1.12903 0 0 0 1.0913 0 22.8003 24.5762 0 1.92731 0.54905 -7.23922 0 9.64007 0 13.3013 0 66.1285\r\n> GLY:NtermProteinFull_1 -2.06315 0.57667 2.6231 3e-05 0 -0.15154 -3.84487 0 0 0 0 0 0 0 0 0 0 0 0.05978 0 0 0 0.79816 0 0 0 -2.00183\r\n> DBR:C-conjugated_2 -2.164 1.64801 1.72561 0.6411 0.04477 -0.10853 0.10831 0 0 0 0 0 0 0.54565 0 18.685 12.2881 0 0.1082 0 -0.44724 0 0 0 0.0079 0 33.0829\r\n> GLY_3 -1.08651 0.08761 0.8569 6e-05 0 -0.11392 -0.03494 0 0 0 0 0 0 0 0 0 0 0 0.01934 0 -1.10608 0 0.79816 0 0.98239 0 0.40302\r\n> GLY_4 -1.09731 0.14758 1.08052 9e-05 0 -0.09621 1.09597 0 0 0 0 0 0 0 0 0 0 0 0.14286 0 -1.03501 0 0.79816 0 2.02558 0 3.06224\r\n> GLY_5 -0.84311 0.0696 0.99068 7e-05 0 -0.07128 1.11548 0 0 0 0 0 0 0 0 0 0 0 0.2739 0 -1.00791 0 0.79816 0 1.90522 0 3.23082\r\n> GLY_6 -0.70667 0.1009 0.85717 7e-05 0 -0.06879 0.56946 0 0 0 0 0 0 0 0 0 0 0 0.05429 0 -1.0602 0 0.79816 0 1.75158 0 2.29598\r\n> GLY_7 -1.12329 0.14693 1.20229 0.0001 0 -0.12642 0.80647 0 0 0 0 0 0 0 0 0 0 0 0.08796 0 -1.2906 0 0.79816 0 2.1418 0 2.64341\r\n> GLY_8 -0.53012 0.02498 0.56411 7e-05 0 -0.06416 0.47679 0 0 0 0 0 0 0 0 0 0 0 1.07791 0 -0.89368 0 0.79816 0 2.17159 0 3.62566\r\n> CYS:SidechainConjugation_9 -2.68913 1.70619 1.98 0.00755 0.05979 -0.32643 -1.23842 0 0 0 0 0 0 0.54565 0 4.1153 12.2881 0 0.10307 0.54905 -0.39851 0 3.25479 0 1.62122 0 21.5782\r\n> GLY:CtermProteinFull_10 -1.35367 0.51359 2.61764 0.00014 0 -0.0644 -3.86831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.69399 0 -0.66287\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0007.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0007.pdb\r\n11,93c11,93\r\n< ATOM 1 N GLY A 1 3.849 -1.721 6.166 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 3.367 -0.493 6.788 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 4.243 0.695 6.412 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 4.552 0.904 5.239 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 3.257 -2.482 6.430 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 3.836 -1.618 5.172 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 4.783 -1.905 6.470 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 2.340 -0.306 6.476 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 3.357 -0.613 7.871 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 4.640 1.472 7.414 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 5.500 2.639 7.158 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 6.932 2.224 7.295 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 7.819 2.646 6.524 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 5.149 3.727 8.152 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 6.113 4.872 8.229 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 3.533 4.482 7.866 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 4.388 1.328 8.419 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 5.332 2.995 6.146 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 5.095 3.227 9.130 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 5.715 5.648 8.940 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 6.242 5.367 7.264 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 7.091 4.501 8.584 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 7.293 1.332 8.327 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 8.666 0.870 8.494 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 8.866 -0.501 7.860 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 9.320 -0.608 6.721 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 6.583 1.006 8.966 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 9.349 1.588 8.041 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 8.907 0.822 9.556 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 8.525 -1.547 8.604 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 8.607 -2.910 8.094 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 7.226 -3.456 7.755 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 6.340 -2.713 7.332 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 8.200 -1.394 9.548 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 9.237 -2.928 7.205 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 9.082 -3.549 8.837 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 7.047 -4.759 7.945 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 5.787 -5.415 7.617 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 4.799 -5.318 8.772 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 3.627 -5.669 8.630 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 7.804 -5.309 8.325 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 5.359 -4.956 6.727 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 5.973 -6.463 7.380 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 5.277 -4.839 9.915 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 4.426 -4.650 11.083 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 4.789 -3.373 11.829 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 5.727 -2.669 11.455 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 6.257 -4.599 9.976 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 3.383 -4.609 10.770 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 4.528 -5.507 11.750 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 4.040 -3.078 12.887 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 4.273 -1.877 13.680 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 3.367 -0.737 13.234 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 3.368 0.340 13.830 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 3.289 -3.702 13.147 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 4.097 -2.097 14.733 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 5.316 -1.576 13.585 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 2.593 -0.981 12.182 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 1.668 0.020 11.663 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 2.405 1.094 10.874 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 3.448 0.832 10.274 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 2.646 -1.882 11.730 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 0.930 -0.463 11.024 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 1.126 0.478 12.490 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 1.857 2.305 10.878 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 2.526 3.450 10.272 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 1.970 4.762 10.813 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 1.090 4.766 11.672 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 2.366 3.424 8.752 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 3.539 4.479 7.867 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 5.143 3.730 8.151 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 0.955 2.435 11.312 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 3.588 3.397 10.511 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 2.492 2.403 8.390 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 1.358 3.743 8.486 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 2.491 5.873 10.304 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 2.033 7.194 10.719 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 1.388 7.943 9.560 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 1.304 7.428 8.445 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 0.955 9.049 9.728 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 3.222 5.802 9.611 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 1.317 7.091 11.534 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 2.876 7.767 11.104 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 8.122 5.247 1.108 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 8.133 4.621 2.424 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 7.074 5.231 3.333 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 6.519 6.288 3.034 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 8.826 4.829 0.533 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 7.226 5.118 0.684 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 8.308 6.225 1.202 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 7.955 3.551 2.320 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 9.118 4.740 2.876 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 6.797 4.558 4.445 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 5.763 5.044 5.374 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 6.409 5.388 6.680 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 5.744 5.775 7.664 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 4.720 3.959 5.549 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 3.661 4.617 6.381 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 3.900 3.501 4.005 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 7.267 3.671 4.741 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 5.302 5.937 4.963 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 5.035 3.021 6.029 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 2.743 3.966 6.397 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 3.355 5.581 5.970 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 4.041 4.758 7.408 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 7.809 5.270 6.806 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 8.479 5.436 8.090 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 8.687 6.910 8.416 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 9.115 7.258 9.517 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 8.362 5.065 5.986 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 7.885 4.967 8.874 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 9.442 4.926 8.067 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 8.382 7.772 7.453 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 8.451 9.213 7.664 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 7.063 9.807 7.871 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 6.906 11.024 7.962 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 8.096 7.421 6.550 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 9.074 9.424 8.533 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 8.928 9.685 6.805 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 6.060 8.939 7.945 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 4.677 9.378 8.095 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 3.786 8.238 8.572 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 4.156 7.482 9.470 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 6.259 7.950 7.896 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 4.633 10.202 8.807 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 4.311 9.757 7.142 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 2.610 8.120 7.965 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 1.674 7.057 8.309 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 0.587 6.915 7.251 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 0.711 7.445 6.146 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 2.358 8.784 7.247 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 2.214 6.115 8.409 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 1.219 7.271 9.276 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 -0.477 6.199 7.595 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 -1.561 5.937 6.655 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 -1.549 4.486 6.191 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 -2.532 3.993 5.639 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 -0.537 5.826 8.532 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 -2.516 6.163 7.129 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 -1.464 6.599 5.795 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 -0.430 3.806 6.420 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 -0.316 2.389 6.096 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 0.515 2.177 4.837 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 0.176 2.680 3.766 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 0.361 4.283 6.828 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 0.143 1.861 6.932 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 -1.310 1.966 5.957 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 1.604 1.428 4.972 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 2.457 1.105 3.835 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 2.569 -0.401 3.640 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 3.561 -0.896 3.106 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 3.855 1.694 4.026 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 3.903 3.502 4.011 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 4.717 3.957 5.543 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 1.848 1.074 5.886 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 2.017 1.540 2.937 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 4.266 1.354 4.977 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 4.513 1.333 3.237 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 1.545 -1.127 4.077 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 1.532 -2.580 3.964 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 0.431 -3.190 4.823 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 -0.311 -2.475 5.497 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 0.279 -4.380 4.847 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 0.755 -0.659 4.498 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 1.384 -2.863 2.922 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 2.500 -2.977 4.271 1.00 0.00 H \r\n194,204c194,204\r\n< pose -12.5363 2.75037 12.746 0.00999 0.0562 -0.33999 -3.20231 0 -1.09049 -1.53913 0 0 0 0.98244 0 0.06267 -5.05032 0 0.30934 1.95034 -7.47482 0 9.64007 0 16.9903 0 14.2644\r\n< GLY:NtermProteinFull_1 -1.72435 0.02511 1.89587 3e-05 0 -0.16298 -1.8438 0 0 0 0 0 0 0 0 0 0 0 0.00195 0 0 0 0.79816 0 0 0 -1.01\r\n< DBR:C-conjugated_2 -2.00224 0.73377 1.55203 0.00715 0.03974 0.01106 0.04769 0 0 0 0 0 0 0.49122 0 0.03134 -2.52516 0 0.00952 0 -0.37945 0 0 0 0.06152 0 -1.9218\r\n< GLY_3 -0.90398 0.04543 1.05347 0.00011 0 -0.09756 0.12953 0 0 0 0 0 0 0 0 0 0 0 0.04799 0 -0.94262 0 0.79816 0 2.50546 0 2.63597\r\n< GLY_4 -1.25128 0.11301 2.07919 5e-05 0 0.17829 -1.09875 0 0 0 0 0 0 0 0 0 0 0 0.02494 0 -1.36205 0 0.79816 0 3.81271 0 3.29427\r\n< GLY_5 -0.5152 0.03847 0.84214 5e-05 0 -0.12998 0.29607 0 0 0 0 0 0 0 0 0 0 0 0.02599 0 -1.05109 0 0.79816 0 2.17913 0 2.48375\r\n< GLY_6 -1.10857 0.18583 1.41411 0.00012 0 -0.08851 0.53874 0 0 0 0 0 0 0 0 0 0 0 0.002 0 -1.14669 0 0.79816 0 2.38389 0 2.97908\r\n< GLY_7 -0.45635 0.03458 0.61142 5e-05 0 -0.06181 0.1699 0 0 0 0 0 0 0 0 0 0 0 0.00284 0 -1.10397 0 0.79816 0 2.45185 0 2.44666\r\n< GLY_8 -1.46551 0.11686 1.54211 6e-05 0 -0.0648 -1.21328 0 0 0 0 0 0 0 0 0 0 0 0.19986 0 -1.08391 0 0.79816 0 2.14418 0 0.97372\r\n< CYS:SidechainConjugation_9 -2.3161 1.09509 1.10746 0.00223 0.01646 0.03975 0.09626 0 0 0 0 0 0 0.49122 0 0.03134 -2.52516 0 -0.00576 1.95034 -0.40503 0 3.25479 0 1.35873 0 4.19162\r\n< GLY:CtermProteinFull_10 -0.79274 0.36222 0.64823 0.00014 0 0.03655 -0.32468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.09286 0 0.82074\r\n---\r\n> pose -11.9967 1.54277 8.24573 0.05017 0.06172 -1.32112 1.52332 0 -0.62769 0 0 0 0 0.98253 0 0.53087 2.23095 0 0.55485 0.28851 -7.27104 0 9.64007 0 17.2922 0 21.7271\r\n> GLY:NtermProteinFull_1 -0.74256 0.05305 0.35743 0.00011 0 -0.13061 0.37968 0 0 0 0 0 0 0 0 0 0 0 0.01454 0 0 0 0.79816 0 0 0 0.72981\r\n> DBR:C-conjugated_2 -3.24428 0.53846 1.62929 0.04504 0.04477 -0.28431 0.07264 0 0 0 0 0 0 0.49127 0 0.47717 1.11547 0 0.30185 0 -0.01204 0 0 0 0.01834 0 1.19366\r\n> GLY_3 -0.93393 0.08183 0.90865 5e-05 0 -0.10438 -0.03891 0 0 0 0 0 0 0 0 0 0 0 0.09421 0 -1.01575 0 0.79816 0 0.92463 0 0.71457\r\n> GLY_4 -0.72432 0.14695 0.80708 5e-05 0 -0.14117 0.16389 0 0 0 0 0 0 0 0 0 0 0 0.02537 0 -1.11163 0 0.79816 0 1.88438 0 1.84878\r\n> GLY_5 -1.43336 0.06259 1.37644 4e-05 0 -0.25008 0.03634 0 0 0 0 0 0 0 0 0 0 0 0.00743 0 -1.37293 0 0.79816 0 3.12728 0 2.35191\r\n> GLY_6 -1.10837 0.10604 0.57515 0.00012 0 -0.08535 0.54151 0 0 0 0 0 0 0 0 0 0 0 0.04294 0 -1.32452 0 0.79816 0 3.63789 0 3.18357\r\n> GLY_7 -0.44162 0.0549 0.41575 7e-05 0 -0.04146 0.28075 0 0 0 0 0 0 0 0 0 0 0 0.07337 0 -1.11223 0 0.79816 0 2.65303 0 2.68072\r\n> GLY_8 -1.35206 0.09676 0.88301 2e-05 0 -0.1297 0.56627 0 0 0 0 0 0 0 0 0 0 0 0.03227 0 -1.31357 0 0.79816 0 2.90319 0 2.48435\r\n> CYS:SidechainConjugation_9 -1.60961 0.38939 0.78258 0.00451 0.01696 -0.14112 -0.06194 0 0 0 0 0 0 0.49127 0 0.0537 1.11547 0 -0.03712 0.28851 -0.00838 0 3.25479 0 1.94114 0 6.48017\r\n> GLY:CtermProteinFull_10 -0.40657 0.01281 0.51032 0.00015 0 -0.01294 -0.41693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.20228 0 0.68728\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0008.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0008.pdb\r\n11,93c11,93\r\n< ATOM 1 N GLY A 1 0.379 -0.663 6.351 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 1.198 0.015 7.349 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 2.239 0.911 6.690 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 3.400 0.528 6.545 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 -0.294 -1.243 6.810 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 -0.094 0.016 5.790 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 0.963 -1.228 5.768 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 0.559 0.612 8.000 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 1.694 -0.725 7.976 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 1.817 2.107 6.292 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 2.736 3.035 5.615 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 2.802 4.309 6.398 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 2.975 5.416 5.847 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 2.227 3.284 4.210 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 3.652 3.482 3.789 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 1.447 2.386 2.849 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 0.845 2.471 6.419 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 3.728 2.595 5.575 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 1.723 4.260 4.273 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 3.677 3.900 2.744 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 4.208 2.542 3.764 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 4.143 4.182 4.487 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 2.660 4.260 7.801 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 2.632 5.472 8.611 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 2.682 5.143 10.097 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 3.444 5.747 10.852 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 2.576 3.362 8.256 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 3.478 6.106 8.347 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 1.727 6.037 8.390 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 1.865 4.181 10.513 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 1.801 3.782 11.914 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 0.591 4.396 12.607 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 0.294 4.075 13.757 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 1.273 3.714 9.841 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 1.750 2.695 11.981 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 2.713 4.093 12.423 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 -0.104 5.281 11.899 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 -1.347 5.855 12.400 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 -2.440 5.811 11.339 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 -2.201 6.130 10.174 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 0.238 5.563 10.992 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 -1.671 5.306 13.284 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 -1.174 6.886 12.707 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 -3.640 5.416 11.749 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 -4.752 5.253 10.821 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 -4.554 4.033 9.932 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 -5.387 3.733 9.077 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 -3.785 5.222 12.730 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 -5.682 5.153 11.380 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 -4.843 6.147 10.203 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 -3.445 3.330 10.138 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 -3.068 2.221 9.271 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 -2.052 2.661 8.224 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 -1.422 1.830 7.570 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 -2.848 3.571 10.917 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 -2.650 1.414 9.872 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 -3.956 1.826 8.778 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 -1.899 3.971 8.070 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 -1.070 4.526 7.007 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 -1.617 4.157 5.634 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 -2.762 4.469 5.306 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 -2.368 4.600 8.707 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 -1.028 5.610 7.106 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 -0.051 4.155 7.108 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 -0.792 3.490 4.833 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 -1.194 3.069 3.497 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 -1.580 1.595 3.477 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 -1.233 0.840 4.386 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 -0.065 3.308 2.494 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 1.450 2.389 2.855 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 2.224 3.280 4.204 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 0.139 3.270 5.159 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 -2.059 3.659 3.194 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 -0.400 3.028 1.495 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 0.182 4.369 2.471 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 -2.300 1.191 2.436 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 -2.662 -0.209 2.252 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 -2.811 -0.549 0.774 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 -2.632 0.307 -0.091 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 -3.108 -1.664 0.443 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 -2.604 1.872 1.755 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 -1.898 -0.844 2.700 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 -3.597 -0.415 2.772 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 6.349 -2.511 -2.928 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 6.668 -1.376 -3.786 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 6.795 -0.092 -2.976 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 6.696 -0.109 -1.749 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 6.272 -3.339 -3.484 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 7.074 -2.632 -2.250 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 5.481 -2.343 -2.460 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 7.601 -1.571 -4.314 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 5.890 -1.260 -4.540 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 7.014 1.019 -3.669 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 7.141 2.315 -2.982 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 5.921 3.134 -3.265 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 5.459 3.257 -4.418 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 8.392 3.008 -3.481 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 8.666 4.368 -2.913 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 10.016 2.249 -3.707 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 7.111 1.067 -4.710 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 7.213 2.149 -1.911 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 7.950 3.111 -4.483 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 9.451 4.880 -3.535 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 9.056 4.317 -1.894 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 7.733 4.959 -2.920 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 5.268 3.786 -2.196 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 4.105 4.637 -2.414 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 2.854 4.031 -1.791 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 1.767 4.104 -2.363 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 5.616 3.659 -1.257 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 4.289 5.622 -1.984 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 3.952 4.778 -3.484 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 3.015 3.433 -0.616 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 1.893 2.838 0.101 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 2.210 2.675 1.582 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 3.156 3.274 2.094 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 3.938 3.389 -0.208 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 1.011 3.465 -0.020 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 1.659 1.866 -0.333 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 1.413 1.862 2.267 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 1.568 1.668 3.703 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 2.793 0.817 4.014 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 3.302 0.832 5.135 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 0.680 1.366 1.779 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 1.659 2.636 4.194 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 0.675 1.187 4.104 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 3.261 0.075 3.016 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 4.545 -0.609 3.107 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 5.594 0.070 2.236 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 6.548 -0.565 1.787 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 2.713 -0.017 2.173 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 4.879 -0.619 4.145 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 4.427 -1.647 2.798 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 5.412 1.365 2.001 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 6.276 2.107 1.091 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 7.574 2.518 1.775 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 7.990 1.904 2.756 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 4.656 1.848 2.465 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 6.499 1.493 0.219 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 5.752 2.994 0.734 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 8.209 3.560 1.250 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 9.570 3.904 1.642 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 10.592 3.100 0.848 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 11.720 2.896 1.297 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 7.736 4.129 0.562 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 9.737 4.969 1.482 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 9.701 3.715 2.707 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 10.190 2.645 -0.334 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 11.023 1.757 -1.136 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 12.227 2.497 -1.706 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 13.215 1.880 -2.105 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 10.214 1.151 -2.283 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 10.010 2.251 -3.705 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 8.398 3.005 -3.481 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 9.285 2.921 -0.685 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 11.381 0.949 -0.499 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 10.700 0.239 -2.629 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 9.222 0.878 -1.924 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 12.137 3.822 -1.742 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 13.197 4.646 -2.313 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 12.792 6.114 -2.352 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 11.692 6.476 -1.935 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 13.549 6.934 -2.793 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 11.315 4.270 -1.365 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 14.105 4.531 -1.722 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 13.423 4.300 -3.321 1.00 0.00 H \r\n194,204c194,204\r\n< pose -16.2142 2.90061 16.7004 0.09326 0.08962 -0.97807 -3.0896 0 -0.83429 -1.72584 0 0 0 0.9976 0 9.27974 -3.36223 0 0.80486 1.0728 -5.92247 0 9.64007 0 19.8304 0 29.2827\r\n< GLY:NtermProteinFull_1 -1.80635 0.1876 2.15034 0.00012 0 0.00581 -2.28921 0 0 0 0 0 0 0 0 0 0 0 0.01216 0 0 0 0.79816 0 0 0 -0.94136\r\n< DBR:C-conjugated_2 -2.47263 0.55078 1.98865 0.08966 0.04477 -0.07555 0.63015 0 0 0 0 0 0 0.4988 0 4.63987 -1.68112 0 0.08189 0 0.21843 0 0 0 0.29427 0 4.80797\r\n< GLY_3 -1.26451 0.09987 1.01357 0.00015 0 -0.10547 0.13338 0 0 0 0 0 0 0 0 0 0 0 0.00413 0 -0.87618 0 0.79816 0 3.01298 0 2.81608\r\n< GLY_4 -0.72972 0.05638 0.85169 5e-05 0 -0.09327 0.48542 0 0 0 0 0 0 0 0 0 0 0 0.16273 0 -1.11092 0 0.79816 0 3.66816 0 4.08869\r\n< GLY_5 -1.51262 0.53247 1.75582 3e-05 0 -0.24088 -0.06337 0 0 0 0 0 0 0 0 0 0 0 0.07622 0 -1.10789 0 0.79816 0 3.19735 0 3.43529\r\n< GLY_6 -0.65892 0.10941 0.77758 5e-05 0 -0.11417 0.46832 0 0 0 0 0 0 0 0 0 0 0 0.2173 0 -0.88316 0 0.79816 0 3.56101 0 4.27559\r\n< GLY_7 -1.97141 0.64773 2.45969 6e-05 0 -0.1653 -1.25618 0 0 0 0 0 0 0 0 0 0 0 0.25708 0 -1.10764 0 0.79816 0 2.3895 0 2.0517\r\n< GLY_8 -2.6104 0.18569 2.07068 2e-05 0 -0.29455 0.16046 0 0 0 0 0 0 0 0 0 0 0 0.0011 0 -0.91545 0 0.79816 0 2.35379 0 1.7495\r\n< CYS:SidechainConjugation_9 -2.78365 0.51355 3.14951 0.00296 0.04485 0.13908 -1.15638 0 0 0 0 0 0 0.4988 0 4.63987 -1.68112 0 -0.00774 1.0728 -0.13965 0 3.25479 0 1.31538 0 8.86308\r\n< GLY:CtermProteinFull_10 -0.40396 0.01712 0.48286 0.00014 0 -0.03378 -0.20219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.03796 0 0.69632\r\n---\r\n> pose -15.5474 2.3672 11.7508 0.01611 0.06553 -1.2054 3.46437 0 -0.4439 0 0 0 0 1.00492 0 3.34313 12.1469 0 1.74003 1.45745 -7.14327 0 9.64007 0 15.3101 0 37.9666\r\n> GLY:NtermProteinFull_1 -1.14787 0.12664 0.90613 0.00013 0 -0.19622 -0.18561 0 0 0 0 0 0 0 0 0 0 0 0.00142 0 0 0 0.79816 0 0 0 0.30277\r\n> DBR:C-conjugated_2 -2.77802 0.59973 0.92661 0.01035 0.02628 -0.09538 0.14472 0 0 0 0 0 0 0.50246 0 1.82786 6.07346 0 0.02917 0 -0.71104 0 0 0 -0.19788 0 6.35832\r\n> GLY_3 -0.88079 0.06853 0.69547 0.00012 0 -0.06525 0.2527 0 0 0 0 0 0 0 0 0 0 0 0.01025 0 -1.1031 0 0.79816 0 1.6221 0 1.39819\r\n> GLY_4 -1.52331 0.1518 1.58974 0.00011 0 -0.20461 0.32626 0 0 0 0 0 0 0 0 0 0 0 0.04615 0 -1.29658 0 0.79816 0 3.34228 0 3.23001\r\n> GLY_5 -0.59761 0.07162 0.70506 7e-05 0 -0.05707 0.46628 0 0 0 0 0 0 0 0 0 0 0 0.5938 0 -0.82225 0 0.79816 0 2.54423 0 3.70229\r\n> GLY_6 -1.02467 0.17161 1.22742 9e-05 0 -0.15902 0.44823 0 0 0 0 0 0 0 0 0 0 0 0.16215 0 -1.09785 0 0.79816 0 2.45725 0 2.98338\r\n> GLY_7 -2.49911 0.17867 1.96315 8e-05 0 -0.12814 0.75718 0 0 0 0 0 0 0 0 0 0 0 0.746 0 -1.31954 0 0.79816 0 2.78299 0 3.27944\r\n> GLY_8 -1.28287 0.18906 1.22664 8e-05 0 -0.10525 0.98849 0 0 0 0 0 0 0 0 0 0 0 0.19258 0 -1.00736 0 0.79816 0 2.26862 0 3.26815\r\n> CYS:SidechainConjugation_9 -2.59909 0.60985 1.42325 0.00492 0.03926 -0.16413 0.23242 0 0 0 0 0 0 0.50246 0 1.51527 6.07346 0 -0.04149 1.45745 0.21444 0 3.25479 0 0.70571 0 13.2286\r\n> GLY:CtermProteinFull_10 -1.21409 0.1997 1.08731 0.00015 0 -0.03033 0.03371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.21523 0 0.65938\r\nOnly in /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine: S_0009.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0010.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0010.pdb\r\n11,93c11,93\r\n< ATOM 1 N GLY A 1 2.936 1.841 -2.608 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 3.928 1.523 -1.588 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 4.078 2.665 -0.591 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 3.338 3.648 -0.642 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 2.858 1.076 -3.248 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 2.050 2.003 -2.173 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 3.218 2.662 -3.104 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 3.633 0.614 -1.064 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 4.888 1.323 -2.064 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 5.039 2.529 0.316 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 5.303 3.601 1.290 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 6.674 3.410 1.860 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 6.938 3.676 3.051 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 4.247 3.542 2.375 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 5.052 2.766 3.373 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 5.441 4.130 1.152 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 5.658 1.692 0.411 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 5.262 4.563 0.787 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 3.826 4.436 2.858 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 5.939 3.380 3.694 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 5.447 1.840 2.952 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 4.419 2.533 4.247 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 7.700 2.912 1.029 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 9.097 2.926 1.444 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 9.909 3.910 0.612 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 9.655 4.088 -0.579 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 7.460 2.535 0.123 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 9.161 3.196 2.498 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 9.517 1.926 1.344 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 10.887 4.548 1.247 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 11.674 5.587 0.594 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 11.867 6.789 1.509 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 12.020 6.639 2.722 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 11.091 4.306 2.206 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 12.645 5.183 0.308 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 11.174 5.900 -0.323 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 11.858 7.981 0.923 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 11.982 9.214 1.691 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 10.768 10.112 1.490 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 10.876 11.337 1.540 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 11.764 8.034 -0.081 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 12.091 8.974 2.748 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 12.885 9.743 1.387 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 9.613 9.495 1.263 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 8.433 10.222 0.812 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 7.652 10.791 1.990 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 6.658 11.493 1.807 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 9.552 8.498 1.407 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 8.736 11.030 0.147 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 7.793 9.554 0.235 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 8.108 10.484 3.199 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 7.504 11.031 4.408 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 6.222 10.290 4.767 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 6.098 9.740 5.862 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 8.894 9.855 3.283 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 8.212 10.961 5.233 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 7.287 12.088 4.259 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 5.272 10.278 3.839 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 4.062 9.479 3.992 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 4.296 8.036 3.562 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 3.431 7.178 3.736 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 5.391 10.836 3.006 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 3.738 9.504 5.032 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 3.260 9.915 3.395 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 5.471 7.775 2.998 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 5.911 6.409 2.743 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 7.428 6.296 2.822 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 8.114 6.286 1.799 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 5.441 5.941 1.366 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 5.432 4.144 1.160 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 4.252 3.544 2.370 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 6.074 8.543 2.741 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 5.474 5.758 3.500 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 4.430 6.306 1.183 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 6.087 6.365 0.597 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 7.948 6.211 4.042 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 9.389 6.201 4.262 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 9.730 5.682 5.653 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 8.842 5.335 6.432 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 10.876 5.607 6.001 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 7.328 6.151 4.837 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 9.868 5.575 3.509 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 9.783 7.210 4.139 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 3.522 11.890 2.729 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 4.220 11.179 1.665 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 4.592 9.767 2.097 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 4.333 8.799 1.381 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 3.290 12.812 2.419 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 2.684 11.398 2.966 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 4.112 11.948 3.534 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 3.586 11.137 0.779 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 5.120 11.728 1.390 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 5.200 9.655 3.273 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 5.557 8.330 3.806 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 4.725 8.055 5.019 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 4.727 8.817 6.009 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 7.034 8.324 4.143 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 7.517 8.703 5.511 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 6.648 6.562 4.243 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 5.464 10.458 3.890 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 5.347 7.572 3.057 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 7.858 8.426 3.421 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 8.300 7.968 5.845 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 6.717 8.669 6.253 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 7.944 9.720 5.476 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 3.910 6.904 5.047 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 3.135 6.542 6.228 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 2.753 5.067 6.206 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 2.749 4.433 5.151 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 3.862 6.315 4.228 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 3.715 6.758 7.124 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 2.234 7.154 6.273 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 2.434 4.527 7.377 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 2.074 3.119 7.498 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 3.170 2.330 8.203 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 2.888 1.442 9.008 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 2.440 5.106 8.204 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 1.141 3.028 8.053 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 1.900 2.701 6.507 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 4.420 2.658 7.896 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 5.560 2.037 8.560 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 5.869 0.671 7.961 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 5.577 0.414 6.793 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 4.585 3.356 7.185 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 6.432 2.684 8.467 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 5.349 1.933 9.624 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 6.461 -0.203 8.767 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 6.797 -1.550 8.323 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 7.816 -1.519 7.191 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 8.950 -1.079 7.376 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 6.685 0.073 9.713 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 7.196 -2.121 9.161 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 5.893 -2.059 7.990 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 7.404 -1.990 6.019 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 8.294 -2.057 4.865 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 8.128 -0.836 3.970 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 8.704 -0.768 2.884 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 6.451 -2.310 5.924 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 9.327 -2.125 5.206 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 8.084 -2.962 4.296 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 7.336 0.126 4.431 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 7.111 1.357 3.682 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 8.045 2.465 4.150 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 9.250 2.421 3.901 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 6.879 0.002 5.323 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 7.265 1.170 2.620 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 6.075 1.673 3.805 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 7.482 3.459 4.828 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 8.269 4.565 5.361 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 7.736 5.020 6.713 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 6.627 4.658 7.108 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 8.259 5.748 4.392 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 6.654 6.567 4.242 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 7.033 8.317 4.143 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 6.483 3.449 4.979 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 9.298 4.228 5.487 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 8.988 6.491 4.717 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 8.558 5.408 3.400 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 8.532 5.814 7.421 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 8.106 6.392 8.690 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 9.131 6.132 9.786 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 10.163 5.504 9.548 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 8.938 6.540 10.898 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 9.456 6.022 7.071 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 7.961 7.465 8.570 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 7.144 5.968 8.978 1.00 0.00 H \r\n194,204c194,204\r\n< pose -20.6347 224.376 16.5377 1.00646 0.08818 -1.61805 -0.7254 0 -0.80405 0 0 0 0 4.00699 0 149.046 -2.98052 0 2.6019 0.9232 -5.45435 0 9.64007 0 23.5814 0 399.591\r\n< GLY:NtermProteinFull_1 -0.89665 5.96397 0.38243 0.00013 0 0.02254 -0.09745 0 0 0 0 0 0 0 0 0 0 0 0.03645 0 0 0 0.79816 0 0 0 6.20957\r\n< DBR:C-conjugated_2 -3.1113 99.7261 1.95293 0.99979 0.04477 -0.40889 -0.31011 0 0 0 0 0 0 2.00349 0 74.523 -1.49026 0 0.68495 0 0.80433 0 0 0 2.0646 0 177.483\r\n< GLY_3 -2.09777 5.8207 1.26297 5e-05 0 -0.20304 0.05133 0 0 0 0 0 0 0 0 0 0 0 0.12013 0 -1.11213 0 0.79816 0 3.90185 0 8.54223\r\n< GLY_4 -1.4994 0.22695 1.62079 4e-05 0 -0.08644 0.61761 0 0 0 0 0 0 0 0 0 0 0 0.03048 0 -1.11328 0 0.79816 0 3.80024 0 4.39516\r\n< GLY_5 -0.8382 0.14012 0.80846 0.0001 0 -0.0812 0.49614 0 0 0 0 0 0 0 0 0 0 0 0.74374 0 -1.09607 0 0.79816 0 3.64863 0 4.61988\r\n< GLY_6 -1.63391 0.2709 1.64426 5e-05 0 -0.08809 -0.85228 0 0 0 0 0 0 0 0 0 0 0 0.08366 0 -1.06304 0 0.79816 0 2.52655 0 1.68625\r\n< GLY_7 -1.37766 0.24082 1.57066 0.00015 0 -0.19068 0.43771 0 0 0 0 0 0 0 0 0 0 0 0.28239 0 -0.52183 0 0.79816 0 2.75849 0 3.9982\r\n< GLY_8 -1.16989 0.27291 1.16283 5e-05 0 0.04986 -0.88038 0 0 0 0 0 0 0 0 0 0 0 0.58627 0 -1.03279 0 0.79816 0 2.77994 0 2.56696\r\n< CYS:SidechainConjugation_9 -5.58733 111.536 3.74876 0.00595 0.04341 -0.41259 -0.30314 0 0 0 0 0 0 2.00349 0 74.523 -1.49026 0 0.03382 0.9232 -0.31954 0 3.25479 0 1.48172 0 189.442\r\n< GLY:CtermProteinFull_10 -2.42258 0.17748 2.38366 0.00015 0 -0.21951 0.11518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.61936 0 1.4519\r\n---\r\n> pose -13.2959 13.3167 11.2037 0.04452 0.09013 -1.47837 -1.01598 0 -1.09308 0 0 0 0 1.19469 0 18.533 22.6466 0 0.23816 0.23434 -7.42632 0 9.64007 0 17.608 0 70.4402\r\n> GLY:NtermProteinFull_1 -0.48738 0.0364 0.52056 0.00015 0 -0.14342 0.59475 0 0 0 0 0 0 0 0 0 0 0 0.02834 0 0 0 0.79816 0 0 0 1.34756\r\n> DBR:C-conjugated_2 -1.85322 5.03588 0.7064 0.04048 0.04477 -0.31784 0.65159 0 0 0 0 0 0 0.59734 0 9.80148 11.3233 0 0.06776 0 -0.75276 0 0 0 -0.21475 0 25.1304\r\n> GLY_3 -1.42685 1.31859 1.21478 0.0001 0 -0.2067 -0.13769 0 0 0 0 0 0 0 0 0 0 0 0.0075 0 -1.14277 0 0.79816 0 1.34043 0 1.76555\r\n> GLY_4 -0.50806 0.03395 0.68116 0.00012 0 -0.10053 -0.04148 0 0 0 0 0 0 0 0 0 0 0 0.08018 0 -1.0341 0 0.79816 0 3.3749 0 3.2843\r\n> GLY_5 -2.1279 0.17011 2.356 7e-05 0 -0.10508 -1.62883 0 0 0 0 0 0 0 0 0 0 0 0.0029 0 -1.09855 0 0.79816 0 3.09451 0 1.46139\r\n> GLY_6 -0.72439 0.09992 0.94785 3e-05 0 -0.11039 0.6101 0 0 0 0 0 0 0 0 0 0 0 0.02264 0 -0.89377 0 0.79816 0 2.65545 0 3.40562\r\n> GLY_7 -0.66972 0.04363 0.82684 5e-05 0 0.027 0.16919 0 0 0 0 0 0 0 0 0 0 0 0.00622 0 -1.10527 0 0.79816 0 2.29028 0 2.38639\r\n> GLY_8 -1.34218 0.11649 1.38188 4e-05 0 -0.11927 -0.49152 0 0 0 0 0 0 0 0 0 0 0 0.01309 0 -1.2026 0 0.79816 0 2.99851 0 2.1526\r\n> CYS:SidechainConjugation_9 -3.26564 6.35351 2.08852 0.00335 0.04536 -0.3506 -0.4275 0 0 0 0 0 0 0.59734 0 8.73153 11.3233 0 0.00953 0.23434 -0.19649 0 3.25479 0 2.0788 0 30.4801\r\n> GLY:CtermProteinFull_10 -0.89058 0.10818 0.47971 0.00014 0 -0.05156 -0.3146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.01009 0 0.11936\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/score.sc /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/score.sc\r\n3,9c3,9\r\n< SCORE: 35.607 9.682 0.999 0.000 0.000 -4.862 0.000 -9.605 2.280 6.690 0.463 0.070 1.140 9.183 0.000 0.000 0.000 0.000 -1.351 0.000 2.222 -7.543 0.000 16.599 9.640 0.000 0.000 S_0001\r\n< SCORE: 15.637 0.151 1.050 0.000 0.000 -2.633 0.000 -14.457 0.254 -1.594 0.040 0.077 6.206 11.226 0.000 0.000 0.000 -2.470 -0.914 0.000 1.128 -7.304 0.000 15.238 9.640 0.000 0.000 S_0003\r\n< SCORE: 25.634 13.032 1.030 0.000 0.000 -5.142 0.000 -15.433 0.743 -4.453 0.484 0.091 5.470 13.627 0.000 0.000 0.000 -1.499 -1.592 0.000 0.511 -6.495 0.000 15.620 9.640 0.000 0.000 S_0005\r\n< SCORE: 14.264 0.063 0.982 0.000 0.000 -5.050 0.000 -12.536 1.950 -3.202 0.010 0.056 2.750 12.746 0.000 -1.539 0.000 -1.090 -0.340 0.000 0.309 -7.475 0.000 16.990 9.640 0.000 0.000 S_0007\r\n< SCORE: 29.283 9.280 0.998 0.000 0.000 -3.362 0.000 -16.214 1.073 -3.090 0.093 0.090 2.901 16.700 0.000 -1.726 0.000 -0.834 -0.978 0.000 0.805 -5.922 0.000 19.830 9.640 0.000 0.000 S_0008\r\n< SCORE: 38.521 18.677 1.030 0.000 0.000 -3.410 0.000 -9.831 0.193 1.606 0.355 0.077 2.830 7.693 0.000 0.000 0.000 0.000 -0.838 0.000 0.011 -6.914 0.000 17.402 9.640 0.000 0.000 S_0009\r\n< SCORE: 399.591 149.046 4.007 0.000 0.000 -2.981 0.000 -20.635 0.923 -0.725 1.006 0.088 224.376 16.538 0.000 0.000 0.000 -0.804 -1.618 0.000 2.602 -5.454 0.000 23.581 9.640 0.000 0.000 S_0010\r\n---\r\n> SCORE: 117.744 12.031 1.139 0.000 0.000 85.198 0.000 -14.758 0.299 1.935 0.320 0.079 1.313 13.085 0.000 -1.042 0.000 -0.033 -1.119 0.000 0.795 -6.424 0.000 15.286 9.640 0.000 0.000 S_0001\r\n> SCORE: 22.308 0.191 0.985 0.000 0.000 4.274 0.000 -12.629 0.075 0.672 0.029 0.075 2.989 10.927 0.000 0.000 0.000 -1.076 -0.876 0.000 0.671 -6.644 0.000 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/home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0002.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0002.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0003.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0003.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0004.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0004.pdb differ\r\nFiles /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0005.pdb and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0005.pdb differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/log1 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32.7156 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.7345 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 32.7342 8.08534e-05 8.08534e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 32.7342 8.08534e-05 8.08534e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.1026 8.08534e-05 8.08534e-05 0.14575\r\n248,252c248,252\r\n< protocols.relax.FastRelax: CMD: repack 21.3843 5.12216e-05 5.12216e-05 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.413 5.12216e-05 5.12216e-05 0.154\r\n< protocols.relax.FastRelax: CMD: min 21.4129 4.11451e-05 4.11451e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.4129 4.11451e-05 4.11451e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.9469 4.11451e-05 4.11451e-05 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 33.1026 8.08534e-05 8.08534e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.1284 8.08534e-05 8.08534e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 33.1283 2.49685e-05 2.49685e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.1283 2.49685e-05 2.49685e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.6085 2.49685e-05 2.49685e-05 0.30745\r\n257,261c257,261\r\n< protocols.relax.FastRelax: CMD: repack 21.9469 4.11451e-05 4.11451e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.989 4.11451e-05 4.11451e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 21.9889 1.62415e-05 1.62415e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.9889 1.62415e-05 1.62415e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.7907 1.62415e-05 1.62415e-05 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 33.6085 2.49685e-05 2.49685e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.6463 2.49685e-05 2.49685e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 33.6462 2.90403e-05 2.90403e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.6462 2.90403e-05 2.90403e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 34.3673 2.90403e-05 2.90403e-05 0.55\r\n266,270c266,270\r\n< protocols.relax.FastRelax: CMD: repack 22.7907 1.62415e-05 1.62415e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 22.7907 1.84004e-05 1.84004e-05 0.55\r\n< protocols.relax.FastRelax: MRP: 0 22.7907 22.7907 1.84004e-05 1.84004e-05 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 22.7907 1.84004e-05 1.84004e-05 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 22.7907 1.84004e-05 1.84004e-05 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 34.3673 2.90403e-05 2.90403e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 34.3672 3.84276e-05 3.84276e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 34.3672 34.3672 3.84276e-05 3.84276e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 34.3672 3.84276e-05 3.84276e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 34.3672 3.84276e-05 3.84276e-05 0.55\r\n274c274\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1\t--\t30.5016\t2\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1\t--\t30.3897\t2\t1\r\n304,307c304,335\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 DALA:C-conjugated anchor: SG 4 root: CB \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 5 root: C \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 4 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 84.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 4 DALA:C-conjugated anchor: SG 3 root: CB \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 4 root: C \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 3 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 13.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 13.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 3 from attempt 13.\r\n325,327c353,355\r\n< protocols.relax.FastRelax: CMD: repeat 2965.05 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 2965.05 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2544.96 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 2522.42 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2522.42 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2511.97 0 0 0.022\r\n330c358\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n332,336c360,364\r\n< protocols.relax.FastRelax: CMD: repack 2544.96 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2549.77 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min -9.1433 0.835526 0.835526 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -9.1433 0.835526 0.835526 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -4.72626 0.835526 0.835526 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 2511.97 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2512.09 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min -10.7893 1.07144 1.07144 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -10.7893 1.07144 1.07144 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -9.88952 1.07144 1.07144 0.14575\r\n339c367\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n341,345c369,373\r\n< protocols.relax.FastRelax: CMD: repack -4.72626 0.835526 0.835526 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -4.41665 0.835526 0.835526 0.154\r\n< protocols.relax.FastRelax: CMD: min -13.1453 1.27415 1.27415 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -13.1453 1.27415 1.27415 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -10.1141 1.27415 1.27415 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack -9.88952 1.07144 1.07144 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -9.82645 1.07144 1.07144 0.154\r\n> protocols.relax.FastRelax: CMD: min -10.0319 1.07367 1.07367 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -10.0319 1.07367 1.07367 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -8.8642 1.07367 1.07367 0.30745\r\n350,354c378,382\r\n< protocols.relax.FastRelax: CMD: repack -10.1141 1.27415 1.27415 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -9.87506 1.27415 1.27415 0.31955\r\n< protocols.relax.FastRelax: CMD: min -9.87598 1.27408 1.27408 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -9.87598 1.27408 1.27408 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -5.32156 1.27408 1.27408 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack -8.8642 1.07367 1.07367 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -8.77212 1.07367 1.07367 0.31955\r\n> protocols.relax.FastRelax: CMD: min -11.7876 1.10896 1.10896 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -11.7876 1.10896 1.10896 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -10.7754 1.10896 1.10896 0.55\r\n359,363c387,391\r\n< protocols.relax.FastRelax: CMD: repack -5.32156 1.27408 1.27408 0.55\r\n< protocols.relax.FastRelax: CMD: min -11.2594 1.363 1.363 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -11.2594 -11.2594 1.363 1.363 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -11.2594 1.363 1.363 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -11.2594 1.363 1.363 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack -10.7754 1.10896 1.10896 0.55\r\n> protocols.relax.FastRelax: CMD: min -15.6375 1.45893 1.45893 0.55\r\n> protocols.relax.FastRelax: MRP: 0 -15.6375 -15.6375 1.45893 1.45893 \r\n> protocols.relax.FastRelax: CMD: accept_to_best -15.6375 1.45893 1.45893 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat -15.6375 1.45893 1.45893 0.55\r\n371c399\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 84.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 13.\r\n377,379c405,407\r\n< protocols.relax.FastRelax: CMD: repeat 26.55 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 26.55 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.8556 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 22.1667 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 22.1667 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 20.3322 0 0 0.022\r\n384,388c412,416\r\n< protocols.relax.FastRelax: CMD: repack 21.8556 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.9094 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 21.9086 5.04749e-05 5.04749e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.9086 5.04749e-05 5.04749e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.955 5.04749e-05 5.04749e-05 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 20.3322 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 20.3533 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 20.3512 8.5776e-05 8.5776e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 20.3512 8.5776e-05 8.5776e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 20.7603 8.5776e-05 8.5776e-05 0.14575\r\n393,397c421,425\r\n< protocols.relax.FastRelax: CMD: repack 22.955 5.04749e-05 5.04749e-05 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 23.0283 5.04749e-05 5.04749e-05 0.154\r\n< protocols.relax.FastRelax: CMD: min 23.0282 6.78947e-05 6.78947e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 23.0282 6.78947e-05 6.78947e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.3922 6.78947e-05 6.78947e-05 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 20.7603 8.5776e-05 8.5776e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 20.789 8.5776e-05 8.5776e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 20.7889 8.29714e-05 8.29714e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 20.7889 8.29714e-05 8.29714e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 21.3222 8.29714e-05 8.29714e-05 0.30745\r\n402,406c430,434\r\n< protocols.relax.FastRelax: CMD: repack 24.3922 6.78947e-05 6.78947e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.4998 6.78947e-05 6.78947e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 24.4997 7.24867e-05 7.24867e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 24.4997 7.24867e-05 7.24867e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 26.5482 7.24867e-05 7.24867e-05 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 21.3222 8.29714e-05 8.29714e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 21.3642 8.29714e-05 8.29714e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 21.3641 7.78242e-05 7.78242e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 21.3641 7.78242e-05 7.78242e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 22.1649 7.78242e-05 7.78242e-05 0.55\r\n411,415c439,443\r\n< protocols.relax.FastRelax: CMD: repack 26.5482 7.24867e-05 7.24867e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 26.5481 8.22505e-05 8.22505e-05 0.55\r\n< protocols.relax.FastRelax: MRP: 0 26.5481 26.5481 8.22505e-05 8.22505e-05 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 26.5481 8.22505e-05 8.22505e-05 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 26.5481 8.22505e-05 8.22505e-05 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 22.1649 7.78242e-05 7.78242e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 22.1649 7.30278e-05 7.30278e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 22.1649 22.1649 7.30278e-05 7.30278e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 22.1649 7.30278e-05 7.30278e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 22.1649 7.30278e-05 7.30278e-05 0.55\r\n417c445\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 3 hbonds in pose.\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n419c447\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2\t--\t31.0327\t3\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2\t--\t18.2088\t2\t1\r\n449,452c477,480\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 DALA:C-conjugated anchor: SG 4 root: CB \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 5 root: C \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 4 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 33.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 DALA:C-conjugated anchor: SG 5 root: CB \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 6 root: C \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 5 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 3.\r\n470,472c498,500\r\n< protocols.relax.FastRelax: CMD: repeat 2516.08 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 2516.08 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2512.67 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 2528.86 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2528.86 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2518.04 0 0 0.022\r\n475c503\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n477,481c505,509\r\n< protocols.relax.FastRelax: CMD: repack 2512.67 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2512.71 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 0.0038116 1.23008 1.23008 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 0.0038116 1.23008 1.23008 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2.40463 1.23008 1.23008 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 2518.04 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2518.16 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 3.15158 0.46639 0.46639 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 3.15158 0.46639 0.46639 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 4.89496 0.46639 0.46639 0.14575\r\n484c512\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n486,490c514,518\r\n< protocols.relax.FastRelax: CMD: repack 2.40463 1.23008 1.23008 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2.57291 1.23008 1.23008 0.154\r\n< protocols.relax.FastRelax: CMD: min -14.7781 1.22239 1.22239 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -14.7781 1.22239 1.22239 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -14.2907 1.22239 1.22239 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 4.89496 0.46639 0.46639 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 5.01716 0.46639 0.46639 0.154\r\n> protocols.relax.FastRelax: CMD: min -1.17416 1.18964 1.18964 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -1.17416 1.18964 1.18964 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -0.173849 1.18964 1.18964 0.30745\r\n493c521\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n495,499c523,527\r\n< protocols.relax.FastRelax: CMD: repack -14.2907 1.22239 1.22239 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -14.2523 1.22239 1.22239 0.31955\r\n< protocols.relax.FastRelax: CMD: min -14.2577 1.22243 1.22243 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -14.2577 1.22243 1.22243 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -13.5256 1.22243 1.22243 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack -0.173849 1.18964 1.18964 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -0.0949719 1.18964 1.18964 0.31955\r\n> protocols.relax.FastRelax: CMD: min -0.0973316 1.18961 1.18961 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -0.0973316 1.18961 1.18961 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 1.40465 1.18961 1.18961 0.55\r\n502c530\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n504,508c532,536\r\n< protocols.relax.FastRelax: CMD: repack -13.5256 1.22243 1.22243 0.55\r\n< protocols.relax.FastRelax: CMD: min -16.7371 1.27675 1.27675 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -16.7371 -16.7371 1.27675 1.27675 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -16.7371 1.27675 1.27675 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -16.7371 1.27675 1.27675 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 1.40465 1.18961 1.18961 0.55\r\n> protocols.relax.FastRelax: CMD: min -0.00383734 1.42001 1.42001 0.55\r\n> protocols.relax.FastRelax: MRP: 0 -0.00383734 -0.00383734 1.42001 1.42001 \r\n> protocols.relax.FastRelax: CMD: accept_to_best -0.00383734 1.42001 1.42001 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat -0.00383734 1.42001 1.42001 0.55\r\n516c544\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 33.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3.\r\n522,524c550,552\r\n< protocols.relax.FastRelax: CMD: repeat 8.57056 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 8.57056 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 7.44911 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 28.1879 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 28.1879 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 25.5963 0 0 0.022\r\n527c555\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n529,533c557,561\r\n< protocols.relax.FastRelax: CMD: repack 7.44911 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 7.46196 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 7.46169 1.75222e-05 1.75222e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 7.46169 1.75222e-05 1.75222e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 7.71168 1.75222e-05 1.75222e-05 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 25.5963 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 25.626 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 25.6259 1.16642e-05 1.16642e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 25.6259 1.16642e-05 1.16642e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.2036 1.16642e-05 1.16642e-05 0.14575\r\n536c564\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n538,542c566,570\r\n< protocols.relax.FastRelax: CMD: repack 7.71168 1.75222e-05 1.75222e-05 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 7.7292 1.75222e-05 1.75222e-05 0.154\r\n< protocols.relax.FastRelax: CMD: min 7.72908 4.92787e-05 4.92787e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 7.72908 4.92787e-05 4.92787e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 8.055 4.92787e-05 4.92787e-05 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 26.2036 1.16642e-05 1.16642e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.2441 1.16642e-05 1.16642e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 26.244 2.08073e-05 2.08073e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 26.244 2.08073e-05 2.08073e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.9973 2.08073e-05 2.08073e-05 0.30745\r\n545c573\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n547,551c575,579\r\n< protocols.relax.FastRelax: CMD: repack 8.055 4.92787e-05 4.92787e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 8.0807 4.92787e-05 4.92787e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 8.08062 4.09264e-05 4.09264e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 8.08062 4.09264e-05 4.09264e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 8.57009 4.09264e-05 4.09264e-05 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 26.9973 2.08073e-05 2.08073e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 27.0567 2.08073e-05 2.08073e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 27.0566 1.27678e-05 1.27678e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 27.0566 1.27678e-05 1.27678e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.1877 1.27678e-05 1.27678e-05 0.55\r\n554c582\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n556,560c584,588\r\n< protocols.relax.FastRelax: CMD: repack 8.57009 4.09264e-05 4.09264e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 8.57005 2.81904e-05 2.81904e-05 0.55\r\n< protocols.relax.FastRelax: MRP: 0 8.57005 8.57005 2.81904e-05 2.81904e-05 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 8.57005 2.81904e-05 2.81904e-05 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 8.57005 2.81904e-05 2.81904e-05 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 28.1877 1.27678e-05 1.27678e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 28.1877 1.39088e-05 1.39088e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 28.1877 28.1877 1.39088e-05 1.39088e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 28.1877 1.39088e-05 1.39088e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 28.1877 1.39088e-05 1.39088e-05 0.55\r\n564c592\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3\t--\t15.0007\t2\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3\t--\t24.5182\t2\t1\r\n594,653c622,625\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 DALA:C-conjugated anchor: SG 6 root: CB \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 7 root: C \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 6 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 5.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 5.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 83.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 125.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 127.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 DALA:C-conjugated anchor: SG 4 root: CB \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 5 root: C \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 4 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 30.\r\n667c639\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 189.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 45.\r\n681c653\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 231.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 54.\r\n699,701c671,673\r\n< protocols.relax.FastRelax: CMD: repeat 2539.52 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 2539.52 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2515.08 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 2590.76 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2590.76 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2530.96 0 0 0.022\r\n704c676\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n706,710c678,682\r\n< protocols.relax.FastRelax: CMD: repack 2515.08 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2515.36 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min -21.6682 0.941584 0.941584 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -21.6682 0.941584 0.941584 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -19.2501 0.941584 0.941584 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 2530.96 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2531.65 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 16.3842 0.726287 0.726287 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 16.3842 0.726287 0.726287 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 17.9548 0.726287 0.726287 0.14575\r\n713c685\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n715,719c687,691\r\n< protocols.relax.FastRelax: CMD: repack -19.2501 0.941584 0.941584 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -19.0806 0.941584 0.941584 0.154\r\n< protocols.relax.FastRelax: CMD: min -25.7291 1.00739 1.00739 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -25.7291 1.00739 1.00739 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -24.8416 1.00739 1.00739 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 17.9548 0.726287 0.726287 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 18.0649 0.726287 0.726287 0.154\r\n> protocols.relax.FastRelax: CMD: min 14.5837 0.863417 0.863417 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 14.5837 0.863417 0.863417 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 16.2944 0.863417 0.863417 0.30745\r\n722c694\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n724,728c696,700\r\n< protocols.relax.FastRelax: CMD: repack -24.8416 1.00739 1.00739 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -24.7716 1.00739 1.00739 0.31955\r\n< protocols.relax.FastRelax: CMD: min -25.1088 1.00812 1.00812 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -25.1088 1.00812 1.00812 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -23.8769 1.00812 1.00812 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 16.2944 0.863417 0.863417 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 16.4293 0.863417 0.863417 0.31955\r\n> protocols.relax.FastRelax: CMD: min 16.4215 0.86339 0.86339 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 16.4215 0.86339 0.86339 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 18.985 0.86339 0.86339 0.55\r\n731c703\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n733,737c705,709\r\n< protocols.relax.FastRelax: CMD: repack -23.8769 1.00812 1.00812 0.55\r\n< protocols.relax.FastRelax: CMD: min -44.8803 1.28858 1.28858 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -44.8803 -44.8803 1.28858 1.28858 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -44.8803 1.28858 1.28858 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -44.8803 1.28858 1.28858 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 18.985 0.86339 0.86339 0.55\r\n> protocols.relax.FastRelax: CMD: min 14.8668 1.02778 1.02778 0.55\r\n> protocols.relax.FastRelax: MRP: 0 14.8668 14.8668 1.02778 1.02778 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 14.8668 1.02778 1.02778 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 14.8668 1.02778 1.02778 0.55\r\n745c717\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 231.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 54.\r\n751,753c723,725\r\n< protocols.relax.FastRelax: CMD: repeat 15.2706 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 15.2706 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 12.6757 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 30.1792 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 30.1792 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.7045 0 0 0.022\r\n756c728\r\n< core.pack.pack_rotamers: built 12 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n758,762c730,734\r\n< protocols.relax.FastRelax: CMD: repack 12.6757 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 12.7054 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 12.6988 0.000148369 0.000148369 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 12.6988 0.000148369 0.000148369 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 13.2777 0.000148369 0.000148369 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 26.7045 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.7443 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 26.7437 6.899e-05 6.899e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 26.7437 6.899e-05 6.899e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 27.5181 6.899e-05 6.899e-05 0.14575\r\n765c737\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n767,771c739,743\r\n< protocols.relax.FastRelax: CMD: repack 13.2777 0.000148369 0.000148369 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 13.3183 0.000148369 0.000148369 0.154\r\n< protocols.relax.FastRelax: CMD: min 13.3181 0.000170875 0.000170875 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 13.3181 0.000170875 0.000170875 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 14.0729 0.000170875 0.000170875 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 27.5181 6.899e-05 6.899e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 27.5724 6.899e-05 6.899e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 27.5721 6.62723e-05 6.62723e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 27.5721 6.62723e-05 6.62723e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.5817 6.62723e-05 6.62723e-05 0.30745\r\n774c746\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n776,780c748,752\r\n< protocols.relax.FastRelax: CMD: repack 14.0729 0.000170875 0.000170875 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 14.1324 0.000170875 0.000170875 0.31955\r\n< protocols.relax.FastRelax: CMD: min 14.1323 0.00013694 0.00013694 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 14.1323 0.00013694 0.00013694 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 15.2655 0.00013694 0.00013694 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 28.5817 6.62723e-05 6.62723e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.6613 6.62723e-05 6.62723e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 28.661 9.03218e-05 9.03218e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 28.661 9.03218e-05 9.03218e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30.1772 9.03218e-05 9.03218e-05 0.55\r\n783c755\r\n< core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n785,789c757,761\r\n< protocols.relax.FastRelax: CMD: repack 15.2655 0.00013694 0.00013694 0.55\r\n< protocols.relax.FastRelax: CMD: min 10.7071 0.451074 0.451074 0.55\r\n< protocols.relax.FastRelax: MRP: 0 10.7071 10.7071 0.451074 0.451074 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 10.7071 0.451074 0.451074 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 10.7071 0.451074 0.451074 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 30.1772 9.03218e-05 9.03218e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 30.1769 0.000115094 0.000115094 0.55\r\n> protocols.relax.FastRelax: MRP: 0 30.1769 30.1769 0.000115094 0.000115094 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 30.1769 0.000115094 0.000115094 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 30.1769 0.000115094 0.000115094 0.55\r\n791c763\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 4 hbonds in pose.\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n793c765\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4\t--\t16.7564\t4\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4\t--\t25.238\t2\t1\r\n823,826c795,798\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 DALA:C-conjugated anchor: SG 6 root: CB \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 7 root: C \r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 6 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 6.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 DALA:C-conjugated anchor: SG 5 root: CB \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 GLY:NtermProteinFull anchor: N 6 root: C \r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 GLY:CtermProteinFull anchor: C 5 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 8.\r\n840c812\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 43.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 45.\r\n854c826\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 130.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 57.\r\n868c840\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 130.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 72.\r\n882c854\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 138.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 72.\r\n884,887c856,859\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n891c863,1003\r\n< \tInternal hydrogen bond count:1\r\n---\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 83.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 97.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 97.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 125.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 165.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 307.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 342.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 342.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 343.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 368.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 2 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 2\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:2\r\n900,902c1012,1014\r\n< protocols.relax.FastRelax: CMD: repeat 3164.27 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 3164.27 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2539.51 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 2518.56 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2518.56 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2515.3 0 0 0.022\r\n907,911c1019,1023\r\n< protocols.relax.FastRelax: CMD: repack 2539.51 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2546.67 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min -40.9737 1.03322 1.03322 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -40.9737 1.03322 1.03322 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -39.6717 1.03322 1.03322 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 2515.3 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2515.34 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 6.35003 0.440155 0.440155 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 6.35003 0.440155 0.440155 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7.76338 0.440155 0.440155 0.14575\r\n916,920c1028,1032\r\n< protocols.relax.FastRelax: CMD: repack -39.6717 1.03322 1.03322 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -39.5805 1.03322 1.03322 0.154\r\n< protocols.relax.FastRelax: CMD: min -39.5817 1.03323 1.03323 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -39.5817 1.03323 1.03323 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -37.8853 1.03323 1.03323 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 7.76338 0.440155 0.440155 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7.86245 0.440155 0.440155 0.154\r\n> protocols.relax.FastRelax: CMD: min -0.820372 1.27728 1.27728 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -0.820372 1.27728 1.27728 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 0.370361 1.27728 1.27728 0.30745\r\n925,929c1037,1041\r\n< protocols.relax.FastRelax: CMD: repack -37.8853 1.03323 1.03323 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -37.7515 1.03323 1.03323 0.31955\r\n< protocols.relax.FastRelax: CMD: min -37.7532 1.03331 1.03331 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -37.7532 1.03331 1.03331 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -35.2118 1.03331 1.03331 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 0.370361 1.27728 1.27728 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 0.464254 1.27728 1.27728 0.31955\r\n> protocols.relax.FastRelax: CMD: min 0.463804 1.27726 1.27726 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 0.463804 1.27726 1.27726 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2.25202 1.27726 1.27726 0.55\r\n934,938c1046,1050\r\n< protocols.relax.FastRelax: CMD: repack -35.2118 1.03331 1.03331 0.55\r\n< protocols.relax.FastRelax: CMD: min -39.2002 1.11387 1.11387 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -39.2002 -39.2002 1.11387 1.11387 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -39.2002 1.11387 1.11387 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -39.2002 1.11387 1.11387 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 2.25202 1.27726 1.27726 0.55\r\n> protocols.relax.FastRelax: CMD: min 0.12156 1.47059 1.47059 0.55\r\n> protocols.relax.FastRelax: MRP: 0 0.12156 0.12156 1.47059 1.47059 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 0.12156 1.47059 1.47059 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 0.12156 1.47059 1.47059 0.55\r\n946c1058\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 138.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 368.\r\n952,954c1064,1066\r\n< protocols.relax.FastRelax: CMD: repeat 12.4561 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 12.4561 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 10.2144 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 34.6328 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 34.6328 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 31.3499 0 0 0.022\r\n959,963c1071,1075\r\n< protocols.relax.FastRelax: CMD: repack 10.2144 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 10.2401 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 10.2397 3.99032e-05 3.99032e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 10.2397 3.99032e-05 3.99032e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 10.7395 3.99032e-05 3.99032e-05 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 31.3499 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 31.3876 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 31.3874 2.37706e-05 2.37706e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 31.3874 2.37706e-05 2.37706e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.1193 2.37706e-05 2.37706e-05 0.14575\r\n968,972c1080,1084\r\n< protocols.relax.FastRelax: CMD: repack 10.7395 3.99032e-05 3.99032e-05 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 10.7746 3.99032e-05 3.99032e-05 0.154\r\n< protocols.relax.FastRelax: CMD: min 10.7744 2.94589e-05 2.94589e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 10.7744 2.94589e-05 2.94589e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 11.4261 2.94589e-05 2.94589e-05 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 32.1193 2.37706e-05 2.37706e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.1706 2.37706e-05 2.37706e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 32.1704 1.64357e-05 1.64357e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 32.1704 1.64357e-05 1.64357e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.1245 1.64357e-05 1.64357e-05 0.30745\r\n977,981c1089,1093\r\n< protocols.relax.FastRelax: CMD: repack 11.4261 2.94589e-05 2.94589e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 11.4774 2.94589e-05 2.94589e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 11.4773 5.48128e-05 5.48128e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 11.4773 5.48128e-05 5.48128e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 12.4554 5.48128e-05 5.48128e-05 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 33.1245 1.64357e-05 1.64357e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.1998 1.64357e-05 1.64357e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 33.1996 2.41106e-05 2.41106e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.1996 2.41106e-05 2.41106e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 34.6324 2.41106e-05 2.41106e-05 0.55\r\n986,990c1098,1102\r\n< protocols.relax.FastRelax: CMD: repack 12.4554 5.48128e-05 5.48128e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 12.4543 0.000531873 0.000531873 0.55\r\n< protocols.relax.FastRelax: MRP: 0 12.4543 12.4543 0.000531873 0.000531873 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 12.4543 0.000531873 0.000531873 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 12.4543 0.000531873 0.000531873 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 34.6324 2.41106e-05 2.41106e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 34.6322 3.47424e-05 3.47424e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 34.6322 34.6322 3.47424e-05 3.47424e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 34.6322 3.47424e-05 3.47424e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 34.6322 3.47424e-05 3.47424e-05 0.55\r\n992c1104\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 4 hbonds in pose.\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n994c1106\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5\t--\t19.7475\t4\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5\t--\t30.3307\t2\t1\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0001.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0001.pdb\r\n14c14\r\n< ATOM 4 O GLY A 1 1.006 3.071 1.303 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 0.959 3.163 1.260 1.00 0.00 O \r\n20,88c20,88\r\n< HETATM 10 N DAL A 2 0.376 2.010 -0.579 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 1.599 2.335 -1.304 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 2.666 1.269 -1.089 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 3.734 1.314 -1.700 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 1.307 2.499 -2.789 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 -0.337 1.462 -1.038 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 1.985 3.277 -0.914 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 2.215 2.843 -3.306 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 0.505 3.239 -2.925 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 2.371 0.310 -0.217 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 3.315 -0.754 0.100 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 2.750 -2.120 -0.271 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 1.987 -2.247 -1.229 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 1.469 0.320 0.237 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 4.248 -0.584 -0.436 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 3.547 -0.729 1.164 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 3.130 -3.139 0.493 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 2.651 -4.495 0.254 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 3.363 -5.130 -0.934 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 2.758 -5.870 -1.709 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 3.767 -2.969 1.258 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 2.813 -5.100 1.146 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 1.577 -4.474 0.071 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 4.651 -4.835 -1.071 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 5.397 -5.200 -2.270 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 5.281 -4.123 -3.340 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 5.440 -4.396 -4.530 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 5.126 -4.346 -0.326 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 6.445 -5.352 -2.014 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 5.020 -6.146 -2.658 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 5.002 -2.897 -2.910 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 4.771 -1.794 -3.836 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 5.993 -0.890 -3.933 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 6.995 -1.249 -4.550 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 4.949 -2.724 -1.917 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 4.529 -2.192 -4.822 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 3.910 -1.214 -3.503 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 5.903 0.285 -3.319 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 6.888 1.338 -3.533 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 6.281 2.513 -4.290 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 6.927 3.109 -5.152 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 5.133 0.452 -2.687 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 7.272 1.679 -2.572 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 7.733 0.938 -4.093 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 5.037 2.843 -3.962 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 4.294 3.859 -4.697 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 3.136 3.242 -5.471 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 2.282 3.953 -6.002 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 4.594 2.377 -3.182 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 3.914 4.607 -4.002 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 4.964 4.372 -5.386 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 3.111 1.915 -5.532 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 2.003 1.196 -6.148 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 1.821 1.608 -7.604 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 2.790 1.708 -8.356 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 0.703 1.455 -5.385 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 0.772 1.003 -3.635 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 3.881 1.390 -5.141 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 2.220 0.129 -6.113 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 0.447 2.512 -5.451 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 -0.108 0.892 -5.847 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 0.574 1.845 -7.995 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 0.256 2.191 -9.376 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 -1.170 1.792 -9.730 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 -1.898 1.251 -8.898 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 -1.597 2.005 -10.831 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 -0.174 1.783 -7.319 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 0.385 3.263 -9.520 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 0.955 1.690 -10.046 1.00 0.00 H \r\n---\r\n> HETATM 10 N DAL A 2 0.430 1.906 -0.530 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 1.663 2.208 -1.247 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 2.666 1.068 -1.121 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 3.657 1.017 -1.850 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 1.368 2.493 -2.712 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 -0.250 1.292 -0.956 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 2.108 3.096 -0.797 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 2.301 2.762 -3.229 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 0.654 3.326 -2.787 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 2.403 0.155 -0.192 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 3.287 -0.982 0.036 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 2.550 -2.300 -0.166 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 1.605 -2.381 -0.950 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 1.570 0.252 0.371 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 4.134 -0.927 -0.646 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 3.686 -0.935 1.049 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 2.989 -3.332 0.547 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 2.369 -4.648 0.452 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 2.784 -5.362 -0.828 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 1.980 -6.054 -1.453 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 3.773 -3.202 1.170 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 2.653 -5.248 1.316 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 1.284 -4.542 0.478 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 4.044 -5.190 -1.213 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 4.517 -5.650 -2.513 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 4.390 -4.555 -3.565 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 4.395 -4.829 -4.765 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 4.690 -4.729 -0.589 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 5.558 -5.962 -2.432 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 3.943 -6.523 -2.822 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 4.276 -3.312 -3.107 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 4.117 -2.176 -4.007 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 5.438 -1.446 -4.211 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 6.321 -1.927 -4.920 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 4.301 -3.151 -2.110 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 3.737 -2.523 -4.967 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 3.377 -1.489 -3.597 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 5.567 -0.281 -3.584 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 6.680 0.619 -3.861 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 6.206 1.878 -4.575 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 6.873 2.378 -5.482 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 4.877 -0.012 -2.898 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 7.171 0.889 -2.927 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 7.420 0.105 -4.475 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 5.051 2.387 -4.162 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 4.441 3.538 -4.818 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 3.157 3.146 -5.537 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 2.378 4.005 -5.949 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 4.582 1.966 -3.372 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 4.228 4.308 -4.077 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 5.146 3.965 -5.531 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 2.941 1.843 -5.684 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 1.690 1.331 -6.229 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 1.445 1.858 -7.637 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 2.341 1.843 -8.480 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 0.513 1.720 -5.333 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 0.652 1.121 -3.632 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 3.663 1.191 -5.411 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 1.750 0.243 -6.270 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 0.423 2.806 -5.302 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 -0.411 1.326 -5.755 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 0.226 2.324 -7.885 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 -0.156 2.805 -9.208 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 -1.623 2.512 -9.498 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 -2.327 1.938 -8.667 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 -2.104 2.841 -10.546 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 -0.454 2.346 -7.138 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 0.024 3.877 -9.271 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 0.470 2.329 -9.962 1.00 0.00 H \r\n183,193c183,193\r\n< pose -14.1061 1.91361 11.3698 0.00334 0.00636 -0.72908 1.0795 0 0 -3.25456 0 0 0 1.60087 0.5596 -5.8335 0 10.9648 26.927 30.5016\r\n< GLY:NtermProteinFull_1 -0.53291 0.13219 0.40243 3e-05 0 -0.09962 0.49264 0 0 0 0 0 0 0.008 0 0 0 0.79816 0 1.20092\r\n< DALA:C-conjugated_2 -2.28812 0.32772 1.6956 0.00053 0 -0.00241 -1.954 0 0 0 0 0 0 -0.04161 0 0.22361 0 1.32468 -0.13596 -0.84997\r\n< GLY_3 -2.02812 0.18803 1.64298 5e-05 0 -0.16328 0.93563 0 0 0 0 0 0 0.00251 0 -1.31347 0 0.79816 1.33991 1.4024\r\n< GLY_4 -0.64457 0.03991 0.78224 0.00012 0 -0.06619 0.68443 0 0 0 0 0 0 0.53293 0 -0.76704 0 0.79816 2.52639 3.88638\r\n< GLY_5 -0.71861 0.0559 0.69409 8e-05 0 -0.10079 0.79142 0 0 0 0 0 0 0.1081 0 -1.04221 0 0.79816 2.01852 2.60467\r\n< GLY_6 -1.95596 0.07554 1.3585 5e-05 0 -0.10752 0.85048 0 0 0 0 0 0 0.73396 0 -1.18828 0 0.79816 3.07142 3.63636\r\n< GLY_7 -1.16763 0.07145 1.3298 0.00012 0 -0.02667 -0.08203 0 0 0 0 0 0 0.21058 0 -1.10244 0 0.79816 3.89298 3.92431\r\n< GLY_8 -1.77162 0.29862 1.24022 6e-05 0 -0.05128 -0.17477 0 0 0 0 0 0 0.13768 0 -1.1147 0 0.79816 3.00644 2.36881\r\n< CYS:SidechainConjugation_9 -2.52294 0.53662 1.69201 0.00215 0.00636 -0.15792 -0.47554 0 0 0 0 0 0 -0.09129 0.5596 0.47103 0 3.25479 6.2121 9.48695\r\n< GLY:CtermProteinFull_10 -0.47559 0.18763 0.53189 0.00015 0 0.04661 0.01126 0 0 0 0 0 0 0 0 0 0 0.79816 4.99522 6.09532\r\n---\r\n> pose -13.7853 1.72108 11.176 0.00346 0.00632 -0.64928 0.66488 0 0 -3.22315 0 0 0 1.22079 0.50223 -5.57431 0 10.9648 27.3623 30.3897\r\n> GLY:NtermProteinFull_1 -0.49902 0.07918 0.33957 3e-05 0 -0.09167 0.39145 0 0 0 0 0 0 0.0026 0 0 0 0.79816 0 1.02029\r\n> DALA:C-conjugated_2 -2.22885 0.27006 1.68965 0.00071 0 0.0235 -2.0162 0 0 0 0 0 0 -0.05375 0 0.47261 0 1.32468 0.0283 -0.48931\r\n> GLY_3 -1.93183 0.12106 1.55963 6e-05 0 -0.13591 0.85334 0 0 0 0 0 0 0.00046 0 -1.29516 0 0.79816 1.51054 1.48035\r\n> GLY_4 -0.63547 0.04185 0.77468 0.00012 0 -0.06281 0.67684 0 0 0 0 0 0 0.47011 0 -0.75456 0 0.79816 2.54754 3.85646\r\n> GLY_5 -0.71667 0.05952 0.69114 7e-05 0 -0.10111 0.76558 0 0 0 0 0 0 0.01136 0 -1.07696 0 0.79816 2.03255 2.46365\r\n> GLY_6 -1.94543 0.07666 1.35858 5e-05 0 -0.11411 0.85523 0 0 0 0 0 0 0.56686 0 -1.17753 0 0.79816 3.08993 3.5084\r\n> GLY_7 -1.17713 0.07349 1.33827 0.00012 0 -0.01543 -0.09227 0 0 0 0 0 0 0.09186 0 -1.10199 0 0.79816 3.91236 3.82745\r\n> GLY_8 -1.73311 0.26563 1.23821 6e-05 0 -0.04423 -0.29599 0 0 0 0 0 0 0.22758 0 -1.11429 0 0.79816 3.02016 2.36219\r\n> CYS:SidechainConjugation_9 -2.4369 0.53431 1.64408 0.0021 0.00632 -0.15541 -0.48527 0 0 0 0 0 0 -0.09629 0.50223 0.47357 0 3.25479 6.22569 9.46923\r\n> GLY:CtermProteinFull_10 -0.48094 0.19932 0.54219 0.00014 0 0.04789 0.01216 0 0 0 0 0 0 0 0 0 0 0.79816 4.99522 6.11415\r\n201c201\r\n< TOTAL_SCORE: 30.5016\r\n---\r\n> TOTAL_SCORE: 30.3897\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -14.106 fa_rep: 1.914 fa_sol: 11.370 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.729 fa_elec: 1.080 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -3.255 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.601 fa_dun: 0.560 p_aa_pp: -5.834 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 26.927\r\n< RSD_WTD: 1 fa_atr: -0.533 fa_rep: 0.132 fa_sol: 0.402 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.100 fa_elec: 0.493 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.008 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n< RSD_WTD: 2 fa_atr: -2.288 fa_rep: 0.328 fa_sol: 1.696 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.002 fa_elec: -1.954 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.042 fa_dun: 0.000 p_aa_pp: 0.224 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.136\r\n< RSD_WTD: 3 fa_atr: -2.028 fa_rep: 0.188 fa_sol: 1.643 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.163 fa_elec: 0.936 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: -1.313 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.340\r\n< RSD_WTD: 4 fa_atr: -0.645 fa_rep: 0.040 fa_sol: 0.782 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.066 fa_elec: 0.684 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.533 fa_dun: 0.000 p_aa_pp: -0.767 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.526\r\n< RSD_WTD: 5 fa_atr: -0.719 fa_rep: 0.056 fa_sol: 0.694 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.101 fa_elec: 0.791 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.108 fa_dun: 0.000 p_aa_pp: -1.042 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.019\r\n< RSD_WTD: 6 fa_atr: -1.956 fa_rep: 0.076 fa_sol: 1.359 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.108 fa_elec: 0.850 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.734 fa_dun: 0.000 p_aa_pp: -1.188 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.071\r\n< RSD_WTD: 7 fa_atr: -1.168 fa_rep: 0.071 fa_sol: 1.330 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.027 fa_elec: -0.082 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.211 fa_dun: 0.000 p_aa_pp: -1.102 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.893\r\n< RSD_WTD: 8 fa_atr: -1.772 fa_rep: 0.299 fa_sol: 1.240 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.051 fa_elec: -0.175 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.138 fa_dun: 0.000 p_aa_pp: -1.115 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.006\r\n< RSD_WTD: 9 fa_atr: -2.523 fa_rep: 0.537 fa_sol: 1.692 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.158 fa_elec: -0.476 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.091 fa_dun: 0.560 p_aa_pp: 0.471 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 6.212\r\n< RSD_WTD: 10 fa_atr: -0.476 fa_rep: 0.188 fa_sol: 0.532 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.047 fa_elec: 0.011 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.995\r\n---\r\n> TOTAL_WTD: fa_atr: -13.785 fa_rep: 1.721 fa_sol: 11.176 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.649 fa_elec: 0.665 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -3.223 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.221 fa_dun: 0.502 p_aa_pp: -5.574 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 27.362\r\n> RSD_WTD: 1 fa_atr: -0.499 fa_rep: 0.079 fa_sol: 0.340 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.092 fa_elec: 0.391 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n> RSD_WTD: 2 fa_atr: -2.229 fa_rep: 0.270 fa_sol: 1.690 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.024 fa_elec: -2.016 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.054 fa_dun: 0.000 p_aa_pp: 0.473 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.028\r\n> RSD_WTD: 3 fa_atr: -1.932 fa_rep: 0.121 fa_sol: 1.560 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.136 fa_elec: 0.853 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: -1.295 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.511\r\n> RSD_WTD: 4 fa_atr: -0.635 fa_rep: 0.042 fa_sol: 0.775 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.063 fa_elec: 0.677 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.470 fa_dun: 0.000 p_aa_pp: -0.755 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.548\r\n> RSD_WTD: 5 fa_atr: -0.717 fa_rep: 0.060 fa_sol: 0.691 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.101 fa_elec: 0.766 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.011 fa_dun: 0.000 p_aa_pp: -1.077 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.033\r\n> RSD_WTD: 6 fa_atr: -1.945 fa_rep: 0.077 fa_sol: 1.359 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.114 fa_elec: 0.855 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.567 fa_dun: 0.000 p_aa_pp: -1.178 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.090\r\n> RSD_WTD: 7 fa_atr: -1.177 fa_rep: 0.073 fa_sol: 1.338 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.015 fa_elec: -0.092 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.092 fa_dun: 0.000 p_aa_pp: -1.102 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.912\r\n> RSD_WTD: 8 fa_atr: -1.733 fa_rep: 0.266 fa_sol: 1.238 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.044 fa_elec: -0.296 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.228 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.020\r\n> RSD_WTD: 9 fa_atr: -2.437 fa_rep: 0.534 fa_sol: 1.644 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.155 fa_elec: -0.485 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.096 fa_dun: 0.502 p_aa_pp: 0.474 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 6.226\r\n> RSD_WTD: 10 fa_atr: -0.481 fa_rep: 0.199 fa_sol: 0.542 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.048 fa_elec: 0.012 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.995\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0002.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0002.pdb\r\n11,88c11,88\r\n< ATOM 1 N GLY A 1 13.777 -4.906 1.866 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 12.507 -4.796 2.574 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 12.629 -3.880 3.785 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 13.400 -4.151 4.705 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 13.669 -5.512 1.078 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 14.065 -4.001 1.553 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 14.471 -5.282 2.481 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 11.746 -4.411 1.896 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 12.182 -5.786 2.893 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 11.863 -2.794 3.778 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 11.816 -1.883 4.916 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 10.692 -2.256 5.874 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 10.333 -1.479 6.758 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 13.152 -1.876 5.644 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 11.299 -2.595 2.964 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 11.614 -0.881 4.538 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 13.455 -0.838 5.845 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 13.914 -2.365 5.020 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 10.140 -3.451 5.693 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 9.008 -3.901 6.494 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 9.388 -4.026 7.964 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 10.193 -4.880 8.336 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 10.514 -4.064 4.983 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 8.183 -3.196 6.387 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 8.658 -4.864 6.122 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 8.804 -3.171 8.796 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 9.294 -2.967 10.154 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 8.836 -4.088 11.079 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 8.814 -3.928 12.299 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 7.999 -2.649 8.480 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 10.383 -2.920 10.145 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 8.935 -2.010 10.531 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 8.471 -5.222 10.491 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 8.303 -6.457 11.247 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 9.650 -7.065 11.616 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 9.730 -7.950 12.468 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 8.306 -5.228 9.494 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 7.731 -6.255 12.152 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 7.728 -7.169 10.656 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 10.707 -6.585 10.969 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 12.067 -6.930 11.364 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 12.883 -7.407 10.169 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 12.816 -6.825 9.087 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 10.564 -5.966 10.184 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 12.547 -6.061 11.813 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 12.039 -7.710 12.125 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 13.654 -8.470 10.372 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 14.174 -9.262 9.264 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 15.348 -8.563 8.591 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 16.502 -8.948 8.778 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 13.885 -8.737 11.318 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 14.489 -10.239 9.631 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 13.381 -9.433 8.535 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 15.047 -7.534 7.806 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 16.072 -6.808 7.067 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 16.214 -5.381 7.578 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 17.191 -4.696 7.274 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 14.082 -7.247 7.720 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 17.025 -7.329 7.160 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 15.816 -6.795 6.007 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 15.234 -4.937 8.358 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 15.244 -3.586 8.907 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 14.283 -3.462 10.082 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 13.559 -4.404 10.406 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 14.863 -2.566 7.834 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 13.166 -2.728 7.230 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 14.462 -5.551 8.575 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 16.252 -3.362 9.257 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 14.985 -1.558 8.230 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 15.535 -2.666 6.981 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 14.280 -2.295 10.717 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 13.364 -2.024 11.818 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 14.119 -1.625 13.079 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 15.349 -1.563 13.084 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 13.516 -1.366 14.083 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 14.931 -1.578 10.430 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 12.678 -1.227 11.533 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 12.761 -2.910 12.016 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 2.685 -15.816 0.250 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 3.812 -16.628 -0.194 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 5.085 -16.263 0.559 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 5.283 -16.680 1.700 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 1.865 -16.076 -0.259 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 2.532 -15.965 1.227 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 2.886 -14.850 0.089 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 3.584 -17.682 -0.041 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 3.964 -16.484 -1.264 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 5.945 -15.483 -0.086 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 7.191 -15.043 0.529 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 8.076 -16.229 0.889 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 8.814 -16.189 1.874 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 7.934 -14.092 -0.398 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 5.730 -15.186 -1.028 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 6.946 -14.517 1.452 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 8.928 -13.875 0.019 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 7.365 -13.155 -0.495 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 7.998 -17.285 0.086 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 8.805 -18.478 0.309 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 9.864 -18.638 -0.775 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 10.501 -19.685 -0.884 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 7.364 -17.259 -0.699 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 9.286 -18.416 1.285 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 8.160 -19.356 0.324 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 10.046 -17.593 -1.575 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 10.989 -17.634 -2.686 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 12.415 -17.389 -2.208 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 12.631 -16.842 -1.126 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 9.517 -16.749 -1.410 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 10.929 -18.604 -3.179 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 10.715 -16.881 -3.425 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 13.384 -17.798 -3.019 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 14.791 -17.609 -2.687 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 15.271 -16.220 -3.087 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 14.526 -15.444 -3.686 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 13.140 -18.250 -3.888 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 14.935 -17.753 -1.616 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 15.390 -18.365 -3.195 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 16.519 -15.911 -2.752 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 17.119 -14.636 -3.125 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 16.312 -13.466 -2.576 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 15.838 -13.505 -1.441 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 17.066 -16.577 -2.226 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 18.139 -14.589 -2.746 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 17.177 -14.564 -4.211 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 16.160 -12.426 -3.389 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 15.259 -11.326 -3.065 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 13.899 -11.515 -3.724 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 13.016 -10.666 -3.602 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 16.681 -12.396 -4.253 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 15.137 -11.262 -1.984 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 15.700 -10.385 -3.394 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 13.736 -12.633 -4.424 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 12.793 -12.712 -5.533 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 11.414 -13.144 -5.053 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 10.881 -14.160 -5.499 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 14.280 -13.448 -4.181 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 12.725 -11.741 -6.022 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 13.163 -13.420 -6.274 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 10.840 -12.366 -4.141 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 9.575 -12.728 -3.513 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 9.013 -11.569 -2.699 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 9.750 -10.872 -2.002 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 9.754 -13.943 -2.602 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 8.201 -14.702 -2.070 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 11.291 -11.503 -3.877 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 8.860 -12.982 -4.295 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 10.341 -14.702 -3.120 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 10.310 -13.651 -1.712 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 7.703 -11.368 -2.792 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 7.076 -10.152 -2.286 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 6.357 -10.410 -0.968 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 6.353 -11.532 -0.462 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 5.785 -9.514 -0.411 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 7.126 -12.076 -3.224 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 7.836 -9.383 -2.146 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 6.368 -9.774 -3.023 1.00 0.00 H \r\n183,193c183,193\r\n< pose -14.3357 4.88867 14.157 0.00394 0.03885 -0.73636 -2.52361 0 -4.20097 0 0 0 0 4.77996 0.03739 -4.02279 0 10.9648 21.9815 31.0327\r\n< GLY:NtermProteinFull_1 -1.02503 0.77455 1.00576 3e-05 0 -0.08161 0.10212 0 0 0 0 0 0 0.10039 0 0 0 0.79816 0 1.67438\r\n< DALA:C-conjugated_2 -1.0642 0.82965 0.94145 0.00028 0 -0.14433 -0.80107 0 0 0 0 0 0 0.06037 0 1.95089 0 1.32468 1.4006 4.49833\r\n< GLY_3 -1.9745 0.67124 2.09445 3e-05 0 -0.09567 0.16838 0 0 0 0 0 0 1.17143 0 -0.88112 0 0.79816 2.8569 4.80931\r\n< GLY_4 -1.37887 0.16586 1.12862 7e-05 0 -0.06037 0.40244 0 0 0 0 0 0 1.09018 0 -0.97081 0 0.79816 3.0264 4.20168\r\n< GLY_5 -0.80052 0.52958 0.98229 6e-05 0 -0.00808 -0.12337 0 0 0 0 0 0 0.49014 0 -0.8925 0 0.79816 2.58217 3.55795\r\n< GLY_6 -2.33139 0.51157 2.84223 3e-05 0 -0.02087 -1.36359 0 0 0 0 0 0 1.8347 0 -1.10796 0 0.79816 3.23814 4.40103\r\n< GLY_7 -0.57134 0.03641 0.78197 0.00013 0 -0.05076 0.38981 0 0 0 0 0 0 0.02658 0 -0.60599 0 0.79816 4.24767 5.05266\r\n< GLY_8 -1.05487 0.19899 1.12048 6e-05 0 -0.00766 -1.1016 0 0 0 0 0 0 0.00081 0 -1.11189 0 0.79816 3.34269 2.18517\r\n< CYS:SidechainConjugation_9 -3.46999 1.12681 2.90521 0.00309 0.03885 -0.20837 -0.03278 0 0 0 0 0 0 0.00536 0.03739 -0.40342 0 3.25479 1.304 4.56094\r\n< GLY:CtermProteinFull_10 -0.66496 0.04401 0.35455 0.00014 0 -0.05865 -0.16397 0 0 0 0 0 0 0 0 0 0 0.79816 -0.01709 0.29219\r\n---\r\n> pose -12.7676 1.91125 11.941 0.00317 0.02406 -0.39977 -4.21389 0 -4.20026 0 0 0 0 5.67734 0.36375 -6.7916 0 10.9648 15.6966 18.2088\r\n> GLY:NtermProteinFull_1 -0.66465 0.16456 0.56707 7e-05 0 -0.10428 0.29917 0 0 0 0 0 0 0.00545 0 0 0 0.79816 0 1.06554\r\n> DALA:C-conjugated_2 -1.42636 0.26176 1.10986 0.00022 0 -0.0345 -0.9544 0 -0.65504 0 0 0 0 -0.05979 0 -0.30897 0 1.32468 -0.33676 -1.07929\r\n> GLY_3 -1.15952 0.26233 0.96147 6e-05 0 -0.09819 0.21862 0 0 0 0 0 0 0.03435 0 -1.11435 0 0.79816 0.85537 0.7583\r\n> GLY_4 -1.66712 0.17656 1.40329 9e-05 0 -0.16165 0.03053 0 0 0 0 0 0 0.00285 0 -1.10768 0 0.79816 2.42185 1.89689\r\n> GLY_5 -1.12414 0.04219 1.61146 0.00012 0 -0.00925 -0.8383 0 0 0 0 0 0 0.03795 0 -1.15321 0 0.79816 2.45081 1.8158\r\n> GLY_6 -0.68665 0.10699 0.89473 3e-05 0 -0.15553 0.68117 0 0 0 0 0 0 0.4255 0 -0.962 0 0.79816 2.58023 3.68262\r\n> GLY_7 -0.95644 0.12567 1.19063 5e-05 0 0.1043 -0.38912 0 0 0 0 0 0 3.97416 0 -1.10338 0 0.79816 2.23387 5.9779\r\n> GLY_8 -1.23722 0.14396 1.37865 0.00015 0 -0.04075 -0.85348 0 0 0 0 0 0 0.16621 0 -0.63943 0 0.79816 2.81163 2.52787\r\n> CYS:SidechainConjugation_9 -2.99955 0.55124 1.84064 0.00225 0.02406 -0.00152 -0.54178 0 0 0 0 0 0 1.09067 0.36375 -0.40257 0 3.25479 2.30826 5.49025\r\n> GLY:CtermProteinFull_10 -0.84594 0.07599 0.98318 0.00014 0 0.10159 -1.8663 0 -0.65504 0 0 0 0 0 0 0 0 0.79816 0.37136 -1.03687\r\n201c201\r\n< TOTAL_SCORE: 31.0327\r\n---\r\n> TOTAL_SCORE: 18.2088\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -14.336 fa_rep: 4.889 fa_sol: 14.157 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.039 lk_ball_wtd: -0.736 fa_elec: -2.524 pro_close: 0.000 hbond_sr_bb: -4.201 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 4.780 fa_dun: 0.037 p_aa_pp: -4.023 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 21.981\r\n< RSD_WTD: 1 fa_atr: -1.025 fa_rep: 0.775 fa_sol: 1.006 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.082 fa_elec: 0.102 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.100 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n< RSD_WTD: 2 fa_atr: -1.064 fa_rep: 0.830 fa_sol: 0.941 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.144 fa_elec: -0.801 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.060 fa_dun: 0.000 p_aa_pp: 1.951 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 1.401\r\n< RSD_WTD: 3 fa_atr: -1.974 fa_rep: 0.671 fa_sol: 2.094 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.096 fa_elec: 0.168 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.171 fa_dun: 0.000 p_aa_pp: -0.881 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.857\r\n< RSD_WTD: 4 fa_atr: -1.379 fa_rep: 0.166 fa_sol: 1.129 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.060 fa_elec: 0.402 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.090 fa_dun: 0.000 p_aa_pp: -0.971 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.026\r\n< RSD_WTD: 5 fa_atr: -0.801 fa_rep: 0.530 fa_sol: 0.982 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.008 fa_elec: -0.123 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.490 fa_dun: 0.000 p_aa_pp: -0.892 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.582\r\n< RSD_WTD: 6 fa_atr: -2.331 fa_rep: 0.512 fa_sol: 2.842 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.021 fa_elec: -1.364 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.835 fa_dun: 0.000 p_aa_pp: -1.108 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.238\r\n< RSD_WTD: 7 fa_atr: -0.571 fa_rep: 0.036 fa_sol: 0.782 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.051 fa_elec: 0.390 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.027 fa_dun: 0.000 p_aa_pp: -0.606 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.248\r\n< RSD_WTD: 8 fa_atr: -1.055 fa_rep: 0.199 fa_sol: 1.120 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.008 fa_elec: -1.102 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.001 fa_dun: 0.000 p_aa_pp: -1.112 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.343\r\n< RSD_WTD: 9 fa_atr: -3.470 fa_rep: 1.127 fa_sol: 2.905 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.039 lk_ball_wtd: -0.208 fa_elec: -0.033 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.005 fa_dun: 0.037 p_aa_pp: -0.403 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.304\r\n< RSD_WTD: 10 fa_atr: -0.665 fa_rep: 0.044 fa_sol: 0.355 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.059 fa_elec: -0.164 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.017\r\n---\r\n> TOTAL_WTD: fa_atr: -12.768 fa_rep: 1.911 fa_sol: 11.941 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.024 lk_ball_wtd: -0.400 fa_elec: -4.214 pro_close: 0.000 hbond_sr_bb: -4.200 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 5.677 fa_dun: 0.364 p_aa_pp: -6.792 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 15.697\r\n> RSD_WTD: 1 fa_atr: -0.665 fa_rep: 0.165 fa_sol: 0.567 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.104 fa_elec: 0.299 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.005 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n> RSD_WTD: 2 fa_atr: -1.426 fa_rep: 0.262 fa_sol: 1.110 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.034 fa_elec: -0.954 pro_close: 0.000 hbond_sr_bb: -0.655 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.060 fa_dun: 0.000 p_aa_pp: -0.309 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.337\r\n> RSD_WTD: 3 fa_atr: -1.160 fa_rep: 0.262 fa_sol: 0.961 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.098 fa_elec: 0.219 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.034 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.855\r\n> RSD_WTD: 4 fa_atr: -1.667 fa_rep: 0.177 fa_sol: 1.403 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.162 fa_elec: 0.031 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: -1.108 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.422\r\n> RSD_WTD: 5 fa_atr: -1.124 fa_rep: 0.042 fa_sol: 1.611 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.009 fa_elec: -0.838 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.038 fa_dun: 0.000 p_aa_pp: -1.153 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.451\r\n> RSD_WTD: 6 fa_atr: -0.687 fa_rep: 0.107 fa_sol: 0.895 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.156 fa_elec: 0.681 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.425 fa_dun: 0.000 p_aa_pp: -0.962 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.580\r\n> RSD_WTD: 7 fa_atr: -0.956 fa_rep: 0.126 fa_sol: 1.191 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.104 fa_elec: -0.389 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.974 fa_dun: 0.000 p_aa_pp: -1.103 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.234\r\n> RSD_WTD: 8 fa_atr: -1.237 fa_rep: 0.144 fa_sol: 1.379 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.041 fa_elec: -0.853 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.166 fa_dun: 0.000 p_aa_pp: -0.639 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.812\r\n> RSD_WTD: 9 fa_atr: -3.000 fa_rep: 0.551 fa_sol: 1.841 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.024 lk_ball_wtd: -0.002 fa_elec: -0.542 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.091 fa_dun: 0.364 p_aa_pp: -0.403 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.308\r\n> RSD_WTD: 10 fa_atr: -0.846 fa_rep: 0.076 fa_sol: 0.983 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.102 fa_elec: -1.866 pro_close: 0.000 hbond_sr_bb: -0.655 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.371\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0003.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0003.pdb\r\n11,88c11,88\r\n< ATOM 1 N GLY A 1 5.149 14.104 3.023 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 6.174 13.433 2.232 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 6.601 14.287 1.046 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 7.419 15.196 1.185 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 4.888 13.523 3.793 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 5.508 14.972 3.367 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 4.347 14.279 2.451 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 7.038 13.221 2.862 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 5.791 12.476 1.878 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 6.043 13.989 -0.123 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 6.152 14.878 -1.273 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 7.609 15.118 -1.648 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 7.984 16.222 -2.043 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 5.388 14.306 -2.459 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 5.530 13.124 -0.216 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 5.714 15.839 -1.001 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 4.411 13.933 -2.120 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 5.963 13.479 -2.901 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 8.426 14.079 -1.521 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 9.829 14.156 -1.910 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 10.741 14.132 -0.690 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 11.955 13.966 -0.813 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 8.067 13.213 -1.145 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 10.071 13.320 -2.566 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 10.000 15.070 -2.478 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 10.150 14.298 0.488 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 10.730 13.772 1.718 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 10.111 12.430 2.089 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 10.401 11.874 3.148 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 9.276 14.802 0.533 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 11.807 13.657 1.593 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 10.575 14.484 2.528 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 9.257 11.915 1.211 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 8.514 10.693 1.491 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 7.424 10.460 0.453 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 7.232 11.273 -0.452 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 9.120 12.382 0.326 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 9.198 9.845 1.502 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 8.068 10.758 2.483 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 6.712 9.347 0.588 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 5.688 8.970 -0.378 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 6.301 8.281 -1.590 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 7.449 7.837 -1.550 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 6.885 8.746 1.382 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 4.967 8.305 0.097 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 5.143 9.858 -0.697 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 5.530 8.193 -2.669 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 6.018 7.618 -3.916 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 6.528 8.700 -4.859 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 6.874 8.422 -6.008 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 4.580 8.535 -2.623 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 6.819 6.911 -3.701 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 5.216 7.058 -4.397 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 6.571 9.934 -4.369 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 6.946 11.074 -5.195 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 5.729 11.912 -5.564 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 4.604 11.413 -5.588 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 6.337 10.085 -3.398 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 7.668 11.690 -4.659 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 7.437 10.721 -6.102 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 5.961 13.189 -5.850 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 4.884 14.096 -6.231 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 5.428 15.328 -6.944 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 6.639 15.542 -6.996 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 4.090 14.535 -5.000 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 5.058 15.470 -3.792 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 6.906 13.540 -5.803 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 4.212 13.570 -6.909 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 3.249 15.155 -5.312 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 3.682 13.658 -4.499 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 4.526 16.135 -7.491 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 4.909 17.383 -8.140 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 3.734 17.995 -8.893 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 2.635 17.441 -8.903 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 3.875 19.028 -9.487 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 3.550 15.877 -7.457 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 5.271 18.087 -7.390 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 5.731 17.197 -8.830 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 -0.635 -3.830 -1.562 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 -0.022 -4.429 -0.383 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 1.352 -3.830 -0.112 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 1.493 -2.616 0.035 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 -1.534 -4.240 -1.716 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 -0.739 -2.845 -1.421 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 -0.054 -3.992 -2.360 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 -0.667 -4.273 0.481 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 0.068 -5.505 -0.527 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 2.364 -4.689 -0.047 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 3.730 -4.245 0.201 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 3.842 -3.530 1.542 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 4.613 -2.582 1.688 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 4.688 -5.427 0.151 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 2.182 -5.674 -0.173 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 4.004 -3.536 -0.579 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 5.705 -5.086 0.394 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 4.680 -5.863 -0.859 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 3.068 -3.991 2.519 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 3.107 -3.421 3.860 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 4.043 -4.209 4.767 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 4.041 -4.028 5.985 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 2.437 -4.756 2.327 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 3.435 -2.383 3.805 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 2.102 -3.418 4.283 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 4.843 -5.083 4.166 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 6.026 -5.619 4.828 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 5.669 -6.792 5.732 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 6.020 -7.937 5.448 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 4.625 -5.385 3.227 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 6.748 -5.941 4.078 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 6.502 -4.834 5.416 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 4.968 -6.500 6.822 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 4.659 -7.509 7.828 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 3.391 -8.273 7.470 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 2.962 -8.277 6.317 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 4.640 -5.554 6.958 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 5.494 -8.203 7.915 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 4.537 -7.030 8.799 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 2.795 -8.920 8.466 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 1.415 -9.380 8.364 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 1.326 -10.684 7.582 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 0.327 -11.399 7.659 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 3.311 -9.097 9.317 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 1.004 -9.522 9.363 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 0.812 -8.616 7.874 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 2.377 -10.989 6.828 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 2.319 -12.041 5.821 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 1.599 -11.564 4.566 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 1.201 -12.367 3.723 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 3.239 -10.478 6.957 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 3.330 -12.358 5.567 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 1.804 -12.910 6.232 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 1.435 -10.250 4.448 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 0.658 -9.670 3.360 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 1.434 -9.706 2.049 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 0.882 -10.038 1.000 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 1.859 -9.638 5.130 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 -0.278 -10.218 3.248 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 0.400 -8.640 3.605 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 2.715 -9.363 2.116 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 3.596 -9.460 0.958 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 4.990 -9.921 1.364 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 5.969 -9.656 0.666 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 3.698 -8.112 0.246 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 4.313 -6.769 1.290 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 3.089 -9.027 2.992 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 3.177 -10.189 0.265 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 4.364 -8.203 -0.613 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 2.717 -7.824 -0.131 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 5.074 -10.612 2.495 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 6.356 -11.053 3.031 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 6.249 -12.445 3.642 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 5.178 -13.052 3.642 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 7.215 -12.961 4.131 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 4.227 -10.838 2.997 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 7.101 -11.058 2.236 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 6.697 -10.346 3.787 1.00 0.00 H \r\n183,193c183,193\r\n< pose -13.5947 1.16819 12.121 0.00391 0.04022 -1.21407 -1.94921 0 -2.81193 0 0 0 0 4.8833 0.05344 -7.78388 0 10.9648 13.1197 15.0007\r\n< GLY:NtermProteinFull_1 -2.27198 0.20802 1.71765 8e-05 0 -0.31777 -0.50799 0 0 0 0 0 0 0.85768 0 0 0 0.79816 0 0.48385\r\n< DALA:C-conjugated_2 -1.90419 0.15123 1.62126 0.00023 0 -0.16619 0.0697 0 0 0 0 0 0 -0.04466 0 -0.36714 0 1.32468 -0.26876 0.41616\r\n< GLY_3 -1.57559 0.22186 1.60735 6e-05 0 -0.00062 0.10924 0 0 0 0 0 0 3.69776 0 -1.11404 0 0.79816 0.89487 4.63905\r\n< GLY_4 -1.31532 0.05316 1.21822 5e-05 0 -0.19597 -0.41471 0 0 0 0 0 0 0.14218 0 -1.10676 0 0.79816 2.05905 1.23805\r\n< GLY_5 -2.50215 0.12779 2.7358 0.00014 0 -0.10543 -1.31752 0 0 0 0 0 0 0.0618 0 -1.28046 0 0.79816 2.30012 0.81824\r\n< GLY_6 -0.79689 0.09702 0.84492 0.0001 0 -0.09675 0.25953 0 0 0 0 0 0 0.05345 0 -1.11466 0 0.79816 2.62598 2.67086\r\n< GLY_7 -0.43077 0.05175 0.57518 5e-05 0 -0.0352 0.19404 0 0 0 0 0 0 0.11071 0 -1.1043 0 0.79816 2.12692 2.28656\r\n< GLY_8 -1.19436 0.13494 0.85708 7e-05 0 -0.10466 0.18395 0 0 0 0 0 0 0.00202 0 -1.33064 0 0.79816 2.22318 1.56976\r\n< CYS:SidechainConjugation_9 -1.29874 0.108 0.73364 0.00299 0.04022 -0.15583 -0.30195 0 0 0 0 0 0 0.00235 0.05344 -0.36589 0 3.25479 1.23792 3.31095\r\n< GLY:CtermProteinFull_10 -0.30469 0.01441 0.20995 0.00015 0 -0.03565 -0.22352 0 0 0 0 0 0 0 0 0 0 0.79816 -0.07963 0.37919\r\n---\r\n> pose -13.2481 2.69954 13.1196 0.00566 0.04774 -0.56566 -1.63649 0 -3.13239 0 0 0 0 4.68238 0.29843 -6.06886 0 10.9648 17.3516 24.5182\r\n> GLY:NtermProteinFull_1 -0.70495 0.1479 0.51397 3e-05 0 -0.08401 0.43722 0 0 0 0 0 0 0.00026 0 0 0 0.79816 0 1.10858\r\n> DALA:C-conjugated_2 -1.16412 0.24104 0.87016 0.00022 0 -0.12536 0.67144 0 0 0 0 0 0 -0.06309 0 -0.35159 0 1.32468 -0.30957 1.0938\r\n> GLY_3 -1.38347 0.38785 1.27714 6e-05 0 -0.04909 -0.59111 0 0 0 0 0 0 1.7341 0 -1.10426 0 0.79816 0.74311 1.81249\r\n> GLY_4 -1.49978 0.2328 1.55996 0.00014 0 -0.10954 -0.08071 0 0 0 0 0 0 0.15841 0 -0.59713 0 0.79816 3.06628 3.5286\r\n> GLY_5 -1.46251 0.51969 2.13452 9e-05 0 0.20575 -1.62504 0 0 0 0 0 0 1.57382 0 -1.30787 0 0.79816 3.28776 4.12437\r\n> GLY_6 -0.64787 0.13229 0.72736 7e-05 0 -0.09318 0.47693 0 0 0 0 0 0 0.97299 0 -1.00678 0 0.79816 2.74161 4.10159\r\n> GLY_7 -1.4853 0.44415 1.68161 6e-05 0 -0.01264 0.18733 0 0 0 0 0 0 0.17889 0 -0.93264 0 0.79816 2.40715 3.26677\r\n> GLY_8 -1.32216 0.14465 1.5013 0.00013 0 -0.01989 -0.12111 0 0 0 0 0 0 0.14349 0 -0.62759 0 0.79816 2.14643 2.64341\r\n> CYS:SidechainConjugation_9 -2.44359 0.42113 1.44459 0.00471 0.04774 -0.19844 -0.53754 0 0 0 0 0 0 -0.01651 0.29843 -0.141 0 3.25479 2.2378 4.37212\r\n> GLY:CtermProteinFull_10 -1.13435 0.02806 1.40894 0.00014 0 -0.07927 -0.45391 0 0 0 0 0 0 0 0 0 0 0.79816 1.03108 1.59885\r\n201c201\r\n< TOTAL_SCORE: 15.0007\r\n---\r\n> TOTAL_SCORE: 24.5182\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -13.595 fa_rep: 1.168 fa_sol: 12.121 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.040 lk_ball_wtd: -1.214 fa_elec: -1.949 pro_close: 0.000 hbond_sr_bb: -2.812 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 4.883 fa_dun: 0.053 p_aa_pp: -7.784 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 13.120\r\n< RSD_WTD: 1 fa_atr: -2.272 fa_rep: 0.208 fa_sol: 1.718 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.318 fa_elec: -0.508 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.858 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n< RSD_WTD: 2 fa_atr: -1.904 fa_rep: 0.151 fa_sol: 1.621 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.166 fa_elec: 0.070 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.045 fa_dun: 0.000 p_aa_pp: -0.367 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.269\r\n< RSD_WTD: 3 fa_atr: -1.576 fa_rep: 0.222 fa_sol: 1.607 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.001 fa_elec: 0.109 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.698 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.895\r\n< RSD_WTD: 4 fa_atr: -1.315 fa_rep: 0.053 fa_sol: 1.218 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.196 fa_elec: -0.415 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.142 fa_dun: 0.000 p_aa_pp: -1.107 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.059\r\n< RSD_WTD: 5 fa_atr: -2.502 fa_rep: 0.128 fa_sol: 2.736 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.105 fa_elec: -1.318 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.062 fa_dun: 0.000 p_aa_pp: -1.280 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.300\r\n< RSD_WTD: 6 fa_atr: -0.797 fa_rep: 0.097 fa_sol: 0.845 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.097 fa_elec: 0.260 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.053 fa_dun: 0.000 p_aa_pp: -1.115 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.626\r\n< RSD_WTD: 7 fa_atr: -0.431 fa_rep: 0.052 fa_sol: 0.575 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.035 fa_elec: 0.194 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.111 fa_dun: 0.000 p_aa_pp: -1.104 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.127\r\n< RSD_WTD: 8 fa_atr: -1.194 fa_rep: 0.135 fa_sol: 0.857 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.105 fa_elec: 0.184 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.002 fa_dun: 0.000 p_aa_pp: -1.331 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.223\r\n< RSD_WTD: 9 fa_atr: -1.299 fa_rep: 0.108 fa_sol: 0.734 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.040 lk_ball_wtd: -0.156 fa_elec: -0.302 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.002 fa_dun: 0.053 p_aa_pp: -0.366 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.238\r\n< RSD_WTD: 10 fa_atr: -0.305 fa_rep: 0.014 fa_sol: 0.210 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.036 fa_elec: -0.224 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.080\r\n---\r\n> TOTAL_WTD: fa_atr: -13.248 fa_rep: 2.700 fa_sol: 13.120 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.048 lk_ball_wtd: -0.566 fa_elec: -1.636 pro_close: 0.000 hbond_sr_bb: -3.132 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 4.682 fa_dun: 0.298 p_aa_pp: -6.069 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 17.352\r\n> RSD_WTD: 1 fa_atr: -0.705 fa_rep: 0.148 fa_sol: 0.514 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.084 fa_elec: 0.437 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n> RSD_WTD: 2 fa_atr: -1.164 fa_rep: 0.241 fa_sol: 0.870 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.125 fa_elec: 0.671 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.063 fa_dun: 0.000 p_aa_pp: -0.352 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.310\r\n> RSD_WTD: 3 fa_atr: -1.383 fa_rep: 0.388 fa_sol: 1.277 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.049 fa_elec: -0.591 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.734 fa_dun: 0.000 p_aa_pp: -1.104 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.743\r\n> RSD_WTD: 4 fa_atr: -1.500 fa_rep: 0.233 fa_sol: 1.560 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.110 fa_elec: -0.081 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.158 fa_dun: 0.000 p_aa_pp: -0.597 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.066\r\n> RSD_WTD: 5 fa_atr: -1.463 fa_rep: 0.520 fa_sol: 2.135 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.206 fa_elec: -1.625 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.574 fa_dun: 0.000 p_aa_pp: -1.308 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.288\r\n> RSD_WTD: 6 fa_atr: -0.648 fa_rep: 0.132 fa_sol: 0.727 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.093 fa_elec: 0.477 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.973 fa_dun: 0.000 p_aa_pp: -1.007 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.742\r\n> RSD_WTD: 7 fa_atr: -1.485 fa_rep: 0.444 fa_sol: 1.682 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.013 fa_elec: 0.187 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.179 fa_dun: 0.000 p_aa_pp: -0.933 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.407\r\n> RSD_WTD: 8 fa_atr: -1.322 fa_rep: 0.145 fa_sol: 1.501 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.020 fa_elec: -0.121 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.143 fa_dun: 0.000 p_aa_pp: -0.628 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.146\r\n> RSD_WTD: 9 fa_atr: -2.444 fa_rep: 0.421 fa_sol: 1.445 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.048 lk_ball_wtd: -0.198 fa_elec: -0.538 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.017 fa_dun: 0.298 p_aa_pp: -0.141 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.238\r\n> RSD_WTD: 10 fa_atr: -1.134 fa_rep: 0.028 fa_sol: 1.409 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.079 fa_elec: -0.454 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.031\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0004.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0004.pdb\r\n11,88c11,88\r\n< ATOM 1 N GLY A 1 2.763 4.989 -1.741 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 3.872 4.509 -0.925 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 3.859 5.153 0.455 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 4.152 4.501 1.457 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 2.796 4.552 -2.640 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 1.898 4.766 -1.293 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 2.834 5.981 -1.852 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 3.809 3.426 -0.826 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 4.815 4.731 -1.426 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 3.519 6.437 0.500 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 3.381 7.149 1.765 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 2.242 6.575 2.598 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 2.322 6.525 3.826 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 4.685 7.098 2.547 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 3.352 6.932 -0.364 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 3.142 8.189 1.544 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 4.954 6.050 2.745 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 4.562 7.631 3.501 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 1.182 6.142 1.924 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 0.019 5.582 2.602 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 -0.840 6.679 3.218 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 -1.956 6.934 2.766 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 1.182 6.202 0.916 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 -0.574 5.006 1.891 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 0.347 4.893 3.379 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 -0.313 7.325 4.252 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 -0.994 8.453 4.879 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 -1.041 9.655 3.945 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 -0.005 10.165 3.520 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 0.582 7.028 4.614 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 -2.007 8.159 5.153 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 -0.477 8.723 5.799 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 -2.251 10.104 3.628 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 -2.436 11.266 2.767 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 -2.195 10.912 1.305 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 -3.127 10.882 0.501 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 -3.064 9.628 3.993 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 -3.448 11.652 2.889 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 -1.751 12.057 3.071 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 -0.938 10.645 0.966 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 -0.572 10.294 -0.401 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 0.931 10.422 -0.618 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 1.685 10.669 0.322 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 -0.218 10.686 1.673 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 -0.888 9.273 -0.612 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 -1.100 10.945 -1.098 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 1.360 10.251 -1.864 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 2.769 10.387 -2.215 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 3.468 9.033 -2.219 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 2.922 8.040 -1.739 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 0.693 10.022 -2.587 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 2.856 10.849 -3.198 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 3.258 11.051 -1.503 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 4.679 9.000 -2.765 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 5.490 7.789 -2.757 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 6.561 7.849 -1.676 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 7.049 8.926 -1.332 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 5.047 9.836 -3.196 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 4.849 6.923 -2.592 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 5.959 7.659 -3.732 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 6.923 6.687 -1.143 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 7.889 6.612 -0.054 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 8.853 5.449 -0.252 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 8.621 4.573 -1.084 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 7.175 6.453 1.288 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 6.102 7.843 1.724 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 6.519 5.834 -1.502 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 8.462 7.539 -0.035 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 6.565 5.549 1.271 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 7.913 6.335 2.082 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 9.935 5.447 0.519 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 10.904 4.358 0.475 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 12.103 4.652 1.369 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 12.167 5.699 2.013 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 12.999 3.857 1.451 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 10.091 6.219 1.152 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 10.426 3.432 0.794 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 11.239 4.210 -0.551 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 -1.798 -5.877 -17.051 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 -0.748 -6.075 -16.059 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 -0.838 -5.039 -14.946 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 -1.270 -5.344 -13.835 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 -1.715 -6.569 -17.768 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 -2.692 -5.958 -16.611 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 -1.708 -4.967 -17.455 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 -0.831 -7.077 -15.636 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 0.226 -6.011 -16.543 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 -0.427 -3.813 -15.252 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 -0.446 -2.733 -14.273 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 0.433 -3.061 -13.073 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 1.512 -3.635 -13.221 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 0.001 -1.428 -14.915 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 -0.093 -3.625 -16.186 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 -1.470 -2.617 -13.915 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 -0.868 -0.921 -15.361 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 0.743 -1.640 -15.700 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 -0.034 -2.692 -11.885 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 0.754 -2.853 -10.669 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 0.189 -3.960 -9.789 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 0.467 -4.018 -8.591 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 -0.958 -2.290 -11.823 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 1.786 -3.083 -10.932 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 0.765 -1.914 -10.116 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 -0.607 -4.839 -10.390 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 -0.913 -6.131 -9.789 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 -1.884 -5.981 -8.625 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 -2.320 -6.970 -8.036 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 -1.009 -4.605 -11.287 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 -1.343 -6.790 -10.543 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 0.008 -6.598 -9.442 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 -2.220 -4.738 -8.298 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 -3.040 -4.448 -7.128 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 -2.185 -4.321 -5.874 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 -2.706 -4.261 -4.760 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 -1.898 -3.973 -8.875 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 -3.593 -3.523 -7.291 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 -3.775 -5.242 -6.993 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 -0.871 -4.281 -6.061 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 0.059 -4.149 -4.946 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 0.417 -2.689 -4.697 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 1.243 -2.381 -3.838 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 -0.506 -4.344 -7.001 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 -0.387 -4.576 -4.048 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 0.964 -4.719 -5.157 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 -0.209 -1.795 -5.454 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 0.013 -0.363 -5.290 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 1.022 0.158 -6.304 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 1.981 0.843 -5.945 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 -0.855 -2.114 -6.161 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 -0.932 0.167 -5.406 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 0.371 -0.164 -4.280 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 0.802 -0.170 -7.573 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 1.677 0.287 -8.645 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 0.936 1.206 -9.608 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 0.719 2.382 -9.316 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 0.007 -0.750 -7.800 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 2.531 0.813 -8.219 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 2.068 -0.574 -9.187 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 0.549 0.663 -10.757 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 -0.192 1.426 -11.754 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 -1.428 2.075 -11.145 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 -2.109 1.475 -10.312 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 -0.616 0.525 -12.915 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 0.765 -0.243 -13.796 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 0.775 -0.304 -10.945 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 0.458 2.210 -12.143 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 -1.262 -0.270 -12.542 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 -1.193 1.106 -13.634 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 -1.712 3.303 -11.563 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 -2.881 4.027 -11.077 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 -3.242 5.178 -12.006 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 -2.580 5.401 -13.020 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 -4.182 5.880 -11.755 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 -1.104 3.747 -12.236 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 -3.724 3.342 -10.994 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 -2.680 4.411 -10.077 1.00 0.00 H \r\n183,193c183,193\r\n< pose -14.4237 1.48884 14.8127 0.00422 0.00911 -0.93289 -5.57253 0 -2.02335 -2.8564 0 0 0 0.2864 0.80624 -5.40027 0 10.9648 19.5933 16.7564\r\n< GLY:NtermProteinFull_1 -2.4478 0.24103 2.28281 0.00013 0 -0.10238 -0.30342 0 -0.08139 0 0 0 0 0.09664 0 0 0 0.79816 0 0.48379\r\n< DALA:C-conjugated_2 -2.36444 0.28474 2.35745 0.00127 0 -0.13092 -1.88029 0 -0.08139 0 0 0 0 -0.05983 0 0.33476 0 1.32468 0.18821 -0.02575\r\n< GLY_3 -1.21383 0.10081 1.68879 0.00014 0 -0.21231 0.4251 0 0 0 0 0 0 0.08921 0 -0.54031 0 0.79816 2.17455 3.31032\r\n< GLY_4 -1.22168 0.3106 1.71355 2e-05 0 0.01419 -1.10787 0 0 0 0 0 0 0.01066 0 -0.93643 0 0.79816 3.30041 2.88162\r\n< GLY_5 -0.54187 0.01165 0.6478 0.00014 0 -0.0303 0.11317 0 0 0 0 0 0 4e-05 0 -0.54541 0 0.79816 3.30443 3.7578\r\n< GLY_6 -1.21799 0.16847 1.56322 0.00013 0 -0.08311 -0.37769 0 0 0 0 0 0 0.01987 0 -1.19156 0 0.79816 3.42829 3.10779\r\n< GLY_7 -1.33098 0.0461 1.83815 0.00011 0 0.09441 -2.92071 0 0 0 0 0 0 0.08662 0 -1.26486 0 0.79816 2.67874 0.02574\r\n< GLY_8 -1.50356 0.09364 0.99348 6e-05 0 -0.13202 0.7184 0 0 0 0 0 0 0.05323 0 -1.11574 0 0.79816 2.82294 2.72858\r\n< CYS:SidechainConjugation_9 -2.35237 0.21849 1.49497 0.00207 0.00911 -0.31192 0.09229 0 0 0 0 0 0 -0.01005 0.80624 -0.14073 0 3.25479 1.63894 4.70185\r\n< GLY:CtermProteinFull_10 -0.22917 0.0133 0.23244 0.00015 0 -0.03854 -0.33151 0 0 0 0 0 0 0 0 0 0 0.79816 0.0568 0.50164\r\n---\r\n> pose -12.442 3.61823 12.3817 0.00305 0.01162 -0.64359 1.33255 0 -1.70138 0 0 0 0 1.8579 0.61447 -6.2091 0 10.9648 15.4498 25.238\r\n> GLY:NtermProteinFull_1 -0.62775 0.02295 0.82164 0.00014 0 -0.05429 -0.51807 0 0 0 0 0 0 0.00296 0 0 0 0.79816 0 0.44573\r\n> DALA:C-conjugated_2 -1.17665 0.38045 0.89902 0.00016 0 -0.2364 0.70112 0 0 0 0 0 0 0.02589 0 -0.06274 0 1.32468 -0.42719 1.42835\r\n> GLY_3 -2.80932 1.1505 2.63221 7e-05 0 0.17739 -0.54264 0 0 0 0 0 0 1.66766 0 -1.10994 0 0.79816 0.83998 2.80408\r\n> GLY_4 -1.01881 0.13431 1.21965 5e-05 0 -0.07423 -0.0054 0 0 0 0 0 0 0.18671 0 -0.93479 0 0.79816 2.57908 2.88472\r\n> GLY_5 -1.05732 0.58652 1.23537 6e-05 0 0.00223 0.7575 0 0 0 0 0 0 0.00175 0 -1.05293 0 0.79816 2.12217 3.3935\r\n> GLY_6 -1.10663 0.12721 1.35248 5e-05 0 -0.03781 -0.53488 0 0 0 0 0 0 0.01992 0 -1.09947 0 0.79816 1.69198 1.21101\r\n> GLY_7 -0.79654 0.13294 0.93178 0.00014 0 -0.12663 0.84049 0 0 0 0 0 0 0.00852 0 -1.04999 0 0.79816 2.69887 3.43775\r\n> GLY_8 -1.42059 0.32673 1.30398 6e-05 0 -0.08448 0.71398 0 0 0 0 0 0 0.00841 0 -1.18889 0 0.79816 4.05567 4.51304\r\n> CYS:SidechainConjugation_9 -2.07124 0.75017 1.55804 0.00216 0.01162 -0.22478 0.06782 0 0 0 0 0 0 -0.06393 0.61447 0.28965 0 3.25479 2.06386 6.25264\r\n> GLY:CtermProteinFull_10 -0.35711 0.00644 0.42758 0.00015 0 0.01542 -0.14736 0 0 0 0 0 0 0 0 0 0 0.79816 -0.17467 0.56862\r\n201c201\r\n< TOTAL_SCORE: 16.7564\r\n---\r\n> TOTAL_SCORE: 25.238\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -14.424 fa_rep: 1.489 fa_sol: 14.813 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.009 lk_ball_wtd: -0.933 fa_elec: -5.573 pro_close: 0.000 hbond_sr_bb: -2.023 hbond_lr_bb: -2.856 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.286 fa_dun: 0.806 p_aa_pp: -5.400 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 19.593\r\n< RSD_WTD: 1 fa_atr: -2.448 fa_rep: 0.241 fa_sol: 2.283 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.102 fa_elec: -0.303 pro_close: 0.000 hbond_sr_bb: -0.081 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.097 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n< RSD_WTD: 2 fa_atr: -2.364 fa_rep: 0.285 fa_sol: 2.357 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.131 fa_elec: -1.880 pro_close: 0.000 hbond_sr_bb: -0.081 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.060 fa_dun: 0.000 p_aa_pp: 0.335 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.188\r\n< RSD_WTD: 3 fa_atr: -1.214 fa_rep: 0.101 fa_sol: 1.689 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.212 fa_elec: 0.425 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.089 fa_dun: 0.000 p_aa_pp: -0.540 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.175\r\n< RSD_WTD: 4 fa_atr: -1.222 fa_rep: 0.311 fa_sol: 1.714 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.014 fa_elec: -1.108 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.011 fa_dun: 0.000 p_aa_pp: -0.936 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.300\r\n< RSD_WTD: 5 fa_atr: -0.542 fa_rep: 0.012 fa_sol: 0.648 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.030 fa_elec: 0.113 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: -0.545 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.304\r\n< RSD_WTD: 6 fa_atr: -1.218 fa_rep: 0.168 fa_sol: 1.563 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.083 fa_elec: -0.378 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.020 fa_dun: 0.000 p_aa_pp: -1.192 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.428\r\n< RSD_WTD: 7 fa_atr: -1.331 fa_rep: 0.046 fa_sol: 1.838 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.094 fa_elec: -2.921 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.087 fa_dun: 0.000 p_aa_pp: -1.265 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.679\r\n< RSD_WTD: 8 fa_atr: -1.504 fa_rep: 0.094 fa_sol: 0.993 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.132 fa_elec: 0.718 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.053 fa_dun: 0.000 p_aa_pp: -1.116 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.823\r\n< RSD_WTD: 9 fa_atr: -2.352 fa_rep: 0.218 fa_sol: 1.495 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.009 lk_ball_wtd: -0.312 fa_elec: 0.092 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.010 fa_dun: 0.806 p_aa_pp: -0.141 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.639\r\n< RSD_WTD: 10 fa_atr: -0.229 fa_rep: 0.013 fa_sol: 0.232 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.039 fa_elec: -0.332 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.057\r\n---\r\n> TOTAL_WTD: fa_atr: -12.442 fa_rep: 3.618 fa_sol: 12.382 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.012 lk_ball_wtd: -0.644 fa_elec: 1.333 pro_close: 0.000 hbond_sr_bb: -1.701 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.858 fa_dun: 0.614 p_aa_pp: -6.209 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 15.450\r\n> RSD_WTD: 1 fa_atr: -0.628 fa_rep: 0.023 fa_sol: 0.822 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.054 fa_elec: -0.518 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.003 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n> RSD_WTD: 2 fa_atr: -1.177 fa_rep: 0.380 fa_sol: 0.899 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.236 fa_elec: 0.701 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.026 fa_dun: 0.000 p_aa_pp: -0.063 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.427\r\n> RSD_WTD: 3 fa_atr: -2.809 fa_rep: 1.150 fa_sol: 2.632 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.177 fa_elec: -0.543 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.668 fa_dun: 0.000 p_aa_pp: -1.110 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.840\r\n> RSD_WTD: 4 fa_atr: -1.019 fa_rep: 0.134 fa_sol: 1.220 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.074 fa_elec: -0.005 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.187 fa_dun: 0.000 p_aa_pp: -0.935 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.579\r\n> RSD_WTD: 5 fa_atr: -1.057 fa_rep: 0.587 fa_sol: 1.235 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.002 fa_elec: 0.757 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.002 fa_dun: 0.000 p_aa_pp: -1.053 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.122\r\n> RSD_WTD: 6 fa_atr: -1.107 fa_rep: 0.127 fa_sol: 1.352 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.038 fa_elec: -0.535 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.020 fa_dun: 0.000 p_aa_pp: -1.099 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.692\r\n> RSD_WTD: 7 fa_atr: -0.797 fa_rep: 0.133 fa_sol: 0.932 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.127 fa_elec: 0.840 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.009 fa_dun: 0.000 p_aa_pp: -1.050 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.699\r\n> RSD_WTD: 8 fa_atr: -1.421 fa_rep: 0.327 fa_sol: 1.304 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.084 fa_elec: 0.714 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.008 fa_dun: 0.000 p_aa_pp: -1.189 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.056\r\n> RSD_WTD: 9 fa_atr: -2.071 fa_rep: 0.750 fa_sol: 1.558 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.012 lk_ball_wtd: -0.225 fa_elec: 0.068 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.064 fa_dun: 0.614 p_aa_pp: 0.290 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.064\r\n> RSD_WTD: 10 fa_atr: -0.357 fa_rep: 0.006 fa_sol: 0.428 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.015 fa_elec: -0.147 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.175\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/S_0005.pdb /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/S_0005.pdb\r\n11,88c11,88\r\n< ATOM 1 N GLY A 1 -3.128 2.022 -0.368 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 -1.863 1.299 -0.327 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 -0.694 2.246 -0.085 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 0.465 1.832 -0.096 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 -3.876 1.378 -0.527 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 -3.273 2.491 0.503 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 -3.104 2.694 -1.108 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 -1.898 0.550 0.464 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 -1.717 0.767 -1.267 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 -1.006 3.519 0.132 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 -0.007 4.490 0.562 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 0.545 5.273 -0.622 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 -0.142 6.119 -1.194 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 -0.600 5.439 1.594 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 -1.960 3.822 -0.003 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 0.820 3.946 1.018 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 0.185 6.113 1.966 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 -1.013 4.859 2.432 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 1.790 4.985 -0.985 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 2.386 5.550 -2.190 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 2.413 7.072 -2.130 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 2.846 7.656 -1.138 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 2.338 4.359 -0.412 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 3.401 5.169 -2.307 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 1.819 5.226 -3.063 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 1.946 7.709 -3.199 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 1.890 9.165 -3.259 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 0.459 9.667 -3.114 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 0.153 10.807 -3.465 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 1.621 7.171 -3.990 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 2.510 9.586 -2.468 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 2.304 9.506 -4.208 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 -0.413 8.811 -2.594 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 -1.838 9.115 -2.525 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 -2.677 7.925 -2.970 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 -3.902 7.934 -2.841 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 -0.082 7.926 -2.237 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 -2.102 9.390 -1.504 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 -2.057 9.976 -3.156 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 -2.012 6.901 -3.495 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 -2.702 5.778 -4.117 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 -3.390 4.907 -3.073 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 -2.870 3.863 -2.681 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 -1.003 6.902 -3.462 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 -3.439 6.151 -4.828 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 -1.987 5.179 -4.681 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 -4.563 5.344 -2.627 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 -5.392 4.539 -1.736 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 -6.223 5.420 -0.812 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 -7.000 4.922 0.002 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 -4.890 6.256 -2.912 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 -6.050 3.903 -2.328 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 -4.756 3.881 -1.144 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 -6.054 6.731 -0.943 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 -6.814 7.685 -0.143 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 -5.993 8.194 1.035 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 -6.432 9.074 1.775 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 -5.381 7.076 -1.613 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 -7.117 8.524 -0.769 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 -7.724 7.210 0.221 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 -4.799 7.635 1.203 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 -3.867 8.110 2.218 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 -3.213 9.420 1.796 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 -3.304 9.824 0.637 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 -2.782 7.067 2.483 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 -1.933 6.489 0.993 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 -4.531 6.861 0.613 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 -4.419 8.280 3.143 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 -2.033 7.483 3.157 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 -3.222 6.201 2.977 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 -2.554 10.079 2.743 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 -1.837 11.316 2.458 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 -1.758 12.203 3.694 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 -2.260 11.847 4.759 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 -1.199 13.264 3.635 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 -2.550 9.713 3.684 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 -0.832 11.082 2.108 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 -2.341 11.851 1.653 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 6.658 -1.081 -9.410 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 7.064 0.318 -9.362 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 6.808 0.919 -7.986 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 7.354 0.456 -6.984 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 6.836 -1.450 -10.322 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 7.176 -1.603 -8.733 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 5.681 -1.152 -9.208 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 8.124 0.397 -9.606 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 6.517 0.882 -10.117 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 5.975 1.953 -7.944 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 5.596 2.580 -6.683 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 6.534 3.730 -6.336 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 6.335 4.427 -5.342 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 4.158 3.073 -6.748 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 5.594 2.314 -8.807 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 5.678 1.832 -5.895 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 4.060 3.818 -7.551 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 3.883 3.532 -5.787 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 7.557 3.922 -7.162 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 8.546 4.967 -6.926 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 9.655 4.479 -6.004 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 10.486 5.263 -5.546 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 7.652 3.328 -7.973 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 8.972 5.286 -7.877 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 8.058 5.836 -6.486 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 9.664 3.177 -5.735 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 10.609 2.597 -4.789 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 10.322 1.119 -4.560 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 10.048 0.377 -5.503 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 8.998 2.575 -6.198 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 11.624 2.720 -5.167 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 10.552 3.133 -3.842 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 10.388 0.696 -3.302 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 9.909 -0.625 -2.912 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 8.424 -0.782 -3.209 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 7.663 0.184 -3.151 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 10.779 1.306 -2.598 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 10.474 -1.389 -3.446 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 10.090 -0.777 -1.848 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 8.016 -2.006 -3.527 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 6.807 -2.231 -4.310 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 5.589 -1.618 -3.632 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 4.666 -1.148 -4.298 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 8.557 -2.801 -3.218 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 6.931 -1.800 -5.303 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 6.653 -3.302 -4.443 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 5.591 -1.626 -2.303 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 4.388 -1.334 -1.533 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 4.064 0.154 -1.560 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 3.102 0.601 -0.937 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 6.449 -1.839 -1.814 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 3.550 -1.900 -1.939 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 4.528 -1.661 -0.503 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 4.874 0.918 -2.287 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 4.581 2.324 -2.537 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 3.485 2.480 -3.584 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 3.124 3.596 -3.956 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 5.714 0.513 -2.675 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 4.272 2.802 -1.608 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 5.485 2.830 -2.873 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 2.960 1.355 -4.056 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 1.625 1.319 -4.640 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 1.197 -0.110 -4.949 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 1.032 -0.482 -6.111 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 1.577 2.148 -5.924 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 2.926 1.802 -7.078 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 3.499 0.502 -4.008 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 0.922 1.745 -3.924 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 0.635 1.964 -6.441 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 1.611 3.208 -5.673 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 1.018 -0.909 -3.902 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 0.665 -2.314 -4.062 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 0.201 -2.919 -2.743 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 0.159 -2.239 -1.718 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 -0.129 -4.072 -2.695 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 1.130 -0.532 -2.972 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 -0.124 -2.409 -4.807 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 1.528 -2.866 -4.436 1.00 0.00 H \r\n183,193c183,193\r\n< pose -15.4216 2.33164 16.5763 0.00428 0.03846 -0.6214 -4.94499 0 -3.75491 -1.98374 0 0 0 1.43804 1.51312 -5.3287 0 10.9648 18.9362 19.7475\r\n< GLY:NtermProteinFull_1 -1.20948 0.15669 1.91637 6e-05 0 0.03457 -0.93712 0 0 0 0 0 0 0.4333 0 0 0 0.79816 0 1.19255\r\n< DALA:C-conjugated_2 -2.18218 0.61991 2.61188 0.00053 0 -0.19933 -0.46815 0 0 0 0 0 0 0.01419 0 0.50059 0 1.32468 0.38412 2.60625\r\n< GLY_3 -1.01379 0.08938 1.07217 2e-05 0 -0.11454 0.32246 0 0 0 0 0 0 0.00882 0 -0.93407 0 0.79816 1.71602 1.94462\r\n< GLY_4 -0.7353 0.05345 0.81656 7e-05 0 0.0058 0.37316 0 0 0 0 0 0 0.22185 0 -1.11029 0 0.79816 2.53053 2.95399\r\n< GLY_5 -2.39312 0.2527 2.29285 6e-05 0 -0.03767 -2.52111 0 0 0 0 0 0 0.3606 0 -1.11409 0 0.79816 2.84586 0.48423\r\n< GLY_6 -2.00661 0.03673 2.55623 0.00012 0 -0.05942 -1.22392 0 0 0 0 0 0 0.24455 0 -0.64101 0 0.79816 3.74113 3.44596\r\n< GLY_7 -1.49948 0.33941 1.78527 6e-05 0 0.01554 0.45493 0 0 0 0 0 0 0.0149 0 -1.11678 0 0.79816 4.09733 4.88934\r\n< GLY_8 -1.09833 0.05702 1.28872 5e-05 0 -0.07658 -0.56616 0 0 0 0 0 0 0.16587 0 -1.10941 0 0.79816 2.92349 2.38283\r\n< CYS:SidechainConjugation_9 -2.90136 0.70034 1.91611 0.00318 0.03846 -0.17072 -0.24456 0 0 0 0 0 0 -0.02605 1.51312 0.19637 0 3.25479 0.80887 5.08856\r\n< GLY:CtermProteinFull_10 -0.38195 0.02602 0.32016 0.00015 0 -0.01904 -0.13452 0 0 0 0 0 0 0 0 0 0 0.79816 -0.11119 0.49778\r\n---\r\n> pose -16.0722 3.41958 15.8285 0.00824 0.05808 -1.17561 -3.07912 0 -3.83438 0 0 0 0 8.40499 2.22266 -5.49517 0 10.9648 19.0805 30.3307\r\n> GLY:NtermProteinFull_1 -1.42503 0.11036 1.49655 3e-05 0 -0.41296 0.60572 0 0 0 0 0 0 0.04708 0 0 0 0.79816 0 1.21991\r\n> DALA:C-conjugated_2 -2.16286 0.38587 1.3539 0.0005 0 -0.25214 -0.49876 0 -0.22346 0 0 0 0 -0.02273 0 0.24441 0 1.32468 -0.16067 -0.01126\r\n> GLY_3 -0.68126 0.12542 0.70265 6e-05 0 -0.12396 0.17281 0 0 0 0 0 0 0.1205 0 -1.05302 0 0.79816 0.64865 0.71\r\n> GLY_4 -1.2945 0.09919 1.67696 4e-05 0 -0.26277 0.40765 0 0 0 0 0 0 0.68042 0 -1.17806 0 0.79816 2.82268 3.74979\r\n> GLY_5 -1.2745 0.24697 1.8421 5e-05 0 0.04486 -0.75168 0 0 0 0 0 0 3.1951 0 -1.0158 0 0.79816 3.30744 6.39271\r\n> GLY_6 -1.92699 0.46268 2.29332 0.00011 0 0.01811 -0.13657 0 0 0 0 0 0 0.94249 0 -0.15468 0 0.79816 2.64825 4.94488\r\n> GLY_7 -1.70347 0.53186 1.70874 5e-05 0 -0.06724 0.1437 0 0 0 0 0 0 0.35292 0 -0.93936 0 0.79816 2.627 3.45237\r\n> GLY_8 -2.26816 0.80761 1.76192 5e-05 0 0.08339 -1.58265 0 -0.22346 0 0 0 0 3.09394 0 -0.9652 0 0.79816 2.50511 4.01071\r\n> CYS:SidechainConjugation_9 -2.38548 0.64524 1.89468 0.00719 0.05808 -0.12614 -1.07297 0 0 0 0 0 0 -0.00474 2.22266 -0.43347 0 3.25479 2.95716 7.01699\r\n> GLY:CtermProteinFull_10 -0.94999 0.00438 1.09764 0.00015 0 -0.07676 -0.36636 0 0 0 0 0 0 0 0 0 0 0.79816 1.72488 2.23209\r\n201c201\r\n< TOTAL_SCORE: 19.7475\r\n---\r\n> TOTAL_SCORE: 30.3307\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -15.422 fa_rep: 2.332 fa_sol: 16.576 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.038 lk_ball_wtd: -0.621 fa_elec: -4.945 pro_close: 0.000 hbond_sr_bb: -3.755 hbond_lr_bb: -1.984 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.438 fa_dun: 1.513 p_aa_pp: -5.329 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 18.936\r\n< RSD_WTD: 1 fa_atr: -1.209 fa_rep: 0.157 fa_sol: 1.916 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.035 fa_elec: -0.937 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.433 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n< RSD_WTD: 2 fa_atr: -2.182 fa_rep: 0.620 fa_sol: 2.612 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.199 fa_elec: -0.468 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.014 fa_dun: 0.000 p_aa_pp: 0.501 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.384\r\n< RSD_WTD: 3 fa_atr: -1.014 fa_rep: 0.089 fa_sol: 1.072 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.115 fa_elec: 0.322 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.009 fa_dun: 0.000 p_aa_pp: -0.934 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.716\r\n< RSD_WTD: 4 fa_atr: -0.735 fa_rep: 0.053 fa_sol: 0.817 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.006 fa_elec: 0.373 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.222 fa_dun: 0.000 p_aa_pp: -1.110 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.531\r\n< RSD_WTD: 5 fa_atr: -2.393 fa_rep: 0.253 fa_sol: 2.293 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.038 fa_elec: -2.521 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.361 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.846\r\n< RSD_WTD: 6 fa_atr: -2.007 fa_rep: 0.037 fa_sol: 2.556 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.059 fa_elec: -1.224 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.245 fa_dun: 0.000 p_aa_pp: -0.641 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.741\r\n< RSD_WTD: 7 fa_atr: -1.499 fa_rep: 0.339 fa_sol: 1.785 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.016 fa_elec: 0.455 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.015 fa_dun: 0.000 p_aa_pp: -1.117 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.097\r\n< RSD_WTD: 8 fa_atr: -1.098 fa_rep: 0.057 fa_sol: 1.289 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.077 fa_elec: -0.566 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.166 fa_dun: 0.000 p_aa_pp: -1.109 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.923\r\n< RSD_WTD: 9 fa_atr: -2.901 fa_rep: 0.700 fa_sol: 1.916 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.038 lk_ball_wtd: -0.171 fa_elec: -0.245 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.026 fa_dun: 1.513 p_aa_pp: 0.196 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 0.809\r\n< RSD_WTD: 10 fa_atr: -0.382 fa_rep: 0.026 fa_sol: 0.320 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.019 fa_elec: -0.135 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: -0.111\r\n---\r\n> TOTAL_WTD: fa_atr: -16.072 fa_rep: 3.420 fa_sol: 15.828 fa_intra_rep: 0.008 fa_intra_sol_xover4: 0.058 lk_ball_wtd: -1.176 fa_elec: -3.079 pro_close: 0.000 hbond_sr_bb: -3.834 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 8.405 fa_dun: 2.223 p_aa_pp: -5.495 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 19.080\r\n> RSD_WTD: 1 fa_atr: -1.425 fa_rep: 0.110 fa_sol: 1.497 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.413 fa_elec: 0.606 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.047 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n> RSD_WTD: 2 fa_atr: -2.163 fa_rep: 0.386 fa_sol: 1.354 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.252 fa_elec: -0.499 pro_close: 0.000 hbond_sr_bb: -0.223 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.023 fa_dun: 0.000 p_aa_pp: 0.244 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.161\r\n> RSD_WTD: 3 fa_atr: -0.681 fa_rep: 0.125 fa_sol: 0.703 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.124 fa_elec: 0.173 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.121 fa_dun: 0.000 p_aa_pp: -1.053 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.649\r\n> RSD_WTD: 4 fa_atr: -1.294 fa_rep: 0.099 fa_sol: 1.677 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.263 fa_elec: 0.408 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.680 fa_dun: 0.000 p_aa_pp: -1.178 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.823\r\n> RSD_WTD: 5 fa_atr: -1.274 fa_rep: 0.247 fa_sol: 1.842 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.045 fa_elec: -0.752 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.195 fa_dun: 0.000 p_aa_pp: -1.016 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.307\r\n> RSD_WTD: 6 fa_atr: -1.927 fa_rep: 0.463 fa_sol: 2.293 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.018 fa_elec: -0.137 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.942 fa_dun: 0.000 p_aa_pp: -0.155 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.648\r\n> RSD_WTD: 7 fa_atr: -1.703 fa_rep: 0.532 fa_sol: 1.709 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.067 fa_elec: 0.144 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.353 fa_dun: 0.000 p_aa_pp: -0.939 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.627\r\n> RSD_WTD: 8 fa_atr: -2.268 fa_rep: 0.808 fa_sol: 1.762 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.083 fa_elec: -1.583 pro_close: 0.000 hbond_sr_bb: -0.223 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 3.094 fa_dun: 0.000 p_aa_pp: -0.965 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.505\r\n> RSD_WTD: 9 fa_atr: -2.385 fa_rep: 0.645 fa_sol: 1.895 fa_intra_rep: 0.007 fa_intra_sol_xover4: 0.058 lk_ball_wtd: -0.126 fa_elec: -1.073 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.005 fa_dun: 2.223 p_aa_pp: -0.433 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.957\r\n> RSD_WTD: 10 fa_atr: -0.950 fa_rep: 0.004 fa_sol: 1.098 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.077 fa_elec: -0.366 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.725\r\n", "state": "failed" }, "simple_cycpep_predict_nmethyl": { "log": "", "state": "passed" }, "simple_cycpep_predict_nterm_isopeptide_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_nterm_isopeptide_lariat_tailless": { "log": "", "state": "passed" }, "simple_cycpep_predict_octahedral_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_peptoid": { "log": "", "state": "passed" }, "simple_cycpep_predict_setting": { "log": "", "state": "passed" }, "simple_cycpep_predict_sidechain_isopeptide": { "log": "", "state": "passed" }, "simple_cycpep_predict_sidechain_isopeptide_reverse": { "log": "", "state": "passed" }, "simple_cycpep_predict_square_planar_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_square_pyramidal_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_symm_gly": { "log": "", "state": "passed" }, "simple_cycpep_predict_symmetric_sampling": { "log": "", "state": "passed" }, "simple_cycpep_predict_tbmb": { "log": "", "state": "passed" }, 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