Compiling: find bin -type l ! -name ".*" -exec rm {} \; ; /home/benchmark/prefix/takeshi/linux/python-3.9.gcc/99a1a29fd465f86265a7c5b92d75dbcd/bin/python3.9 ./scons.py bin mode=release_debug_no_symbols cxx=clang extras= -j24
Running: unset __PYVENV_LAUNCHER__ && . /home/benchmark/prefix/takeshi/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/activate && cd /home/benchmark/rosetta/tests/integration && python ./integration.py --mode=release_debug_no_symbols --compiler=clang --extras= --timeout=3600 -j24 --skip-comparison --additional_flags "-in:path:database_cache_dir /home/benchmark/rosetta/.database-binaries/linuxclangrelease_debug_no_symbols"
Running integration script...
Command line: unset __PYVENV_LAUNCHER__ && . /home/benchmark/prefix/takeshi/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/activate && cd /home/benchmark/rosetta/tests/integration && python ./integration.py --mode=release_debug_no_symbols --compiler=clang --extras= --timeout=3600 -j24 --skip-comparison --additional_flags "-in:path:database_cache_dir /home/benchmark/rosetta/.database-binaries/linuxclangrelease_debug_no_symbols"
Using Rosetta source dir at: /home/benchmark/rosetta/source
Using Rosetta database dir at:/home/benchmark/rosetta/database
Current Versions Tested:
MAIN: 6d14130edf0f8767127d6819757186c5de151f8e
TOOLS: b0af2521cbed1f2bde597ef1c5406efa376a6f85
DEMOS: 48c9239db73b9a8c828954d9215c983b9f144c92
Python: `/home/benchmark/prefix/takeshi/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python`
Outdir: new
Running Test voids_penalty_energy_design_symmetry
ulimit -t 3600 && bash /home/benchmark/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 3600 && bash /home/benchmark/rosetta/tests/integration/new/voids_penalty_energy_design/command.sh
Running Test trRosetta_test_predict_ubiquitin_cst_file_write_only
ulimit -t 3600 && bash /home/benchmark/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 3600 && bash /home/benchmark/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 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosetta_test_predict_ubiquitin/command.sh
Running Test trRosettaProtocolMover_rosettascripts_diskwrite_only
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts_diskwrite_only/command.sh
Running Test trRosettaProtocolMover_rosettascripts_diskwrite
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts_diskwrite/command.sh
No correct command.sh file found for trRosettaProtocolMover. Skipping.
Running Test trRosettaProtocolMover_rosettascripts
ulimit -t 3600 && bash /home/benchmark/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 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaConstraintGenerator_rosettascripts/command.sh
Running Test tna_base_pairs
ulimit -t 3600 && bash /home/benchmark/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 3600 && bash /home/benchmark/rosetta/tests/integration/new/thread_local_tracers_check/command.sh
Running Test test_energy_method_options
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_energy_method_options/command.sh
No correct command.sh file found for tensorflow_simple_model_load_and_evaluate. Skipping.
Running Test test_degreaser
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_degreaser/command.sh
No correct command.sh file found for tensorflow_manager. Skipping.
No correct command.sh file found for tensorflow_connection_test. Skipping.
Running Test tcrmodel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/tcrmodel/command.sh
Running Test target_clash
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/target_clash/command.sh
Running Test swm_rna_checkpoint_partition
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_checkpoint_partition/command.sh
Running Test swm_general_polymer_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_general_polymer_sampler/command.sh
Running Test swm_rna_base_pair_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_base_pair_constraints/command.sh
Running Test swm_dna_loop
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_dna_loop/command.sh
Running Test swm_dna_bridge
ulimit -t 3600 && bash /home/benchmark/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 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_add_rosettascripts/command.sh
Running Test small_molecule_lattice_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/small_molecule_lattice_dock/command.sh
Running Test simple_metrics_per_residue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics_per_residue/command.sh
Running Test simple_metrics_in_protocols
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics_in_protocols/command.sh
Finished trRosettaConstraintGenerator_rosettascripts in 0 seconds [~ 36 test (4.483188044831881%) started, 767 in queue, 24 running]
Finished thread_local_tracers_check in 0 seconds [~ 36 test (4.483188044831881%) started, 767 in queue, 23 running]
Finished test_energy_method_options in 0 seconds [~ 36 test (4.483188044831881%) started, 767 in queue, 22 running]
Running Test simple_metrics_b_factor
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics_b_factor/command.sh
Running Test simple_metric_filter
Running Test simple_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_filter/command.sh
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics/command.sh
Finished trRosetta_test_predict_ubiquitin_cst_file_write_only in 10 seconds [~ 39 test (4.85678704856787%) started, 764 in queue, 24 running]
Finished trRosetta_test_predict_ubiquitin_cst_file_write in 10 seconds [~ 39 test (4.85678704856787%) started, 764 in queue, 23 running]
Running Test simple_metric_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_features/command.sh
Finished trRosetta_test_predict_ubiquitin in 10 seconds [~ 41 test (5.1058530510585305%) started, 762 in queue, 24 running]
Running Test simple_metric_cache
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_cache/command.sh
Running Test simple_grafting_movers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_grafting_movers/command.sh
Finished trRosettaProtocolMover_rosettascripts_diskwrite_only in 14 seconds [~ 42 test (5.23038605230386%) started, 761 in queue, 24 running]
Finished trRosettaProtocolMover_rosettascripts_diskwrite in 14 seconds [~ 42 test (5.23038605230386%) started, 761 in queue, 23 running]
Finished trRosettaProtocolMover_rosettascripts in 14 seconds [~ 42 test (5.23038605230386%) started, 761 in queue, 22 running]
Running Test simple_cycpep_predict_trigonal_pyramidal_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_trigonal_pyramidal_metal/command.sh
Running Test simple_glycosylation_alternate_AAs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_glycosylation_alternate_AAs/command.sh
Running Test simple_cycpep_predict_trigonal_planar_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_trigonal_planar_metal/command.sh
Finished tna_base_pairs in 36 seconds [~ 45 test (5.603985056039851%) started, 758 in queue, 24 running]
Running Test simple_cycpep_predict_tma
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_tma/command.sh
Finished target_clash in 37 seconds [~ 46 test (5.72851805728518%) started, 757 in queue, 24 running]
Running Test simple_cycpep_predict_thioether_lariat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_thioether_lariat/command.sh
Finished swm_add_rosettascripts in 42 seconds [~ 47 test (5.853051058530511%) started, 756 in queue, 24 running]
Running Test simple_cycpep_predict_thioether_cis_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_thioether_cis_sampling/command.sh
Finished swm_rna_checkpoint_partition in 76 seconds [~ 48 test (5.9775840597758405%) started, 755 in queue, 24 running]
Running Test simple_cycpep_predict_tetrahedral_metal_asp
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_tetrahedral_metal_asp/command.sh
Finished small_molecule_lattice_dock in 87 seconds [~ 49 test (6.102117061021171%) started, 754 in queue, 24 running]
Running Test simple_cycpep_predict_tetrahedral_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_tetrahedral_metal/command.sh
Finished swm_general_polymer_sampler in 133 seconds [~ 50 test (6.226650062266501%) started, 753 in queue, 24 running]
Running Test simple_cycpep_predict_terminal_disulfide_tails_2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide_tails_2/command.sh
Finished tcrmodel in 172 seconds [~ 51 test (6.35118306351183%) started, 752 in queue, 24 running]
Running Test simple_cycpep_predict_terminal_disulfide_tails
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide_tails/command.sh
Finished simple_metrics_b_factor in 178 seconds [~ 52 test (6.475716064757161%) started, 751 in queue, 24 running]
Running Test simple_cycpep_predict_terminal_disulfide_internal_permutations
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide_internal_permutations/command.sh
Finished simple_grafting_movers in 169 seconds [~ 53 test (6.60024906600249%) started, 750 in queue, 24 running]
Running Test simple_cycpep_predict_terminal_disulfide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide/command.sh
Finished simple_metrics_in_protocols in 191 seconds [~ 54 test (6.724782067247821%) started, 749 in queue, 24 running]
Running Test simple_cycpep_predict_square_pyramidal_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_square_pyramidal_metal/command.sh
Finished simple_cycpep_predict_terminal_disulfide_tails in 26 seconds [~ 55 test (6.8493150684931505%) started, 748 in queue, 24 running]
Running Test simple_cycpep_predict_square_planar_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_square_planar_metal/command.sh
Finished simple_metric_filter in 199 seconds [~ 56 test (6.973848069738481%) started, 747 in queue, 24 running]
Running Test simple_cycpep_predict_sidechain_isopeptide_reverse
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_sidechain_isopeptide_reverse/command.sh
Finished simple_cycpep_predict_terminal_disulfide in 20 seconds [~ 57 test (7.098381070983811%) started, 746 in queue, 24 running]
Running Test simple_cycpep_predict_sidechain_isopeptide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_sidechain_isopeptide/command.sh
Finished simple_metric_cache in 195 seconds [~ 58 test (7.22291407222914%) started, 745 in queue, 24 running]
Running Test simple_cycpep_predict_peptoid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_peptoid/command.sh
Finished simple_glycosylation_alternate_AAs in 195 seconds [~ 59 test (7.347447073474471%) started, 744 in queue, 24 running]
Running Test simple_cycpep_predict_octahedral_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_octahedral_metal/command.sh
/home/benchmark/rosetta/tests/integration/new/simple_metric_features/command.sh: line 12: dump.sql: No such file or directory
Finished simple_metric_features in 202 seconds [~ 60 test (7.4719800747198%) started, 743 in queue, 24 running]
Running Test simple_cycpep_predict_nterm_isopeptide_lariat_tailless
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_nterm_isopeptide_lariat_tailless/command.sh
Finished simple_cycpep_predict_terminal_disulfide_internal_permutations in 42 seconds [~ 61 test (7.596513075965131%) started, 742 in queue, 24 running]
Running Test simple_cycpep_predict_nterm_isopeptide_lariat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_nterm_isopeptide_lariat/command.sh
Finished simple_cycpep_predict_thioether_lariat in 192 seconds [~ 62 test (7.7210460772104605%) started, 741 in queue, 24 running]
Running Test simple_cycpep_predict_lanthionine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_lanthionine/command.sh
Finished simple_cycpep_predict_square_planar_metal in 35 seconds [~ 63 test (7.845579078455791%) started, 740 in queue, 24 running]
Running Test simple_cycpep_predict_cterm_isopeptide_lariat_tailless
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_cterm_isopeptide_lariat_tailless/command.sh
Finished simple_cycpep_predict_sidechain_isopeptide in 38 seconds [~ 64 test (7.970112079701121%) started, 739 in queue, 24 running]
Running Test simple_cycpep_predict_cterm_isopeptide_lariat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_cterm_isopeptide_lariat/command.sh
Finished simple_cycpep_predict_sidechain_isopeptide_reverse in 40 seconds [~ 65 test (8.094645080946451%) started, 738 in queue, 24 running]
Running Test simple_cycpep_predict_bondangle_bondlength
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_bondangle_bondlength/command.sh
Finished simple_cycpep_predict_nterm_isopeptide_lariat_tailless in 35 seconds [~ 66 test (8.219178082191782%) started, 737 in queue, 24 running]
Running Test simple_cycpep_predict_beta_thioether_lariat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_beta_thioether_lariat/command.sh
Finished simple_cycpep_predict_nterm_isopeptide_lariat in 33 seconds [~ 67 test (8.34371108343711%) started, 736 in queue, 24 running]
Running Test simple_cycpep_predict_1_4_bbmb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_1_4_bbmb/command.sh
Finished simple_cycpep_predict_lanthionine in 27 seconds [~ 68 test (8.468244084682441%) started, 735 in queue, 24 running]
Running Test sim_cryo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sim_cryo/command.sh
Finished test_degreaser in 262 seconds [~ 69 test (8.592777085927771%) started, 734 in queue, 24 running]
Running Test selected_residue_count_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/selected_residue_count_metric/command.sh
Finished simple_cycpep_predict_tetrahedral_metal_asp in 193 seconds [~ 70 test (8.7173100871731%) started, 733 in queue, 24 running]
Running Test sasa_metric_options
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sasa_metric_options/command.sh
Finished simple_cycpep_predict_cterm_isopeptide_lariat_tailless in 36 seconds [~ 71 test (8.84184308841843%) started, 732 in queue, 24 running]
Running Test sample_seq_from_probs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sample_seq_from_probs/command.sh
Finished simple_cycpep_predict_cterm_isopeptide_lariat in 32 seconds [~ 72 test (8.966376089663761%) started, 731 in queue, 24 running]
Running Test rosetta_scripts_jd3
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_jd3/command.sh
Finished simple_cycpep_predict_peptoid in 73 seconds [~ 73 test (9.090909090909092%) started, 730 in queue, 24 running]
Running Test rnp_ddg_relax_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_relax_setup/command.sh
PYTHON IS /home/benchmark/prefix/takeshi/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished rnp_ddg_relax_setup in 0 seconds [~ 74 test (9.21544209215442%) started, 729 in queue, 24 running]
Running Test rnp_ddg_relax_finalize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_relax_finalize/command.sh
PYTHON IS /home/benchmark/prefix/takeshi/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished rnp_ddg_relax_finalize in 0 seconds [~ 75 test (9.339975093399751%) started, 728 in queue, 24 running]
Running Test rnp_ddg_relax_command_2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_relax_command_2/command.sh
Finished selected_residue_count_metric in 35 seconds [~ 76 test (9.464508094645081%) started, 727 in queue, 24 running]
Running Test rnp_ddg_relax_command_1
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_relax_command_1/command.sh
Finished simple_cycpep_predict_thioether_cis_sampling in 263 seconds [~ 77 test (9.58904109589041%) started, 726 in queue, 24 running]
Running Test rnp_ddg_finalize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_finalize/command.sh
PYTHON IS /home/benchmark/prefix/takeshi/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished rnp_ddg_finalize in 0 seconds [~ 78 test (9.71357409713574%) started, 725 in queue, 24 running]
Running Test rnp_ddg_calc_wt
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_calc_wt/command.sh
Finished sample_seq_from_probs in 38 seconds [~ 79 test (9.838107098381071%) started, 724 in queue, 24 running]
Running Test rnp_ddg_calc_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_calc_setup/command.sh
PYTHON is /home/benchmark/prefix/takeshi/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished rnp_ddg_calc_setup in 0 seconds [~ 80 test (9.962640099626402%) started, 723 in queue, 24 running]
Running Test rnp_ddg_calc_mut
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_calc_mut/command.sh
Finished sim_cryo in 53 seconds [~ 81 test (10.08717310087173%) started, 722 in queue, 24 running]
Running Test rna_predict_chem_map
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_predict_chem_map/command.sh
Finished simple_cycpep_predict_tma in 280 seconds [~ 82 test (10.211706102117061%) started, 721 in queue, 24 running]
Running Test rna_denovo_symm_hack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_symm_hack/command.sh
Finished sasa_metric_options in 53 seconds [~ 83 test (10.336239103362391%) started, 720 in queue, 24 running]
Running Test rna_denovo_new_libs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_new_libs/command.sh
Finished rna_predict_chem_map in 18 seconds [~ 84 test (10.46077210460772%) started, 719 in queue, 24 running]
Running Test rna_denovo_new_FT_rna_two_chains
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_new_FT_rna_two_chains/command.sh
Finished simple_metrics in 329 seconds [~ 85 test (10.58530510585305%) started, 718 in queue, 24 running]
Running Test rna_denovo_new_FT_RNP_2prot_dens
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_new_FT_RNP_2prot_dens/command.sh
Finished simple_cycpep_predict_bondangle_bondlength in 94 seconds [~ 86 test (10.709838107098381%) started, 717 in queue, 24 running]
Running Test rna_denovo_new_FT_5P_j12_leadzyme
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_new_FT_5P_j12_leadzyme/command.sh
Finished simple_cycpep_predict_1_4_bbmb in 84 seconds [~ 87 test (10.834371108343712%) started, 716 in queue, 24 running]
Running Test rna_denovo_new_FT_2in_dens
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_new_FT_2in_dens/command.sh
Finished rna_denovo_new_FT_rna_two_chains in 13 seconds [~ 88 test (10.95890410958904%) started, 715 in queue, 24 running]
Running Test rna_denovo_lariat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_lariat/command.sh
Finished simple_cycpep_predict_beta_thioether_lariat in 100 seconds [~ 89 test (11.083437110834371%) started, 714 in queue, 24 running]
Running Test rna_denovo_fragment_homology_exclusion
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_fragment_homology_exclusion/command.sh
Finished simple_cycpep_predict_octahedral_metal in 140 seconds [~ 90 test (11.207970112079702%) started, 713 in queue, 24 running]
Running Test rna_denovo_dna_bridge
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_dna_bridge/command.sh
Finished simple_cycpep_predict_terminal_disulfide_tails_2 in 225 seconds [~ 91 test (11.332503113325032%) started, 712 in queue, 24 running]
Running Test restype_converter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/restype_converter/command.sh
Finished swm_dna_loop in 359 seconds [~ 92 test (11.45703611457036%) started, 711 in queue, 24 running]
No correct command.sh file found for replica_docking. Skipping.
Running Test res_lipo_ref2015_memb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/res_lipo_ref2015_memb/command.sh
Finished restype_converter in 9 seconds [~ 94 test (11.706102117061022%) started, 709 in queue, 24 running]
Running Test repeat_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repeat_relax/command.sh
Finished rna_denovo_new_FT_5P_j12_leadzyme in 38 seconds [~ 95 test (11.83063511830635%) started, 708 in queue, 24 running]
Running Test repeat_propagate_v3
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repeat_propagate_v3/command.sh
Finished simple_cycpep_predict_trigonal_planar_metal in 365 seconds [~ 96 test (11.955168119551681%) started, 707 in queue, 24 running]
Running Test repeat_propagate_v2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repeat_propagate_v2/command.sh
Finished rna_denovo_new_FT_RNP_2prot_dens in 62 seconds [~ 97 test (12.079701120797012%) started, 706 in queue, 24 running]
No correct command.sh file found for recon_design_mpi. Skipping.
Running Test repeat_propagate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repeat_propagate/command.sh
Finished res_lipo_ref2015_memb in 36 seconds [~ 99 test (12.32876712328767%) started, 704 in queue, 24 running]
Running Test recon_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/recon_design/command.sh
Finished simple_metrics_per_residue in 399 seconds [~ 100 test (12.453300124533001%) started, 703 in queue, 24 running]
Running Test read_polymeric_components
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/read_polymeric_components/command.sh
Finished voids_penalty_energy_design_symmetry in 401 seconds [~ 101 test (12.577833125778332%) started, 702 in queue, 24 running]
Running Test rdkit_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rdkit_metrics/command.sh
Finished simple_cycpep_predict_tetrahedral_metal in 314 seconds [~ 102 test (12.70236612702366%) started, 701 in queue, 24 running]
Running Test pymol_cif
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pymol_cif/command.sh
Finished read_polymeric_components in 11 seconds [~ 103 test (12.826899128268991%) started, 700 in queue, 24 running]
No correct command.sh file found for proteinMPNN_model_perplexity. Skipping.
Running Test protocol_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/protocol_metric/command.sh
Finished repeat_propagate_v3 in 39 seconds [~ 105 test (13.075965130759652%) started, 698 in queue, 24 running]
Running Test pose_sewing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pose_sewing/command.sh
Finished simple_cycpep_predict_trigonal_pyramidal_metal in 401 seconds [~ 106 test (13.20049813200498%) started, 697 in queue, 24 running]
Running Test polyaramid_test_trivial
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/polyaramid_test_trivial/command.sh
Finished repeat_propagate_v2 in 36 seconds [~ 107 test (13.325031133250311%) started, 696 in queue, 24 running]
Running Test pna_base_pairs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pna_base_pairs/command.sh
Finished pymol_cif in 16 seconds [~ 108 test (13.449564134495642%) started, 695 in queue, 24 running]
Running Test phosphorylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phosphorylation/command.sh
Finished repeat_propagate in 42 seconds [~ 109 test (13.57409713574097%) started, 694 in queue, 24 running]
Running Test perturb_helical_bundle_setting
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle_setting/command.sh
Finished rdkit_metrics in 38 seconds [~ 110 test (13.698630136986301%) started, 693 in queue, 24 running]
Finished phosphorylation in 20 seconds [~ 110 test (13.698630136986301%) started, 693 in queue, 23 running]
Running Test output_schema
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/output_schema/command.sh
Running Test per_residue_solvent_exposure
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/per_residue_solvent_exposure/command.sh
Finished per_residue_solvent_exposure in 0 seconds [~ 112 test (13.947696139476962%) started, 691 in queue, 24 running]
Running Test oligourea_predict
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oligourea_predict/command.sh
Finished recon_design in 49 seconds [~ 113 test (14.07222914072229%) started, 690 in queue, 24 running]
Running Test oligourea_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oligourea_design/command.sh
Finished rna_denovo_symm_hack in 130 seconds [~ 114 test (14.196762141967621%) started, 689 in queue, 24 running]
Running Test netcharge_design_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/netcharge_design_symm/command.sh
Finished protocol_metric in 40 seconds [~ 115 test (14.321295143212952%) started, 688 in queue, 24 running]
Running Test netcharge_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/netcharge_design/command.sh
Finished pna_base_pairs in 38 seconds [~ 116 test (14.44582814445828%) started, 687 in queue, 24 running]
Running Test ncbb_packer_palette
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ncbb_packer_palette/command.sh
Finished output_schema in 19 seconds [~ 117 test (14.570361145703611%) started, 686 in queue, 24 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 3600 && bash /home/benchmark/rosetta/tests/integration/new/mutate/command.sh
Finished rnp_ddg_relax_command_1 in 167 seconds [~ 123 test (15.317559153175592%) started, 680 in queue, 24 running]
Running Test multistage_rosetta_scripts_clustering
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/multistage_rosetta_scripts_clustering/command.sh
Finished mutate in 15 seconds [~ 124 test (15.442092154420921%) started, 679 in queue, 24 running]
Running Test multistage_rosetta_scripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/multistage_rosetta_scripts/command.sh
Finished rna_denovo_new_FT_2in_dens in 134 seconds [~ 125 test (15.566625155666252%) started, 678 in queue, 24 running]
Running Test mpil_load_implicit_lipids
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mpil_load_implicit_lipids/command.sh
Finished pose_sewing in 63 seconds [~ 126 test (15.691158156911582%) started, 677 in queue, 24 running]
Running Test mpil_find_pore_bbarrel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mpil_find_pore_bbarrel/command.sh
Finished mpil_load_implicit_lipids in 6 seconds [~ 127 test (15.81569115815691%) started, 676 in queue, 24 running]
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 3600 && bash /home/benchmark/rosetta/tests/integration/new/mpil_find_pore_ahelical/command.sh
Finished perturb_helical_bundle_setting in 48 seconds [~ 131 test (16.31382316313823%) started, 672 in queue, 24 running]
Running Test mp_span_ang_ref2015_memb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_span_ang_ref2015_memb/command.sh
Finished rna_denovo_fragment_homology_exclusion in 135 seconds [~ 132 test (16.438356164383563%) started, 671 in queue, 24 running]
Running Test mp_quick_relax_ref2015_memb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_quick_relax_ref2015_memb/command.sh
Finished mpil_find_pore_bbarrel in 9 seconds [~ 133 test (16.562889165628892%) started, 670 in queue, 24 running]
Running Test mp_ligand_interface
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_ligand_interface/command.sh
Finished mpil_find_pore_ahelical in 6 seconds [~ 134 test (16.68742216687422%) started, 669 in queue, 24 running]
Running Test mp_domain_assembly_FtsQ
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_domain_assembly_FtsQ/command.sh
Finished oligourea_predict in 49 seconds [~ 135 test (16.811955168119553%) started, 668 in queue, 24 running]
Running Test mp_domain_assembly
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_domain_assembly/command.sh
Finished oligourea_design in 47 seconds [~ 136 test (16.936488169364882%) started, 667 in queue, 24 running]
Running Test mp_dock_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock_ensemble/command.sh
Finished rosetta_scripts_jd3 in 223 seconds [~ 137 test (17.06102117061021%) started, 666 in queue, 24 running]
Running Test molfile_to_params_polymer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/molfile_to_params_polymer/command.sh
Finished swm_rna_base_pair_constraints in 503 seconds [~ 138 test (17.185554171855543%) started, 665 in queue, 24 running]
Running Test mmtfIO_score_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mmtfIO_score_test/command.sh
Finished multistage_rosetta_scripts_clustering in 46 seconds [~ 139 test (17.31008717310087%) started, 664 in queue, 24 running]
Running Test mixed_monte_carlo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mixed_monte_carlo/command.sh
Finished repeat_relax in 149 seconds [~ 140 test (17.4346201743462%) started, 663 in queue, 24 running]
Running Test mhc_epitope_nmer_preload
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mhc_epitope_nmer_preload/command.sh
Finished mp_quick_relax_ref2015_memb in 36 seconds [~ 141 test (17.559153175591533%) started, 662 in queue, 24 running]
Running Test mhc_epitope
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mhc_epitope/command.sh
Finished mp_span_ang_ref2015_memb in 37 seconds [~ 142 test (17.68368617683686%) started, 661 in queue, 24 running]
Running Test make_mainchain_potential_symm_preproline
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_mainchain_potential_symm_preproline/command.sh
Finished ncbb_packer_palette in 68 seconds [~ 143 test (17.80821917808219%) started, 660 in queue, 24 running]
Running Test make_mainchain_potential_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_mainchain_potential_symm/command.sh
Finished mp_ligand_interface in 45 seconds [~ 144 test (17.932752179327522%) started, 659 in queue, 24 running]
Running Test make_mainchain_potential
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_mainchain_potential/command.sh
Finished make_mainchain_potential_symm_preproline in 11 seconds [~ 145 test (18.05728518057285%) started, 658 in queue, 24 running]
Running Test loop_grower_N_term_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_grower_N_term_symm/command.sh
Finished mmtfIO_score_test in 31 seconds [~ 146 test (18.181818181818183%) started, 657 in queue, 24 running]
Running Test ligand_motif_identification
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_motif_identification/command.sh
Finished make_mainchain_potential_symm in 11 seconds [~ 147 test (18.306351183063512%) started, 656 in queue, 24 running]
Running Test ligand_motif_discovery
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_motif_discovery/command.sh
Finished multistage_rosetta_scripts in 62 seconds [~ 148 test (18.43088418430884%) started, 655 in queue, 24 running]
Running Test ligand_dock_cholesterol
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_cholesterol/command.sh
Finished netcharge_design_symm in 97 seconds [~ 149 test (18.555417185554173%) started, 654 in queue, 24 running]
Running Test job_definition_script_vars
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/job_definition_script_vars/command.sh
Finished swm_dna_bridge in 552 seconds [~ 150 test (18.679950186799502%) started, 653 in queue, 24 running]
Running Test iphold
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/iphold/command.sh
Finished ligand_motif_identification in 18 seconds [~ 151 test (18.80448318804483%) started, 652 in queue, 24 running]
Running Test interface_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/interface_energy/command.sh
Finished voids_penalty_energy_design in 554 seconds [~ 152 test (18.929016189290163%) started, 651 in queue, 24 running]
Running Test interaction_graph_summary_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/interaction_graph_summary_metric/command.sh
Finished ligand_motif_discovery in 26 seconds [~ 153 test (19.05354919053549%) started, 650 in queue, 24 running]
Running Test hydrate_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hydrate_relax/command.sh
Finished interface_energy in 16 seconds [~ 154 test (19.17808219178082%) started, 649 in queue, 24 running]
Running Test hydrate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hydrate/command.sh
Finished mhc_epitope_nmer_preload in 55 seconds [~ 155 test (19.302615193026153%) started, 648 in queue, 24 running]
Running Test homodimer_fnd_ref2015_memb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/homodimer_fnd_ref2015_memb/command.sh
Finished rna_denovo_new_libs in 261 seconds [~ 156 test (19.42714819427148%) started, 647 in queue, 24 running]
Running Test helical_bundle_predict_skipping_residues
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict_skipping_residues/command.sh
Finished loop_grower_N_term_symm in 55 seconds [~ 157 test (19.551681195516814%) started, 646 in queue, 24 running]
Running Test helical_bundle_predict_sequence
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict_sequence/command.sh
Finished mp_dock_ensemble in 95 seconds [~ 158 test (19.676214196762142%) started, 645 in queue, 24 running]
Running Test helical_bundle_predict_psipred_with_helix_globals
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict_psipred_with_helix_globals/command.sh
Finished mhc_epitope in 77 seconds [~ 159 test (19.80074719800747%) started, 644 in queue, 24 running]
Running Test helical_bundle_predict_psipred
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict_psipred/command.sh
Finished ligand_dock_cholesterol in 73 seconds [~ 160 test (19.925280199252803%) started, 643 in queue, 24 running]
Running Test helical_bundle_predict
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict/command.sh
Finished molfile_to_params_polymer in 115 seconds [~ 161 test (20.049813200498132%) started, 642 in queue, 24 running]
Running Test hbnet_energy_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_energy_symm/command.sh
Finished make_mainchain_potential in 82 seconds [~ 162 test (20.17434620174346%) started, 641 in queue, 24 running]
Running Test hbnet_energy_rosettascripts_linear
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_energy_rosettascripts_linear/command.sh
Finished mp_domain_assembly in 130 seconds [~ 163 test (20.298879202988793%) started, 640 in queue, 24 running]
Running Test hbnet_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_energy/command.sh
Finished interaction_graph_summary_metric in 67 seconds [~ 164 test (20.423412204234122%) started, 639 in queue, 24 running]
Running Test glycopeptidedocking_diglyco_long
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycopeptidedocking_diglyco_long/command.sh
Finished mixed_monte_carlo in 112 seconds [~ 165 test (20.54794520547945%) started, 638 in queue, 24 running]
Running Test glycopeptidedocking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycopeptidedocking/command.sh
Finished iphold in 98 seconds [~ 166 test (20.672478206724783%) started, 637 in queue, 24 running]
Running Test glycomutagenesis
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycomutagenesis/command.sh
Finished hydrate in 82 seconds [~ 167 test (20.79701120797011%) started, 636 in queue, 24 running]
Running Test glycan_sequon_scanner
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_sequon_scanner/command.sh
Finished netcharge_design in 202 seconds [~ 168 test (20.92154420921544%) started, 635 in queue, 24 running]
Running Test glycan_refinment
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_refinment/command.sh
Finished homodimer_fnd_ref2015_memb in 90 seconds [~ 169 test (21.046077210460773%) started, 634 in queue, 24 running]
Running Test glycan_anomers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_anomers/command.sh
Finished polyaramid_test_trivial in 254 seconds [~ 170 test (21.1706102117061%) started, 633 in queue, 24 running]
Running Test genkic_sugars
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_sugars/command.sh
Finished glycan_sequon_scanner in 41 seconds [~ 171 test (21.295143212951434%) started, 632 in queue, 24 running]
Running Test ga_ligand_dock_macrocycle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ga_ligand_dock_macrocycle/command.sh
Finished glycan_refinment in 44 seconds [~ 172 test (21.419676214196762%) started, 631 in queue, 24 running]
Running Test ga_ligand_dock_amino_acid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ga_ligand_dock_amino_acid/command.sh
Finished mp_domain_assembly_FtsQ in 222 seconds [~ 173 test (21.54420921544209%) started, 630 in queue, 24 running]
Running Test ga_ligand_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ga_ligand_dock/command.sh
Finished glycan_anomers in 54 seconds [~ 174 test (21.668742216687424%) started, 629 in queue, 24 running]
No correct command.sh file found for features_pdb_mpi. Skipping.
Running Test fold_from_loops
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fold_from_loops/command.sh
Finished hbnet_energy_symm in 117 seconds [~ 176 test (21.91780821917808%) started, 627 in queue, 24 running]
Running Test favor_coupling_tensor
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/favor_coupling_tensor/command.sh
Finished rna_denovo_dna_bridge in 385 seconds [~ 177 test (22.042341220423413%) started, 626 in queue, 24 running]
Running Test fast_relax_scripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fast_relax_scripts/command.sh
Finished rnp_ddg_calc_wt in 453 seconds [~ 178 test (22.166874221668742%) started, 625 in queue, 24 running]
Running Test farnesyl
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/farnesyl/command.sh
Finished rna_denovo_lariat in 432 seconds [~ 179 test (22.29140722291407%) started, 624 in queue, 24 running]
Running Test farfar_mrna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/farfar_mrna/command.sh
Finished job_definition_script_vars in 241 seconds [~ 180 test (22.415940224159403%) started, 623 in queue, 24 running]
Running Test explicit_membrane
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/explicit_membrane/command.sh
Finished hydrate_relax in 233 seconds [~ 181 test (22.54047322540473%) started, 622 in queue, 24 running]
Running Test exclusively_shared_jumps
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/exclusively_shared_jumps/command.sh
Finished fold_from_loops in 89 seconds [~ 182 test (22.665006226650064%) started, 621 in queue, 24 running]
No correct command.sh file found for esm_model_perplexity. Skipping.
Running Test evolution
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/evolution/command.sh
Finished favor_coupling_tensor in 80 seconds [~ 184 test (22.91407222914072%) started, 619 in queue, 24 running]
Running Test enzscore_filter_metal_sym
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_metal_sym/command.sh
Finished genkic_sugars in 143 seconds [~ 185 test (23.038605230386054%) started, 618 in queue, 24 running]
Running Test enzscore_filter_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_metal/command.sh
Finished ga_ligand_dock_amino_acid in 125 seconds [~ 186 test (23.163138231631383%) started, 617 in queue, 24 running]
Running Test enzscore_filter_ligand
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_ligand/command.sh
Finished exclusively_shared_jumps in 40 seconds [~ 187 test (23.28767123287671%) started, 616 in queue, 24 running]
Running Test enzscore_filter_dimetal_sym
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_dimetal_sym/command.sh
Finished helical_bundle_predict_sequence in 261 seconds [~ 188 test (23.412204234122044%) started, 615 in queue, 24 running]
Running Test enzscore_filter_dimetal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_dimetal/command.sh
Finished enzscore_filter_metal_sym in 45 seconds [~ 189 test (23.536737235367372%) started, 614 in queue, 24 running]
Running Test enumerative_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enumerative_sampling/command.sh
Finished enzscore_filter_metal in 46 seconds [~ 190 test (23.6612702366127%) started, 613 in queue, 24 running]
Running Test energy_based_clustering_alpha_aa_scorefile
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/energy_based_clustering_alpha_aa_scorefile/command.sh
Finished enzscore_filter_ligand in 36 seconds [~ 191 test (23.785803237858033%) started, 612 in queue, 24 running]
Running Test energy_based_clustering_alpha_aa_dihedral
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/energy_based_clustering_alpha_aa_dihedral/command.sh
Finished helical_bundle_predict in 252 seconds [~ 192 test (23.910336239103362%) started, 611 in queue, 24 running]
Running Test energy_based_clustering_alpha_aa_bin_analysis
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/energy_based_clustering_alpha_aa_bin_analysis/command.sh
Finished farfar_mrna in 89 seconds [~ 193 test (24.03486924034869%) started, 610 in queue, 24 running]
Running Test energy_based_clustering_alpha_aa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/energy_based_clustering_alpha_aa/command.sh
Finished helical_bundle_predict_skipping_residues in 289 seconds [~ 194 test (24.159402241594023%) started, 609 in queue, 24 running]
Running Test duplicate_header_guards
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/duplicate_header_guards/command.sh
Finished duplicate_header_guards in 1 seconds [~ 195 test (24.283935242839352%) started, 608 in queue, 24 running]
Running Test drrafter_setup_simple
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_simple/command.sh
Finished helical_bundle_predict_psipred_with_helix_globals in 286 seconds [~ 196 test (24.408468244084684%) started, 607 in queue, 24 running]
Running Test drrafter_setup_ribosome_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_ribosome_test/command.sh
Finished drrafter_setup_simple in 0 seconds [~ 197 test (24.533001245330013%) started, 606 in queue, 24 running]
Running Test drrafter_setup_real_test_H_no_init
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_real_test_H_no_init/command.sh
Finished energy_based_clustering_alpha_aa_dihedral in 17 seconds [~ 198 test (24.65753424657534%) started, 605 in queue, 24 running]
Running Test drrafter_setup_real_test_H
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_real_test_H/command.sh
Finished energy_based_clustering_alpha_aa_bin_analysis in 17 seconds [~ 199 test (24.782067247820674%) started, 604 in queue, 24 running]
Running Test drrafter_setup_protein_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_protein_dock/command.sh
Finished drrafter_setup_protein_dock in 1 seconds [~ 200 test (24.906600249066003%) started, 603 in queue, 24 running]
Running Test drrafter_setup_build_missing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_build_missing/command.sh
Finished drrafter_setup_build_missing in 1 seconds [~ 201 test (25.03113325031133%) started, 602 in queue, 24 running]
Running Test drrafter_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup/command.sh
Finished energy_based_clustering_alpha_aa in 16 seconds [~ 202 test (25.155666251556664%) started, 601 in queue, 24 running]
Finished drrafter_setup in 0 seconds [~ 202 test (25.155666251556664%) started, 601 in queue, 23 running]
Running Test drrafter_error_estimation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_error_estimation/command.sh
Running Test drrafter_run
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_run/command.sh
Finished drrafter_setup_real_test_H_no_init in 7 seconds [~ 204 test (25.40473225404732%) started, 599 in queue, 24 running]
Running Test dihedral_constraint_generator
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dihedral_constraint_generator/command.sh
Finished drrafter_setup_ribosome_test in 8 seconds [~ 205 test (25.529265255292653%) started, 598 in queue, 24 running]
Running Test dgdp_script
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dgdp_script/command.sh
Finished enzscore_filter_dimetal_sym in 48 seconds [~ 206 test (25.653798256537982%) started, 597 in queue, 24 running]
Running Test dgdp_aio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dgdp_aio/command.sh
Finished energy_based_clustering_alpha_aa_scorefile in 24 seconds [~ 207 test (25.77833125778331%) started, 596 in queue, 24 running]
Running Test design_w_custom_palette-RNA
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/design_w_custom_palette-RNA/command.sh
Finished drrafter_setup_real_test_H in 7 seconds [~ 208 test (25.902864259028643%) started, 595 in queue, 24 running]
Running Test design_w_custom_palette-NCAAs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/design_w_custom_palette-NCAAs/command.sh
Finished drrafter_error_estimation in 6 seconds [~ 209 test (26.027397260273972%) started, 594 in queue, 24 running]
Running Test design_w_custom_palette-CAAs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/design_w_custom_palette-CAAs/command.sh
Finished glycomutagenesis in 240 seconds [~ 210 test (26.151930261519304%) started, 593 in queue, 24 running]
Running Test design_glycans
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/design_glycans/command.sh
Finished hbnet_energy_rosettascripts_linear in 281 seconds [~ 211 test (26.276463262764633%) started, 592 in queue, 24 running]
Running Test dehydro_aa_patch
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dehydro_aa_patch/command.sh
Finished enzscore_filter_dimetal in 46 seconds [~ 212 test (26.40099626400996%) started, 591 in queue, 24 running]
Running Test ddG_sym
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_sym/command.sh
Finished helical_bundle_predict_psipred in 315 seconds [~ 213 test (26.525529265255294%) started, 590 in queue, 24 running]
Running Test database_md5
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_md5/command.sh
Finished enumerative_sampling in 58 seconds [~ 214 test (26.650062266500623%) started, 589 in queue, 24 running]
Running Test cycpep_rigid_body_permutation_mover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cycpep_rigid_body_permutation_mover/command.sh
Finished dihedral_constraint_generator in 37 seconds [~ 215 test (26.77459526774595%) started, 588 in queue, 24 running]
Running Test cycpep_rdkit_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cycpep_rdkit_metric/command.sh
Finished design_w_custom_palette-RNA in 37 seconds [~ 216 test (26.899128268991284%) started, 587 in queue, 24 running]
Running Test cycpep_design_pipeline
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cycpep_design_pipeline/command.sh
Finished dehydro_aa_patch in 36 seconds [~ 217 test (27.023661270236612%) started, 586 in queue, 24 running]
Running Test custom_basetype_packer_palette
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/custom_basetype_packer_palette/command.sh
Finished hbnet_energy in 320 seconds [~ 218 test (27.14819427148194%) started, 585 in queue, 24 running]
Running Test crosslinkermover_trigonal_pyramidal_c3_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_trigonal_pyramidal_c3_symm/command.sh
Finished design_w_custom_palette-CAAs in 63 seconds [~ 219 test (27.272727272727273%) started, 584 in queue, 24 running]
Running Test crosslinkermover_trigonal_pyramidal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_trigonal_pyramidal/command.sh
Finished design_w_custom_palette-NCAAs in 69 seconds [~ 220 test (27.397260273972602%) started, 583 in queue, 24 running]
Running Test crosslinkermover_trigonal_planar_c3_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_trigonal_planar_c3_symm/command.sh
Finished rnp_ddg_calc_mut in 645 seconds [~ 221 test (27.521793275217934%) started, 582 in queue, 24 running]
Running Test crosslinkermover_trigonal_planar
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_trigonal_planar/command.sh
Finished evolution in 151 seconds [~ 222 test (27.646326276463263%) started, 581 in queue, 24 running]
Running Test crosslinkermover_tma_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tma_symm/command.sh
Finished explicit_membrane in 175 seconds [~ 223 test (27.770859277708592%) started, 580 in queue, 24 running]
Running Test crosslinkermover_tma
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tma/command.sh
Finished farnesyl in 210 seconds [~ 224 test (27.895392278953924%) started, 579 in queue, 24 running]
Running Test crosslinkermover_thioether
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_thioether/command.sh
Finished custom_basetype_packer_palette in 41 seconds [~ 225 test (28.019925280199253%) started, 578 in queue, 24 running]
Running Test crosslinkermover_tetrahedral_metal_d2_symmetry
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal_d2_symmetry/command.sh
Finished rnp_ddg_relax_command_2 in 699 seconds [~ 226 test (28.14445828144458%) started, 577 in queue, 24 running]
Running Test crosslinkermover_tetrahedral_metal_c2_symmetry
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal_c2_symmetry/command.sh
Finished database_md5 in 79 seconds [~ 227 test (28.268991282689914%) started, 576 in queue, 24 running]
Running Test crosslinkermover_tetrahedral_metal_asp
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal_asp/command.sh
Finished crosslinkermover_trigonal_pyramidal_c3_symm in 58 seconds [~ 228 test (28.393524283935243%) started, 575 in queue, 24 running]
Running Test crosslinkermover_tetrahedral_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal/command.sh
Finished glycopeptidedocking in 376 seconds [~ 229 test (28.51805728518057%) started, 574 in queue, 24 running]
Running Test crosslinkermover_square_pyramidal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_square_pyramidal/command.sh
Finished crosslinkermover_trigonal_planar_c3_symm in 58 seconds [~ 230 test (28.642590286425904%) started, 573 in queue, 24 running]
Running Test crosslinkermover_square_planar_d2_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_square_planar_d2_symm/command.sh
Finished crosslinkermover_thioether in 45 seconds [~ 231 test (28.767123287671232%) started, 572 in queue, 24 running]
Running Test crosslinkermover_square_planar
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_square_planar/command.sh
Finished crosslinkermover_trigonal_pyramidal in 73 seconds [~ 232 test (28.89165628891656%) started, 571 in queue, 24 running]
Running Test crosslinkermover_octahedral_s2_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_octahedral_s2_symm/command.sh
Finished crosslinkermover_trigonal_planar in 69 seconds [~ 233 test (29.016189290161893%) started, 570 in queue, 24 running]
Running Test crosslinkermover_octahedral
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_octahedral/command.sh
Finished cycpep_rdkit_metric in 112 seconds [~ 234 test (29.140722291407222%) started, 569 in queue, 24 running]
Running Test crosslinkermover_methyllanthionine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_methyllanthionine/command.sh
Finished cycpep_design_pipeline in 112 seconds [~ 235 test (29.265255292652554%) started, 568 in queue, 24 running]
Running Test crosslinkermover_lanthionine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_lanthionine/command.sh
Finished ga_ligand_dock_macrocycle in 342 seconds [~ 236 test (29.389788293897883%) started, 567 in queue, 24 running]
Running Test crosslinkermover_1_4_bbmb_s2_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_1_4_bbmb_s2_symm/command.sh
Finished crosslinkermover_tetrahedral_metal_asp in 45 seconds [~ 237 test (29.514321295143212%) started, 566 in queue, 24 running]
Running Test crosslinkermover_1_4_bbmb_c2_symmetry
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_1_4_bbmb_c2_symmetry/command.sh
Finished crosslinkermover_tetrahedral_metal in 40 seconds [~ 238 test (29.638854296388544%) started, 565 in queue, 24 running]
Running Test crosslinkermover_1_4_bbmb_asymm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_1_4_bbmb_asymm/command.sh
Finished cycpep_rigid_body_permutation_mover in 144 seconds [~ 239 test (29.763387297633873%) started, 564 in queue, 24 running]
Running Test create_sequence_motif
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/create_sequence_motif/command.sh
Finished crosslinkermover_lanthionine in 43 seconds [~ 240 test (29.8879202988792%) started, 563 in queue, 24 running]
Running Test create_clash-based_repack_shell
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/create_clash-based_repack_shell/command.sh
Finished crosslinkermover_methyllanthionine in 51 seconds [~ 241 test (30.012453300124534%) started, 562 in queue, 24 running]
Running Test crankshaft_flip
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crankshaft_flip/command.sh
Finished create_sequence_motif in 43 seconds [~ 242 test (30.136986301369863%) started, 561 in queue, 24 running]
Running Test count_cycpep_sequences
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/count_cycpep_sequences/command.sh
Finished create_clash-based_repack_shell in 42 seconds [~ 243 test (30.26151930261519%) started, 560 in queue, 24 running]
Running Test control_flow_rs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/control_flow_rs/command.sh
Finished crosslinkermover_1_4_bbmb_c2_symmetry in 99 seconds [~ 244 test (30.386052303860524%) started, 559 in queue, 24 running]
Running Test constraints_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/constraints_metric/command.sh
Finished drrafter_run in 264 seconds [~ 245 test (30.510585305105852%) started, 558 in queue, 24 running]
Running Test coenzymes
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coenzymes/command.sh
Finished ga_ligand_dock in 446 seconds [~ 246 test (30.635118306351185%) started, 557 in queue, 24 running]
Running Test code_template_tests_citations
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_citations/command.sh
Finished fast_relax_scripts in 426 seconds [~ 247 test (30.759651307596513%) started, 556 in queue, 24 running]
Running Test coarse_rna_scoring
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coarse_rna_scoring/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 [~ 248 test (30.884184308841842%) started, 555 in queue, 24 running]
Running Test cmaes_minimizer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cmaes_minimizer/command.sh
Finished coenzymes in 18 seconds [~ 249 test (31.008717310087174%) started, 554 in queue, 24 running]
Running Test cleanAlignment
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cleanAlignment/command.sh
Finished design_glycans in 280 seconds [~ 250 test (31.133250311332503%) started, 553 in queue, 24 running]
Running Test cl_complex_rescore
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cl_complex_rescore/command.sh
Finished crosslinkermover_octahedral_s2_symm in 151 seconds [~ 251 test (31.257783312577832%) started, 552 in queue, 24 running]
Running Test ccd_ends_graft_mover_rs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ccd_ends_graft_mover_rs/command.sh
Finished crosslinkermover_tetrahedral_metal_c2_symmetry in 198 seconds [~ 252 test (31.382316313823164%) started, 551 in queue, 24 running]
Running Test case_sensitive_filenames
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/case_sensitive_filenames/command.sh
Finished crosslinkermover_tma_symm in 221 seconds [~ 253 test (31.506849315068493%) started, 550 in queue, 24 running]
Running Test cartesianddg
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cartesianddg/command.sh
/usr/local/bin/git
6d14130edf0f8767127d6819757186c5de151f8e
Finished case_sensitive_filenames in 5 seconds [~ 254 test (31.63138231631382%) started, 549 in queue, 24 running]
Running Test cart_min_glycans
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cart_min_glycans/command.sh
Finished crosslinkermover_square_planar_d2_symm in 173 seconds [~ 255 test (31.755915317559154%) started, 548 in queue, 24 running]
Running Test buried_unsat_voids_hbnet_design_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/buried_unsat_voids_hbnet_design_symm/command.sh
Finished cl_complex_rescore in 17 seconds [~ 256 test (31.880448318804483%) started, 547 in queue, 24 running]
Running Test buried_unsat_voids_hbnet_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/buried_unsat_voids_hbnet_design/command.sh
Finished cmaes_minimizer in 25 seconds [~ 257 test (32.004981320049815%) started, 546 in queue, 24 running]
Running Test burial_measure_centroid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/burial_measure_centroid/command.sh
Finished burial_measure_centroid in 1 seconds [~ 258 test (32.12951432129514%) started, 545 in queue, 24 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 3600 && bash /home/benchmark/rosetta/tests/integration/new/blob_finder/command.sh
Finished crankshaft_flip in 108 seconds [~ 261 test (32.50311332503113%) started, 542 in queue, 24 running]
Running Test balancedKIC
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/balancedKIC/command.sh
Finished cartesianddg in 21 seconds [~ 262 test (32.62764632627646%) started, 541 in queue, 24 running]
Running Test autosetup_metals_centroid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/autosetup_metals_centroid/command.sh
Finished coarse_rna_scoring in 47 seconds [~ 263 test (32.752179327521795%) started, 540 in queue, 24 running]
Running Test auto-drrafter_setup_run_R3
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/auto-drrafter_setup_run_R3/command.sh
Finished constraints_metric in 74 seconds [~ 264 test (32.87671232876713%) started, 539 in queue, 24 running]
Running Test auto-drrafter_setup_run_R2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/auto-drrafter_setup_run_R2/command.sh
Finished blob_finder in 21 seconds [~ 265 test (33.00124533001245%) started, 538 in queue, 24 running]
Running Test auto-drrafter_setup_run_R1
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/auto-drrafter_setup_run_R1/command.sh
Finished crosslinkermover_tetrahedral_metal_d2_symmetry in 257 seconds [~ 266 test (33.125778331257784%) started, 537 in queue, 24 running]
Running Test auto-drrafter_final_results
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/auto-drrafter_final_results/command.sh
Finished autosetup_metals_centroid in 38 seconds [~ 267 test (33.25031133250312%) started, 536 in queue, 24 running]
Running Test antibody_designer_xml
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_designer_xml/command.sh
Finished count_cycpep_sequences in 140 seconds [~ 268 test (33.37484433374844%) started, 535 in queue, 24 running]
No correct command.sh file found for antibody_cc. Skipping.
Running Test antibody_designer_camelid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_designer_camelid/command.sh
Finished cart_min_glycans in 68 seconds [~ 270 test (33.623910336239106%) started, 533 in queue, 24 running]
No correct command.sh file found for abinitio_with_trRosetta. Skipping.
Running Test ambiguous_nmr_distance_constraint
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ambiguous_nmr_distance_constraint/command.sh
Finished cleanAlignment in 91 seconds [~ 272 test (33.872976338729764%) started, 531 in queue, 24 running]
Running Test SSElementSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SSElementSelector/command.sh
Finished balancedKIC in 74 seconds [~ 273 test (33.997509339975096%) started, 530 in queue, 24 running]
Running Test SID_rescore
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SID_rescore/command.sh
Finished ddG_sym in 379 seconds [~ 274 test (34.12204234122042%) started, 529 in queue, 24 running]
Running Test SID_ERMS_prediction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SID_ERMS_prediction/command.sh
Finished crosslinkermover_1_4_bbmb_s2_symm in 244 seconds [~ 275 test (34.24657534246575%) started, 528 in queue, 24 running]
Running Test RunSimpleMetric_b_factor_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RunSimpleMetric_b_factor_test/command.sh
Finished auto-drrafter_final_results in 51 seconds [~ 276 test (34.371108343711086%) started, 527 in queue, 24 running]
Running Test ResidueDisorder
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ResidueDisorder/command.sh
Finished ambiguous_nmr_distance_constraint in 35 seconds [~ 277 test (34.49564134495641%) started, 526 in queue, 24 running]
No correct command.sh file found for PTMPrediction. Skipping.
Running Test PolarDesign2019
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PolarDesign2019/command.sh
Finished crosslinkermover_square_pyramidal in 287 seconds [~ 279 test (34.744707347447076%) started, 524 in queue, 24 running]
Finished SID_rescore in 21 seconds [~ 279 test (34.744707347447076%) started, 524 in queue, 23 running]
Running Test N-terminal_acetylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/N-terminal_acetylation/command.sh
Running Test InterfaceAnalyzer_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_metrics/command.sh
Finished crosslinkermover_1_4_bbmb_asymm in 251 seconds [~ 281 test (34.99377334993773%) started, 522 in queue, 24 running]
Running Test InterfaceAnalyzer_ligand
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_ligand/command.sh
Finished antibody_designer_camelid in 50 seconds [~ 282 test (35.118306351183065%) started, 521 in queue, 24 running]
Finished ResidueDisorder in 11 seconds [~ 282 test (35.118306351183065%) started, 521 in queue, 23 running]
Running Test HDXEnergy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/HDXEnergy/command.sh
Running Test FavorSequenceProfileMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FavorSequenceProfileMover/command.sh
Finished SSElementSelector in 37 seconds [~ 284 test (35.36737235367372%) started, 519 in queue, 24 running]
Running Test DumpTrajectoryEnergy_packing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DumpTrajectoryEnergy_packing/command.sh
Finished N-terminal_acetylation in 5 seconds [~ 285 test (35.491905354919055%) started, 518 in queue, 24 running]
Running Test DumpTrajectoryEnergy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DumpTrajectoryEnergy/command.sh
Finished control_flow_rs in 182 seconds [~ 286 test (35.61643835616438%) started, 517 in queue, 24 running]
Running Test DNA_methylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DNA_methylation/command.sh
Finished crosslinkermover_square_planar in 291 seconds [~ 287 test (35.74097135740971%) started, 516 in queue, 24 running]
Running Test ContactMolecularSurface
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ContactMolecularSurface/command.sh
Finished DNA_methylation in 7 seconds [~ 288 test (35.865504358655045%) started, 515 in queue, 24 running]
Running Test CCS_PARCS
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/CCS_PARCS/command.sh
Finished InterfaceAnalyzer_ligand in 20 seconds [~ 289 test (35.99003735990038%) started, 514 in queue, 24 running]
Running Test BFactorSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/BFactorSelector/command.sh
Finished glycopeptidedocking_diglyco_long in 693 seconds [~ 290 test (36.1145703611457%) started, 513 in queue, 24 running]
Running Test AlignPDBInfoToSequences
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AlignPDBInfoToSequences/command.sh
Finished buried_unsat_voids_hbnet_design in 126 seconds [~ 291 test (36.239103362391035%) started, 512 in queue, 24 running]
Running Test mm_params
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mm_params/command.sh
Finished CCS_PARCS in 6 seconds [~ 292 test (36.36363636363637%) started, 511 in queue, 24 running]
Running Test add_helix_sequence_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/add_helix_sequence_constraints/command.sh
Finished simple_cycpep_predict_square_pyramidal_metal in 1133 seconds [~ 293 test (36.48816936488169%) started, 510 in queue, 24 running]
Running Test autoNOE_rosetta
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/autoNOE_rosetta/command.sh
Finished RunSimpleMetric_b_factor_test in 48 seconds [~ 294 test (36.612702366127024%) started, 509 in queue, 24 running]
Running Test bundlegridsampler_composition_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_composition_energy/command.sh
Finished FavorSequenceProfileMover in 37 seconds [~ 295 test (36.73723536737236%) started, 508 in queue, 24 running]
Running Test ligand_dock_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_ensemble/command.sh
Finished DumpTrajectoryEnergy in 37 seconds [~ 296 test (36.86176836861768%) started, 507 in queue, 24 running]
Running Test add_helix_sequence_constraints_advanced_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/add_helix_sequence_constraints_advanced_setup/command.sh
Finished DumpTrajectoryEnergy_packing in 41 seconds [~ 297 test (36.986301369863014%) started, 506 in queue, 24 running]
Running Test antibody_designer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_designer/command.sh
Finished InterfaceAnalyzer_metrics in 51 seconds [~ 298 test (37.110834371108346%) started, 505 in queue, 24 running]
Running Test glycan_tree_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_tree_relax/command.sh
Finished ContactMolecularSurface in 43 seconds [~ 299 test (37.23536737235367%) started, 504 in queue, 24 running]
Running Test ppi_v3_suiteC
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteC/command.sh
Finished BFactorSelector in 40 seconds [~ 300 test (37.359900373599004%) started, 503 in queue, 24 running]
Running Test swa_rna_erraser
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_erraser/command.sh
Finished HDXEnergy in 60 seconds [~ 301 test (37.484433374844336%) started, 502 in queue, 24 running]
Running Test swm_rna_srl_triplet
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_srl_triplet/command.sh
Finished mm_params in 51 seconds [~ 302 test (37.60896637608966%) started, 501 in queue, 24 running]
Running Test dna_interface_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dna_interface_design/command.sh
Finished SID_ERMS_prediction in 102 seconds [~ 303 test (37.733499377334994%) started, 500 in queue, 24 running]
Running Test ppi_v3_suiteF
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteF/command.sh
Finished crosslinkermover_tma in 442 seconds [~ 304 test (37.858032378580326%) started, 499 in queue, 24 running]
Running Test validate_database
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/validate_database/command.sh
Finished auto-drrafter_setup_run_R3 in 215 seconds [~ 305 test (37.98256537982565%) started, 498 in queue, 24 running]
Running Test ddG_of_mutation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_of_mutation/command.sh
Finished AlignPDBInfoToSequences in 111 seconds [~ 306 test (38.10709838107098%) started, 497 in queue, 24 running]
Running Test swa_protein_loop_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_loop_sampler/command.sh
Finished swa_rna_erraser in 122 seconds [~ 307 test (38.231631382316316%) started, 496 in queue, 24 running]
Running Test composition_energy_layers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/composition_energy_layers/command.sh
Finished dgdp_aio in 591 seconds [~ 308 test (38.35616438356164%) started, 495 in queue, 24 running]
Running Test pertmin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pertmin/command.sh
Finished autoNOE_rosetta in 168 seconds [~ 309 test (38.48069738480697%) started, 494 in queue, 24 running]
Running Test bundlegridsampler_composition_energy_fract_range
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_composition_energy_fract_range/command.sh
Finished buried_unsat_voids_hbnet_design_symm in 315 seconds [~ 310 test (38.605230386052305%) started, 493 in queue, 24 running]
Running Test fiber_diffraction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fiber_diffraction/command.sh
Finished antibody_designer_xml in 282 seconds [~ 311 test (38.72976338729763%) started, 492 in queue, 24 running]
Running Test simple_cycpep_predict
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict/command.sh
Finished crosslinkermover_octahedral in 527 seconds [~ 312 test (38.85429638854296%) started, 491 in queue, 24 running]
Running Test swa_protein_combine_loops
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_combine_loops/command.sh
Finished dgdp_script in 702 seconds [~ 313 test (38.978829389788295%) started, 490 in queue, 24 running]
Running Test bundlegridsampler_copy_pitch
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_copy_pitch/command.sh
Finished dna_interface_design in 232 seconds [~ 314 test (39.10336239103363%) started, 489 in queue, 24 running]
Running Test hotspot_hashing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hotspot_hashing/command.sh
Finished PolarDesign2019 in 320 seconds [~ 315 test (39.22789539227895%) started, 488 in queue, 24 running]
Running Test coupled_moves
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coupled_moves/command.sh
Finished antibody_designer in 274 seconds [~ 316 test (39.352428393524285%) started, 487 in queue, 24 running]
Running Test app_exception_handling
ulimit -t 7200 && bash /home/benchmark/rosetta/tests/integration/new/app_exception_handling/command.sh
Finished swa_protein_loop_sampler in 189 seconds [~ 317 test (39.47696139476962%) started, 486 in queue, 24 running]
Running Test rna_denovo_base_pair_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_base_pair_constraints/command.sh
Finished auto-drrafter_setup_run_R1 in 417 seconds [~ 318 test (39.60149439601494%) started, 485 in queue, 24 running]
Running Test motif_dna_packer_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/motif_dna_packer_design/command.sh
Finished ccd_ends_graft_mover_rs in 495 seconds [~ 319 test (39.726027397260275%) started, 484 in queue, 24 running]
Running Test simple_cycpep_predict_anglelength
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_anglelength/command.sh
Finished swa_protein_combine_loops in 138 seconds [~ 320 test (39.85056039850561%) started, 483 in queue, 24 running]
Running Test nonideal_rtmin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/nonideal_rtmin/command.sh
Finished auto-drrafter_setup_run_R2 in 486 seconds [~ 321 test (39.97509339975093%) started, 482 in queue, 24 running]
Running Test mirror_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mirror_symm/command.sh
Finished simple_cycpep_predict in 178 seconds [~ 322 test (40.099626400996264%) started, 481 in queue, 24 running]
Running Test simple_cycpep_predict_angle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_angle/command.sh
Finished app_exception_handling in 106 seconds [~ 323 test (40.2241594022416%) started, 480 in queue, 24 running]
Running Test simple_cycpep_predict_cartesian
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_cartesian/command.sh
Finished ppi_v3_suiteF in 361 seconds [~ 324 test (40.34869240348692%) started, 479 in queue, 24 running]
Running Test fiber_diffraction_fad
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fiber_diffraction_fad/command.sh
Finished pertmin in 289 seconds [~ 325 test (40.473225404732254%) started, 478 in queue, 24 running]
Running Test rna_puzzle12_P5P6P7_DMS
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_puzzle12_P5P6P7_DMS/command.sh
Finished bundlegridsampler_composition_energy_fract_range in 271 seconds [~ 326 test (40.59775840597759%) started, 477 in queue, 24 running]
Running Test ddG_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_ensemble/command.sh
Finished ppi_v3_suiteC in 440 seconds [~ 327 test (40.72229140722291%) started, 476 in queue, 24 running]
Running Test SnugDock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SnugDock/command.sh
Finished motif_dna_packer_design in 164 seconds [~ 328 test (40.846824408468244%) started, 475 in queue, 24 running]
Running Test rs_loophash
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rs_loophash/command.sh
Finished composition_energy_layers in 351 seconds [~ 329 test (40.971357409713576%) started, 474 in queue, 24 running]
Running Test hbnet_asymm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_asymm/command.sh
Finished add_helix_sequence_constraints_advanced_setup in 497 seconds [~ 330 test (41.0958904109589%) started, 473 in queue, 24 running]
Running Test swa_protein_CCDclose
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_CCDclose/command.sh
Finished swm_rna_srl_triplet in 486 seconds [~ 331 test (41.220423412204234%) started, 472 in queue, 24 running]
Running Test stepwise_lores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/stepwise_lores/command.sh
Finished simple_cycpep_predict_angle in 141 seconds [~ 332 test (41.344956413449566%) started, 471 in queue, 24 running]
Running Test rosetta_scripts_loops
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_loops/command.sh
Finished validate_database in 456 seconds [~ 333 test (41.46948941469489%) started, 470 in queue, 24 running]
Running Test flexpepdock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/flexpepdock/command.sh
Finished bundlegridsampler_composition_energy in 532 seconds [~ 334 test (41.59402241594022%) started, 469 in queue, 24 running]
Running Test simple_glycosylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_glycosylation/command.sh
Finished stepwise_lores in 24 seconds [~ 335 test (41.718555417185556%) started, 468 in queue, 24 running]
Running Test simple_cycpep_predict_tbmb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_tbmb/command.sh
Finished simple_cycpep_predict_cartesian in 179 seconds [~ 336 test (41.84308841843088%) started, 467 in queue, 24 running]
Running Test simple_cycpep_predict_setting
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_setting/command.sh
Finished mirror_symm in 199 seconds [~ 337 test (41.96762141967621%) started, 466 in queue, 24 running]
Running Test glycan_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_relax/command.sh
Finished add_helix_sequence_constraints in 582 seconds [~ 338 test (42.092154420921545%) started, 465 in queue, 24 running]
Running Test swa_rna_gagu_09_sample_virtual_ribose
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_09_sample_virtual_ribose/command.sh
Finished bundlegridsampler_copy_pitch in 315 seconds [~ 339 test (42.21668742216688%) started, 464 in queue, 24 running]
Running Test vip
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/vip/command.sh
Finished simple_cycpep_predict_anglelength in 232 seconds [~ 340 test (42.3412204234122%) started, 463 in queue, 24 running]
Running Test d_workflow
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/d_workflow/command.sh
Finished rna_puzzle12_P5P6P7_DMS in 160 seconds [~ 341 test (42.465753424657535%) started, 462 in queue, 24 running]
Running Test test1_benchmark
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test1_benchmark/command.sh
Finished fiber_diffraction_fad in 206 seconds [~ 342 test (42.59028642590287%) started, 461 in queue, 24 running]
Running Test splice_in_4loops_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_in_4loops_shorter/command.sh
Finished hotspot_hashing in 352 seconds [~ 343 test (42.71481942714819%) started, 460 in queue, 24 running]
Running Test match_6cpa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_6cpa/command.sh
Finished hbnet_asymm in 151 seconds [~ 344 test (42.839352428393525%) started, 459 in queue, 24 running]
Running Test LoopAnalyzer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LoopAnalyzer/command.sh
Finished simple_cycpep_predict_setting in 86 seconds [~ 345 test (42.96388542963886%) started, 458 in queue, 24 running]
Running Test perturb_helical_bundle_copying_pitch
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle_copying_pitch/command.sh
Finished rs_loophash in 192 seconds [~ 346 test (43.08841843088418%) started, 457 in queue, 24 running]
Running Test antibody_H3
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_H3/command.sh
Finished glycan_tree_relax in 667 seconds [~ 347 test (43.212951432129515%) started, 456 in queue, 24 running]
Running Test ligand_water_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_water_docking/command.sh
Finished splice_in_4loops_shorter in 85 seconds [~ 348 test (43.33748443337485%) started, 455 in queue, 24 running]
Running Test cyclization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cyclization/command.sh
Finished ddG_of_mutation in 615 seconds [~ 349 test (43.46201743462017%) started, 454 in queue, 24 running]
Running Test relax_w_allatom_cst
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/relax_w_allatom_cst/command.sh
Finished match_6cpa in 102 seconds [~ 350 test (43.586550435865504%) started, 453 in queue, 24 running]
Running Test mr_protocols
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mr_protocols/command.sh
Finished simple_cycpep_predict_tbmb in 190 seconds [~ 351 test (43.71108343711084%) started, 452 in queue, 24 running]
Running Test hbnet
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet/command.sh
Finished coupled_moves in 460 seconds [~ 352 test (43.83561643835616%) started, 451 in queue, 24 running]
Running Test supercharge
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/supercharge/command.sh
Finished fiber_diffraction in 582 seconds [~ 353 test (43.960149439601494%) started, 450 in queue, 24 running]
Running Test glycosylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycosylation/command.sh
Finished flexpepdock in 236 seconds [~ 354 test (44.08468244084683%) started, 449 in queue, 24 running]
Running Test hybridization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hybridization/command.sh
Finished glycosylation in 15 seconds [~ 355 test (44.20921544209215%) started, 448 in queue, 24 running]
Running Test AnchorFinder
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchorFinder/command.sh
Finished swa_rna_gagu_09_sample_virtual_ribose in 214 seconds [~ 356 test (44.333748443337484%) started, 447 in queue, 24 running]
Running Test rna_puzzle5_p2_GAAA_mini
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_puzzle5_p2_GAAA_mini/command.sh
Finished rna_denovo_base_pair_constraints in 501 seconds [~ 357 test (44.458281444582816%) started, 446 in queue, 24 running]
Running Test rna_denovo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo/command.sh
Finished d_workflow in 214 seconds [~ 358 test (44.58281444582814%) started, 445 in queue, 24 running]
Running Test jd2test_mmCIFin_PDBout
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_mmCIFin_PDBout/command.sh
Finished rna_puzzle5_p2_GAAA_mini in 27 seconds [~ 359 test (44.707347447073474%) started, 444 in queue, 24 running]
Running Test jd2test_mmCIFIO
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_mmCIFIO/command.sh
Finished perturb_helical_bundle_copying_pitch in 164 seconds [~ 360 test (44.831880448318806%) started, 443 in queue, 24 running]
Running Test hts_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hts_io/command.sh
Finished ddG_ensemble in 384 seconds [~ 361 test (44.95641344956413%) started, 442 in queue, 24 running]
Running Test secondary_structure_output
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/secondary_structure_output/command.sh
Finished nonideal_rtmin in 462 seconds [~ 362 test (45.08094645080946%) started, 441 in queue, 24 running]
Running Test rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation/command.sh
Finished LoopAnalyzer in 177 seconds [~ 363 test (45.205479452054796%) started, 440 in queue, 24 running]
Running Test mp_symdock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_symdock/command.sh
Finished AnchorFinder in 54 seconds [~ 364 test (45.33001245330013%) started, 439 in queue, 24 running]
Running Test swa_protein_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_prepack/command.sh
Finished vip in 281 seconds [~ 365 test (45.45454545454545%) started, 438 in queue, 24 running]
Running Test range_relax_w_cst
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/range_relax_w_cst/command.sh
Finished swa_protein_CCDclose in 359 seconds [~ 366 test (45.579078455790786%) started, 437 in queue, 24 running]
Running Test generate_6Dloopclose
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/generate_6Dloopclose/command.sh
Finished hbnet in 152 seconds [~ 367 test (45.70361145703612%) started, 436 in queue, 24 running]
Running Test splice_in_4loops_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_in_4loops_longer/command.sh
Finished rosetta_scripts_loops in 365 seconds [~ 368 test (45.82814445828144%) started, 435 in queue, 24 running]
Running Test ligand_dock_script
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_script/command.sh
Finished ligand_water_docking in 204 seconds [~ 369 test (45.952677459526775%) started, 434 in queue, 24 running]
Running Test ligand_database_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_database_io/command.sh
Finished simple_glycosylation in 382 seconds [~ 370 test (46.07721046077211%) started, 433 in queue, 24 running]
Running Test remodel_disulfides_rosettascripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/remodel_disulfides_rosettascripts/command.sh
Finished secondary_structure_output in 102 seconds [~ 371 test (46.20174346201743%) started, 432 in queue, 24 running]
Running Test splice_out_L1_L2_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L1_L2_shorter/command.sh
Finished test1_benchmark in 327 seconds [~ 372 test (46.326276463262765%) started, 431 in queue, 24 running]
Running Test ppi_v3_suiteB
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteB/command.sh
Finished hybridization in 163 seconds [~ 373 test (46.4508094645081%) started, 430 in queue, 24 running]
Running Test swm_build_full_model
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_build_full_model/command.sh
Finished rna_denovo in 148 seconds [~ 374 test (46.57534246575342%) started, 429 in queue, 24 running]
Running Test swa_protein_cluster
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_cluster/command.sh
Finished mr_protocols in 212 seconds [~ 375 test (46.699875466998755%) started, 428 in queue, 24 running]
Running Test sdf_reader
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sdf_reader/command.sh
Finished SnugDock in 482 seconds [~ 376 test (46.82440846824409%) started, 427 in queue, 24 running]
Running Test splice_out_H1_H2_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H1_H2_longer/command.sh
Finished splice_in_4loops_longer in 71 seconds [~ 377 test (46.94894146948941%) started, 426 in queue, 24 running]
Running Test UBQ_E2_thioester_extra_bodies
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_E2_thioester_extra_bodies/command.sh
Finished hts_io in 136 seconds [~ 378 test (47.073474470734745%) started, 425 in queue, 24 running]
Running Test mp_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_relax/command.sh
Finished swa_protein_cluster in 16 seconds [~ 379 test (47.19800747198008%) started, 424 in queue, 24 running]
Running Test match_1n9l
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_1n9l/command.sh
Finished mp_symdock in 130 seconds [~ 380 test (47.3225404732254%) started, 423 in queue, 24 running]
Running Test bundlegridsampler_epsilon
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_epsilon/command.sh
Finished relax_w_allatom_cst in 250 seconds [~ 381 test (47.447073474470734%) started, 422 in queue, 24 running]
Running Test PDB_diagnostic
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PDB_diagnostic/command.sh
Finished ligand_dock_ensemble in 962 seconds [~ 382 test (47.57160647571607%) started, 421 in queue, 24 running]
Running Test symm_disulfidize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symm_disulfidize/command.sh
Finished swm_build_full_model in 37 seconds [~ 383 test (47.69613947696139%) started, 420 in queue, 24 running]
Running Test splice_out_H1_H2_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H1_H2_shorter/command.sh
Finished generate_6Dloopclose in 109 seconds [~ 384 test (47.820672478206724%) started, 419 in queue, 24 running]
Running Test splice_out_H1_H2_same
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H1_H2_same/command.sh
Finished splice_out_L1_L2_shorter in 56 seconds [~ 385 test (47.945205479452056%) started, 418 in queue, 24 running]
Running Test fast_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fast_relax/command.sh
Finished PDB_diagnostic in 36 seconds [~ 386 test (48.06973848069738%) started, 417 in queue, 24 running]
Running Test enzdes
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzdes/command.sh
Finished supercharge in 266 seconds [~ 387 test (48.194271481942714%) started, 416 in queue, 24 running]
Running Test batch_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/batch_relax/command.sh
Finished range_relax_w_cst in 176 seconds [~ 388 test (48.318804483188046%) started, 415 in queue, 24 running]
Running Test kinemage_grid_output
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/kinemage_grid_output/command.sh
Finished splice_out_H1_H2_shorter in 64 seconds [~ 389 test (48.44333748443338%) started, 414 in queue, 24 running]
Running Test remodel_helical_repeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/remodel_helical_repeat/command.sh
Finished splice_out_H1_H2_same in 70 seconds [~ 390 test (48.567870485678704%) started, 413 in queue, 24 running]
Running Test threefold_symm_peptide_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/threefold_symm_peptide_design/command.sh
Finished splice_out_H1_H2_longer in 96 seconds [~ 391 test (48.692403486924036%) started, 412 in queue, 24 running]
Running Test rna_denovo_RNP_low_res
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_RNP_low_res/command.sh
Finished swa_protein_prepack in 225 seconds [~ 392 test (48.81693648816937%) started, 411 in queue, 24 running]
Running Test KIC_with_fragments
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/KIC_with_fragments/command.sh
Finished ligand_dock_script in 180 seconds [~ 393 test (48.94146948941469%) started, 410 in queue, 24 running]
Running Test splice_out_L1_L2_same
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L1_L2_same/command.sh
Finished sdf_reader in 129 seconds [~ 394 test (49.066002490660026%) started, 409 in queue, 24 running]
Running Test hshash_utils
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hshash_utils/command.sh
Finished ppi_v3_suiteB in 147 seconds [~ 395 test (49.19053549190536%) started, 408 in queue, 24 running]
Running Test ppi_v3_suiteE
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteE/command.sh
Finished jd2test_mmCIFin_PDBout in 294 seconds [~ 396 test (49.31506849315068%) started, 407 in queue, 24 running]
Running Test thermal_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/thermal_sampler/command.sh
Finished rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation in 264 seconds [~ 397 test (49.439601494396015%) started, 406 in queue, 24 running]
Running Test AlterSpecDisruption
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AlterSpecDisruption/command.sh
Finished mp_relax in 137 seconds [~ 398 test (49.56413449564135%) started, 405 in queue, 24 running]
Running Test ppi_v3_suiteA
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteA/command.sh
Finished bundlegridsampler_epsilon in 138 seconds [~ 399 test (49.68866749688667%) started, 404 in queue, 24 running]
Running Test dock_with_hotspot_place_simultaneously
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dock_with_hotspot_place_simultaneously/command.sh
Finished hshash_utils in 27 seconds [~ 400 test (49.813200498132005%) started, 403 in queue, 24 running]
Running Test docking_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_ensemble/command.sh
Finished kinemage_grid_output in 69 seconds [~ 401 test (49.93773349937734%) started, 402 in queue, 24 running]
Running Test swm_rna_move_inside_helix_by_jump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_move_inside_helix_by_jump/command.sh
Finished jd2test_mmCIFIO in 291 seconds [~ 402 test (50.06226650062266%) started, 401 in queue, 24 running]
Running Test pmut_scan
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pmut_scan/command.sh
Finished ligand_database_io in 225 seconds [~ 403 test (50.186799501867995%) started, 400 in queue, 24 running]
Running Test disulfidize_beta_cys
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/disulfidize_beta_cys/command.sh
Finished symm_disulfidize in 155 seconds [~ 404 test (50.31133250311333%) started, 399 in queue, 24 running]
Running Test swm_l_rna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_l_rna/command.sh
Finished match_1n9l in 167 seconds [~ 405 test (50.43586550435865%) started, 398 in queue, 24 running]
Running Test rna_puzzle11_H2H3H4_run3_connectU40
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_puzzle11_H2H3H4_run3_connectU40/command.sh
Finished remodel_disulfides_rosettascripts in 207 seconds [~ 406 test (50.560398505603985%) started, 397 in queue, 24 running]
Running Test mp_find_interface
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_find_interface/command.sh
Finished splice_out_L1_L2_same in 68 seconds [~ 407 test (50.68493150684932%) started, 396 in queue, 24 running]
Running Test hotspot_graft
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hotspot_graft/command.sh
Finished threefold_symm_peptide_design in 89 seconds [~ 408 test (50.80946450809464%) started, 395 in queue, 24 running]
Running Test zinc_heterodimer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/zinc_heterodimer/command.sh
Finished enzdes in 142 seconds [~ 409 test (50.933997509339974%) started, 394 in queue, 24 running]
Running Test rna_denovo_RNP_refine_native
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_RNP_refine_native/command.sh
Finished glycan_relax in 573 seconds [~ 410 test (51.05853051058531%) started, 393 in queue, 24 running]
Running Test docking_local_refine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_local_refine/command.sh
Finished thermal_sampler in 60 seconds [~ 411 test (51.18306351183063%) started, 392 in queue, 24 running]
Running Test beta_strand_homodimer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/beta_strand_homodimer/command.sh
Finished rna_denovo_RNP_low_res in 105 seconds [~ 412 test (51.307596513075964%) started, 391 in queue, 24 running]
Running Test simple_cycpep_predict_cispro
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_cispro/command.sh
Finished remodel_helical_repeat in 129 seconds [~ 413 test (51.432129514321296%) started, 390 in queue, 24 running]
Running Test TryDisulfPermutations
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/TryDisulfPermutations/command.sh
Finished UBQ_E2_thioester_extra_bodies in 215 seconds [~ 414 test (51.55666251556662%) started, 389 in queue, 24 running]
Running Test genkic_rama_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_rama_filter/command.sh
Finished dock_with_hotspot_place_simultaneously in 76 seconds [~ 415 test (51.681195516811954%) started, 388 in queue, 24 running]
Running Test KIC_vicinity
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/KIC_vicinity/command.sh
Finished fast_relax in 196 seconds [~ 416 test (51.805728518057286%) started, 387 in queue, 24 running]
Running Test task_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/task_selector/command.sh
Finished ppi_v3_suiteE in 105 seconds [~ 417 test (51.93026151930262%) started, 386 in queue, 24 running]
Running Test swm_beta_peptide_loop
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_beta_peptide_loop/command.sh
Finished batch_relax in 178 seconds [~ 418 test (52.054794520547944%) started, 385 in queue, 24 running]
Running Test docking_site_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_site_constraints/command.sh
Finished genkic_rama_filter in 44 seconds [~ 419 test (52.179327521793276%) started, 384 in queue, 24 running]
Running Test splice_out_L1_L2_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L1_L2_longer/command.sh
Finished ppi_v3_suiteA in 120 seconds [~ 420 test (52.30386052303861%) started, 383 in queue, 24 running]
Running Test rotamer_probability
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rotamer_probability/command.sh
Finished disulfidize_beta_cys in 104 seconds [~ 421 test (52.42839352428393%) started, 382 in queue, 24 running]
Running Test rna_farfar_block_stack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_farfar_block_stack/command.sh
Finished KIC_with_fragments in 173 seconds [~ 422 test (52.552926525529266%) started, 381 in queue, 24 running]
Running Test ligand_dock_7cpa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_7cpa/command.sh
Finished simple_cycpep_predict_cispro in 82 seconds [~ 423 test (52.6774595267746%) started, 380 in queue, 24 running]
Running Test hbs_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbs_design/command.sh
Finished swm_rna_move_inside_helix_by_jump in 133 seconds [~ 424 test (52.80199252801992%) started, 379 in queue, 24 running]
Running Test bundlereporter_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlereporter_filter/command.sh
Finished hotspot_graft in 112 seconds [~ 425 test (52.926525529265255%) started, 378 in queue, 24 running]
Running Test AnchoredDesign
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchoredDesign/command.sh
Finished rna_puzzle11_H2H3H4_run3_connectU40 in 126 seconds [~ 426 test (53.05105853051059%) started, 377 in queue, 24 running]
Running Test simple_cycpep_predict_symm_gly
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_symm_gly/command.sh
Finished mp_find_interface in 131 seconds [~ 427 test (53.17559153175591%) started, 376 in queue, 24 running]
Running Test ppi_v3_suiteG
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteG/command.sh
Finished TryDisulfPermutations in 93 seconds [~ 428 test (53.300124533001245%) started, 375 in queue, 24 running]
Running Test swm_rna_singleloop
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_singleloop/command.sh
Finished swm_beta_peptide_loop in 83 seconds [~ 429 test (53.42465753424658%) started, 374 in queue, 24 running]
Running Test swa_protein_build_at_Nterminus
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_build_at_Nterminus/command.sh
Finished KIC_vicinity in 90 seconds [~ 430 test (53.5491905354919%) started, 373 in queue, 24 running]
Running Test ppi_v3_suiteD
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteD/command.sh
Finished rna_denovo_RNP_refine_native in 130 seconds [~ 431 test (53.673723536737235%) started, 372 in queue, 24 running]
Running Test bundlegridsampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler/command.sh
Finished pmut_scan in 173 seconds [~ 432 test (53.79825653798257%) started, 371 in queue, 24 running]
Running Test simple_cycpep_predict_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_design/command.sh
Finished swm_l_rna in 158 seconds [~ 433 test (53.92278953922789%) started, 370 in queue, 24 running]
Running Test rs_flexbbmoves
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rs_flexbbmoves/command.sh
Finished task_selector in 105 seconds [~ 434 test (54.047322540473225%) started, 369 in queue, 24 running]
Running Test swm_protein_loop_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_loop_sampler/command.sh
Finished cyclization in 584 seconds [~ 435 test (54.17185554171856%) started, 368 in queue, 24 running]
Running Test peptiderive
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/peptiderive/command.sh
Finished splice_out_L1_L2_longer in 77 seconds [~ 436 test (54.29638854296388%) started, 367 in queue, 24 running]
Running Test oop_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oop_design/command.sh
Finished AlterSpecDisruption in 201 seconds [~ 437 test (54.420921544209214%) started, 366 in queue, 24 running]
Running Test kinematic_looprelax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/kinematic_looprelax/command.sh
Finished zinc_heterodimer in 162 seconds [~ 438 test (54.54545454545455%) started, 365 in queue, 24 running]
Running Test dock_glycans
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dock_glycans/command.sh
Finished docking_site_constraints in 123 seconds [~ 439 test (54.66998754669987%) started, 364 in queue, 24 running]
Running Test bundlegridsampler_design_nstruct_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_design_nstruct_mode/command.sh
Finished rna_farfar_block_stack in 96 seconds [~ 440 test (54.794520547945204%) started, 363 in queue, 24 running]
Running Test backrub_pilot
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backrub_pilot/command.sh
Finished rotamer_probability in 99 seconds [~ 441 test (54.91905354919054%) started, 362 in queue, 24 running]
Running Test Enzrevert_xml
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/Enzrevert_xml/command.sh
Finished docking_local_refine in 177 seconds [~ 442 test (55.04358655043587%) started, 361 in queue, 24 running]
Running Test KIC_refine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/KIC_refine/command.sh
Finished bundlereporter_filter in 93 seconds [~ 443 test (55.168119551681194%) started, 360 in queue, 24 running]
Running Test next_generation_KIC
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/next_generation_KIC/command.sh
Finished ligand_dock_7cpa in 105 seconds [~ 444 test (55.292652552926526%) started, 359 in queue, 24 running]
Running Test simple_cycpep_predict_symmetric_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_symmetric_sampling/command.sh
Finished simple_cycpep_predict_symm_gly in 85 seconds [~ 445 test (55.41718555417186%) started, 358 in queue, 24 running]
Running Test rosie_ligand_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosie_ligand_docking/command.sh
Finished docking_ensemble in 253 seconds [~ 446 test (55.541718555417184%) started, 357 in queue, 24 running]
Running Test rna_denovo_bps
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_bps/command.sh
Finished swm_rna_singleloop in 91 seconds [~ 447 test (55.666251556662516%) started, 356 in queue, 24 running]
Running Test features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features/command.sh
Finished ppi_v3_suiteG in 94 seconds [~ 448 test (55.79078455790785%) started, 355 in queue, 24 running]
Running Test cycpep_symmetry_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cycpep_symmetry_filter/command.sh
Finished beta_strand_homodimer in 204 seconds [~ 449 test (55.91531755915317%) started, 354 in queue, 24 running]
Running Test backrub_interface_ddG
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backrub_interface_ddG/command.sh
Finished simple_cycpep_predict_design in 78 seconds [~ 450 test (56.039850560398506%) started, 353 in queue, 24 running]
Running Test simple_hbondstoatom
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_hbondstoatom/command.sh
Finished ppi_v3_suiteD in 93 seconds [~ 451 test (56.16438356164384%) started, 352 in queue, 24 running]
Running Test inv_kin_lig_loop_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/inv_kin_lig_loop_design/command.sh
Finished AnchoredDesign in 114 seconds [~ 452 test (56.28891656288916%) started, 351 in queue, 24 running]
Running Test hbonds_sp2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbonds_sp2/command.sh
Finished bundlegridsampler in 84 seconds [~ 453 test (56.413449564134496%) started, 350 in queue, 24 running]
Running Test hbonds
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbonds/command.sh
Finished simple_cycpep_predict_symmetric_sampling in 28 seconds [~ 454 test (56.53798256537983%) started, 349 in queue, 24 running]
Running Test fixbb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fixbb/command.sh
Finished swa_protein_build_at_Nterminus in 101 seconds [~ 455 test (56.66251556662515%) started, 348 in queue, 24 running]
Running Test entropy_correction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/entropy_correction/command.sh
Finished rs_flexbbmoves in 84 seconds [~ 456 test (56.787048567870485%) started, 347 in queue, 24 running]
Running Test bundlegridsampler_z1_offset
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_z1_offset/command.sh
Finished rna_denovo_bps in 16 seconds [~ 457 test (56.91158156911582%) started, 346 in queue, 24 running]
Running Test bundlegridsampler_z0_offset
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_z0_offset/command.sh
Finished swm_protein_loop_sampler in 83 seconds [~ 458 test (57.03611457036114%) started, 345 in queue, 24 running]
Running Test rotamer_recovery
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rotamer_recovery/command.sh
Finished hbs_design in 148 seconds [~ 459 test (57.160647571606475%) started, 344 in queue, 24 running]
Running Test rna_assemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_assemble/command.sh
Finished kinematic_looprelax in 109 seconds [~ 460 test (57.28518057285181%) started, 343 in queue, 24 running]
Running Test place_simultaneously
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/place_simultaneously/command.sh
Finished bundlegridsampler_design_nstruct_mode in 94 seconds [~ 461 test (57.40971357409713%) started, 342 in queue, 24 running]
Finished Enzrevert_xml in 92 seconds [~ 461 test (57.40971357409713%) started, 342 in queue, 23 running]
Running Test doug_dock_design_min_mod2_cal_cal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/doug_dock_design_min_mod2_cal_cal/command.sh
Running Test docking_full_protocol
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_full_protocol/command.sh
Finished antibody_H3 in 751 seconds [~ 463 test (57.6587795765878%) started, 340 in queue, 24 running]
Running Test UBQ_E2_thioester
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_E2_thioester/command.sh
Finished rotamer_recovery in 47 seconds [~ 464 test (57.78331257783312%) started, 339 in queue, 24 running]
Running Test symm_rotamer_boltzmann
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symm_rotamer_boltzmann/command.sh
Finished KIC_refine in 92 seconds [~ 465 test (57.907845579078455%) started, 338 in queue, 24 running]
Running Test splice_out_H3_same
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_same/command.sh
Finished rna_assemble in 38 seconds [~ 466 test (58.03237858032379%) started, 337 in queue, 24 running]
Running Test membrane_abinitio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/membrane_abinitio/command.sh
Finished simple_hbondstoatom in 63 seconds [~ 467 test (58.15691158156912%) started, 336 in queue, 24 running]
Running Test docking_distance_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_distance_constraints/command.sh
Finished oop_design in 132 seconds [~ 468 test (58.281444582814444%) started, 335 in queue, 24 running]
Running Test swm_rna_protonated_adenosine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_protonated_adenosine/command.sh
Finished dock_glycans in 127 seconds [~ 469 test (58.40597758405978%) started, 334 in queue, 24 running]
Running Test splice_out_L3_same
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L3_same/command.sh
Finished backrub_pilot in 111 seconds [~ 470 test (58.53051058530511%) started, 333 in queue, 24 running]
Finished rosie_ligand_docking in 87 seconds [~ 470 test (58.53051058530511%) started, 333 in queue, 23 running]
Running Test ligand_motif_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_motif_design/command.sh
Running Test loop_modeling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_modeling/command.sh
Finished cycpep_symmetry_filter in 73 seconds [~ 472 test (58.779576587795766%) started, 331 in queue, 24 running]
Running Test bin_initialization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bin_initialization/command.sh
Finished inv_kin_lig_loop_design in 74 seconds [~ 473 test (58.9041095890411%) started, 330 in queue, 24 running]
Running Test torsion_restricted_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/torsion_restricted_sampling/command.sh
Finished hbonds_sp2 in 77 seconds [~ 474 test (59.028642590286424%) started, 329 in queue, 24 running]
Running Test swm_protein_move_inside_helix_by_bond
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_move_inside_helix_by_bond/command.sh
Finished bundlegridsampler_z1_offset in 76 seconds [~ 475 test (59.153175591531756%) started, 328 in queue, 24 running]
Finished bundlegridsampler_z0_offset in 74 seconds [~ 475 test (59.153175591531756%) started, 328 in queue, 23 running]
Running Test sequence_profile_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_profile_constraints/command.sh
Running Test rosetta_scripts_include
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_include/command.sh
Finished next_generation_KIC in 113 seconds [~ 477 test (59.40224159402241%) started, 326 in queue, 24 running]
Running Test rna_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_design/command.sh
Finished hbonds in 86 seconds [~ 478 test (59.526774595267746%) started, 325 in queue, 24 running]
Running Test perturb_helical_bundle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle/command.sh
Finished backrub_interface_ddG in 93 seconds [~ 479 test (59.65130759651308%) started, 324 in queue, 24 running]
Running Test helical_bundle_nonideal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_nonideal/command.sh
Finished features in 108 seconds [~ 480 test (59.7758405977584%) started, 323 in queue, 24 running]
Running Test swm_rna_nickedhelix
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_nickedhelix/command.sh
Finished splice_out_H3_same in 51 seconds [~ 481 test (59.900373599003736%) started, 322 in queue, 24 running]
Running Test mf_fixbb_des
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mf_fixbb_des/command.sh
Finished place_simultaneously in 70 seconds [~ 482 test (60.02490660024907%) started, 321 in queue, 24 running]
Running Test match_xml
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_xml/command.sh
Finished swm_rna_protonated_adenosine in 55 seconds [~ 483 test (60.14943960149439%) started, 320 in queue, 24 running]
Running Test genkic_lowmemory_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_lowmemory_mode/command.sh
Finished membrane_abinitio in 77 seconds [~ 484 test (60.273972602739725%) started, 319 in queue, 24 running]
Running Test flexpepdock_abinitio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/flexpepdock_abinitio/command.sh
Finished doug_dock_design_min_mod2_cal_cal in 91 seconds [~ 485 test (60.39850560398506%) started, 318 in queue, 24 running]
Running Test features_parallel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_parallel/command.sh
Finished swm_protein_move_inside_helix_by_bond in 64 seconds [~ 486 test (60.52303860523038%) started, 317 in queue, 24 running]
Running Test swa_rna_gagu_15_combine_long_loop_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_15_combine_long_loop_sampling/command.sh
Finished docking_full_protocol in 94 seconds [~ 487 test (60.647571606475715%) started, 316 in queue, 24 running]
Finished ligand_motif_design in 76 seconds [~ 487 test (60.647571606475715%) started, 316 in queue, 23 running]
Running Test splice_out_H3_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_shorter/command.sh
Running Test splice_out_H3_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_longer/command.sh
Finished bin_initialization in 75 seconds [~ 489 test (60.89663760896637%) started, 314 in queue, 24 running]
Running Test residue_energy_breakdown
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/residue_energy_breakdown/command.sh
Finished splice_out_L3_same in 78 seconds [~ 490 test (61.021170610211705%) started, 313 in queue, 24 running]
Running Test readin_dna_rna_protein
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/readin_dna_rna_protein/command.sh
Finished entropy_correction in 138 seconds [~ 491 test (61.14570361145704%) started, 312 in queue, 24 running]
Running Test fuzzy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fuzzy/command.sh
Finished rosetta_scripts_include in 62 seconds [~ 492 test (61.27023661270237%) started, 311 in queue, 24 running]
Running Test docking_ensemble_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_ensemble_prepack/command.sh
Finished swm_rna_nickedhelix in 45 seconds [~ 493 test (61.394769613947695%) started, 310 in queue, 24 running]
Running Test bundlegridsampler_multirepeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_multirepeat/command.sh
Finished helical_bundle_nonideal in 61 seconds [~ 494 test (61.51930261519303%) started, 309 in queue, 24 running]
Running Test ThreadingInputter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ThreadingInputter/command.sh
Finished sequence_profile_constraints in 69 seconds [~ 495 test (61.64383561643836%) started, 308 in queue, 24 running]
Finished perturb_helical_bundle in 65 seconds [~ 495 test (61.64383561643836%) started, 308 in queue, 23 running]
Running Test rosetta_scripts_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_setup/command.sh
Running Test score12_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score12_docking/command.sh
Finished fixbb in 148 seconds [~ 497 test (61.89290161892902%) started, 306 in queue, 24 running]
Running Test pocket_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pocket_relax/command.sh
Finished rna_design in 72 seconds [~ 498 test (62.01743462017435%) started, 305 in queue, 24 running]
Running Test mp_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock/command.sh
Finished symm_rotamer_boltzmann in 108 seconds [~ 499 test (62.141967621419674%) started, 304 in queue, 24 running]
Running Test bundlegridsampler_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_design/command.sh
Finished UBQ_E2_thioester in 116 seconds [~ 500 test (62.266500622665006%) started, 303 in queue, 24 running]
Running Test UBQ_Gp_LYX-Cterm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_Gp_LYX-Cterm/command.sh
Finished loop_modeling in 117 seconds [~ 501 test (62.39103362391034%) started, 302 in queue, 24 running]
Running Test LayerDesign
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LayerDesign/command.sh
Finished mf_fixbb_des in 74 seconds [~ 502 test (62.515566625155664%) started, 301 in queue, 24 running]
Running Test swa_protein_build_at_Cterminus
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_build_at_Cterminus/command.sh
Finished match_xml in 71 seconds [~ 503 test (62.640099626400996%) started, 300 in queue, 24 running]
Running Test jd2test_PDBin_mmCIFout_extra_data_separate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_PDBin_mmCIFout_extra_data_separate/command.sh
Finished genkic_lowmemory_mode in 67 seconds [~ 504 test (62.76463262764633%) started, 299 in queue, 24 running]
Running Test jd2test_PDBin_mmCIFout
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_PDBin_mmCIFout/command.sh
Finished splice_out_H3_shorter in 45 seconds [~ 505 test (62.889165628891654%) started, 298 in queue, 24 running]
Running Test jd2test_PDBIO
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_PDBIO/command.sh
Finished torsion_restricted_sampling in 115 seconds [~ 506 test (63.013698630136986%) started, 297 in queue, 24 running]
Running Test density_refine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_refine/command.sh
Finished fuzzy in 46 seconds [~ 507 test (63.13823163138232%) started, 296 in queue, 24 running]
Running Test add_constraints_to_current_conformation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/add_constraints_to_current_conformation/command.sh
Finished rosetta_scripts_setup in 39 seconds [~ 508 test (63.26276463262764%) started, 295 in queue, 24 running]
Running Test LayerSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LayerSelector/command.sh
Finished docking_distance_constraints in 132 seconds [~ 509 test (63.387297633872976%) started, 294 in queue, 24 running]
Running Test FloppyTail
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FloppyTail/command.sh
Finished swa_rna_gagu_15_combine_long_loop_sampling in 53 seconds [~ 510 test (63.51183063511831%) started, 293 in queue, 24 running]
Running Test threefoldlinkermover_tbmb_symmetric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/threefoldlinkermover_tbmb_symmetric/command.sh
Finished residue_energy_breakdown in 53 seconds [~ 511 test (63.63636363636363%) started, 292 in queue, 24 running]
Running Test swm_rna_loop_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_loop_design/command.sh
Finished readin_dna_rna_protein in 53 seconds [~ 512 test (63.760896637608965%) started, 291 in queue, 24 running]
Running Test swm_rna_fourwayjunction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_fourwayjunction/command.sh
Finished bundlegridsampler_multirepeat in 56 seconds [~ 513 test (63.8854296388543%) started, 290 in queue, 24 running]
Running Test rna_puzzle6_j67_into_p6p7rigidbody_thread1
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_puzzle6_j67_into_p6p7rigidbody_thread1/command.sh
Finished mp_dock in 45 seconds [~ 514 test (64.00996264009963%) started, 289 in queue, 24 running]
Running Test posttranslationalmod_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/posttranslationalmod_io/command.sh
Finished ThreadingInputter in 54 seconds [~ 515 test (64.13449564134496%) started, 288 in queue, 24 running]
Running Test motif_score_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/motif_score_filter/command.sh
Finished features_parallel in 77 seconds [~ 516 test (64.25902864259028%) started, 287 in queue, 24 running]
Running Test cluster_alns
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster_alns/command.sh
Finished swm_rna_loop_design in 25 seconds [~ 517 test (64.38356164383562%) started, 286 in queue, 24 running]
Running Test backrub
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backrub/command.sh
Finished score12_docking in 70 seconds [~ 518 test (64.50809464508094%) started, 285 in queue, 24 running]
Running Test antibody_graft
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_graft/command.sh
Finished bundlegridsampler_design in 64 seconds [~ 519 test (64.63262764632627%) started, 284 in queue, 24 running]
Running Test antibody_H3_camelid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_H3_camelid/command.sh
Finished threefoldlinkermover_tbmb_symmetric in 37 seconds [~ 520 test (64.75716064757161%) started, 283 in queue, 24 running]
Running Test score_only_silence
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score_only_silence/command.sh
Finished LayerDesign in 55 seconds [~ 521 test (64.88169364881693%) started, 282 in queue, 24 running]
Running Test mf_flexbb_sc
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mf_flexbb_sc/command.sh
Finished swa_protein_build_at_Cterminus in 60 seconds [~ 522 test (65.00622665006226%) started, 281 in queue, 24 running]
Running Test UBQ_Gp_CYD-CYD
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_Gp_CYD-CYD/command.sh
Finished flexpepdock_abinitio in 108 seconds [~ 523 test (65.1307596513076%) started, 280 in queue, 24 running]
Running Test splice_out_L3_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L3_longer/command.sh
Finished FloppyTail in 52 seconds [~ 524 test (65.25529265255292%) started, 279 in queue, 24 running]
Running Test simple_dna_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_dna_test/command.sh
Finished rna_puzzle6_j67_into_p6p7rigidbody_thread1 in 46 seconds [~ 525 test (65.37982565379825%) started, 278 in queue, 24 running]
Running Test molfile_to_params
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/molfile_to_params/command.sh
Finished motif_score_filter in 45 seconds [~ 526 test (65.50435865504359%) started, 277 in queue, 24 running]
Running Test centroid_from_fullatom
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/centroid_from_fullatom/command.sh
Finished posttranslationalmod_io in 46 seconds [~ 527 test (65.62889165628891%) started, 276 in queue, 24 running]
Running Test ReadResfile_with_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ReadResfile_with_selector/command.sh
Finished add_constraints_to_current_conformation in 60 seconds [~ 528 test (65.75342465753425%) started, 275 in queue, 24 running]
Running Test AnchoredPDBCreator
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchoredPDBCreator/command.sh
Finished jd2test_PDBin_mmCIFout_extra_data_separate in 65 seconds [~ 529 test (65.87795765877958%) started, 274 in queue, 24 running]
Running Test threefoldlinkermover_tbmb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/threefoldlinkermover_tbmb/command.sh
Finished LayerSelector in 60 seconds [~ 530 test (66.0024906600249%) started, 273 in queue, 24 running]
Running Test swa_rna_gagu_13_chunk_combination_and_closure
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_13_chunk_combination_and_closure/command.sh
Finished pocket_relax in 100 seconds [~ 531 test (66.12702366127024%) started, 272 in queue, 24 running]
Running Test sequence_recovery
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_recovery/command.sh
Finished jd2test_PDBin_mmCIFout in 67 seconds [~ 532 test (66.25155666251557%) started, 271 in queue, 24 running]
Finished jd2test_PDBIO in 66 seconds [~ 532 test (66.25155666251557%) started, 271 in queue, 23 running]
Running Test genkic_bin_perturbing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_perturbing/command.sh
Running Test symmetric_cycpep_align_and_symmetrize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetric_cycpep_align_and_symmetrize/command.sh
Finished swm_rna_fourwayjunction in 57 seconds [~ 534 test (66.50062266500623%) started, 269 in queue, 24 running]
Running Test splice_out_L3_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L3_shorter/command.sh
Finished UBQ_Gp_LYX-Cterm in 91 seconds [~ 535 test (66.62515566625156%) started, 268 in queue, 24 running]
Running Test ppk
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppk/command.sh
Finished cluster_alns in 46 seconds [~ 536 test (66.74968866749688%) started, 267 in queue, 24 running]
Running Test mp_symmetry_load
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_symmetry_load/command.sh
Finished molfile_to_params in 19 seconds [~ 537 test (66.87422166874222%) started, 266 in queue, 24 running]
Running Test ligand_dock_grid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_grid/command.sh
Finished density_refine in 81 seconds [~ 538 test (66.99875466998755%) started, 265 in queue, 24 running]
Running Test rollmover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rollmover/command.sh
Finished mf_flexbb_sc in 38 seconds [~ 539 test (67.12328767123287%) started, 264 in queue, 24 running]
Running Test oop_dock_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oop_dock_design/command.sh
Finished splice_out_H3_longer in 139 seconds [~ 540 test (67.24782067247821%) started, 263 in queue, 24 running]
Running Test metalloprotein_abrelax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metalloprotein_abrelax/command.sh
Finished antibody_graft in 63 seconds [~ 541 test (67.37235367372354%) started, 262 in queue, 24 running]
Running Test backbonegridsampler_nstruct_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backbonegridsampler_nstruct_mode/command.sh
Finished threefoldlinkermover_tbmb in 38 seconds [~ 542 test (67.49688667496886%) started, 261 in queue, 24 running]
Running Test backbonegridsampler_multiresidue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backbonegridsampler_multiresidue/command.sh
Finished sequence_recovery in 37 seconds [~ 543 test (67.6214196762142%) started, 260 in queue, 24 running]
Running Test LayerDesign_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LayerDesign_symm/command.sh
Finished score_only_silence in 58 seconds [~ 544 test (67.74595267745953%) started, 259 in queue, 24 running]
Running Test swm_rna_move_inside_helix_by_bond
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_move_inside_helix_by_bond/command.sh
Finished symmetric_cycpep_align_and_symmetrize in 38 seconds [~ 545 test (67.87048567870485%) started, 258 in queue, 24 running]
Running Test startfrom_file
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/startfrom_file/command.sh
Finished swa_rna_gagu_13_chunk_combination_and_closure in 44 seconds [~ 546 test (67.99501867995019%) started, 257 in queue, 24 running]
Running Test simple_cycpep_predict_nmethyl
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_nmethyl/command.sh
Finished mp_symmetry_load in 34 seconds [~ 547 test (68.11955168119552%) started, 256 in queue, 24 running]
Running Test perturb_helical_bundle_z_offset
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle_z_offset/command.sh
Finished centroid_from_fullatom in 48 seconds [~ 548 test (68.24408468244084%) started, 255 in queue, 24 running]
Running Test perturb_helical_bundle_epsilon
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle_epsilon/command.sh
Finished ReadResfile_with_selector in 53 seconds [~ 549 test (68.36861768368618%) started, 254 in queue, 24 running]
Running Test mp_mutate_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_mutate_relax/command.sh
Finished genkic_bin_perturbing in 49 seconds [~ 550 test (68.4931506849315%) started, 253 in queue, 24 running]
Running Test minimize_with_elec_dens
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/minimize_with_elec_dens/command.sh
Finished ppk in 41 seconds [~ 551 test (68.61768368617683%) started, 252 in queue, 24 running]
Running Test metropolis_hastings
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metropolis_hastings/command.sh
Finished simple_dna_test in 67 seconds [~ 552 test (68.74221668742217%) started, 251 in queue, 24 running]
Running Test fold_cst_new
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fold_cst_new/command.sh
Finished ligand_dock_grid in 46 seconds [~ 553 test (68.8667496886675%) started, 250 in queue, 24 running]
Running Test favor_native_residue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/favor_native_residue/command.sh
Finished UBQ_Gp_CYD-CYD in 73 seconds [~ 554 test (68.99128268991282%) started, 249 in queue, 24 running]
Running Test broker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/broker/command.sh
Finished rollmover in 46 seconds [~ 555 test (69.11581569115816%) started, 248 in queue, 24 running]
Running Test bin_perturbation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bin_perturbation/command.sh
Finished splice_out_L3_shorter in 64 seconds [~ 556 test (69.24034869240349%) started, 247 in queue, 24 running]
Running Test RBOut
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RBOut/command.sh
Finished simple_cycpep_predict_nmethyl in 22 seconds [~ 557 test (69.36488169364881%) started, 246 in queue, 24 running]
Running Test symmetry_multicomponent
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetry_multicomponent/command.sh
Finished AnchoredPDBCreator in 79 seconds [~ 558 test (69.48941469489415%) started, 245 in queue, 24 running]
Running Test symmetrical_residue_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetrical_residue_selector/command.sh
Finished oop_dock_design in 53 seconds [~ 559 test (69.61394769613948%) started, 244 in queue, 24 running]
Running Test swm_protein_move_inside_coiledcoil_by_bond
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_move_inside_coiledcoil_by_bond/command.sh
Finished metalloprotein_abrelax in 49 seconds [~ 560 test (69.7384806973848%) started, 243 in queue, 24 running]
Running Test swa_rna_gagu_18_rebuild_bulge
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_18_rebuild_bulge/command.sh
Finished backbonegridsampler_multiresidue in 44 seconds [~ 561 test (69.86301369863014%) started, 242 in queue, 24 running]
Running Test swa_rna_gagu_10_prepend_and_ccd_close
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_10_prepend_and_ccd_close/command.sh
Finished LayerDesign_symm in 43 seconds [~ 562 test (69.98754669987547%) started, 241 in queue, 24 running]
Running Test smallmover_resselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/smallmover_resselector/command.sh
Finished startfrom_file in 43 seconds [~ 563 test (70.11207970112079%) started, 240 in queue, 24 running]
Running Test rna_motif
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_motif/command.sh
Finished backbonegridsampler_nstruct_mode in 52 seconds [~ 564 test (70.23661270236613%) started, 239 in queue, 24 running]
Running Test repack_with_elec_dens
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repack_with_elec_dens/command.sh
Finished perturb_helical_bundle_z_offset in 40 seconds [~ 565 test (70.36114570361146%) started, 238 in queue, 24 running]
Running Test rama_mutation_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rama_mutation_selector/command.sh
Finished perturb_helical_bundle_epsilon in 40 seconds [~ 566 test (70.48567870485678%) started, 237 in queue, 24 running]
Running Test mp_range_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_range_relax/command.sh
Finished swm_rna_move_inside_helix_by_bond in 47 seconds [~ 567 test (70.61021170610212%) started, 236 in queue, 24 running]
Running Test min_pack_min
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/min_pack_min/command.sh
Finished mp_mutate_relax in 36 seconds [~ 568 test (70.73474470734745%) started, 235 in queue, 24 running]
Running Test make_symmdef_file
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_symmdef_file/command.sh
Finished splice_out_L3_longer in 96 seconds [~ 569 test (70.85927770859277%) started, 234 in queue, 24 running]
Running Test genkic_ramaprepro_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_ramaprepro_sampling/command.sh
Finished metropolis_hastings in 49 seconds [~ 570 test (70.98381070983811%) started, 233 in queue, 24 running]
Running Test ddG_scan
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_scan/command.sh
Finished bin_perturbation in 39 seconds [~ 571 test (71.10834371108344%) started, 232 in queue, 24 running]
Running Test UnsatSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UnsatSelector/command.sh
Finished RBOut in 36 seconds [~ 572 test (71.23287671232876%) started, 231 in queue, 24 running]
Running Test PeptideCyclizeMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PeptideCyclizeMover/command.sh
Finished rna_motif in 22 seconds [~ 573 test (71.3574097135741%) started, 230 in queue, 24 running]
Running Test symmetric_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetric_docking/command.sh
Finished symmetrical_residue_selector in 30 seconds [~ 574 test (71.48194271481943%) started, 229 in queue, 24 running]
Running Test swm_protein_CCDmove
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_CCDmove/command.sh
Finished minimize_with_elec_dens in 61 seconds [~ 575 test (71.60647571606475%) started, 228 in queue, 24 running]
Running Test swa_rna_gagu_23_append_and_kic_close
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_23_append_and_kic_close/command.sh
Finished fold_cst_new in 51 seconds [~ 576 test (71.73100871731009%) started, 227 in queue, 24 running]
Running Test seed_ensemble_JD2_JI
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/seed_ensemble_JD2_JI/command.sh
Finished symmetry_multicomponent in 48 seconds [~ 577 test (71.85554171855541%) started, 226 in queue, 24 running]
Running Test rna_farfar_syn_chi_res
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_farfar_syn_chi_res/command.sh
Finished swa_rna_gagu_18_rebuild_bulge in 40 seconds [~ 578 test (71.98007471980075%) started, 225 in queue, 24 running]
Finished smallmover_resselector in 36 seconds [~ 578 test (71.98007471980075%) started, 225 in queue, 23 running]
Running Test mf_fixbb_sc
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mf_fixbb_sc/command.sh
Running Test make_rot_lib
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_rot_lib/command.sh
Finished mp_range_relax in 34 seconds [~ 580 test (72.2291407222914%) started, 223 in queue, 24 running]
Running Test grid_scores_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/grid_scores_features/command.sh
Finished broker in 59 seconds [~ 581 test (72.35367372353674%) started, 222 in queue, 24 running]
Finished rama_mutation_selector in 37 seconds [~ 581 test (72.35367372353674%) started, 222 in queue, 23 running]
Running Test density_denovo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_denovo/command.sh
Running Test carbohydrates
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/carbohydrates/command.sh
Finished swa_rna_gagu_10_prepend_and_ccd_close in 41 seconds [~ 583 test (72.6027397260274%) started, 220 in queue, 24 running]
Running Test swa_rna_gagu_11_append_and_ccd_close
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_11_append_and_ccd_close/command.sh
Finished genkic_ramaprepro_sampling in 37 seconds [~ 584 test (72.72727272727273%) started, 219 in queue, 24 running]
Running Test rna_denovo_base_pair_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_base_pair_setup/command.sh
Finished swm_protein_move_inside_coiledcoil_by_bond in 53 seconds [~ 585 test (72.85180572851806%) started, 218 in queue, 24 running]
Running Test mp_vis_emb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_vis_emb/command.sh
Finished repack_with_elec_dens in 46 seconds [~ 586 test (72.97633872976338%) started, 217 in queue, 24 running]
Running Test mp_score_jd2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_score_jd2/command.sh
Finished UnsatSelector in 37 seconds [~ 587 test (73.10087173100872%) started, 216 in queue, 24 running]
Running Test mp_mutate_repack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_mutate_repack/command.sh
Finished PeptideCyclizeMover in 39 seconds [~ 588 test (73.22540473225405%) started, 215 in queue, 24 running]
Running Test metal_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metal_setup/command.sh
Finished ddG_scan in 45 seconds [~ 589 test (73.34993773349937%) started, 214 in queue, 24 running]
Running Test helix_from_sequence
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helix_from_sequence/command.sh
Finished mp_vis_emb in 17 seconds [~ 590 test (73.47447073474471%) started, 213 in queue, 24 running]
Running Test hbnet_use_input_rot
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_use_input_rot/command.sh
Finished mp_score_jd2 in 17 seconds [~ 591 test (73.59900373599004%) started, 212 in queue, 24 running]
Running Test classic_relax_1a19
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/classic_relax_1a19/command.sh
Finished backrub in 180 seconds [~ 592 test (73.72353673723536%) started, 211 in queue, 24 running]
Running Test buried_area_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/buried_area_filter/command.sh
Finished mf_fixbb_sc in 33 seconds [~ 593 test (73.8480697384807%) started, 210 in queue, 24 running]
Running Test DARC_sampling_on_the_fly
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_sampling_on_the_fly/command.sh
Finished favor_native_residue in 91 seconds [~ 594 test (73.97260273972603%) started, 209 in queue, 24 running]
Running Test DARC_make_ray_files
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_make_ray_files/command.sh
Finished swm_protein_CCDmove in 46 seconds [~ 595 test (74.09713574097135%) started, 208 in queue, 24 running]
Running Test ConsensusLoopDesign
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ConsensusLoopDesign/command.sh
Finished swa_rna_gagu_23_append_and_kic_close in 43 seconds [~ 596 test (74.22166874221669%) started, 207 in queue, 24 running]
Running Test write_mol_file
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/write_mol_file/command.sh
Finished symmetric_docking in 50 seconds [~ 597 test (74.34620174346202%) started, 206 in queue, 24 running]
Running Test swa_rna_gagu_22_prepend_and_kic_close
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_22_prepend_and_kic_close/command.sh
Finished grid_scores_features in 41 seconds [~ 598 test (74.47073474470734%) started, 205 in queue, 24 running]
Running Test swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide/command.sh
Finished swa_rna_gagu_11_append_and_ccd_close in 38 seconds [~ 599 test (74.59526774595268%) started, 204 in queue, 24 running]
Running Test surface_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/surface_docking/command.sh
Finished rna_denovo_base_pair_setup in 40 seconds [~ 600 test (74.71980074719801%) started, 203 in queue, 24 running]
Running Test stored_residue_subset
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/stored_residue_subset/command.sh
Finished mp_mutate_repack in 26 seconds [~ 601 test (74.84433374844333%) started, 202 in queue, 24 running]
Running Test rosetta_scripts_hbond_options
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_hbond_options/command.sh
Finished min_pack_min in 82 seconds [~ 602 test (74.96886674968867%) started, 201 in queue, 24 running]
Running Test resource_database_locator
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/resource_database_locator/command.sh
Finished rna_farfar_syn_chi_res in 53 seconds [~ 603 test (75.093399750934%) started, 200 in queue, 24 running]
Running Test loop_creation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_creation/command.sh
Finished density_denovo in 46 seconds [~ 604 test (75.21793275217932%) started, 199 in queue, 24 running]
Running Test longest_continuous_polar_segment_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/longest_continuous_polar_segment_filter/command.sh
Finished DARC_make_ray_files in 17 seconds [~ 605 test (75.34246575342466%) started, 198 in queue, 24 running]
Running Test jscore
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jscore/command.sh
Finished DARC_sampling_on_the_fly in 20 seconds [~ 606 test (75.46699875466999%) started, 197 in queue, 24 running]
Running Test genkic_dihedral_copying
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_dihedral_copying/command.sh
Finished make_rot_lib in 56 seconds [~ 607 test (75.59153175591531%) started, 196 in queue, 24 running]
Running Test density_refine_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_refine_symm/command.sh
Finished make_symmdef_file in 88 seconds [~ 608 test (75.71606475716065%) started, 195 in queue, 24 running]
Running Test database_session_resource
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_session_resource/command.sh
Finished metal_setup in 36 seconds [~ 609 test (75.84059775840598%) started, 194 in queue, 24 running]
Running Test copy_rotamer_mover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/copy_rotamer_mover/command.sh
Finished carbohydrates in 56 seconds [~ 610 test (75.9651307596513%) started, 193 in queue, 24 running]
Running Test cluster
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster/command.sh
Finished buried_area_filter in 31 seconds [~ 611 test (76.08966376089664%) started, 192 in queue, 24 running]
Running Test broker_membrane
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/broker_membrane/command.sh
Finished helix_from_sequence in 37 seconds [~ 612 test (76.21419676214197%) started, 191 in queue, 24 running]
Running Test InterfaceDdG
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceDdG/command.sh
Finished write_mol_file in 38 seconds [~ 613 test (76.33872976338729%) started, 190 in queue, 24 running]
Running Test zinc_homodimer_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/zinc_homodimer_design/command.sh
Finished ConsensusLoopDesign in 40 seconds [~ 614 test (76.46326276463263%) started, 189 in queue, 24 running]
Running Test test_computed_saxs_spectrum
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_computed_saxs_spectrum/command.sh
Finished jscore in 22 seconds [~ 615 test (76.58779576587796%) started, 188 in queue, 24 running]
Running Test symmetry_data_resource
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetry_data_resource/command.sh
Finished cluster in 16 seconds [~ 616 test (76.71232876712328%) started, 187 in queue, 24 running]
Running Test mp_transform_optimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_transform_optimize/command.sh
Finished swa_rna_gagu_22_prepend_and_kic_close in 43 seconds [~ 617 test (76.83686176836862%) started, 186 in queue, 24 running]
Running Test make_and_perturb_bundle_multirepeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_and_perturb_bundle_multirepeat/command.sh
Finished longest_continuous_polar_segment_filter in 31 seconds [~ 618 test (76.96139476961395%) started, 185 in queue, 24 running]
Running Test gen_apo_grids
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/gen_apo_grids/command.sh
Finished stored_residue_subset in 35 seconds [~ 619 test (77.08592777085927%) started, 184 in queue, 24 running]
Running Test cluster_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster_filter/command.sh
Finished surface_docking in 40 seconds [~ 620 test (77.21046077210461%) started, 183 in queue, 24 running]
Running Test binselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/binselector/command.sh
Finished swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide in 45 seconds [~ 621 test (77.33499377334994%) started, 182 in queue, 24 running]
Finished genkic_dihedral_copying in 34 seconds [~ 621 test (77.33499377334994%) started, 182 in queue, 23 running]
Running Test UBQ_E2_thioester_two_ubiquitins
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_E2_thioester_two_ubiquitins/command.sh
Running Test abinitio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/abinitio/command.sh
Finished loop_creation in 38 seconds [~ 623 test (77.5840597758406%) started, 180 in queue, 24 running]
Running Test StrandHelixGeometryFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/StrandHelixGeometryFilter/command.sh
Finished copy_rotamer_mover in 30 seconds [~ 624 test (77.70859277708593%) started, 179 in queue, 24 running]
Running Test StrandCurvatureByLevels
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/StrandCurvatureByLevels/command.sh
Finished classic_relax_1a19 in 62 seconds [~ 625 test (77.83312577833125%) started, 178 in queue, 24 running]
Running Test HelixBendFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/HelixBendFilter/command.sh
Finished broker_membrane in 30 seconds [~ 626 test (77.95765877957659%) started, 177 in queue, 24 running]
Running Test zinc_homodimer_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/zinc_homodimer_setup/command.sh
Finished resource_database_locator in 43 seconds [~ 627 test (78.08219178082192%) started, 176 in queue, 24 running]
Running Test swa_rna_gagu_14_combine_long_loop_filtering
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_14_combine_long_loop_filtering/command.sh
Finished antibody_H3_camelid in 237 seconds [~ 628 test (78.20672478206725%) started, 175 in queue, 24 running]
Running Test swa_rna_gagu_12_helix_addition
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_12_helix_addition/command.sh
Finished database_session_resource in 39 seconds [~ 629 test (78.33125778331258%) started, 174 in queue, 24 running]
Running Test set_torsion
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/set_torsion/command.sh
Finished cluster_filter in 14 seconds [~ 630 test (78.4557907845579%) started, 173 in queue, 24 running]
Running Test rna_puzzle6_U75G76A77_on_thread1
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_puzzle6_U75G76A77_on_thread1/command.sh
Finished density_refine_symm in 42 seconds [~ 631 test (78.58032378580324%) started, 172 in queue, 24 running]
Running Test referencepose_mutateresidue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/referencepose_mutateresidue/command.sh
Finished hbnet_use_input_rot in 69 seconds [~ 632 test (78.70485678704857%) started, 171 in queue, 24 running]
Running Test recces_turner
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/recces_turner/command.sh
Finished swa_rna_gagu_14_combine_long_loop_filtering in 6 seconds [~ 633 test (78.8293897882939%) started, 170 in queue, 24 running]
Running Test pocket_measure
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pocket_measure/command.sh
Finished mp_transform_optimize in 28 seconds [~ 634 test (78.95392278953923%) started, 169 in queue, 24 running]
Running Test phiselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phiselector/command.sh
Finished rosetta_scripts_hbond_options in 58 seconds [~ 635 test (79.07845579078456%) started, 168 in queue, 24 running]
Running Test ncaa_fixbb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ncaa_fixbb/command.sh
Finished make_and_perturb_bundle_multirepeat in 29 seconds [~ 636 test (79.20298879202988%) started, 167 in queue, 24 running]
Running Test mp_dock_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock_setup/command.sh
Finished symmetry_data_resource in 35 seconds [~ 637 test (79.32752179327522%) started, 166 in queue, 24 running]
Finished binselector in 26 seconds [~ 637 test (79.32752179327522%) started, 166 in queue, 23 running]
Running Test helical_bundle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle/command.sh
Running Test genkic_bin_setting
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_setting/command.sh
Finished gen_apo_grids in 29 seconds [~ 639 test (79.57658779576587%) started, 164 in queue, 24 running]
Running Test features_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_pdb/command.sh
Finished InterfaceDdG in 52 seconds [~ 640 test (79.70112079701121%) started, 163 in queue, 24 running]
Running Test cst_info
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cst_info/command.sh
Finished test_computed_saxs_spectrum in 43 seconds [~ 641 test (79.82565379825654%) started, 162 in queue, 24 running]
Running Test binselector_probins
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/binselector_probins/command.sh
Finished zinc_homodimer_setup in 27 seconds [~ 642 test (79.95018679950186%) started, 161 in queue, 24 running]
Running Test backbonegridsampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backbonegridsampler/command.sh
Finished StrandHelixGeometryFilter in 37 seconds [~ 643 test (80.0747198007472%) started, 160 in queue, 24 running]
Running Test add_job_pair_data
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/add_job_pair_data/command.sh
Finished pocket_measure in 25 seconds [~ 644 test (80.19925280199253%) started, 159 in queue, 24 running]
Running Test SecondaryStructureFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SecondaryStructureFilter/command.sh
Finished StrandCurvatureByLevels in 36 seconds [~ 645 test (80.32378580323785%) started, 158 in queue, 24 running]
Running Test OversaturatedHbondAcceptorFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/OversaturatedHbondAcceptorFilter/command.sh
Finished abinitio in 39 seconds [~ 646 test (80.4483188044832%) started, 157 in queue, 24 running]
Running Test MutateResidue_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/MutateResidue_selector/command.sh
Finished set_torsion in 31 seconds [~ 647 test (80.57285180572852%) started, 156 in queue, 24 running]
Running Test LoopLengthChange
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LoopLengthChange/command.sh
Finished HelixBendFilter in 36 seconds [~ 648 test (80.69738480697384%) started, 155 in queue, 24 running]
Running Test InterfaceAnalyzer_resfile
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_resfile/command.sh
Finished referencepose_mutateresidue in 30 seconds [~ 649 test (80.82191780821918%) started, 154 in queue, 24 running]
Running Test InterfaceAnalyzer_bothpack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_bothpack/command.sh
Finished rna_puzzle6_U75G76A77_on_thread1 in 31 seconds [~ 650 test (80.94645080946451%) started, 153 in queue, 24 running]
Running Test FilterReportAsPoseExtraScoresMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FilterReportAsPoseExtraScoresMover/command.sh
Finished swa_rna_gagu_12_helix_addition in 34 seconds [~ 651 test (81.07098381070983%) started, 152 in queue, 24 running]
Running Test unfolded_state_energy_calc
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/unfolded_state_energy_calc/command.sh
Finished docking_ensemble_prepack in 359 seconds [~ 652 test (81.19551681195517%) started, 151 in queue, 24 running]
Running Test real_virt_mover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/real_virt_mover/command.sh
Finished zinc_homodimer_design in 59 seconds [~ 653 test (81.3200498132005%) started, 150 in queue, 24 running]
Running Test pwsho
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pwsho/command.sh
Finished phiselector in 31 seconds [~ 654 test (81.44458281444582%) started, 149 in queue, 24 running]
Running Test mp_interface_statistics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_interface_statistics/command.sh
Finished recces_turner in 37 seconds [~ 655 test (81.56911581569116%) started, 148 in queue, 24 running]
Running Test mp_dock_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock_prepack/command.sh
Finished mp_dock_setup in 28 seconds [~ 656 test (81.69364881693649%) started, 147 in queue, 24 running]
Running Test hbondstoresidue_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbondstoresidue_selector/command.sh
Finished helical_bundle in 30 seconds [~ 657 test (81.81818181818181%) started, 146 in queue, 24 running]
Running Test genkic_bin_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_sampling/command.sh
Finished genkic_bin_setting in 30 seconds [~ 658 test (81.94271481942715%) started, 145 in queue, 24 running]
Running Test PeptideStubMover_prependRepeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PeptideStubMover_prependRepeat/command.sh
Finished binselector_probins in 32 seconds [~ 659 test (82.06724782067248%) started, 144 in queue, 24 running]
Finished backbonegridsampler in 32 seconds [~ 659 test (82.06724782067248%) started, 144 in queue, 23 running]
Running Test ModifyVariantTypeMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ModifyVariantTypeMover/command.sh
Running Test InterfaceAnalyzer_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_prepack/command.sh
Finished features_pdb in 41 seconds [~ 661 test (82.31631382316314%) started, 142 in queue, 24 running]
Running Test FlipChirality
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FlipChirality/command.sh
Finished mp_interface_statistics in 17 seconds [~ 662 test (82.44084682440847%) started, 141 in queue, 24 running]
Running Test AddConstraintsToCurrentConformationMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AddConstraintsToCurrentConformationMover/command.sh
Finished cst_info in 36 seconds [~ 663 test (82.56537982565379%) started, 140 in queue, 24 running]
Finished mp_dock_prepack in 17 seconds [~ 663 test (82.56537982565379%) started, 140 in queue, 23 running]
Running Test vancomycin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/vancomycin/command.sh
Running Test swa_rna_gagu_03_append_to_silent
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_03_append_to_silent/command.sh
Finished pwsho in 23 seconds [~ 665 test (82.81444582814446%) started, 138 in queue, 24 running]
Running Test silent2frag
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/silent2frag/command.sh
Finished unfolded_state_energy_calc in 28 seconds [~ 666 test (82.93897882938978%) started, 137 in queue, 24 running]
Running Test rb_recces
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rb_recces/command.sh
Finished InterfaceAnalyzer_resfile in 30 seconds [~ 667 test (83.06351183063512%) started, 136 in queue, 24 running]
Running Test mpi_multistate_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mpi_multistate_design/command.sh
Finished InterfaceAnalyzer_bothpack in 30 seconds [~ 668 test (83.18804483188045%) started, 135 in queue, 24 running]
Running Test assemble_domains_jd2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/assemble_domains_jd2/command.sh
Finished UBQ_E2_thioester_two_ubiquitins in 72 seconds [~ 669 test (83.31257783312577%) started, 134 in queue, 24 running]
Running Test antibody_numbering_converter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_numbering_converter/command.sh
Finished add_job_pair_data in 36 seconds [~ 670 test (83.43711083437111%) started, 133 in queue, 24 running]
Running Test site_constraint
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/site_constraint/command.sh
Finished seed_ensemble_JD2_JI in 168 seconds [~ 671 test (83.56164383561644%) started, 132 in queue, 24 running]
Running Test rna_farfar_noncanonical_hairpin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_farfar_noncanonical_hairpin/command.sh
Finished MutateResidue_selector in 36 seconds [~ 672 test (83.68617683686176%) started, 131 in queue, 24 running]
Finished LoopLengthChange in 35 seconds [~ 672 test (83.68617683686176%) started, 131 in queue, 23 running]
Running Test r_pdb2top
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/r_pdb2top/command.sh
Running Test pepspec_anchor_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pepspec_anchor_dock/command.sh
Finished SecondaryStructureFilter in 39 seconds [~ 674 test (83.93524283935243%) started, 129 in queue, 24 running]
Running Test identify_cdr_clusters
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/identify_cdr_clusters/command.sh
Finished FilterReportAsPoseExtraScoresMover in 35 seconds [~ 675 test (84.05977584059775%) started, 128 in queue, 24 running]
Finished silent2frag in 8 seconds [~ 675 test (84.05977584059775%) started, 128 in queue, 23 running]
Running Test fragment_picker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fragment_picker/command.sh
Running Test phosphonate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phosphonate/command.sh
Finished OversaturatedHbondAcceptorFilter in 38 seconds [~ 677 test (84.30884184308842%) started, 126 in queue, 24 running]
Running Test metalloprotein_broker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metalloprotein_broker/command.sh
Finished hbondstoresidue_selector in 32 seconds [~ 678 test (84.43337484433376%) started, 125 in queue, 24 running]
Running Test include_cc_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/include_cc_check/command.sh
Finished r_pdb2top in 7 seconds [~ 679 test (84.55790784557908%) started, 124 in queue, 24 running]
Running Test docking_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_prepack/command.sh
Finished real_virt_mover in 38 seconds [~ 680 test (84.6824408468244%) started, 123 in queue, 24 running]
Running Test InterfaceAnalyzer_tracer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_tracer/command.sh
Finished include_cc_check in 0 seconds [~ 681 test (84.80697384806975%) started, 122 in queue, 24 running]
Running Test InterfaceAnalyzer_allscores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_allscores/command.sh
Finished site_constraint in 11 seconds [~ 682 test (84.93150684931507%) started, 121 in queue, 24 running]
Running Test InterfaceAnalyzer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer/command.sh
Finished genkic_bin_sampling in 32 seconds [~ 683 test (85.0560398505604%) started, 120 in queue, 24 running]
Running Test swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump/command.sh
Finished PeptideStubMover_prependRepeat in 34 seconds [~ 684 test (85.18057285180574%) started, 119 in queue, 24 running]
Running Test swa_rna_gagu_17_append_floating_base
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_17_append_floating_base/command.sh
Finished InterfaceAnalyzer_prepack in 26 seconds [~ 685 test (85.30510585305106%) started, 118 in queue, 24 running]
Running Test swa_rna_gagu_08_append_dinucleotide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_08_append_dinucleotide/command.sh
Finished metalloprotein_broker in 13 seconds [~ 686 test (85.42963885429639%) started, 117 in queue, 24 running]
Running Test swa_rna_gagu_06_append_to_3primeterminus
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_06_append_to_3primeterminus/command.sh
Finished swa_rna_gagu_03_append_to_silent in 26 seconds [~ 687 test (85.55417185554172%) started, 116 in queue, 24 running]
Running Test swa_rna_gagu_05_prepend_to_5primeterminus
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_05_prepend_to_5primeterminus/command.sh
Finished antibody_numbering_converter in 20 seconds [~ 688 test (85.67870485678705%) started, 115 in queue, 24 running]
Running Test swa_rna_gagu_02_prepend
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_02_prepend/command.sh
Finished ModifyVariantTypeMover in 29 seconds [~ 689 test (85.80323785803238%) started, 114 in queue, 24 running]
Running Test swa_rna_gagu_01_append
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_01_append/command.sh
Finished fragment_picker in 17 seconds [~ 690 test (85.92777085927771%) started, 113 in queue, 24 running]
Running Test struc_set_fragment_picker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/struc_set_fragment_picker/command.sh
Finished peptiderive in 625 seconds [~ 691 test (86.05230386052304%) started, 112 in queue, 24 running]
Running Test rna_helix
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_helix/command.sh
Finished phosphonate in 19 seconds [~ 692 test (86.17683686176836%) started, 111 in queue, 24 running]
Running Test rna_denovo_grid_vdw
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_grid_vdw/command.sh
Finished pepspec_anchor_dock in 23 seconds [~ 693 test (86.3013698630137%) started, 110 in queue, 24 running]
Running Test hotspot_stub_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hotspot_stub_constraints/command.sh
Finished identify_cdr_clusters in 21 seconds [~ 694 test (86.42590286425903%) started, 109 in queue, 24 running]
Running Test glycan_clash_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_clash_check/command.sh
Finished assemble_domains_jd2 in 28 seconds [~ 695 test (86.55043586550435%) started, 108 in queue, 24 running]
Running Test geometric_solvation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/geometric_solvation/command.sh
Finished AddConstraintsToCurrentConformationMover in 34 seconds [~ 696 test (86.6749688667497%) started, 107 in queue, 24 running]
Running Test ProQ
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ProQ/command.sh
Finished rb_recces in 31 seconds [~ 697 test (86.79950186799502%) started, 106 in queue, 24 running]
Running Test swm_rna_move_align_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_move_align_dock/command.sh
Finished FlipChirality in 36 seconds [~ 698 test (86.92403486924034%) started, 105 in queue, 24 running]
Running Test swa_rna_gagu_20_append_floating_base_by_jump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_20_append_floating_base_by_jump/command.sh
Finished InterfaceAnalyzer_tracer in 22 seconds [~ 699 test (87.04856787048568%) started, 104 in queue, 24 running]
Running Test swa_rna_gagu_19_prepend_floating_base_by_jump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_19_prepend_floating_base_by_jump/command.sh
Finished InterfaceAnalyzer_allscores in 22 seconds [~ 700 test (87.17310087173101%) started, 103 in queue, 24 running]
Finished swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump in 19 seconds [~ 700 test (87.17310087173101%) started, 103 in queue, 23 running]
Running Test swa_rna_gagu_07_prepend_dinucleotide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_07_prepend_dinucleotide/command.sh
Running Test sequence_tolerance
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_tolerance/command.sh
Finished mpi_multistate_design in 34 seconds [~ 702 test (87.42216687422167%) started, 101 in queue, 24 running]
Running Test score_jd2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score_jd2/command.sh
Finished swa_rna_gagu_08_append_dinucleotide in 20 seconds [~ 703 test (87.546699875467%) started, 100 in queue, 24 running]
Running Test orbitals
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/orbitals/command.sh
Finished swa_rna_gagu_17_append_floating_base in 23 seconds [~ 704 test (87.67123287671232%) started, 99 in queue, 24 running]
Running Test mp_transform
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_transform/command.sh
Finished swa_rna_gagu_06_append_to_3primeterminus in 20 seconds [~ 705 test (87.79576587795766%) started, 98 in queue, 24 running]
Running Test fragmentpicker_integration_demo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fragmentpicker_integration_demo/command.sh
Finished glycan_clash_check in 13 seconds [~ 706 test (87.92029887920299%) started, 97 in queue, 24 running]
Running Test fold_and_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fold_and_dock/command.sh
Finished swa_rna_gagu_05_prepend_to_5primeterminus in 20 seconds [~ 707 test (88.04483188044831%) started, 96 in queue, 24 running]
Finished swa_rna_gagu_02_prepend in 20 seconds [~ 707 test (88.04483188044831%) started, 96 in queue, 23 running]
Running Test extract_atomtree_diffs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/extract_atomtree_diffs/command.sh
Running Test docking_low_res
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_low_res/command.sh
Finished struc_set_fragment_picker in 18 seconds [~ 709 test (88.29389788293898%) started, 94 in queue, 24 running]
Running Test swm_protein_preminimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_preminimize/command.sh
Finished vancomycin in 48 seconds [~ 710 test (88.4184308841843%) started, 93 in queue, 24 running]
Running Test swm_protein_from_scratch
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_from_scratch/command.sh
Finished swa_rna_gagu_01_append in 21 seconds [~ 711 test (88.54296388542964%) started, 92 in queue, 24 running]
Running Test swa_rna_loop_clusterer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_loop_clusterer/command.sh
Finished docking_prepack in 32 seconds [~ 712 test (88.66749688667497%) started, 91 in queue, 24 running]
Running Test shobuns
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/shobuns/command.sh
Finished rna_denovo_grid_vdw in 19 seconds [~ 713 test (88.7920298879203%) started, 90 in queue, 24 running]
Running Test rna_ribosome_tether
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_ribosome_tether/command.sh
Finished geometric_solvation in 17 seconds [~ 714 test (88.91656288916563%) started, 89 in queue, 24 running]
Running Test rna_minimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_minimize/command.sh
Finished ProQ in 17 seconds [~ 715 test (89.04109589041096%) started, 88 in queue, 24 running]
Running Test rna_denovo_bps_helix_ends
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_bps_helix_ends/command.sh
Finished rna_helix in 23 seconds [~ 716 test (89.16562889165628%) started, 87 in queue, 24 running]
Running Test rna_denovo_bps_fixed_ends
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_bps_fixed_ends/command.sh
Finished hotspot_stub_constraints in 21 seconds [~ 717 test (89.29016189290162%) started, 86 in queue, 24 running]
Running Test pna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pna/command.sh
Finished swa_rna_loop_clusterer in 5 seconds [~ 718 test (89.41469489414695%) started, 85 in queue, 24 running]
Running Test per_residue_energies
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/per_residue_energies/command.sh
Finished swa_rna_gagu_20_append_floating_base_by_jump in 19 seconds [~ 719 test (89.53922789539227%) started, 84 in queue, 24 running]
Running Test match_1c2t
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_1c2t/command.sh
Finished swa_rna_gagu_19_prepend_floating_base_by_jump in 19 seconds [~ 720 test (89.66376089663761%) started, 83 in queue, 24 running]
Running Test jrelax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jrelax/command.sh
Finished swa_rna_gagu_07_prepend_dinucleotide in 19 seconds [~ 721 test (89.78829389788294%) started, 82 in queue, 24 running]
Finished fragmentpicker_integration_demo in 12 seconds [~ 721 test (89.78829389788294%) started, 82 in queue, 23 running]
Running Test ig_dump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ig_dump/command.sh
Running Test erraser_minimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/erraser_minimize/command.sh
Finished swm_rna_move_align_dock in 24 seconds [~ 723 test (90.0373599003736%) started, 80 in queue, 24 running]
Running Test density_tools
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_tools/command.sh
Finished sequence_tolerance in 21 seconds [~ 724 test (90.16189290161893%) started, 79 in queue, 24 running]
Running Test database_jd2_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_jd2_io/command.sh
Finished mp_transform in 15 seconds [~ 725 test (90.28642590286425%) started, 78 in queue, 24 running]
Running Test database_jd2_compact_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_jd2_compact_io/command.sh
Finished fold_and_dock in 15 seconds [~ 726 test (90.41095890410959%) started, 77 in queue, 24 running]
Running Test c-term_conjugation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/c-term_conjugation/command.sh
Finished shobuns in 15 seconds [~ 727 test (90.53549190535492%) started, 76 in queue, 24 running]
Running Test angle_recovery_stats
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/angle_recovery_stats/command.sh
Finished swm_protein_preminimize in 17 seconds [~ 728 test (90.66002490660026%) started, 75 in queue, 24 running]
Running Test swa_rna_loop_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_loop_sampler/command.sh
Finished extract_atomtree_diffs in 18 seconds [~ 729 test (90.78455790784558%) started, 74 in queue, 24 running]
Running Test mg_modeler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mg_modeler/command.sh
Finished rna_denovo_bps_helix_ends in 13 seconds [~ 730 test (90.9090909090909%) started, 73 in queue, 24 running]
Running Test gen_lig_grids
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/gen_lig_grids/command.sh
Finished rna_ribosome_tether in 15 seconds [~ 731 test (91.03362391033625%) started, 72 in queue, 24 running]
Running Test distances
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/distances/command.sh
Finished orbitals in 22 seconds [~ 732 test (91.15815691158157%) started, 71 in queue, 24 running]
Running Test cs_rosetta_rna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cs_rosetta_rna/command.sh
Finished rna_denovo_bps_fixed_ends in 15 seconds [~ 733 test (91.2826899128269%) started, 70 in queue, 24 running]
Running Test swm_rna_move_two_strands
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_move_two_strands/command.sh
Finished score_jd2 in 29 seconds [~ 734 test (91.40722291407224%) started, 69 in queue, 24 running]
Running Test super_aln
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/super_aln/command.sh
Finished docking_low_res in 23 seconds [~ 735 test (91.53175591531756%) started, 68 in queue, 24 running]
Running Test rotamer_recovery_compare_two_structures
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rotamer_recovery_compare_two_structures/command.sh
Finished per_residue_energies in 16 seconds [~ 736 test (91.65628891656289%) started, 67 in queue, 24 running]
Finished angle_recovery_stats in 6 seconds [~ 736 test (91.65628891656289%) started, 67 in queue, 23 running]
Running Test pH_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pH_mode/command.sh
Running Test header_using_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/header_using_check/command.sh
Finished header_using_check in 0 seconds [~ 738 test (91.90535491905355%) started, 65 in queue, 24 running]
Running Test fix_alignment_to_match_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fix_alignment_to_match_pdb/command.sh
Finished match_1c2t in 18 seconds [~ 739 test (92.02988792029888%) started, 64 in queue, 24 running]
Finished jrelax in 15 seconds [~ 739 test (92.02988792029888%) started, 64 in queue, 23 running]
Running Test sweep_respair_energies
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sweep_respair_energies/command.sh
Running Test docking_local_refine_min
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_local_refine_min/command.sh
grep: full_minimize_temp_1.out: No such file or directory
Finished erraser_minimize in 16 seconds [~ 741 test (92.27895392278954%) started, 62 in queue, 24 running]
Running Test swa_rna_gagu_04_clustering
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_04_clustering/command.sh
Finished c-term_conjugation in 12 seconds [~ 742 test (92.40348692403487%) started, 61 in queue, 24 running]
Running Test select_best_unique_ligand_poses
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/select_best_unique_ligand_poses/command.sh
Finished ig_dump in 16 seconds [~ 743 test (92.5280199252802%) started, 60 in queue, 24 running]
Running Test pocket_suggest_targets
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pocket_suggest_targets/command.sh
Finished swm_protein_from_scratch in 27 seconds [~ 744 test (92.65255292652553%) started, 59 in queue, 24 running]
Running Test mp_loadtime
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_loadtime/command.sh
Finished rna_minimize in 24 seconds [~ 745 test (92.77708592777086%) started, 58 in queue, 24 running]
Running Test mg_modeler_lores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mg_modeler_lores/command.sh
Finished super_aln in 7 seconds [~ 746 test (92.9016189290162%) started, 57 in queue, 24 running]
Running Test measure_lcaa_radii
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/measure_lcaa_radii/command.sh
Finished density_tools in 17 seconds [~ 747 test (93.02615193026152%) started, 56 in queue, 24 running]
Running Test contactMap
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/contactMap/command.sh
Finished ncaa_fixbb in 126 seconds [~ 748 test (93.15068493150685%) started, 55 in queue, 24 running]
Running Test constel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/constel/command.sh
Finished swa_rna_loop_sampler in 15 seconds [~ 749 test (93.27521793275218%) started, 54 in queue, 24 running]
Running Test buried_unsat_kinemage
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/buried_unsat_kinemage/command.sh
Finished gen_lig_grids in 15 seconds [~ 750 test (93.39975093399751%) started, 53 in queue, 24 running]
Finished swa_rna_gagu_04_clustering in 5 seconds [~ 750 test (93.39975093399751%) started, 53 in queue, 23 running]
Running Test RescorePDDF
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RescorePDDF/command.sh
Running Test template_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/template_features/command.sh
Finished pH_mode in 10 seconds [~ 752 test (93.64881693648817%) started, 51 in queue, 24 running]
Running Test noe_assignment
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/noe_assignment/command.sh
Finished distances in 15 seconds [~ 753 test (93.7733499377335%) started, 50 in queue, 24 running]
Running Test motif_extraction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/motif_extraction/command.sh
Finished cs_rosetta_rna in 14 seconds [~ 754 test (93.89788293897882%) started, 49 in queue, 24 running]
Running Test cstfile_to_theozyme_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cstfile_to_theozyme_pdb/command.sh
Finished mg_modeler in 17 seconds [~ 755 test (94.02241594022416%) started, 48 in queue, 24 running]
Finished select_best_unique_ligand_poses in 7 seconds [~ 755 test (94.02241594022416%) started, 48 in queue, 23 running]
Running Test rna_screen_phosphates
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_screen_phosphates/command.sh
Running Test rna_score
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_score/command.sh
Finished mp_loadtime in 7 seconds [~ 757 test (94.27148194271481%) started, 46 in queue, 24 running]
Running Test nucleobase_sample_around
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/nucleobase_sample_around/command.sh
Finished swm_rna_move_two_strands in 15 seconds [~ 758 test (94.39601494396015%) started, 45 in queue, 24 running]
Running Test fit_helixparams_rms
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams_rms/command.sh
Finished InterfaceAnalyzer in 66 seconds [~ 759 test (94.52054794520548%) started, 44 in queue, 24 running]
Finished contactMap in 6 seconds [~ 759 test (94.52054794520548%) started, 44 in queue, 23 running]
Running Test cluster_calibur
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster_calibur/command.sh
Running Test DARC_shapeonly
ulimit -t 3600 && bash /home/benchmark/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 [~ 761 test (94.76961394769614%) started, 42 in queue, 24 running]
Running Test test_idealize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_idealize/command.sh
Finished rotamer_recovery_compare_two_structures in 15 seconds [~ 762 test (94.89414694894147%) started, 41 in queue, 24 running]
Running Test rna_minimize_6D_loop_close
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_minimize_6D_loop_close/command.sh
Finished sweep_respair_energies in 12 seconds [~ 763 test (95.0186799501868%) started, 40 in queue, 24 running]
Running Test report_hbonds_for_plugin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/report_hbonds_for_plugin/command.sh
Finished fix_alignment_to_match_pdb in 15 seconds [~ 764 test (95.14321295143213%) started, 39 in queue, 24 running]
Running Test per_residue_sc_sasa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/per_residue_sc_sasa/command.sh
Finished template_features in 6 seconds [~ 765 test (95.26774595267746%) started, 38 in queue, 24 running]
Running Test oop_create
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oop_create/command.sh
Finished cstfile_to_theozyme_pdb in 7 seconds [~ 766 test (95.39227895392278%) started, 37 in queue, 24 running]
Running Test minimize_6Dloopclose
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/minimize_6Dloopclose/command.sh
Finished pocket_suggest_targets in 15 seconds [~ 767 test (95.51681195516812%) started, 36 in queue, 24 running]
Running Test ld_converter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ld_converter/command.sh
Finished mg_modeler_lores in 15 seconds [~ 768 test (95.64134495641345%) started, 35 in queue, 24 running]
Running Test features_database_schema
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_database_schema/command.sh
Finished docking_local_refine_min in 17 seconds [~ 769 test (95.76587795765877%) started, 34 in queue, 24 running]
Running Test centroid_disulfide_scores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/centroid_disulfide_scores/command.sh
Finished motif_extraction in 10 seconds [~ 770 test (95.89041095890411%) started, 33 in queue, 24 running]
Running Test DARC_electrostatics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_electrostatics/command.sh
Finished DARC_shapeonly in 7 seconds [~ 771 test (96.01494396014944%) started, 32 in queue, 24 running]
Finished rna_minimize_6D_loop_close in 6 seconds [~ 771 test (96.01494396014944%) started, 32 in queue, 23 running]
Running Test rna_suitename
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_suitename/command.sh
Running Test rna_add_WC_stats
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_add_WC_stats/command.sh
Finished report_hbonds_for_plugin in 5 seconds [~ 773 test (96.2640099626401%) started, 30 in queue, 24 running]
Running Test rings
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rings/command.sh
Finished noe_assignment in 11 seconds [~ 774 test (96.38854296388543%) started, 29 in queue, 24 running]
Running Test ralford_dump_rotamers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ralford_dump_rotamers/command.sh
Finished RescorePDDF in 12 seconds [~ 775 test (96.51307596513075%) started, 28 in queue, 24 running]
Finished test_idealize in 7 seconds [~ 775 test (96.51307596513075%) started, 28 in queue, 23 running]
Running Test mp_span_from_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_span_from_pdb/command.sh
Running Test make_exemplar
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_exemplar/command.sh
Finished rna_screen_phosphates in 10 seconds [~ 777 test (96.76214196762142%) started, 26 in queue, 24 running]
Finished nucleobase_sample_around in 10 seconds [~ 777 test (96.76214196762142%) started, 26 in queue, 23 running]
Running Test loop_hash
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_hash/command.sh
Running Test fit_helixparams_a3b
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams_a3b/command.sh
Finished measure_lcaa_radii in 17 seconds [~ 779 test (97.01120797011208%) started, 24 in queue, 24 running]
Finished per_residue_sc_sasa in 6 seconds [~ 779 test (97.01120797011208%) started, 24 in queue, 23 running]
Running Test calculate_sasa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/calculate_sasa/command.sh
Running Test code_template_tests_src
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_src/command.sh
Finished constel in 15 seconds [~ 781 test (97.26027397260275%) started, 22 in queue, 24 running]
Running Test CCD_loop_closure
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/CCD_loop_closure/command.sh
Finished fit_helixparams_rms in 10 seconds [~ 782 test (97.38480697384807%) started, 21 in queue, 24 running]
Running Test test_d_l_readin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_d_l_readin/command.sh
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 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_src/command.sh
*** Test code_template_tests_src did not run! Check your --mode flag and paths. [2025-02-05 15:03:19.013688]
Finished minimize_6Dloopclose in 6 seconds [~ 783 test (97.5093399750934%) started, 20 in queue, 24 running]
Finished code_template_tests_src in 2 seconds [~ 783 test (97.5093399750934%) started, 20 in queue, 23 running]
Running Test rna_cluster
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_cluster/command.sh
Running Test r_rmsf
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/r_rmsf/command.sh
Finished buried_unsat_kinemage in 15 seconds [~ 785 test (97.75840597758406%) started, 18 in queue, 24 running]
Running Test number_of_residuetypes
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/number_of_residuetypes/command.sh
Finished mp_span_from_pdb in 3 seconds [~ 786 test (97.88293897882939%) started, 17 in queue, 24 running]
Finished loop_hash in 3 seconds [~ 786 test (97.88293897882939%) started, 17 in queue, 23 running]
Running Test non-canonical_connectivities
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/non-canonical_connectivities/command.sh
Running Test fit_helixparams
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams/command.sh
Finished rna_score in 14 seconds [~ 788 test (98.13200498132005%) started, 15 in queue, 24 running]
Running Test combine_silent
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/combine_silent/command.sh
Finished oop_create in 9 seconds [~ 789 test (98.25653798256538%) started, 14 in queue, 24 running]
Finished rna_suitename in 5 seconds [~ 789 test (98.25653798256538%) started, 14 in queue, 23 running]
Running Test BuildPeptide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/BuildPeptide/command.sh
Running Test score_aln
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score_aln/command.sh
Finished rna_add_WC_stats in 5 seconds [~ 791 test (98.50560398505604%) started, 12 in queue, 24 running]
Running Test rosetta_scripts_info
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_info/command.sh
Finished rna_farfar_noncanonical_hairpin in 89 seconds [~ 792 test (98.63013698630137%) started, 11 in queue, 24 running]
Running Test mp_quick_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_quick_relax/command.sh
Finished centroid_disulfide_scores in 6 seconds [~ 793 test (98.7546699875467%) started, 10 in queue, 24 running]
Finished score_aln in 0 seconds [~ 793 test (98.7546699875467%) started, 10 in queue, 23 running]
Finished mp_quick_relax in 0 seconds [~ 793 test (98.7546699875467%) started, 10 in queue, 22 running]
Running Test features_scientific_benchmark
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_scientific_benchmark/command.sh
Running Test hierarchical_clustering
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hierarchical_clustering/command.sh
Running Test features_postgres
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_postgres/command.sh
Finished fit_helixparams_a3b in 4 seconds [~ 796 test (99.1282689912827%) started, 7 in queue, 24 running]
Finished features_scientific_benchmark in 0 seconds [~ 796 test (99.1282689912827%) started, 7 in queue, 23 running]
Finished features_postgres in 0 seconds [~ 796 test (99.1282689912827%) started, 7 in queue, 22 running]
Running Test extract_pdbs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/extract_pdbs/command.sh
Running Test crossaln
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crossaln/command.sh
Running Test code_template_tests_unit
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_unit/command.sh
Finished DARC_electrostatics in 6 seconds [~ 799 test (99.50186799501869%) started, 4 in queue, 24 running]
Finished ralford_dump_rotamers in 5 seconds [~ 799 test (99.50186799501869%) started, 4 in queue, 23 running]
Finished code_template_tests_unit in 0 seconds [~ 799 test (99.50186799501869%) started, 4 in queue, 22 running]
Running Test code_template_tests_app
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_app/command.sh
Running Test central_class_modification
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/central_class_modification/command.sh
Running Test Werror_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/Werror_check/command.sh
Finished hierarchical_clustering in 0 seconds [~ 802 test (99.87546699875467%) started, 1 in queue, 24 running]
Finished extract_pdbs in 0 seconds [~ 802 test (99.87546699875467%) started, 1 in queue, 23 running]
Finished central_class_modification in 0 seconds [~ 802 test (99.87546699875467%) started, 1 in queue, 22 running]
Running Test RescoreSAXS
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RescoreSAXS/command.sh
Running Test HOW_TO_MAKE_TESTS
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/HOW_TO_MAKE_TESTS/command.sh
Finished calculate_sasa in 5 seconds [~ 803 test (100.0%) started, 0 in queue, 22 running]
Finished crossaln in 0 seconds [~ 803 test (100.0%) started, 0 in queue, 21 running]
Finished RescoreSAXS in 0 seconds [~ 803 test (100.0%) started, 0 in queue, 20 running]
Finished HOW_TO_MAKE_TESTS in 0 seconds [~ 803 test (100.0%) started, 0 in queue, 19 running]
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 database_jd2_io in 38 seconds [~ 803 test (100.0%) started, 0 in queue, 18 running]
Finished combine_silent in 2 seconds [~ 803 test (100.0%) started, 0 in queue, 17 running]
Finished code_template_tests_app in 0 seconds [~ 803 test (100.0%) started, 0 in queue, 16 running]
Finished Werror_check in 0 seconds [~ 803 test (100.0%) started, 0 in queue, 15 running]
Finished fit_helixparams in 3 seconds [~ 803 test (100.0%) started, 0 in queue, 14 running]
Finished rings in 7 seconds [~ 803 test (100.0%) started, 0 in queue, 13 running]
Finished test_d_l_readin in 5 seconds [~ 803 test (100.0%) started, 0 in queue, 12 running]
Finished database_jd2_compact_io in 38 seconds [~ 803 test (100.0%) started, 0 in queue, 11 running]
Finished ld_converter in 9 seconds [~ 803 test (100.0%) started, 0 in queue, 10 running]
Finished rna_cluster in 4 seconds [~ 803 test (100.0%) started, 0 in queue, 9 running]
Finished r_rmsf in 4 seconds [~ 803 test (100.0%) started, 0 in queue, 8 running]
Finished number_of_residuetypes in 4 seconds [~ 803 test (100.0%) started, 0 in queue, 7 running]
Finished CCD_loop_closure in 7 seconds [~ 803 test (100.0%) started, 0 in queue, 6 running]
Finished BuildPeptide in 4 seconds [~ 803 test (100.0%) started, 0 in queue, 5 running]
Finished make_exemplar in 9 seconds [~ 803 test (100.0%) started, 0 in queue, 4 running]
Finished rosetta_scripts_info in 8 seconds [~ 803 test (100.0%) started, 0 in queue, 3 running]
Finished non-canonical_connectivities in 10 seconds [~ 803 test (100.0%) started, 0 in queue, 2 running]
Finished pna in 62 seconds [~ 803 test (100.0%) started, 0 in queue, 1 running]
Finished features_database_schema in 32 seconds [~ 803 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
──────────────── 'takeshi' comparing commits:20649 linux.clang.integration.release_debug_no_symbols test_id=850558 vs. main:62139 previous_test_id=846068 ────────────────
{
"compared_with_test": {
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"name": "integration.release_debug_no_symbols",
"platform": {
"compiler": "clang",
"extras": [],
"os": "linux"
},
"platform_as_string": "linux.clang",
"revision": {
"branch": "main",
"revision_id": 62139
},
"state": "failed",
"test_id": 846068
},
"summary": {
"failed": 5,
"failed_tests": [
"database_md5",
"crosslinkermover_lanthionine",
"code_template_tests_src",
"crosslinkermover_methyllanthionine",
"simple_cycpep_predict_lanthionine"
],
"total": 803
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"AlignPDBInfoToSequences": {
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"AlterSpecDisruption": {
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"AnchorFinder": {
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"AnchoredDesign": {
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"AnchoredPDBCreator": {
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"BFactorSelector": {
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"BuildPeptide": {
"log": "",
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"CCD_loop_closure": {
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"CCS_PARCS": {
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"ConsensusLoopDesign": {
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"ContactMolecularSurface": {
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"DARC_electrostatics": {
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"DARC_make_ray_files": {
"log": "",
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"DARC_sampling_on_the_fly": {
"log": "",
"state": "passed"
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"DARC_shapeonly": {
"log": "",
"state": "passed"
},
"DNA_methylation": {
"log": "",
"state": "passed"
},
"DumpTrajectoryEnergy": {
"log": "",
"state": "passed"
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"DumpTrajectoryEnergy_packing": {
"log": "",
"state": "passed"
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"Enzrevert_xml": {
"log": "",
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},
"FavorSequenceProfileMover": {
"log": "",
"state": "passed"
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"FilterReportAsPoseExtraScoresMover": {
"log": "",
"state": "passed"
},
"FlipChirality": {
"log": "",
"state": "passed"
},
"FloppyTail": {
"log": "",
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"HDXEnergy": {
"log": "",
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"HOW_TO_MAKE_TESTS": {
"log": "",
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"HelixBendFilter": {
"log": "",
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"InterfaceAnalyzer": {
"log": "",
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"InterfaceAnalyzer_allscores": {
"log": "",
"state": "passed"
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"InterfaceAnalyzer_bothpack": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_ligand": {
"log": "",
"state": "passed"
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"InterfaceAnalyzer_metrics": {
"log": "",
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"InterfaceAnalyzer_prepack": {
"log": "",
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"InterfaceAnalyzer_resfile": {
"log": "",
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"InterfaceAnalyzer_tracer": {
"log": "",
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"InterfaceDdG": {
"log": "",
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},
"KIC_refine": {
"log": "",
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},
"KIC_vicinity": {
"log": "",
"state": "passed"
},
"KIC_with_fragments": {
"log": "",
"state": "passed"
},
"LayerDesign": {
"log": "",
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},
"LayerDesign_symm": {
"log": "",
"state": "passed"
},
"LayerSelector": {
"log": "",
"state": "passed"
},
"LoopAnalyzer": {
"log": "",
"state": "passed"
},
"LoopLengthChange": {
"log": "",
"state": "passed"
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"ModifyVariantTypeMover": {
"log": "",
"state": "passed"
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"MutateResidue_selector": {
"log": "",
"state": "passed"
},
"N-terminal_acetylation": {
"log": "",
"state": "passed"
},
"OversaturatedHbondAcceptorFilter": {
"log": "",
"state": "passed"
},
"PDB_diagnostic": {
"log": "",
"state": "passed"
},
"PTMPrediction": {
"log": "",
"state": "passed"
},
"PeptideCyclizeMover": {
"log": "",
"state": "passed"
},
"PeptideStubMover_prependRepeat": {
"log": "",
"state": "passed"
},
"PolarDesign2019": {
"log": "",
"state": "passed"
},
"ProQ": {
"log": "",
"state": "passed"
},
"RBOut": {
"log": "",
"state": "passed"
},
"ReadResfile_with_selector": {
"log": "",
"state": "passed"
},
"RescorePDDF": {
"log": "",
"state": "passed"
},
"RescoreSAXS": {
"log": "",
"state": "passed"
},
"ResidueDisorder": {
"log": "",
"state": "passed"
},
"RunSimpleMetric_b_factor_test": {
"log": "",
"state": "passed"
},
"SID_ERMS_prediction": {
"log": "",
"state": "passed"
},
"SID_rescore": {
"log": "",
"state": "passed"
},
"SSElementSelector": {
"log": "",
"state": "passed"
},
"SecondaryStructureFilter": {
"log": "",
"state": "passed"
},
"SnugDock": {
"log": "",
"state": "passed"
},
"StrandCurvatureByLevels": {
"log": "",
"state": "passed"
},
"StrandHelixGeometryFilter": {
"log": "",
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},
"ThreadingInputter": {
"log": "",
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"TryDisulfPermutations": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester_extra_bodies": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester_two_ubiquitins": {
"log": "",
"state": "passed"
},
"UBQ_Gp_CYD-CYD": {
"log": "",
"state": "passed"
},
"UBQ_Gp_LYX-Cterm": {
"log": "",
"state": "passed"
},
"UnsatSelector": {
"log": "",
"state": "passed"
},
"Werror_check": {
"log": "",
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"abinitio": {
"log": "",
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"abinitio_with_trRosetta": {
"log": "",
"state": "passed"
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"add_constraints_to_current_conformation": {
"log": "",
"state": "passed"
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"add_helix_sequence_constraints": {
"log": "",
"state": "passed"
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"add_helix_sequence_constraints_advanced_setup": {
"log": "",
"state": "passed"
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"add_job_pair_data": {
"log": "",
"state": "passed"
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"ambiguous_nmr_distance_constraint": {
"log": "",
"state": "passed"
},
"angle_recovery_stats": {
"log": "",
"state": "passed"
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"antibody_H3": {
"log": "",
"state": "passed"
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"antibody_H3_camelid": {
"log": "",
"state": "passed"
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"antibody_cc": {
"log": "",
"state": "passed"
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"antibody_designer": {
"log": "",
"state": "passed"
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"antibody_designer_camelid": {
"log": "",
"state": "passed"
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"antibody_designer_xml": {
"log": "",
"state": "passed"
},
"antibody_graft": {
"log": "",
"state": "passed"
},
"antibody_numbering_converter": {
"log": "",
"state": "passed"
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"app_exception_handling": {
"log": "",
"state": "passed"
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"assemble_domains_jd2": {
"log": "",
"state": "passed"
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"auto-drrafter_final_results": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R1": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R2": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R3": {
"log": "",
"state": "passed"
},
"autoNOE_rosetta": {
"log": "",
"state": "passed"
},
"autosetup_metals_centroid": {
"log": "",
"state": "passed"
},
"backbonegridsampler": {
"log": "",
"state": "passed"
},
"backbonegridsampler_multiresidue": {
"log": "",
"state": "passed"
},
"backbonegridsampler_nstruct_mode": {
"log": "",
"state": "passed"
},
"backrub": {
"log": "",
"state": "passed"
},
"backrub_interface_ddG": {
"log": "",
"state": "passed"
},
"backrub_pilot": {
"log": "",
"state": "passed"
},
"balancedKIC": {
"log": "",
"state": "passed"
},
"basic_gcn_tensorflow_test": {
"log": "",
"state": "passed"
},
"batch_relax": {
"log": "",
"state": "passed"
},
"bcl_fragment_mutate": {
"log": "",
"state": "passed"
},
"beta_strand_homodimer": {
"log": "",
"state": "passed"
},
"bin_initialization": {
"log": "",
"state": "passed"
},
"bin_perturbation": {
"log": "",
"state": "passed"
},
"binselector": {
"log": "",
"state": "passed"
},
"binselector_probins": {
"log": "",
"state": "passed"
},
"blob_finder": {
"log": "",
"state": "passed"
},
"broker": {
"log": "",
"state": "passed"
},
"broker_membrane": {
"log": "",
"state": "passed"
},
"bundlegridsampler": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy_fract_range": {
"log": "",
"state": "passed"
},
"bundlegridsampler_copy_pitch": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design_nstruct_mode": {
"log": "",
"state": "passed"
},
"bundlegridsampler_epsilon": {
"log": "",
"state": "passed"
},
"bundlegridsampler_multirepeat": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z0_offset": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z1_offset": {
"log": "",
"state": "passed"
},
"bundlereporter_filter": {
"log": "",
"state": "passed"
},
"burial_measure_centroid": {
"log": "",
"state": "passed"
},
"buried_area_filter": {
"log": "",
"state": "passed"
},
"buried_unsat_kinemage": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design_symm": {
"log": "",
"state": "passed"
},
"c-term_conjugation": {
"log": "",
"state": "passed"
},
"calculate_sasa": {
"log": "",
"state": "passed"
},
"carbohydrates": {
"log": "",
"state": "passed"
},
"cart_min_glycans": {
"log": "",
"state": "passed"
},
"cartesianddg": {
"log": "",
"state": "passed"
},
"case_sensitive_filenames": {
"log": "",
"state": "passed"
},
"ccd_ends_graft_mover_rs": {
"log": "",
"state": "passed"
},
"central_class_modification": {
"log": "",
"state": "passed"
},
"centroid_disulfide_scores": {
"log": "",
"state": "passed"
},
"centroid_from_fullatom": {
"log": "",
"state": "passed"
},
"cl_complex_rescore": {
"log": "",
"state": "passed"
},
"classic_relax_1a19": {
"log": "",
"state": "passed"
},
"cleanAlignment": {
"log": "",
"state": "passed"
},
"cluster": {
"log": "",
"state": "passed"
},
"cluster_alns": {
"log": "",
"state": "passed"
},
"cluster_calibur": {
"log": "",
"state": "passed"
},
"cluster_filter": {
"log": "",
"state": "passed"
},
"cmaes_minimizer": {
"log": "",
"state": "passed"
},
"coarse_rna_scoring": {
"log": "",
"state": "passed"
},
"code_template_tests_app": {
"log": "",
"state": "passed"
},
"code_template_tests_citations": {
"log": "",
"state": "passed"
},
"code_template_tests_src": {
"log": "Brief Diff:\nFiles /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\r\n\n\nFull Diff:\ndiff -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\r\n1c1\r\n< *** Test code_template_tests_src did not run! Check your --mode flag and paths. [2024-11-12 15:14:54.572638]\r\n---\r\n> *** Test code_template_tests_src did not run! Check your --mode flag and paths. [2025-02-05 15:03:19.013688]\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"
},
"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\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0005.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0005.pdb differ\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\n231,236c231,236\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 236.972\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 20.5057 0.941722 0.941722 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 20.5057 0.941722 0.941722 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.4394 0.941722 0.941722 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 243.458\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 26.6177 1.08394 1.08394 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 26.6177 1.08394 1.08394 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.245 1.08394 1.08394 0.14575\r\n240,245c240,245\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 24.4449\r\n< protocols.relax.FastRelax: CMD: repack 24.4394 0.941722 0.941722 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.7151 0.941722 0.941722 0.154\r\n< protocols.relax.FastRelax: CMD: min 15.8762 1.29086 1.29086 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 15.8762 1.29086 1.29086 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.1196 1.29086 1.29086 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 29.2575\r\n> protocols.relax.FastRelax: CMD: repack 29.245 1.08394 1.08394 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.4291 1.08394 1.08394 0.154\r\n> protocols.relax.FastRelax: CMD: min 29.4272 1.0839 1.0839 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.4272 1.0839 1.0839 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.8459 1.0839 1.0839 0.30745\r\n249,254c249,254\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 17.1075\r\n< protocols.relax.FastRelax: CMD: repack 17.1196 1.29086 1.29086 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.2177 1.29086 1.29086 0.31955\r\n< protocols.relax.FastRelax: CMD: min 16.9956 1.2877 1.2877 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 16.9956 1.2877 1.2877 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 18.6684 1.2877 1.2877 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 32.8465\r\n> protocols.relax.FastRelax: CMD: repack 32.8459 1.0839 1.0839 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.1154 1.0839 1.0839 0.31955\r\n> protocols.relax.FastRelax: CMD: min 33.1144 1.08389 1.08389 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.1144 1.08389 1.08389 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 38.2457 1.08389 1.08389 0.55\r\n258,263c258,263\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 18.6562\r\n< protocols.relax.FastRelax: CMD: repack 18.6684 1.2877 1.2877 0.55\r\n< protocols.relax.FastRelax: CMD: min 7.41225 1.67549 1.67549 0.55\r\n< protocols.relax.FastRelax: MRP: 0 7.41225 7.41225 1.67549 1.67549 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 7.41225 1.67549 1.67549 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 7.41225 1.67549 1.67549 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 38.25\r\n> protocols.relax.FastRelax: CMD: repack 38.2457 1.08389 1.08389 0.55\r\n> protocols.relax.FastRelax: CMD: min 28.9176 1.06806 1.06806 0.55\r\n> protocols.relax.FastRelax: MRP: 0 28.9176 28.9176 1.06806 1.06806 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 28.9176 1.06806 1.06806 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 28.9176 1.06806 1.06806 0.55\r\n352,354c352,354\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\n358,363c358,363\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 256.547\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 15.6088 3.51909 1.46364 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 15.6088 3.51909 1.46364 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.5632 3.51909 1.46364 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 264.414\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 24.1033 3.49781 1.55731 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 24.1033 3.49781 1.55731 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 27.2448 3.49781 1.55731 0.14575\r\n367,372c367,372\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 20.5657\r\n< protocols.relax.FastRelax: CMD: repack 20.5632 3.51909 1.46364 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.9104 3.51909 1.46364 0.154\r\n< protocols.relax.FastRelax: CMD: min 20.901 3.51902 1.46371 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 20.901 3.51902 1.46371 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 27.3523 3.51902 1.46371 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 27.2467\r\n> protocols.relax.FastRelax: CMD: repack 27.2448 3.49781 1.55731 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 27.465 3.49781 1.55731 0.154\r\n> protocols.relax.FastRelax: CMD: min 22.0567 3.53863 1.59124 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 22.0567 3.53863 1.59124 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 23.7847 3.53863 1.59124 0.30745\r\n376,381c376,381\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 27.3516\r\n< protocols.relax.FastRelax: CMD: repack 27.3523 3.51902 1.46371 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 27.861 3.51902 1.46371 0.31955\r\n< protocols.relax.FastRelax: CMD: min 12.2806 3.46589 1.82033 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 12.2806 3.46589 1.82033 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 13.0909 3.46589 1.82033 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 23.7845\r\n> protocols.relax.FastRelax: CMD: repack 23.7847 3.53863 1.59124 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 23.9209 3.53863 1.59124 0.31955\r\n> protocols.relax.FastRelax: CMD: min 23.9146 3.53867 1.59129 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 23.9146 3.53867 1.59129 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.5086 3.53867 1.59129 0.55\r\n383c383\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\n385,390c385,390\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 13.0786\r\n< protocols.relax.FastRelax: CMD: repack 13.0909 3.46589 1.82033 0.55\r\n< protocols.relax.FastRelax: CMD: min 13.0903 3.46588 1.82034 0.55\r\n< protocols.relax.FastRelax: MRP: 0 13.0903 13.0903 3.46588 1.82034 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 13.0903 3.46588 1.82034 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 13.0903 3.46588 1.82034 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 26.5089\r\n> protocols.relax.FastRelax: CMD: repack 26.5086 3.53867 1.59129 0.55\r\n> protocols.relax.FastRelax: CMD: min 23.4692 3.38412 1.85859 0.55\r\n> protocols.relax.FastRelax: MRP: 0 23.4692 23.4692 3.38412 1.85859 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 23.4692 3.38412 1.85859 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 23.4692 3.38412 1.85859 0.55\r\n432,433c432,435\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\n437,439c439,441\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\n441c443\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\n443,448c445,450\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 237.861\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 21.1875 3.0314 0.927492 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.1875 3.0314 0.927492 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 23.9753 3.0314 0.927492 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 239.902\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 23.835 3.41846 0.870412 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 23.835 3.41846 0.870412 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.2663 3.41846 0.870412 0.14575\r\n452,457c454,459\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 23.9753\r\n< protocols.relax.FastRelax: CMD: repack 23.9753 3.0314 0.927492 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.1707 3.0314 0.927492 0.154\r\n< protocols.relax.FastRelax: CMD: min 24.1692 3.03136 0.927464 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 24.1692 3.03136 0.927464 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 27.7982 3.03136 0.927464 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 28.2663\r\n> protocols.relax.FastRelax: CMD: repack 28.2663 3.41846 0.870412 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.5769 3.41846 0.870412 0.154\r\n> protocols.relax.FastRelax: CMD: min 20.6596 3.63264 1.53126 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 20.6596 3.63264 1.53126 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 22.8526 3.63264 1.53126 0.30745\r\n461,466c463,468\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 27.798\r\n< protocols.relax.FastRelax: CMD: repack 27.7982 3.03136 0.927464 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 28.0843 3.03136 0.927464 0.31955\r\n< protocols.relax.FastRelax: CMD: min 22.0108 2.98736 1.43344 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 22.0108 2.98736 1.43344 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.9943 2.98736 1.43344 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 22.8526\r\n> protocols.relax.FastRelax: CMD: repack 22.8526 3.63264 1.53126 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 23.0255 3.63264 1.53126 0.31955\r\n> protocols.relax.FastRelax: CMD: min 18.6666 3.6375 1.61137 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 18.6666 3.6375 1.61137 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 20.2521 3.6375 1.61137 0.55\r\n468c470\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\n470,475c472,477\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 22.9943\r\n< protocols.relax.FastRelax: CMD: repack 22.9943 2.98736 1.43344 0.55\r\n< protocols.relax.FastRelax: CMD: min 22.9651 2.98757 1.4338 0.55\r\n< protocols.relax.FastRelax: MRP: 0 22.9651 22.9651 2.98757 1.4338 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 22.9651 2.98757 1.4338 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 22.9651 2.98757 1.4338 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 20.2521\r\n> protocols.relax.FastRelax: CMD: repack 20.2521 3.6375 1.61137 0.55\r\n> protocols.relax.FastRelax: CMD: min 17.4289 3.84405 1.99013 0.55\r\n> protocols.relax.FastRelax: MRP: 0 17.4289 17.4289 3.84405 1.99013 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 17.4289 3.84405 1.99013 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 17.4289 3.84405 1.99013 0.55\r\n517,522c519\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 7.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 7.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 7.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 7.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 5 from attempt 7.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 6 from attempt 7.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3.\r\n526,528c523,525\r\n< protocols.relax.FastRelax: CMD: repeat 260.645 2.96056 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 260.645 2.96056 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 229.729 2.96056 0 0.022\r\n---\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\n530c527\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\n532,537c529,534\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 229.745\r\n< protocols.relax.FastRelax: CMD: repack 229.729 2.96056 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 230.083 2.96056 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 17.7922 3.05028 1.48712 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 17.7922 3.05028 1.48712 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.9366 3.05028 1.48712 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 266.682\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 27.0606 2.77487 1.18115 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 27.0606 2.77487 1.18115 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.8074 2.77487 1.18115 0.14575\r\n539c536\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\n541,546c538,543\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 20.9366\r\n< protocols.relax.FastRelax: CMD: repack 20.9366 3.05028 1.48712 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.157 3.05028 1.48712 0.154\r\n< protocols.relax.FastRelax: CMD: min 16.8032 3.01503 1.47734 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 16.8032 3.01503 1.47734 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.9805 3.01503 1.47734 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 29.8076\r\n> protocols.relax.FastRelax: CMD: repack 29.8074 2.77487 1.18115 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30 2.77487 1.18115 0.154\r\n> protocols.relax.FastRelax: CMD: min 29.9826 2.77502 1.18158 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.9826 2.77502 1.18158 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.5334 2.77502 1.18158 0.30745\r\n548c545\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\n550,555c547,552\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 17.9805\r\n< protocols.relax.FastRelax: CMD: repack 17.9805 3.01503 1.47734 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 18.0734 3.01503 1.47734 0.31955\r\n< protocols.relax.FastRelax: CMD: min 18.0654 3.01503 1.47732 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 18.0654 3.01503 1.47732 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 19.8279 3.01503 1.47732 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 33.5336\r\n> protocols.relax.FastRelax: CMD: repack 33.5334 2.77502 1.18158 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.8134 2.77502 1.18158 0.31955\r\n> protocols.relax.FastRelax: CMD: min 23.8203 2.77143 1.38638 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 23.8203 2.77143 1.38638 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.409 2.77143 1.38638 0.55\r\n557c554\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\n559,564c556,561\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 19.8135\r\n< protocols.relax.FastRelax: CMD: repack 19.8279 3.01503 1.47732 0.55\r\n< protocols.relax.FastRelax: CMD: min 13.8581 2.89231 1.9441 0.55\r\n< protocols.relax.FastRelax: MRP: 0 13.8581 13.8581 2.89231 1.9441 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 13.8581 2.89231 1.9441 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 13.8581 2.89231 1.9441 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 24.409\r\n> protocols.relax.FastRelax: CMD: repack 24.409 2.77143 1.38638 0.55\r\n> protocols.relax.FastRelax: CMD: min 16.5018 2.51106 0.89068 0.55\r\n> protocols.relax.FastRelax: MRP: 0 16.5018 16.5018 2.51106 0.89068 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 16.5018 2.51106 0.89068 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 16.5018 2.51106 0.89068 0.55\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 6.280 1.473 -2.817 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 6.047 2.605 -4.097 1.00 0.00 O \r\n20,90c20,90\r\n< HETATM 10 N DAL A 2 7.323 2.788 -4.315 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 7.396 3.939 -3.423 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 8.300 3.654 -2.230 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 9.280 2.918 -2.344 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 7.887 5.165 -4.178 1.00 0.00 C \r\n< HETATM 15 V1 DAL A 2 7.907 6.700 -3.225 1.00 0.00 X \r\n< HETATM 16 H DAL A 2 7.689 2.869 -5.253 1.00 0.00 H \r\n< HETATM 17 HA DAL A 2 6.394 4.137 -3.042 1.00 0.00 H \r\n< HETATM 18 1HB DAL A 2 7.238 5.345 -5.047 1.00 0.00 H \r\n< HETATM 19 2HB DAL A 2 8.919 4.996 -4.520 1.00 0.00 H \r\n< ATOM 20 N GLY A 3 7.965 4.242 -1.086 1.00 0.00 N \r\n< ATOM 21 CA GLY A 3 8.795 4.126 0.107 1.00 0.00 C \r\n< ATOM 22 C GLY A 3 8.618 5.332 1.020 1.00 0.00 C \r\n< ATOM 23 O GLY A 3 7.744 6.169 0.796 1.00 0.00 O \r\n< ATOM 24 H GLY A 3 7.113 4.783 -1.042 1.00 0.00 H \r\n< ATOM 25 1HA GLY A 3 8.532 3.215 0.645 1.00 0.00 H \r\n< ATOM 26 2HA GLY A 3 9.841 4.036 -0.185 1.00 0.00 H \r\n< ATOM 27 N GLY A 4 9.452 5.414 2.051 1.00 0.00 N \r\n< ATOM 28 CA GLY A 4 9.376 6.507 3.013 1.00 0.00 C \r\n< ATOM 29 C GLY A 4 10.528 7.487 2.825 1.00 0.00 C \r\n< ATOM 30 O GLY A 4 10.850 8.261 3.726 1.00 0.00 O \r\n< ATOM 31 H GLY A 4 10.157 4.701 2.171 1.00 0.00 H \r\n< ATOM 32 1HA GLY A 4 8.427 7.029 2.896 1.00 0.00 H \r\n< ATOM 33 2HA GLY A 4 9.398 6.104 4.025 1.00 0.00 H \r\n< ATOM 34 N GLY A 5 11.145 7.448 1.649 1.00 0.00 N \r\n< ATOM 35 CA GLY A 5 12.321 8.266 1.374 1.00 0.00 C \r\n< ATOM 36 C GLY A 5 11.991 9.751 1.457 1.00 0.00 C \r\n< ATOM 37 O GLY A 5 11.104 10.239 0.757 1.00 0.00 O \r\n< ATOM 38 H GLY A 5 10.791 6.837 0.927 1.00 0.00 H \r\n< ATOM 39 1HA GLY A 5 13.107 8.024 2.088 1.00 0.00 H \r\n< ATOM 40 2HA GLY A 5 12.704 8.029 0.382 1.00 0.00 H \r\n< ATOM 41 N GLY A 6 12.711 10.464 2.316 1.00 0.00 N \r\n< ATOM 42 CA GLY A 6 12.499 11.897 2.488 1.00 0.00 C \r\n< ATOM 43 C GLY A 6 12.829 12.659 1.211 1.00 0.00 C \r\n< ATOM 44 O GLY A 6 13.923 12.526 0.662 1.00 0.00 O \r\n< ATOM 45 H GLY A 6 13.422 10.002 2.864 1.00 0.00 H \r\n< ATOM 46 1HA GLY A 6 11.463 12.080 2.769 1.00 0.00 H \r\n< ATOM 47 2HA GLY A 6 13.122 12.261 3.305 1.00 0.00 H \r\n< ATOM 48 N GLY A 7 11.877 13.459 0.743 1.00 0.00 N \r\n< ATOM 49 CA GLY A 7 12.050 14.215 -0.491 1.00 0.00 C \r\n< ATOM 50 C GLY A 7 11.337 13.540 -1.655 1.00 0.00 C \r\n< ATOM 51 O GLY A 7 11.254 14.096 -2.751 1.00 0.00 O \r\n< ATOM 52 H GLY A 7 11.011 13.545 1.256 1.00 0.00 H \r\n< ATOM 53 1HA GLY A 7 11.661 15.224 -0.357 1.00 0.00 H \r\n< ATOM 54 2HA GLY A 7 13.113 14.308 -0.715 1.00 0.00 H \r\n< ATOM 55 N GLY A 8 10.824 12.339 -1.412 1.00 0.00 N \r\n< ATOM 56 CA GLY A 8 10.052 11.618 -2.417 1.00 0.00 C \r\n< ATOM 57 C GLY A 8 10.719 10.299 -2.783 1.00 0.00 C \r\n< ATOM 58 O GLY A 8 11.938 10.233 -2.945 1.00 0.00 O \r\n< ATOM 59 H GLY A 8 10.973 11.914 -0.508 1.00 0.00 H \r\n< ATOM 60 1HA GLY A 8 9.048 11.429 -2.038 1.00 0.00 H \r\n< ATOM 61 2HA GLY A 8 9.947 12.237 -3.308 1.00 0.00 H \r\n< ATOM 62 N CYS A 9 9.914 9.250 -2.912 1.00 0.00 N \r\n< ATOM 63 CA CYS A 9 10.424 7.932 -3.272 1.00 0.00 C \r\n< ATOM 64 C CYS A 9 10.402 7.727 -4.782 1.00 0.00 C \r\n< ATOM 65 O CYS A 9 9.738 8.466 -5.509 1.00 0.00 O \r\n< ATOM 66 CB CYS A 9 9.598 6.834 -2.602 1.00 0.00 C \r\n< ATOM 67 SG CYS A 9 7.907 6.694 -3.229 1.00 0.00 S \r\n< ATOM 68 V1 CYS A 9 7.887 5.171 -4.174 1.00 0.00 X \r\n< ATOM 69 H CYS A 9 8.923 9.368 -2.757 1.00 0.00 H \r\n< ATOM 70 HA CYS A 9 11.454 7.853 -2.925 1.00 0.00 H \r\n< ATOM 71 1HB CYS A 9 10.091 5.872 -2.742 1.00 0.00 H \r\n< ATOM 72 2HB CYS A 9 9.546 7.022 -1.529 1.00 0.00 H \r\n< ATOM 73 N GLY A 10 11.132 6.719 -5.247 1.00 0.00 N \r\n< ATOM 74 CA GLY A 10 11.129 6.360 -6.660 1.00 0.00 C \r\n< ATOM 75 C GLY A 10 10.436 5.022 -6.887 1.00 0.00 C \r\n< ATOM 76 O GLY A 10 9.965 4.388 -5.943 1.00 0.00 O \r\n< ATOM 77 OXT GLY A 10 10.344 4.575 -7.997 1.00 0.00 O \r\n< ATOM 78 H GLY A 10 11.704 6.189 -4.606 1.00 0.00 H \r\n< ATOM 79 1HA GLY A 10 10.623 7.137 -7.232 1.00 0.00 H \r\n< ATOM 80 2HA GLY A 10 12.154 6.309 -7.025 1.00 0.00 H \r\n---\r\n> HETATM 10 N DAL A 2 7.585 1.512 -2.871 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 7.614 2.512 -1.811 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 6.277 2.583 -1.085 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 5.621 1.564 -0.869 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 8.735 2.208 -0.827 1.00 0.00 C \r\n> HETATM 15 V1 DAL A 2 9.859 3.582 -0.492 1.00 0.00 X \r\n> HETATM 16 H DAL A 2 8.187 0.704 -2.803 1.00 0.00 H \r\n> HETATM 17 HA DAL A 2 7.799 3.484 -2.267 1.00 0.00 H \r\n> HETATM 18 1HB DAL A 2 9.353 1.386 -1.217 1.00 0.00 H \r\n> HETATM 19 2HB DAL A 2 8.303 1.914 0.142 1.00 0.00 H \r\n> ATOM 20 N GLY A 3 5.878 3.794 -0.709 1.00 0.00 N \r\n> ATOM 21 CA GLY A 3 4.728 3.983 0.167 1.00 0.00 C \r\n> ATOM 22 C GLY A 3 4.587 5.442 0.584 1.00 0.00 C \r\n> ATOM 23 O GLY A 3 5.446 6.269 0.281 1.00 0.00 O \r\n> ATOM 24 H GLY A 3 6.384 4.603 -1.038 1.00 0.00 H \r\n> ATOM 25 1HA GLY A 3 3.822 3.658 -0.345 1.00 0.00 H \r\n> ATOM 26 2HA GLY A 3 4.838 3.357 1.053 1.00 0.00 H \r\n> ATOM 27 N GLY A 4 3.498 5.751 1.280 1.00 0.00 N \r\n> ATOM 28 CA GLY A 4 3.166 7.131 1.611 1.00 0.00 C \r\n> ATOM 29 C GLY A 4 3.577 7.470 3.038 1.00 0.00 C \r\n> ATOM 30 O GLY A 4 3.229 8.529 3.559 1.00 0.00 O \r\n> ATOM 31 H GLY A 4 2.885 5.010 1.588 1.00 0.00 H \r\n> ATOM 32 1HA GLY A 4 3.669 7.803 0.915 1.00 0.00 H \r\n> ATOM 33 2HA GLY A 4 2.095 7.287 1.490 1.00 0.00 H \r\n> ATOM 34 N GLY A 5 4.319 6.564 3.666 1.00 0.00 N \r\n> ATOM 35 CA GLY A 5 4.787 6.769 5.031 1.00 0.00 C \r\n> ATOM 36 C GLY A 5 6.092 7.554 5.053 1.00 0.00 C \r\n> ATOM 37 O GLY A 5 6.618 7.932 4.006 1.00 0.00 O \r\n> ATOM 38 H GLY A 5 4.564 5.710 3.185 1.00 0.00 H \r\n> ATOM 39 1HA GLY A 5 4.027 7.304 5.600 1.00 0.00 H \r\n> ATOM 40 2HA GLY A 5 4.931 5.804 5.516 1.00 0.00 H \r\n> ATOM 41 N GLY A 6 6.611 7.797 6.252 1.00 0.00 N \r\n> ATOM 42 CA GLY A 6 7.848 8.553 6.413 1.00 0.00 C \r\n> ATOM 43 C GLY A 6 8.924 7.711 7.087 1.00 0.00 C \r\n> ATOM 44 O GLY A 6 8.640 6.644 7.632 1.00 0.00 O \r\n> ATOM 45 H GLY A 6 6.137 7.449 7.072 1.00 0.00 H \r\n> ATOM 46 1HA GLY A 6 8.200 8.887 5.437 1.00 0.00 H \r\n> ATOM 47 2HA GLY A 6 7.653 9.445 7.007 1.00 0.00 H \r\n> ATOM 48 N GLY A 7 10.159 8.197 7.047 1.00 0.00 N \r\n> ATOM 49 CA GLY A 7 11.289 7.467 7.609 1.00 0.00 C \r\n> ATOM 50 C GLY A 7 11.807 6.418 6.634 1.00 0.00 C \r\n> ATOM 51 O GLY A 7 12.460 5.454 7.033 1.00 0.00 O \r\n> ATOM 52 H GLY A 7 10.321 9.096 6.615 1.00 0.00 H \r\n> ATOM 53 1HA GLY A 7 12.088 8.166 7.856 1.00 0.00 H \r\n> ATOM 54 2HA GLY A 7 10.984 6.986 8.538 1.00 0.00 H \r\n> ATOM 55 N GLY A 8 11.513 6.612 5.353 1.00 0.00 N \r\n> ATOM 56 CA GLY A 8 11.798 5.603 4.340 1.00 0.00 C \r\n> ATOM 57 C GLY A 8 10.528 4.881 3.909 1.00 0.00 C \r\n> ATOM 58 O GLY A 8 9.768 4.389 4.744 1.00 0.00 O \r\n> ATOM 59 H GLY A 8 11.081 7.481 5.073 1.00 0.00 H \r\n> ATOM 60 1HA GLY A 8 12.263 6.076 3.475 1.00 0.00 H \r\n> ATOM 61 2HA GLY A 8 12.514 4.882 4.735 1.00 0.00 H \r\n> ATOM 62 N CYS A 9 10.302 4.821 2.601 1.00 0.00 N \r\n> ATOM 63 CA CYS A 9 9.022 4.372 2.065 1.00 0.00 C \r\n> ATOM 64 C CYS A 9 8.836 2.874 2.265 1.00 0.00 C \r\n> ATOM 65 O CYS A 9 9.805 2.137 2.450 1.00 0.00 O \r\n> ATOM 66 CB CYS A 9 8.920 4.698 0.574 1.00 0.00 C \r\n> ATOM 67 SG CYS A 9 9.856 3.577 -0.493 1.00 0.00 S \r\n> ATOM 68 V1 CYS A 9 8.740 2.213 -0.825 1.00 0.00 X \r\n> ATOM 69 H CYS A 9 11.035 5.093 1.962 1.00 0.00 H \r\n> ATOM 70 HA CYS A 9 8.224 4.896 2.590 1.00 0.00 H \r\n> ATOM 71 1HB CYS A 9 7.875 4.665 0.265 1.00 0.00 H \r\n> ATOM 72 2HB CYS A 9 9.281 5.711 0.398 1.00 0.00 H \r\n> ATOM 73 N GLY A 10 7.585 2.428 2.228 1.00 0.00 N \r\n> ATOM 74 CA GLY A 10 7.273 1.009 2.352 1.00 0.00 C \r\n> ATOM 75 C GLY A 10 5.937 0.798 3.053 1.00 0.00 C \r\n> ATOM 76 O GLY A 10 5.268 1.757 3.436 1.00 0.00 O \r\n> ATOM 77 OXT GLY A 10 5.526 -0.314 3.239 1.00 0.00 O \r\n> ATOM 78 H GLY A 10 6.830 3.089 2.111 1.00 0.00 H \r\n> ATOM 79 1HA GLY A 10 7.243 0.555 1.361 1.00 0.00 H \r\n> ATOM 80 2HA GLY A 10 8.064 0.510 2.910 1.00 0.00 H \r\n188,198c188,198\r\n< pose -12.1472 1.53079 11.8552 0.00398 0.04639 -0.57801 -5.12327 0 -1.93117 0 0 0 0 0.98222 0 0.03084 -7.0828 0 0.22332 0.74642 -6.77918 0 10.9648 0 14.67 0 7.41225\r\n< GLY:NtermProteinFull_1 -0.4453 0.01593 0.69549 5e-05 0 -0.12395 -0.53057 0 0 0 0 0 0 0 0 0 0 0 0.03558 0 0 0 0.79816 0 0 0 0.44539\r\n< DALA:C-conjugated_2 -1.52806 0.33529 1.38298 0.00014 0 -0.17887 -2.23976 0 -0.38141 0 0 0 0 0.49111 0 0.01542 -3.5414 0 -0.00751 0 -0.14339 0 1.32468 0 -0.39541 0 -4.8662\r\n< GLY_3 -1.46931 0.24685 1.09471 0.00012 0 -0.06288 0.53114 0 0 0 0 0 0 0 0 0 0 0 0.00509 0 -1.14541 0 0.79816 0 1.11777 0 1.11625\r\n< GLY_4 -0.59896 0.05145 0.72295 7e-05 0 -0.02714 0.00964 0 0 0 0 0 0 0 0 0 0 0 0.10681 0 -1.1096 0 0.79816 0 2.74544 0 2.69884\r\n< GLY_5 -1.70071 0.07356 1.90128 2e-05 0 -0.0442 -0.92543 0 0 0 0 0 0 0 0 0 0 0 0.00037 0 -0.91958 0 0.79816 0 2.49986 0 1.68333\r\n< GLY_6 -0.81532 0.07749 1.02491 2e-05 0 -0.07989 0.67562 0 0 0 0 0 0 0 0 0 0 0 0.01765 0 -0.93959 0 0.79816 0 2.51943 0 3.27848\r\n< GLY_7 -0.57173 0.0611 0.68072 5e-05 0 -0.00338 0.0948 0 0 0 0 0 0 0 0 0 0 0 0.0696 0 -1.11095 0 0.79816 0 2.20357 0 2.22193\r\n< GLY_8 -1.32483 0.09876 1.49277 3e-05 0 -0.11892 -0.62556 0 0 0 0 0 0 0 0 0 0 0 0.00216 0 -1.33695 0 0.79816 0 2.5093 0 1.49492\r\n< CYS:SidechainConjugation_9 -2.61211 0.39014 1.46672 0.00334 0.04639 -0.06552 0.28443 0 0 0 0 0 0 0.49111 0 0.01542 -3.5414 0 -0.00644 0.74642 -0.07372 0 3.25479 0 1.51381 0 1.91338\r\n< GLY:CtermProteinFull_10 -1.08089 0.18023 1.39269 0.00014 0 0.12673 -2.39761 0 -0.38141 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.04376 0 -1.40572\r\n---\r\n> pose -11.9023 2.2694 10.672 0.00561 0.05282 -1.62709 3.2077 0 0 0 0 0 0 0.99297 0 0.03077 4.61216 0 1.68275 0.76265 -6.84479 0 10.9648 0 14.0382 0 28.9176\r\n> GLY:NtermProteinFull_1 -0.47859 0.02791 0.72043 6e-05 0 -0.15914 0.62961 0 0 0 0 0 0 0 0 0 0 0 0.01556 0 0 0 0.79816 0 0 0 1.55399\r\n> DALA:C-conjugated_2 -1.85922 0.45001 1.11923 0.00022 0 -0.45234 0.86343 0 0 0 0 0 0 0.49648 0 0.01539 2.30608 0 0.35423 0 -0.065 0 1.32468 0 -0.40441 0 4.14879\r\n> GLY_3 -2.01561 0.52111 1.73581 0.00013 0 -0.06296 0.1918 0 0 0 0 0 0 0 0 0 0 0 0.27193 0 -1.32478 0 0.79816 0 1.00014 0 1.11574\r\n> GLY_4 -0.43091 0.03757 0.62551 6e-05 0 -0.05139 -0.00292 0 0 0 0 0 0 0 0 0 0 0 0.00144 0 -1.11032 0 0.79816 0 2.36887 0 2.23607\r\n> GLY_5 -0.88232 0.10354 1.12233 0.00012 0 -0.14746 0.04743 0 0 0 0 0 0 0 0 0 0 0 0.0036 0 -1.17818 0 0.79816 0 2.19061 0 2.05783\r\n> GLY_6 -0.76081 0.08236 0.84786 0.00011 0 -0.14566 0.79897 0 0 0 0 0 0 0 0 0 0 0 0.0308 0 -1.12157 0 0.79816 0 2.79281 0 3.32303\r\n> GLY_7 -0.40629 0.03665 0.56986 8e-05 0 -0.04031 0.54368 0 0 0 0 0 0 0 0 0 0 0 0.35488 0 -0.98616 0 0.79816 0 2.4441 0 3.31465\r\n> GLY_8 -1.09872 0.08776 1.33874 2e-05 0 -0.17032 0.58842 0 0 0 0 0 0 0 0 0 0 0 0.66093 0 -1.34997 0 0.79816 0 2.45917 0 3.31419\r\n> CYS:SidechainConjugation_9 -2.2715 0.78952 0.99417 0.00467 0.05282 -0.21989 0.25985 0 0 0 0 0 0 0.49648 0 0.01539 2.30608 0 -0.01063 0.76265 0.29118 0 3.25479 0 1.38424 0 8.10982\r\n> GLY:CtermProteinFull_10 -1.69829 0.13298 1.598 0.00014 0 -0.17761 -0.71258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.19736 0 -0.25655\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 3.809 2.200 0.665 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 3.396 2.344 0.866 1.00 0.00 O \r\n20,90c20,90\r\n< HETATM 10 N DAL A 2 4.453 2.936 2.692 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 4.702 4.300 2.241 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 3.430 4.945 1.706 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 2.327 4.633 2.157 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 5.281 5.135 3.374 1.00 0.00 C \r\n< HETATM 15 V1 DAL A 2 6.468 4.277 4.433 1.00 0.00 X \r\n< HETATM 16 H DAL A 2 4.601 2.704 3.663 1.00 0.00 H \r\n< HETATM 17 HA DAL A 2 5.425 4.261 1.426 1.00 0.00 H \r\n< HETATM 18 1HB DAL A 2 4.468 5.478 4.030 1.00 0.00 H \r\n< HETATM 19 2HB DAL A 2 5.808 6.006 2.956 1.00 0.00 H \r\n< ATOM 20 N GLY A 3 3.589 5.844 0.741 1.00 0.00 N \r\n< ATOM 21 CA GLY A 3 2.450 6.486 0.096 1.00 0.00 C \r\n< ATOM 22 C GLY A 3 2.386 6.135 -1.385 1.00 0.00 C \r\n< ATOM 23 O GLY A 3 1.360 6.332 -2.036 1.00 0.00 O \r\n< ATOM 24 H GLY A 3 4.523 6.090 0.447 1.00 0.00 H \r\n< ATOM 25 1HA GLY A 3 1.529 6.172 0.587 1.00 0.00 H \r\n< ATOM 26 2HA GLY A 3 2.525 7.566 0.215 1.00 0.00 H \r\n< ATOM 27 N GLY A 4 3.489 5.616 -1.913 1.00 0.00 N \r\n< ATOM 28 CA GLY A 4 3.550 5.204 -3.310 1.00 0.00 C \r\n< ATOM 29 C GLY A 4 3.918 3.732 -3.436 1.00 0.00 C \r\n< ATOM 30 O GLY A 4 4.164 3.235 -4.535 1.00 0.00 O \r\n< ATOM 31 H GLY A 4 4.307 5.502 -1.331 1.00 0.00 H \r\n< ATOM 32 1HA GLY A 4 2.585 5.384 -3.784 1.00 0.00 H \r\n< ATOM 33 2HA GLY A 4 4.285 5.813 -3.837 1.00 0.00 H \r\n< ATOM 34 N GLY A 5 3.955 3.038 -2.303 1.00 0.00 N \r\n< ATOM 35 CA GLY A 5 4.361 1.638 -2.275 1.00 0.00 C \r\n< ATOM 36 C GLY A 5 5.860 1.503 -2.039 1.00 0.00 C \r\n< ATOM 37 O GLY A 5 6.578 2.500 -1.962 1.00 0.00 O \r\n< ATOM 38 H GLY A 5 3.695 3.492 -1.439 1.00 0.00 H \r\n< ATOM 39 1HA GLY A 5 3.817 1.117 -1.488 1.00 0.00 H \r\n< ATOM 40 2HA GLY A 5 4.093 1.163 -3.219 1.00 0.00 H \r\n< ATOM 41 N GLY A 6 6.327 0.264 -1.926 1.00 0.00 N \r\n< ATOM 42 CA GLY A 6 7.750 -0.005 -1.759 1.00 0.00 C \r\n< ATOM 43 C GLY A 6 8.064 -0.443 -0.334 1.00 0.00 C \r\n< ATOM 44 O GLY A 6 7.358 -0.080 0.607 1.00 0.00 O \r\n< ATOM 45 H GLY A 6 5.680 -0.510 -1.957 1.00 0.00 H \r\n< ATOM 46 1HA GLY A 6 8.058 -0.782 -2.459 1.00 0.00 H \r\n< ATOM 47 2HA GLY A 6 8.321 0.890 -2.003 1.00 0.00 H \r\n< ATOM 48 N GLY A 7 9.127 -1.225 -0.182 1.00 0.00 N \r\n< ATOM 49 CA GLY A 7 9.454 -1.832 1.103 1.00 0.00 C \r\n< ATOM 50 C GLY A 7 10.435 -0.968 1.886 1.00 0.00 C \r\n< ATOM 51 O GLY A 7 10.941 -1.378 2.931 1.00 0.00 O \r\n< ATOM 52 H GLY A 7 9.724 -1.404 -0.976 1.00 0.00 H \r\n< ATOM 53 1HA GLY A 7 8.542 -1.969 1.683 1.00 0.00 H \r\n< ATOM 54 2HA GLY A 7 9.884 -2.820 0.941 1.00 0.00 H \r\n< ATOM 55 N GLY A 8 10.700 0.229 1.375 1.00 0.00 N \r\n< ATOM 56 CA GLY A 8 11.615 1.157 2.030 1.00 0.00 C \r\n< ATOM 57 C GLY A 8 10.891 2.004 3.068 1.00 0.00 C \r\n< ATOM 58 O GLY A 8 11.522 2.636 3.916 1.00 0.00 O \r\n< ATOM 59 H GLY A 8 10.255 0.505 0.511 1.00 0.00 H \r\n< ATOM 60 1HA GLY A 8 12.419 0.597 2.507 1.00 0.00 H \r\n< ATOM 61 2HA GLY A 8 12.074 1.804 1.282 1.00 0.00 H \r\n< ATOM 62 N CYS A 9 9.565 2.013 2.996 1.00 0.00 N \r\n< ATOM 63 CA CYS A 9 8.749 2.719 3.978 1.00 0.00 C \r\n< ATOM 64 C CYS A 9 8.161 1.756 5.000 1.00 0.00 C \r\n< ATOM 65 O CYS A 9 7.317 0.923 4.668 1.00 0.00 O \r\n< ATOM 66 CB CYS A 9 7.616 3.479 3.289 1.00 0.00 C \r\n< ATOM 67 SG CYS A 9 6.463 4.280 4.429 1.00 0.00 S \r\n< ATOM 68 V1 CYS A 9 5.286 5.131 3.378 1.00 0.00 X \r\n< ATOM 69 H CYS A 9 9.109 1.519 2.243 1.00 0.00 H \r\n< ATOM 70 HA CYS A 9 9.381 3.437 4.500 1.00 0.00 H \r\n< ATOM 71 1HB CYS A 9 8.035 4.246 2.638 1.00 0.00 H \r\n< ATOM 72 2HB CYS A 9 7.047 2.793 2.661 1.00 0.00 H \r\n< ATOM 73 N GLY A 10 8.610 1.874 6.245 1.00 0.00 N \r\n< ATOM 74 CA GLY A 10 8.143 1.000 7.314 1.00 0.00 C \r\n< ATOM 75 C GLY A 10 8.306 1.662 8.677 1.00 0.00 C \r\n< ATOM 76 O GLY A 10 8.780 2.794 8.775 1.00 0.00 O \r\n< ATOM 77 OXT GLY A 10 7.970 1.079 9.671 1.00 0.00 O \r\n< ATOM 78 H GLY A 10 9.293 2.588 6.455 1.00 0.00 H \r\n< ATOM 79 1HA GLY A 10 7.095 0.751 7.149 1.00 0.00 H \r\n< ATOM 80 2HA GLY A 10 8.703 0.066 7.291 1.00 0.00 H \r\n---\r\n> HETATM 10 N DAL A 2 4.919 2.774 2.465 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 5.237 4.105 1.962 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 3.995 4.986 1.911 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 3.112 4.880 2.761 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 6.311 4.754 2.823 1.00 0.00 C \r\n> HETATM 15 V1 DAL A 2 7.712 3.692 3.238 1.00 0.00 X \r\n> HETATM 16 H DAL A 2 5.382 2.439 3.298 1.00 0.00 H \r\n> HETATM 17 HA DAL A 2 5.615 4.001 0.945 1.00 0.00 H \r\n> HETATM 18 1HB DAL A 2 5.870 5.077 3.777 1.00 0.00 H \r\n> HETATM 19 2HB DAL A 2 6.725 5.627 2.297 1.00 0.00 H \r\n> ATOM 20 N GLY A 3 3.933 5.855 0.908 1.00 0.00 N \r\n> ATOM 21 CA GLY A 3 2.771 6.713 0.708 1.00 0.00 C \r\n> ATOM 22 C GLY A 3 1.998 6.310 -0.541 1.00 0.00 C \r\n> ATOM 23 O GLY A 3 0.877 6.766 -0.763 1.00 0.00 O \r\n> ATOM 24 H GLY A 3 4.712 5.924 0.268 1.00 0.00 H \r\n> ATOM 25 1HA GLY A 3 2.119 6.651 1.579 1.00 0.00 H \r\n> ATOM 26 2HA GLY A 3 3.095 7.750 0.621 1.00 0.00 H \r\n> ATOM 27 N GLY A 4 2.605 5.452 -1.355 1.00 0.00 N \r\n> ATOM 28 CA GLY A 4 2.027 5.076 -2.640 1.00 0.00 C \r\n> ATOM 29 C GLY A 4 2.078 3.568 -2.847 1.00 0.00 C \r\n> ATOM 30 O GLY A 4 1.726 3.066 -3.914 1.00 0.00 O \r\n> ATOM 31 H GLY A 4 3.488 5.050 -1.076 1.00 0.00 H \r\n> ATOM 32 1HA GLY A 4 0.994 5.420 -2.689 1.00 0.00 H \r\n> ATOM 33 2HA GLY A 4 2.570 5.575 -3.443 1.00 0.00 H \r\n> ATOM 34 N GLY A 5 2.517 2.849 -1.819 1.00 0.00 N \r\n> ATOM 35 CA GLY A 5 2.722 1.410 -1.923 1.00 0.00 C \r\n> ATOM 36 C GLY A 5 4.155 1.084 -2.322 1.00 0.00 C \r\n> ATOM 37 O GLY A 5 4.984 1.981 -2.483 1.00 0.00 O \r\n> ATOM 38 H GLY A 5 2.714 3.313 -0.944 1.00 0.00 H \r\n> ATOM 39 1HA GLY A 5 2.490 0.939 -0.968 1.00 0.00 H \r\n> ATOM 40 2HA GLY A 5 2.033 0.996 -2.660 1.00 0.00 H \r\n> ATOM 41 N GLY A 6 4.443 -0.203 -2.480 1.00 0.00 N \r\n> ATOM 42 CA GLY A 6 5.765 -0.647 -2.906 1.00 0.00 C \r\n> ATOM 43 C GLY A 6 6.597 -1.116 -1.720 1.00 0.00 C \r\n> ATOM 44 O GLY A 6 6.259 -0.848 -0.567 1.00 0.00 O \r\n> ATOM 45 H GLY A 6 3.727 -0.893 -2.300 1.00 0.00 H \r\n> ATOM 46 1HA GLY A 6 5.661 -1.458 -3.626 1.00 0.00 H \r\n> ATOM 47 2HA GLY A 6 6.276 0.171 -3.414 1.00 0.00 H \r\n> ATOM 48 N GLY A 7 7.688 -1.817 -2.009 1.00 0.00 N \r\n> ATOM 49 CA GLY A 7 8.568 -2.331 -0.967 1.00 0.00 C \r\n> ATOM 50 C GLY A 7 9.813 -1.466 -0.822 1.00 0.00 C \r\n> ATOM 51 O GLY A 7 10.755 -1.830 -0.117 1.00 0.00 O \r\n> ATOM 52 H GLY A 7 7.913 -1.999 -2.977 1.00 0.00 H \r\n> ATOM 53 1HA GLY A 7 8.030 -2.362 -0.019 1.00 0.00 H \r\n> ATOM 54 2HA GLY A 7 8.857 -3.354 -1.206 1.00 0.00 H \r\n> ATOM 55 N GLY A 8 9.813 -0.319 -1.493 1.00 0.00 N \r\n> ATOM 56 CA GLY A 8 10.955 0.586 -1.464 1.00 0.00 C \r\n> ATOM 57 C GLY A 8 10.873 1.539 -0.279 1.00 0.00 C \r\n> ATOM 58 O GLY A 8 11.825 2.260 0.018 1.00 0.00 O \r\n> ATOM 59 H GLY A 8 9.000 -0.069 -2.037 1.00 0.00 H \r\n> ATOM 60 1HA GLY A 8 11.877 0.007 -1.407 1.00 0.00 H \r\n> ATOM 61 2HA GLY A 8 10.991 1.156 -2.392 1.00 0.00 H \r\n> ATOM 62 N CYS A 9 9.729 1.538 0.397 1.00 0.00 N \r\n> ATOM 63 CA CYS A 9 9.540 2.360 1.586 1.00 0.00 C \r\n> ATOM 64 C CYS A 9 9.951 1.610 2.846 1.00 0.00 C \r\n> ATOM 65 O CYS A 9 9.390 0.562 3.166 1.00 0.00 O \r\n> ATOM 66 CB CYS A 9 8.080 2.796 1.712 1.00 0.00 C \r\n> ATOM 67 SG CYS A 9 7.707 3.696 3.236 1.00 0.00 S \r\n> ATOM 68 V1 CYS A 9 6.316 4.750 2.824 1.00 0.00 X \r\n> ATOM 69 H CYS A 9 8.970 0.951 0.079 1.00 0.00 H \r\n> ATOM 70 HA CYS A 9 10.162 3.251 1.493 1.00 0.00 H \r\n> ATOM 71 1HB CYS A 9 7.818 3.437 0.869 1.00 0.00 H \r\n> ATOM 72 2HB CYS A 9 7.434 1.920 1.670 1.00 0.00 H \r\n> ATOM 73 N GLY A 10 10.933 2.152 3.558 1.00 0.00 N \r\n> ATOM 74 CA GLY A 10 11.447 1.515 4.764 1.00 0.00 C \r\n> ATOM 75 C GLY A 10 12.294 2.483 5.580 1.00 0.00 C \r\n> ATOM 76 O GLY A 10 12.474 3.640 5.199 1.00 0.00 O \r\n> ATOM 77 OXT GLY A 10 12.797 2.121 6.608 1.00 0.00 O \r\n> ATOM 78 H GLY A 10 11.333 3.029 3.256 1.00 0.00 H \r\n> ATOM 79 1HA GLY A 10 10.614 1.156 5.369 1.00 0.00 H \r\n> ATOM 80 2HA GLY A 10 12.043 0.645 4.490 1.00 0.00 H \r\n188,198c188,198\r\n< pose -11.5187 1.9333 11.6886 0.00445 0.04416 -1.24447 -1.19377 0 0 0 0 0 0 0.98216 0 0.03087 -6.64131 0 0.57089 0.44869 -7.06097 0 10.9648 0 14.0816 0 13.0903\r\n< GLY:NtermProteinFull_1 -1.85884 0.17676 1.76152 0.00013 0 -0.12564 -1.83806 0 0 0 0 0 0 0 0 0 0 0 0.00905 0 0 0 0.79816 0 0 0 -1.07692\r\n< DALA:C-conjugated_2 -1.43112 0.51342 1.45593 0.00015 0 -0.25717 0.05831 0 0 0 0 0 0 0.49108 0 0.01544 -3.32066 0 0.15319 0 -0.17677 0 1.32468 0 -0.37495 0 -1.5485\r\n< GLY_3 -0.7207 0.07096 0.80501 6e-05 0 -0.02083 0.67067 0 0 0 0 0 0 0 0 0 0 0 0.0148 0 -1.11176 0 0.79816 0 1.02659 0 1.53296\r\n< GLY_4 -0.67104 0.0636 0.81774 5e-05 0 -0.05602 0.24245 0 0 0 0 0 0 0 0 0 0 0 0.0584 0 -1.11479 0 0.79816 0 2.83522 0 2.97379\r\n< GLY_5 -1.46637 0.20277 1.60626 0.00012 0 -0.07479 -0.67404 0 0 0 0 0 0 0 0 0 0 0 0.04351 0 -1.20148 0 0.79816 0 2.66854 0 1.90268\r\n< GLY_6 -1.11726 0.12345 1.40978 7e-05 0 -0.1454 0.43488 0 0 0 0 0 0 0 0 0 0 0 0.25195 0 -1.33667 0 0.79816 0 2.57634 0 2.99528\r\n< GLY_7 -0.68237 0.07831 0.755 5e-05 0 -0.12933 0.44653 0 0 0 0 0 0 0 0 0 0 0 0.00072 0 -1.10165 0 0.79816 0 2.29021 0 2.45563\r\n< GLY_8 -0.81285 0.14284 0.91008 6e-05 0 -0.11405 0.16726 0 0 0 0 0 0 0 0 0 0 0 0.07578 0 -1.04778 0 0.79816 0 1.79748 0 1.917\r\n< CYS:SidechainConjugation_9 -2.32432 0.5509 1.73512 0.0036 0.04416 -0.28421 -0.43402 0 0 0 0 0 0 0.49108 0 0.01544 -3.32066 0 -0.03651 0.44869 0.02993 0 3.25479 0 1.05545 0 1.22944\r\n< GLY:CtermProteinFull_10 -0.4338 0.0103 0.43217 0.00015 0 -0.03704 -0.26775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.2067 0 0.70889\r\n---\r\n> pose -11.0146 1.73704 11.1899 0.00431 0.04082 -1.2645 -0.75568 0 -0.18002 0 0 0 0 0.98296 0 0.03112 4.25293 0 0.48071 0.36842 -6.93515 0 10.9648 0 13.5662 0 23.4692\r\n> GLY:NtermProteinFull_1 -1.80309 0.1622 1.76152 6e-05 0 -0.14663 -1.60539 0 0 0 0 0 0 0 0 0 0 0 0.03634 0 0 0 0.79816 0 0 0 -0.79683\r\n> DALA:C-conjugated_2 -1.33759 0.47281 1.30451 0.00015 0 -0.26576 0.10674 0 0 0 0 0 0 0.49148 0 0.01556 2.12646 0 0.11091 0 -0.14894 0 1.32468 0 -0.39761 0 3.8034\r\n> GLY_3 -0.70756 0.06535 0.79025 6e-05 0 -0.01252 0.44721 0 0 0 0 0 0 0 0 0 0 0 0.16807 0 -1.11177 0 0.79816 0 0.84137 0 1.27863\r\n> GLY_4 -0.73195 0.06686 0.90324 5e-05 0 -0.05418 0.07646 0 0 0 0 0 0 0 0 0 0 0 0.155 0 -1.1139 0 0.79816 0 2.84372 0 2.94347\r\n> GLY_5 -1.53268 0.17593 1.75438 0.00012 0 -0.11353 -0.72494 0 0 0 0 0 0 0 0 0 0 0 0.02711 0 -1.16857 0 0.79816 0 2.85945 0 2.07544\r\n> GLY_6 -0.92816 0.08031 1.15283 0.0001 0 -0.14714 0.37303 0 0 0 0 0 0 0 0 0 0 0 0.00052 0 -1.27848 0 0.79816 0 2.51992 0 2.5711\r\n> GLY_7 -0.69215 0.10849 0.7691 6e-05 0 -0.1429 0.59076 0 0 0 0 0 0 0 0 0 0 0 0.01088 0 -1.11169 0 0.79816 0 2.24991 0 2.58061\r\n> GLY_8 -0.79417 0.08634 0.91681 6e-05 0 -0.08921 0.13752 0 0 0 0 0 0 0 0 0 0 0 0.03921 0 -1.05755 0 0.79816 0 1.79262 0 1.82977\r\n> CYS:SidechainConjugation_9 -2.04272 0.51183 1.41686 0.0035 0.04082 -0.27086 0.03123 0 0 0 0 0 0 0.49148 0 0.01556 2.12646 0 -0.06731 0.36842 0.05576 0 3.25479 0 0.83234 0 6.76816\r\n> GLY:CtermProteinFull_10 -0.44456 0.00691 0.42046 0.00015 0 -0.02176 -0.1883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.02441 0 0.59547\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 3.515 2.920 -0.349 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 2.989 4.866 0.650 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 3.502 5.691 -0.437 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 2.764 5.408 -1.740 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 3.348 5.471 -2.821 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 3.394 7.166 -0.079 1.00 0.00 C \r\n< HETATM 15 V1 DAL A 2 3.983 8.312 -1.346 1.00 0.00 X \r\n< HETATM 16 H DAL A 2 2.582 5.315 1.458 1.00 0.00 H \r\n< HETATM 17 HA DAL A 2 4.552 5.440 -0.587 1.00 0.00 H \r\n< HETATM 18 1HB DAL A 2 3.987 7.369 0.825 1.00 0.00 H \r\n< HETATM 19 2HB DAL A 2 2.341 7.423 0.109 1.00 0.00 H \r\n< ATOM 20 N GLY A 3 1.477 5.095 -1.629 1.00 0.00 N \r\n< ATOM 21 CA GLY A 3 0.686 4.686 -2.783 1.00 0.00 C \r\n< ATOM 22 C GLY A 3 -0.236 5.807 -3.244 1.00 0.00 C \r\n< ATOM 23 O GLY A 3 0.135 6.621 -4.090 1.00 0.00 O \r\n< ATOM 24 H GLY A 3 1.036 5.142 -0.722 1.00 0.00 H \r\n< ATOM 25 1HA GLY A 3 1.352 4.400 -3.597 1.00 0.00 H \r\n< ATOM 26 2HA GLY A 3 0.096 3.807 -2.526 1.00 0.00 H \r\n< ATOM 27 N GLY A 4 -1.440 5.844 -2.683 1.00 0.00 N \r\n< ATOM 28 CA GLY A 4 -2.407 6.885 -3.012 1.00 0.00 C \r\n< ATOM 29 C GLY A 4 -2.253 8.090 -2.093 1.00 0.00 C \r\n< ATOM 30 O GLY A 4 -3.035 9.038 -2.161 1.00 0.00 O \r\n< ATOM 31 H GLY A 4 -1.692 5.133 -2.012 1.00 0.00 H \r\n< ATOM 32 1HA GLY A 4 -2.271 7.193 -4.048 1.00 0.00 H \r\n< ATOM 33 2HA GLY A 4 -3.416 6.484 -2.926 1.00 0.00 H \r\n< ATOM 34 N GLY A 5 -1.240 8.048 -1.235 1.00 0.00 N \r\n< ATOM 35 CA GLY A 5 -1.008 9.115 -0.269 1.00 0.00 C \r\n< ATOM 36 C GLY A 5 -0.226 10.263 -0.894 1.00 0.00 C \r\n< ATOM 37 O GLY A 5 -0.182 11.366 -0.349 1.00 0.00 O \r\n< ATOM 38 H GLY A 5 -0.614 7.255 -1.251 1.00 0.00 H \r\n< ATOM 39 1HA GLY A 5 -1.965 9.482 0.103 1.00 0.00 H \r\n< ATOM 40 2HA GLY A 5 -0.461 8.720 0.586 1.00 0.00 H \r\n< ATOM 41 N GLY A 6 0.391 9.997 -2.040 1.00 0.00 N \r\n< ATOM 42 CA GLY A 6 1.145 11.017 -2.759 1.00 0.00 C \r\n< ATOM 43 C GLY A 6 2.051 10.392 -3.813 1.00 0.00 C \r\n< ATOM 44 O GLY A 6 2.418 9.221 -3.714 1.00 0.00 O \r\n< ATOM 45 H GLY A 6 0.336 9.064 -2.424 1.00 0.00 H \r\n< ATOM 46 1HA GLY A 6 0.455 11.713 -3.234 1.00 0.00 H \r\n< ATOM 47 2HA GLY A 6 1.745 11.591 -2.053 1.00 0.00 H \r\n< ATOM 48 N GLY A 7 2.407 11.180 -4.822 1.00 0.00 N \r\n< ATOM 49 CA GLY A 7 3.315 10.722 -5.867 1.00 0.00 C \r\n< ATOM 50 C GLY A 7 4.767 10.981 -5.488 1.00 0.00 C \r\n< ATOM 51 O GLY A 7 5.685 10.620 -6.224 1.00 0.00 O \r\n< ATOM 52 H GLY A 7 2.040 12.120 -4.865 1.00 0.00 H \r\n< ATOM 53 1HA GLY A 7 3.164 9.657 -6.039 1.00 0.00 H \r\n< ATOM 54 2HA GLY A 7 3.082 11.234 -6.800 1.00 0.00 H \r\n< ATOM 55 N GLY A 8 4.969 11.609 -4.335 1.00 0.00 N \r\n< ATOM 56 CA GLY A 8 6.300 12.036 -3.918 1.00 0.00 C \r\n< ATOM 57 C GLY A 8 6.955 10.995 -3.019 1.00 0.00 C \r\n< ATOM 58 O GLY A 8 8.071 11.192 -2.537 1.00 0.00 O \r\n< ATOM 59 H GLY A 8 4.181 11.796 -3.731 1.00 0.00 H \r\n< ATOM 60 1HA GLY A 8 6.920 12.205 -4.797 1.00 0.00 H \r\n< ATOM 61 2HA GLY A 8 6.228 12.986 -3.388 1.00 0.00 H \r\n< ATOM 62 N CYS A 9 6.256 9.887 -2.797 1.00 0.00 N \r\n< ATOM 63 CA CYS A 9 6.682 8.896 -1.816 1.00 0.00 C \r\n< ATOM 64 C CYS A 9 8.046 8.319 -2.173 1.00 0.00 C \r\n< ATOM 65 O CYS A 9 8.375 8.159 -3.348 1.00 0.00 O \r\n< ATOM 66 CB CYS A 9 5.663 7.761 -1.722 1.00 0.00 C \r\n< ATOM 67 SG CYS A 9 3.981 8.308 -1.341 1.00 0.00 S \r\n< ATOM 68 V1 CYS A 9 3.397 7.171 -0.084 1.00 0.00 X \r\n< ATOM 69 H CYS A 9 5.408 9.728 -3.322 1.00 0.00 H \r\n< ATOM 70 HA CYS A 9 6.753 9.381 -0.843 1.00 0.00 H \r\n< ATOM 71 1HB CYS A 9 5.635 7.217 -2.666 1.00 0.00 H \r\n< ATOM 72 2HB CYS A 9 5.972 7.058 -0.948 1.00 0.00 H \r\n< ATOM 73 N GLY A 10 8.836 8.007 -1.151 1.00 0.00 N \r\n< ATOM 74 CA GLY A 10 10.142 7.391 -1.353 1.00 0.00 C \r\n< ATOM 75 C GLY A 10 10.659 6.761 -0.066 1.00 0.00 C \r\n< ATOM 76 O GLY A 10 9.996 6.810 0.970 1.00 0.00 O \r\n< ATOM 77 OXT GLY A 10 11.724 6.208 -0.054 1.00 0.00 O \r\n< ATOM 78 H GLY A 10 8.524 8.202 -0.211 1.00 0.00 H \r\n< ATOM 79 1HA GLY A 10 10.069 6.631 -2.131 1.00 0.00 H \r\n< ATOM 80 2HA GLY A 10 10.849 8.143 -1.704 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 4.633 -1.685 -2.239 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 4.363 0.533 -1.973 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 4.424 0.825 -3.400 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 3.380 0.029 -4.171 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 3.608 -0.371 -5.312 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 4.239 2.316 -3.643 1.00 0.00 C \r\n> HETATM 15 V1 DAL A 2 3.845 2.775 -5.346 1.00 0.00 X \r\n> HETATM 16 H DAL A 2 4.213 1.290 -1.321 1.00 0.00 H \r\n> HETATM 17 HA DAL A 2 5.408 0.527 -3.764 1.00 0.00 H \r\n> HETATM 18 1HB DAL A 2 5.166 2.848 -3.383 1.00 0.00 H \r\n> HETATM 19 2HB DAL A 2 3.415 2.690 -3.020 1.00 0.00 H \r\n> ATOM 20 N GLY A 3 2.232 -0.198 -3.541 1.00 0.00 N \r\n> ATOM 21 CA GLY A 3 1.099 -0.823 -4.213 1.00 0.00 C \r\n> ATOM 22 C GLY A 3 1.435 -2.241 -4.655 1.00 0.00 C \r\n> ATOM 23 O GLY A 3 0.733 -2.827 -5.479 1.00 0.00 O \r\n> ATOM 24 H GLY A 3 2.142 0.070 -2.571 1.00 0.00 H \r\n> ATOM 25 1HA GLY A 3 0.242 -0.841 -3.540 1.00 0.00 H \r\n> ATOM 26 2HA GLY A 3 0.815 -0.225 -5.079 1.00 0.00 H \r\n> ATOM 27 N GLY A 4 2.514 -2.787 -4.104 1.00 0.00 N \r\n> ATOM 28 CA GLY A 4 2.914 -4.158 -4.400 1.00 0.00 C \r\n> ATOM 29 C GLY A 4 4.000 -4.196 -5.467 1.00 0.00 C \r\n> ATOM 30 O GLY A 4 4.270 -5.243 -6.055 1.00 0.00 O \r\n> ATOM 31 H GLY A 4 3.070 -2.240 -3.464 1.00 0.00 H \r\n> ATOM 32 1HA GLY A 4 3.276 -4.635 -3.490 1.00 0.00 H \r\n> ATOM 33 2HA GLY A 4 2.047 -4.725 -4.737 1.00 0.00 H \r\n> ATOM 34 N GLY A 5 4.621 -3.048 -5.714 1.00 0.00 N \r\n> ATOM 35 CA GLY A 5 5.755 -2.970 -6.628 1.00 0.00 C \r\n> ATOM 36 C GLY A 5 5.476 -2.001 -7.769 1.00 0.00 C \r\n> ATOM 37 O GLY A 5 5.636 -2.344 -8.941 1.00 0.00 O \r\n> ATOM 38 H GLY A 5 4.300 -2.207 -5.256 1.00 0.00 H \r\n> ATOM 39 1HA GLY A 5 6.641 -2.650 -6.081 1.00 0.00 H \r\n> ATOM 40 2HA GLY A 5 5.966 -3.961 -7.030 1.00 0.00 H \r\n> ATOM 41 N GLY A 6 5.060 -0.788 -7.421 1.00 0.00 N \r\n> ATOM 42 CA GLY A 6 4.765 0.236 -8.416 1.00 0.00 C \r\n> ATOM 43 C GLY A 6 3.298 0.200 -8.825 1.00 0.00 C \r\n> ATOM 44 O GLY A 6 2.946 0.579 -9.942 1.00 0.00 O \r\n> ATOM 45 H GLY A 6 4.944 -0.570 -6.442 1.00 0.00 H \r\n> ATOM 46 1HA GLY A 6 5.010 1.217 -8.011 1.00 0.00 H \r\n> ATOM 47 2HA GLY A 6 5.394 0.083 -9.292 1.00 0.00 H \r\n> ATOM 48 N GLY A 7 2.446 -0.257 -7.914 1.00 0.00 N \r\n> ATOM 49 CA GLY A 7 1.036 -0.468 -8.221 1.00 0.00 C \r\n> ATOM 50 C GLY A 7 0.270 0.848 -8.223 1.00 0.00 C \r\n> ATOM 51 O GLY A 7 -0.679 1.027 -7.460 1.00 0.00 O \r\n> ATOM 52 H GLY A 7 2.783 -0.463 -6.984 1.00 0.00 H \r\n> ATOM 53 1HA GLY A 7 0.944 -0.949 -9.194 1.00 0.00 H \r\n> ATOM 54 2HA GLY A 7 0.601 -1.145 -7.485 1.00 0.00 H \r\n> ATOM 55 N GLY A 8 0.687 1.768 -9.087 1.00 0.00 N \r\n> ATOM 56 CA GLY A 8 -0.015 3.035 -9.255 1.00 0.00 C \r\n> ATOM 57 C GLY A 8 0.491 4.080 -8.268 1.00 0.00 C \r\n> ATOM 58 O GLY A 8 -0.018 5.200 -8.220 1.00 0.00 O \r\n> ATOM 59 H GLY A 8 1.511 1.585 -9.641 1.00 0.00 H \r\n> ATOM 60 1HA GLY A 8 0.124 3.395 -10.274 1.00 0.00 H \r\n> ATOM 61 2HA GLY A 8 -1.084 2.881 -9.111 1.00 0.00 H \r\n> ATOM 62 N CYS A 9 1.495 3.707 -7.482 1.00 0.00 N \r\n> ATOM 63 CA CYS A 9 2.076 4.614 -6.499 1.00 0.00 C \r\n> ATOM 64 C CYS A 9 3.338 5.275 -7.038 1.00 0.00 C \r\n> ATOM 65 O CYS A 9 3.893 4.845 -8.049 1.00 0.00 O \r\n> ATOM 66 CB CYS A 9 2.410 3.865 -5.209 1.00 0.00 C \r\n> ATOM 67 SG CYS A 9 3.846 2.773 -5.339 1.00 0.00 S \r\n> ATOM 68 V1 CYS A 9 4.238 2.317 -3.650 1.00 0.00 X \r\n> ATOM 69 H CYS A 9 1.866 2.772 -7.568 1.00 0.00 H \r\n> ATOM 70 HA CYS A 9 1.346 5.390 -6.271 1.00 0.00 H \r\n> ATOM 71 1HB CYS A 9 2.604 4.583 -4.411 1.00 0.00 H \r\n> ATOM 72 2HB CYS A 9 1.555 3.263 -4.906 1.00 0.00 H \r\n> ATOM 73 N GLY A 10 3.787 6.324 -6.357 1.00 0.00 N \r\n> ATOM 74 CA GLY A 10 5.022 7.005 -6.726 1.00 0.00 C \r\n> ATOM 75 C GLY A 10 5.122 8.368 -6.052 1.00 0.00 C \r\n> ATOM 76 O GLY A 10 4.229 8.769 -5.305 1.00 0.00 O \r\n> ATOM 77 OXT GLY A 10 6.079 9.065 -6.247 1.00 0.00 O \r\n> ATOM 78 H GLY A 10 3.259 6.658 -5.563 1.00 0.00 H \r\n> ATOM 79 1HA GLY A 10 5.876 6.391 -6.440 1.00 0.00 H \r\n> ATOM 80 2HA GLY A 10 5.062 7.126 -7.808 1.00 0.00 H \r\n188,198c188,198\r\n< pose -12.4582 2.34004 11.6455 0.00327 0.0116 -1.4428 7.61464 0 0 0 0 0 0 0.9827 0 0.03092 -5.54193 0 1.02756 0.67387 -6.66424 0 10.9648 0 13.7775 0 22.9651\r\n< GLY:NtermProteinFull_1 -0.66105 0.15152 0.91391 0.00014 0 -0.20653 1.43645 0 0 0 0 0 0 0 0 0 0 0 0.00143 0 0 0 0.79816 0 0 0 2.43403\r\n< DALA:C-conjugated_2 -1.47239 0.38468 1.07198 0.00022 0 -0.13211 1.70444 0 0 0 0 0 0 0.49135 0 0.01546 -2.77096 0 0.35684 0 -0.32323 0 1.32468 0 -0.32466 0 0.3263\r\n< GLY_3 -1.64632 0.27769 1.96879 9e-05 0 -0.32647 1.61252 0 0 0 0 0 0 0 0 0 0 0 0.01249 0 -1.04107 0 0.79816 0 2.02609 0 3.68198\r\n< GLY_4 -0.66312 0.091 0.75084 5e-05 0 -0.09227 0.56331 0 0 0 0 0 0 0 0 0 0 0 0.02536 0 -1.08795 0 0.79816 0 3.30011 0 3.68548\r\n< GLY_5 -1.00497 0.14671 0.80246 7e-05 0 -0.0978 0.49879 0 0 0 0 0 0 0 0 0 0 0 0.01389 0 -1.01686 0 0.79816 0 1.79894 0 1.9394\r\n< GLY_6 -2.06968 0.37646 2.03782 9e-05 0 -0.22102 1.12783 0 0 0 0 0 0 0 0 0 0 0 0.03652 0 -1.36008 0 0.79816 0 2.47013 0 3.19624\r\n< GLY_7 -0.74662 0.09747 0.75161 5e-05 0 -0.09739 0.61922 0 0 0 0 0 0 0 0 0 0 0 0.21301 0 -1.07527 0 0.79816 0 2.45919 0 3.01943\r\n< GLY_8 -1.01173 0.15774 1.09053 5e-05 0 -0.10194 0.12753 0 0 0 0 0 0 0 0 0 0 0 0.40251 0 -1.10087 0 0.79816 0 1.70712 0 2.0691\r\n< CYS:SidechainConjugation_9 -2.84035 0.65115 1.85491 0.00236 0.0116 -0.17802 0.05498 0 0 0 0 0 0 0.49135 0 0.01546 -2.77096 0 -0.0345 0.67387 0.34108 0 3.25479 0 0.60454 0 2.13226\r\n< GLY:CtermProteinFull_10 -0.34199 0.00561 0.40262 0.00015 0 0.01075 -0.13043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.26394 0 0.48093\r\n---\r\n> pose -17.2905 3.06113 16.5151 0.00477 0.04667 -0.8029 -6.23713 0 -3.53486 -1.36421 0 0 0 0.98296 0 0.03079 2.54993 0 0.64195 0.83932 -5.91097 0 10.9648 0 16.9322 0 17.4289\r\n> GLY:NtermProteinFull_1 -1.05551 0.21007 1.27711 5e-05 0 -0.02412 -0.59724 0 0 0 0 0 0 0 0 0 0 0 0.04672 0 0 0 0.79816 0 0 0 0.65524\r\n> DALA:C-conjugated_2 -2.71409 0.80811 2.83094 0.00022 0 -0.07558 -2.37647 0 0 0 0 0 0 0.49148 0 0.01539 1.27496 0 0.10919 0 -0.40475 0 1.32468 0 -0.28169 0 1.00239\r\n> GLY_3 -2.23956 0.26806 1.78681 6e-05 0 -0.18317 0.20756 0 0 0 0 0 0 0 0 0 0 0 0.03578 0 -0.56086 0 0.79816 0 1.04794 0 1.16078\r\n> GLY_4 -1.38246 0.46948 1.61413 6e-05 0 -0.06848 -0.35439 0 0 0 0 0 0 0 0 0 0 0 0.15543 0 -1.09936 0 0.79816 0 2.35543 0 2.488\r\n> GLY_5 -1.43553 0.07718 1.71173 0.00014 0 -0.11622 0.08199 0 0 0 0 0 0 0 0 0 0 0 0.00057 0 -1.09088 0 0.79816 0 3.44479 0 3.47194\r\n> GLY_6 -2.09876 0.37098 1.90421 9e-05 0 0.05247 -1.47371 0 0 0 0 0 0 0 0 0 0 0 0.21471 0 -1.06823 0 0.79816 0 3.57487 0 2.27479\r\n> GLY_7 -2.38759 0.15439 2.29165 0.00015 0 -0.13412 -0.39426 0 0 0 0 0 0 0 0 0 0 0 0.09967 0 -0.51116 0 0.79816 0 3.08875 0 3.00566\r\n> GLY_8 -0.90882 0.30567 1.13216 5e-05 0 0.02511 -1.059 0 0 0 0 0 0 0 0 0 0 0 0.0005 0 -1.07143 0 0.79816 0 2.77123 0 1.99363\r\n> CYS:SidechainConjugation_9 -2.703 0.38813 1.68661 0.00378 0.04667 -0.2404 -0.14859 0 0 0 0 0 0 0.49148 0 0.01539 1.27496 0 -0.02062 0.83932 -0.10429 0 3.25479 0 0.88461 0 5.66884\r\n> GLY:CtermProteinFull_10 -0.36523 0.00907 0.27975 0.00015 0 -0.03839 -0.12302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.04625 0 0.60675\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_lanthionine/S_0005.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_lanthionine/S_0005.pdb\r\n11,90c11,90\r\n< ATOM 1 N GLY A 1 3.864 -2.061 -2.520 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 5.068 -1.270 -2.290 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 4.724 0.114 -1.757 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 4.510 0.293 -0.558 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 4.118 -2.962 -2.869 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 3.364 -2.165 -1.660 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 3.283 -1.597 -3.188 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 5.713 -1.788 -1.581 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 5.625 -1.178 -3.222 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 4.674 1.093 -2.654 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 4.361 2.465 -2.275 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 5.591 3.181 -1.733 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 6.708 2.956 -2.198 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 3.787 3.225 -3.462 1.00 0.00 C \r\n< HETATM 15 V1 DAL A 2 2.080 2.812 -3.888 1.00 0.00 X \r\n< HETATM 16 H DAL A 2 4.857 0.880 -3.625 1.00 0.00 H \r\n< HETATM 17 HA DAL A 2 3.615 2.435 -1.481 1.00 0.00 H \r\n< HETATM 18 1HB DAL A 2 4.391 3.019 -4.357 1.00 0.00 H \r\n< HETATM 19 2HB DAL A 2 3.803 4.305 -3.249 1.00 0.00 H \r\n< ATOM 20 N GLY A 3 5.380 4.046 -0.746 1.00 0.00 N \r\n< ATOM 21 CA GLY A 3 6.440 4.912 -0.246 1.00 0.00 C \r\n< ATOM 22 C GLY A 3 6.310 6.322 -0.806 1.00 0.00 C \r\n< ATOM 23 O GLY A 3 7.258 6.865 -1.374 1.00 0.00 O \r\n< ATOM 24 H GLY A 3 4.460 4.104 -0.332 1.00 0.00 H \r\n< ATOM 25 1HA GLY A 3 6.401 4.944 0.843 1.00 0.00 H \r\n< ATOM 26 2HA GLY A 3 7.410 4.496 -0.520 1.00 0.00 H \r\n< ATOM 27 N GLY A 4 5.130 6.911 -0.644 1.00 0.00 N \r\n< ATOM 28 CA GLY A 4 4.863 8.248 -1.162 1.00 0.00 C \r\n< ATOM 29 C GLY A 4 4.151 8.184 -2.507 1.00 0.00 C \r\n< ATOM 30 O GLY A 4 4.077 9.179 -3.229 1.00 0.00 O \r\n< ATOM 31 H GLY A 4 4.399 6.421 -0.148 1.00 0.00 H \r\n< ATOM 32 1HA GLY A 4 4.251 8.799 -0.448 1.00 0.00 H \r\n< ATOM 33 2HA GLY A 4 5.801 8.791 -1.268 1.00 0.00 H \r\n< ATOM 34 N GLY A 5 3.628 7.009 -2.840 1.00 0.00 N \r\n< ATOM 35 CA GLY A 5 2.914 6.816 -4.096 1.00 0.00 C \r\n< ATOM 36 C GLY A 5 1.439 7.166 -3.951 1.00 0.00 C \r\n< ATOM 37 O GLY A 5 0.709 7.243 -4.940 1.00 0.00 O \r\n< ATOM 38 H GLY A 5 3.728 6.229 -2.206 1.00 0.00 H \r\n< ATOM 39 1HA GLY A 5 3.365 7.437 -4.870 1.00 0.00 H \r\n< ATOM 40 2HA GLY A 5 3.016 5.779 -4.417 1.00 0.00 H \r\n< ATOM 41 N GLY A 6 1.006 7.379 -2.713 1.00 0.00 N \r\n< ATOM 42 CA GLY A 6 -0.371 7.776 -2.441 1.00 0.00 C \r\n< ATOM 43 C GLY A 6 -1.220 6.578 -2.036 1.00 0.00 C \r\n< ATOM 44 O GLY A 6 -2.372 6.731 -1.629 1.00 0.00 O \r\n< ATOM 45 H GLY A 6 1.646 7.262 -1.941 1.00 0.00 H \r\n< ATOM 46 1HA GLY A 6 -0.383 8.521 -1.646 1.00 0.00 H \r\n< ATOM 47 2HA GLY A 6 -0.796 8.245 -3.328 1.00 0.00 H \r\n< ATOM 48 N GLY A 7 -0.645 5.386 -2.151 1.00 0.00 N \r\n< ATOM 49 CA GLY A 7 -1.339 4.161 -1.771 1.00 0.00 C \r\n< ATOM 50 C GLY A 7 -1.908 3.450 -2.991 1.00 0.00 C \r\n< ATOM 51 O GLY A 7 -2.102 4.059 -4.043 1.00 0.00 O \r\n< ATOM 52 H GLY A 7 0.297 5.326 -2.510 1.00 0.00 H \r\n< ATOM 53 1HA GLY A 7 -0.649 3.499 -1.248 1.00 0.00 H \r\n< ATOM 54 2HA GLY A 7 -2.144 4.400 -1.076 1.00 0.00 H \r\n< ATOM 55 N GLY A 8 -2.175 2.156 -2.845 1.00 0.00 N \r\n< ATOM 56 CA GLY A 8 -2.668 1.346 -3.952 1.00 0.00 C \r\n< ATOM 57 C GLY A 8 -1.526 0.879 -4.845 1.00 0.00 C \r\n< ATOM 58 O GLY A 8 -1.731 0.556 -6.015 1.00 0.00 O \r\n< ATOM 59 H GLY A 8 -2.033 1.724 -1.944 1.00 0.00 H \r\n< ATOM 60 1HA GLY A 8 -3.205 0.482 -3.560 1.00 0.00 H \r\n< ATOM 61 2HA GLY A 8 -3.380 1.926 -4.539 1.00 0.00 H \r\n< ATOM 62 N CYS A 9 -0.321 0.845 -4.286 1.00 0.00 N \r\n< ATOM 63 CA CYS A 9 0.879 0.574 -5.068 1.00 0.00 C \r\n< ATOM 64 C CYS A 9 1.019 -0.913 -5.365 1.00 0.00 C \r\n< ATOM 65 O CYS A 9 1.891 -1.587 -4.816 1.00 0.00 O \r\n< ATOM 66 CB CYS A 9 2.125 1.060 -4.327 1.00 0.00 C \r\n< ATOM 67 SG CYS A 9 2.087 2.814 -3.887 1.00 0.00 S \r\n< ATOM 68 V1 CYS A 9 3.780 3.224 -3.463 1.00 0.00 X \r\n< ATOM 69 H CYS A 9 -0.234 1.012 -3.293 1.00 0.00 H \r\n< ATOM 70 HA CYS A 9 0.805 1.112 -6.013 1.00 0.00 H \r\n< ATOM 71 1HB CYS A 9 2.251 0.484 -3.409 1.00 0.00 H \r\n< ATOM 72 2HB CYS A 9 3.007 0.886 -4.944 1.00 0.00 H \r\n< ATOM 73 N GLY A 10 0.155 -1.421 -6.237 1.00 0.00 N \r\n< ATOM 74 CA GLY A 10 0.175 -2.832 -6.603 1.00 0.00 C \r\n< ATOM 75 C GLY A 10 0.924 -3.051 -7.911 1.00 0.00 C \r\n< ATOM 76 O GLY A 10 1.420 -2.103 -8.520 1.00 0.00 O \r\n< ATOM 77 OXT GLY A 10 1.036 -4.158 -8.360 1.00 0.00 O \r\n< ATOM 78 H GLY A 10 -0.534 -0.813 -6.658 1.00 0.00 H \r\n< ATOM 79 1HA GLY A 10 0.648 -3.407 -5.808 1.00 0.00 H \r\n< ATOM 80 2HA GLY A 10 -0.847 -3.197 -6.699 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 -3.372 7.063 -1.837 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 -2.789 6.747 -0.539 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 -1.269 6.829 -0.583 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 -0.704 7.843 -0.993 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 -4.368 7.002 -1.780 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 -3.110 7.991 -2.104 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 -3.037 6.414 -2.520 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 -3.173 7.439 0.210 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 -3.095 5.745 -0.237 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 -0.611 5.755 -0.157 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 0.846 5.700 -0.157 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 1.439 6.792 0.723 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 2.504 7.333 0.426 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 1.324 4.331 0.304 1.00 0.00 C \r\n> HETATM 15 V1 DAL A 2 3.116 4.144 0.434 1.00 0.00 X \r\n> HETATM 16 H DAL A 2 -1.134 4.957 0.174 1.00 0.00 H \r\n> HETATM 17 HA DAL A 2 1.191 5.869 -1.177 1.00 0.00 H \r\n> HETATM 18 1HB DAL A 2 0.980 3.563 -0.405 1.00 0.00 H \r\n> HETATM 19 2HB DAL A 2 0.914 4.116 1.303 1.00 0.00 H \r\n> ATOM 20 N GLY A 3 0.743 7.113 1.809 1.00 0.00 N \r\n> ATOM 21 CA GLY A 3 1.214 8.121 2.751 1.00 0.00 C \r\n> ATOM 22 C GLY A 3 2.516 7.688 3.414 1.00 0.00 C \r\n> ATOM 23 O GLY A 3 2.553 6.695 4.141 1.00 0.00 O \r\n> ATOM 24 H GLY A 3 -0.136 6.647 1.985 1.00 0.00 H \r\n> ATOM 25 1HA GLY A 3 1.364 9.065 2.229 1.00 0.00 H \r\n> ATOM 26 2HA GLY A 3 0.453 8.291 3.512 1.00 0.00 H \r\n> ATOM 27 N GLY A 4 3.582 8.439 3.160 1.00 0.00 N \r\n> ATOM 28 CA GLY A 4 4.913 8.061 3.618 1.00 0.00 C \r\n> ATOM 29 C GLY A 4 5.908 8.040 2.465 1.00 0.00 C \r\n> ATOM 30 O GLY A 4 7.109 8.219 2.666 1.00 0.00 O \r\n> ATOM 31 H GLY A 4 3.467 9.295 2.635 1.00 0.00 H \r\n> ATOM 32 1HA GLY A 4 5.248 8.764 4.381 1.00 0.00 H \r\n> ATOM 33 2HA GLY A 4 4.871 7.077 4.085 1.00 0.00 H \r\n> ATOM 34 N GLY A 5 5.401 7.821 1.257 1.00 0.00 N \r\n> ATOM 35 CA GLY A 5 6.211 7.947 0.051 1.00 0.00 C \r\n> ATOM 36 C GLY A 5 6.854 6.617 -0.322 1.00 0.00 C \r\n> ATOM 37 O GLY A 5 7.078 5.763 0.536 1.00 0.00 O \r\n> ATOM 38 H GLY A 5 4.429 7.561 1.171 1.00 0.00 H \r\n> ATOM 39 1HA GLY A 5 5.588 8.297 -0.771 1.00 0.00 H \r\n> ATOM 40 2HA GLY A 5 6.985 8.697 0.210 1.00 0.00 H \r\n> ATOM 41 N GLY A 6 7.148 6.447 -1.606 1.00 0.00 N \r\n> ATOM 42 CA GLY A 6 7.888 5.282 -2.075 1.00 0.00 C \r\n> ATOM 43 C GLY A 6 7.147 3.991 -1.750 1.00 0.00 C \r\n> ATOM 44 O GLY A 6 5.917 3.953 -1.751 1.00 0.00 O \r\n> ATOM 45 H GLY A 6 6.850 7.143 -2.275 1.00 0.00 H \r\n> ATOM 46 1HA GLY A 6 8.040 5.357 -3.152 1.00 0.00 H \r\n> ATOM 47 2HA GLY A 6 8.874 5.266 -1.611 1.00 0.00 H \r\n> ATOM 48 N GLY A 7 7.903 2.935 -1.473 1.00 0.00 N \r\n> ATOM 49 CA GLY A 7 7.320 1.647 -1.115 1.00 0.00 C \r\n> ATOM 50 C GLY A 7 7.343 1.431 0.392 1.00 0.00 C \r\n> ATOM 51 O GLY A 7 7.100 0.325 0.875 1.00 0.00 O \r\n> ATOM 52 H GLY A 7 8.908 3.026 -1.510 1.00 0.00 H \r\n> ATOM 53 1HA GLY A 7 6.293 1.600 -1.477 1.00 0.00 H \r\n> ATOM 54 2HA GLY A 7 7.871 0.848 -1.610 1.00 0.00 H \r\n> ATOM 55 N GLY A 8 7.637 2.495 1.133 1.00 0.00 N \r\n> ATOM 56 CA GLY A 8 7.745 2.411 2.585 1.00 0.00 C \r\n> ATOM 57 C GLY A 8 6.416 2.737 3.255 1.00 0.00 C \r\n> ATOM 58 O GLY A 8 6.280 2.621 4.473 1.00 0.00 O \r\n> ATOM 59 H GLY A 8 7.790 3.383 0.678 1.00 0.00 H \r\n> ATOM 60 1HA GLY A 8 8.064 1.409 2.869 1.00 0.00 H \r\n> ATOM 61 2HA GLY A 8 8.511 3.103 2.933 1.00 0.00 H \r\n> ATOM 62 N CYS A 9 5.439 3.144 2.453 1.00 0.00 N \r\n> ATOM 63 CA CYS A 9 4.125 3.510 2.970 1.00 0.00 C \r\n> ATOM 64 C CYS A 9 3.184 2.312 2.980 1.00 0.00 C \r\n> ATOM 65 O CYS A 9 3.459 1.289 2.353 1.00 0.00 O \r\n> ATOM 66 CB CYS A 9 3.509 4.629 2.130 1.00 0.00 C \r\n> ATOM 67 SG CYS A 9 3.109 4.145 0.434 1.00 0.00 S \r\n> ATOM 68 V1 CYS A 9 1.331 4.330 0.305 1.00 0.00 X \r\n> ATOM 69 H CYS A 9 5.610 3.202 1.459 1.00 0.00 H \r\n> ATOM 70 HA CYS A 9 4.244 3.868 3.993 1.00 0.00 H \r\n> ATOM 71 1HB CYS A 9 2.592 4.979 2.606 1.00 0.00 H \r\n> ATOM 72 2HB CYS A 9 4.197 5.473 2.087 1.00 0.00 H \r\n> ATOM 73 N GLY A 10 2.073 2.446 3.696 1.00 0.00 N \r\n> ATOM 74 CA GLY A 10 1.015 1.443 3.663 1.00 0.00 C \r\n> ATOM 75 C GLY A 10 -0.206 1.954 2.910 1.00 0.00 C \r\n> ATOM 76 O GLY A 10 -0.218 3.084 2.422 1.00 0.00 O \r\n> ATOM 77 OXT GLY A 10 -1.172 1.253 2.788 1.00 0.00 O \r\n> ATOM 78 H GLY A 10 1.957 3.263 4.278 1.00 0.00 H \r\n> ATOM 79 1HA GLY A 10 1.388 0.536 3.186 1.00 0.00 H \r\n> ATOM 80 2HA GLY A 10 0.734 1.177 4.682 1.00 0.00 H \r\n188,198c188,198\r\n< pose -12.3896 1.92652 11.1152 0.00551 0.01699 -0.45635 2.27935 0 -1.12327 -1.45433 0 0 0 0.98229 0 0.03084 -7.49596 0 0.55468 0.48443 -6.11001 0 10.9648 0 14.527 0 13.8581\r\n< GLY:NtermProteinFull_1 -1.12439 0.02539 1.38827 8e-05 0 0.13922 -1.47516 0 0 0 0 0 0 0 0 0 0 0 0.00024 0 0 0 0.79816 0 0 0 -0.24818\r\n< DALA:C-conjugated_2 -1.42676 0.50293 0.79804 0.00015 0 -0.15623 1.04079 0 0 0 0 0 0 0.49115 0 0.01542 -3.74798 0 0.11134 0 0.0513 0 1.32468 0 -0.11225 0 -1.10741\r\n< GLY_3 -0.76814 0.05524 0.81926 0.00015 0 -0.07883 1.03378 0 0 0 0 0 0 0 0 0 0 0 0.01326 0 -1.05136 0 0.79816 0 1.84364 0 2.66516\r\n< GLY_4 -0.75777 0.09969 0.71465 6e-05 0 -0.09938 1.24131 0 0 0 0 0 0 0 0 0 0 0 0.00074 0 -1.0979 0 0.79816 0 2.95643 0 3.85599\r\n< GLY_5 -1.5859 0.18243 1.03315 6e-05 0 -0.13955 1.47794 0 0 0 0 0 0 0 0 0 0 0 0.0374 0 -1.06039 0 0.79816 0 1.81072 0 2.55402\r\n< GLY_6 -0.76432 0.12028 0.86594 5e-05 0 -0.08595 0.47561 0 0 0 0 0 0 0 0 0 0 0 0.00884 0 -1.10897 0 0.79816 0 1.74277 0 2.05241\r\n< GLY_7 -1.43092 0.13506 1.20599 9e-05 0 -0.13884 0.94827 0 0 0 0 0 0 0 0 0 0 0 0.04098 0 -1.31903 0 0.79816 0 2.20963 0 2.44939\r\n< GLY_8 -0.846 0.14981 1.02805 8e-05 0 0.02391 -0.20222 0 0 0 0 0 0 0 0 0 0 0 0.31373 0 -0.98312 0 0.79816 0 2.16047 0 2.44287\r\n< CYS:SidechainConjugation_9 -3.11943 0.50808 2.31074 0.00466 0.01699 0.04895 -1.31506 0 0 0 0 0 0 0.49115 0 0.01542 -3.74798 0 0.02815 0.48443 0.45945 0 3.25479 0 1.39954 0 0.83988\r\n< GLY:CtermProteinFull_10 -0.56596 0.14761 0.95115 0.00014 0 0.03033 -0.94591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.5161 0 0.93161\r\n---\r\n> pose -16.3448 2.44758 15.3528 0.00389 0.04473 -1.0987 -5.63881 0 -2.81808 0 0 0 0 0.98211 0 0.03072 3.54756 0 0.93826 0.70103 -6.96137 0 10.9648 0 14.3502 0 16.5018\r\n> GLY:NtermProteinFull_1 -0.54104 0.15365 0.5813 3e-05 0 -0.08932 0.4278 0 0 0 0 0 0 0 0 0 0 0 0.00138 0 0 0 0.79816 0 0 0 1.33195\r\n> DALA:C-conjugated_2 -2.09602 0.41229 1.97427 0.00022 0 -0.06396 -2.8827 0 -0.38696 0 0 0 0 0.49105 0 0.01536 1.77378 0 -0.06371 0 -0.34189 0 1.32468 0 -0.31996 0 -0.16355\r\n> GLY_3 -1.77411 0.52376 1.6381 3e-05 0 -0.29014 0.06771 0 0 0 0 0 0 0 0 0 0 0 0.22467 0 -0.89657 0 0.79816 0 1.05414 0 1.34576\r\n> GLY_4 -1.23749 0.05774 0.9712 9e-05 0 0.04952 0.16032 0 0 0 0 0 0 0 0 0 0 0 0.35885 0 -1.10507 0 0.79816 0 3.05342 0 3.10674\r\n> GLY_5 -2.08536 0.08644 2.44668 7e-05 0 -0.0697 -1.61182 0 0 0 0 0 0 0 0 0 0 0 0.22905 0 -1.35308 0 0.79816 0 2.98195 0 1.42241\r\n> GLY_6 -1.02425 0.10669 1.19406 5e-05 0 -0.24795 0.64183 0 0 0 0 0 0 0 0 0 0 0 0.01133 0 -1.00568 0 0.79816 0 2.60366 0 3.0779\r\n> GLY_7 -0.91729 0.0923 0.90506 6e-05 0 -0.02005 0.4953 0 0 0 0 0 0 0 0 0 0 0 0.03369 0 -1.11048 0 0.79816 0 2.31836 0 2.59513\r\n> GLY_8 -1.09674 0.10282 1.27059 5e-05 0 -0.0496 -0.5627 0 0 0 0 0 0 0 0 0 0 0 0.00672 0 -1.08889 0 0.79816 0 1.86938 0 1.24979\r\n> CYS:SidechainConjugation_9 -4.51743 0.78228 2.93984 0.00316 0.04473 -0.42774 0.02506 0 0 0 0 0 0 0.49105 0 0.01536 1.77378 0 0.13628 0.70103 -0.05971 0 3.25479 0 0.82065 0 5.98312\r\n> GLY:CtermProteinFull_10 -1.05511 0.1296 1.43165 0.00014 0 0.11024 -2.39962 0 -0.38696 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.03139 0 -1.40329\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\n3,6c3,6\r\n< SCORE: 7.412 0.031 0.982 0.000 0.000 -7.083 0.000 -12.147 0.746 -5.123 0.004 0.046 1.531 11.855 0.000 0.000 0.000 -1.931 -0.578 0.000 0.223 -6.779 0.000 14.670 10.965 0.000 0.000 S_0001\r\n< SCORE: 13.090 0.031 0.982 0.000 0.000 -6.641 0.000 -11.519 0.449 -1.194 0.004 0.044 1.933 11.689 0.000 0.000 0.000 0.000 -1.244 0.000 0.571 -7.061 0.000 14.082 10.965 0.000 0.000 S_0003\r\n< SCORE: 22.965 0.031 0.983 0.000 0.000 -5.542 0.000 -12.458 0.674 7.615 0.003 0.012 2.340 11.645 0.000 0.000 0.000 0.000 -1.443 0.000 1.028 -6.664 0.000 13.778 10.965 0.000 0.000 S_0004\r\n< SCORE: 13.858 0.031 0.982 0.000 0.000 -7.496 0.000 -12.390 0.484 2.279 0.006 0.017 1.927 11.115 0.000 -1.454 0.000 -1.123 -0.456 0.000 0.555 -6.110 0.000 14.527 10.965 0.000 0.000 S_0005\r\n---\r\n> SCORE: 28.918 0.031 0.993 0.000 0.000 4.612 0.000 -11.902 0.763 3.208 0.006 0.053 2.269 10.672 0.000 0.000 0.000 0.000 -1.627 0.000 1.683 -6.845 0.000 14.038 10.965 0.000 0.000 S_0001\r\n> SCORE: 23.469 0.031 0.983 0.000 0.000 4.253 0.000 -11.015 0.368 -0.756 0.004 0.041 1.737 11.190 0.000 0.000 0.000 -0.180 -1.264 0.000 0.481 -6.935 0.000 13.566 10.965 0.000 0.000 S_0003\r\n> SCORE: 17.429 0.031 0.983 0.000 0.000 2.550 0.000 -17.291 0.839 -6.237 0.005 0.047 3.061 16.515 0.000 -1.364 0.000 -3.535 -0.803 0.000 0.642 -5.911 0.000 16.932 10.965 0.000 0.000 S_0004\r\n> SCORE: 16.502 0.031 0.982 0.000 0.000 3.548 0.000 -16.345 0.701 -5.639 0.004 0.045 2.448 15.353 0.000 0.000 0.000 -2.818 -1.099 0.000 0.938 -6.961 0.000 14.350 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/main:62139/crosslinkermover_methyllanthionine: S_0005.pdb\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0006.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0006.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\nOnly in /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine: S_0008.pdb\r\nFiles /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0009.pdb and /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0009.pdb differ\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\n225,230c229,234\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 52927.9\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 29.0085 1.3542 1.3542 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 29.0085 1.3542 1.3542 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 30.5836 1.3542 1.3542 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 52938.6\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 136.829 1.46261 1.46261 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 136.829 1.46261 1.46261 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 138.154 1.46261 1.46261 0.14575\r\n234,239c238,243\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 30.5836\r\n< protocols.relax.FastRelax: CMD: repack 30.5836 1.3542 1.3542 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 30.694 1.3542 1.3542 0.154\r\n< protocols.relax.FastRelax: CMD: min 20.977 1.76056 1.76056 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 20.977 1.76056 1.76056 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.8989 1.76056 1.76056 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 138.154\r\n> protocols.relax.FastRelax: CMD: repack 138.154 1.46261 1.46261 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 138.247 1.46261 1.46261 0.154\r\n> protocols.relax.FastRelax: CMD: min 129.648 1.04707 1.04707 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 129.648 1.04707 1.04707 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 129.929 1.04707 1.04707 0.30745\r\n243,248c247,252\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 21.8927\r\n< protocols.relax.FastRelax: CMD: repack 21.8989 1.76056 1.76056 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.9716 1.76056 1.76056 0.31955\r\n< protocols.relax.FastRelax: CMD: min 21.627 1.74396 1.74396 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.627 1.74396 1.74396 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.4009 1.74396 1.74396 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 129.914\r\n> protocols.relax.FastRelax: CMD: repack 129.929 1.04707 1.04707 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 129.951 1.04707 1.04707 0.31955\r\n> protocols.relax.FastRelax: CMD: min 129.586 1.04171 1.04171 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 129.586 1.04171 1.04171 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 130.007 1.04171 1.04171 0.55\r\n252,257c256,261\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 22.3984\r\n< protocols.relax.FastRelax: CMD: repack 22.4009 1.74396 1.74396 0.55\r\n< protocols.relax.FastRelax: CMD: min 20.5003 1.90584 1.90584 0.55\r\n< protocols.relax.FastRelax: MRP: 0 20.5003 20.5003 1.90584 1.90584 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 20.5003 1.90584 1.90584 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 20.5003 1.90584 1.90584 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 130.008\r\n> protocols.relax.FastRelax: CMD: repack 130.007 1.04171 1.04171 0.55\r\n> protocols.relax.FastRelax: CMD: min 114.04 1.68255 1.68255 0.55\r\n> protocols.relax.FastRelax: MRP: 0 114.04 114.04 1.68255 1.68255 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 114.04 1.68255 1.68255 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 114.04 1.68255 1.68255 0.55\r\n283a288,291\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\n316a325,328\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\n330,332c342,344\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\n336,341c348,353\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 110908\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 13.4001 3.04423 1.50244 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 13.4001 3.04423 1.50244 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.8927 3.04423 1.50244 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 111348\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 48.9658 2.45146 2.82962 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 48.9658 2.45146 2.82962 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 52.0049 2.45146 2.82962 0.14575\r\n343c355\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\n345,350c357,362\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 17.8926\r\n< protocols.relax.FastRelax: CMD: repack 17.8927 3.04423 1.50244 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 18.2076 3.04423 1.50244 0.154\r\n< protocols.relax.FastRelax: CMD: min 18.2051 3.04421 1.50246 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 18.2051 3.04421 1.50246 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.0618 3.04421 1.50246 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 52.007\r\n> protocols.relax.FastRelax: CMD: repack 52.0049 2.45146 2.82962 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 52.2179 2.45146 2.82962 0.154\r\n> protocols.relax.FastRelax: CMD: min 30.3576 2.76835 2.40582 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 30.3576 2.76835 2.40582 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.375 2.76835 2.40582 0.30745\r\n352c364\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\n354,359c366,371\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 24.0618\r\n< protocols.relax.FastRelax: CMD: repack 24.0618 3.04421 1.50246 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.5236 3.04421 1.50246 0.31955\r\n< protocols.relax.FastRelax: CMD: min 15.8892 2.96613 1.57641 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 15.8892 2.96613 1.57641 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 18.642 2.96613 1.57641 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 33.3693\r\n> protocols.relax.FastRelax: CMD: repack 33.375 2.76835 2.40582 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.6129 2.76835 2.40582 0.31955\r\n> protocols.relax.FastRelax: CMD: min 30.3674 2.64531 2.64703 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 30.3674 2.64531 2.64703 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.3455 2.64531 2.64703 0.55\r\n361c373\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\n363,368c375,380\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 18.642\r\n< protocols.relax.FastRelax: CMD: repack 18.642 2.96613 1.57641 0.55\r\n< protocols.relax.FastRelax: CMD: min 11.0461 3.47536 0.972853 0.55\r\n< protocols.relax.FastRelax: MRP: 0 11.0461 11.0461 3.47536 0.972853 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 11.0461 3.47536 0.972853 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 11.0461 3.47536 0.972853 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 32.3455\r\n> protocols.relax.FastRelax: CMD: repack 32.3455 2.64531 2.64703 0.55\r\n> protocols.relax.FastRelax: CMD: min 22.3131 2.58423 3.12264 0.55\r\n> protocols.relax.FastRelax: MRP: 0 22.3131 22.3131 2.58423 3.12264 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 22.3131 2.58423 3.12264 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 22.3131 2.58423 3.12264 0.55\r\n394a407,410\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\n427a444,447\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\n434,483c454,456\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.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 88155.5 3.49892 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 88155.5 3.49892 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 88067.4 3.49892 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 13 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 88067.4\r\n< protocols.relax.FastRelax: CMD: repack 88067.4 3.49892 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 88068.4 3.49892 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 17.6388 3.06385 1.56793 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 17.6388 3.06385 1.56793 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.7705 3.06385 1.56793 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 13 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 21.7705\r\n< protocols.relax.FastRelax: CMD: repack 21.7705 3.06385 1.56793 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.0601 3.06385 1.56793 0.154\r\n< protocols.relax.FastRelax: CMD: min 19.3717 3.00416 1.54105 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 19.3717 3.00416 1.54105 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.6428 3.00416 1.54105 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 11 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 21.6802\r\n< protocols.relax.FastRelax: CMD: repack 21.6428 3.00416 1.54105 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.8218 3.00416 1.54105 0.31955\r\n< protocols.relax.FastRelax: CMD: min 21.8196 3.00415 1.54107 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.8196 3.00415 1.54107 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 25.2273 3.00415 1.54107 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 11 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 25.2122\r\n< protocols.relax.FastRelax: CMD: repack 25.2273 3.00415 1.54107 0.55\r\n< protocols.relax.FastRelax: CMD: min 19.6402 3.45933 1.70782 0.55\r\n< protocols.relax.FastRelax: MRP: 0 19.6402 19.6402 3.45933 1.70782 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 19.6402 3.45933 1.70782 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 19.6402 3.45933 1.70782 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_0005 reported failure 1 times and will no longer retry (permanent failure)\r\n507a481,484\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\n523,525c500,502\r\n< protocols.relax.FastRelax: CMD: repeat 19854.9 2.66612 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 19854.9 2.66612 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 19837.9 2.66612 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 17076.7 1.75821 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 17076.7 1.75821 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 17019.5 1.75821 0 0.022\r\n529,534c506,511\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 19837.9\r\n< protocols.relax.FastRelax: CMD: repack 19837.9 2.66612 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 19838.1 2.66612 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 31.5805 2.7901 0.595064 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 31.5805 2.7901 0.595064 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 31.9235 2.7901 0.595064 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 15911.6\r\n> protocols.relax.FastRelax: CMD: repack 15911.6 1.75821 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 15911.9 1.75821 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 38.9804 2.40309 1.29023 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 38.9804 2.40309 1.29023 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 41.4699 2.40309 1.29023 0.14575\r\n538,543c515,520\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 31.9219\r\n< protocols.relax.FastRelax: CMD: repack 31.9235 2.7901 0.595064 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 31.9475 2.7901 0.595064 0.154\r\n< protocols.relax.FastRelax: CMD: min 25.3309 2.94399 0.938415 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 25.3309 2.94399 0.938415 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 26.3231 2.94399 0.938415 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 41.4699\r\n> protocols.relax.FastRelax: CMD: repack 41.4699 2.40309 1.29023 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 41.6444 2.40309 1.29023 0.154\r\n> protocols.relax.FastRelax: CMD: min 28.0676 2.51562 1.73489 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 28.0676 2.51562 1.73489 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.3456 2.51562 1.73489 0.30745\r\n547,552c524,529\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 26.3281\r\n< protocols.relax.FastRelax: CMD: repack 26.3231 2.94399 0.938415 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 26.4013 2.94399 0.938415 0.31955\r\n< protocols.relax.FastRelax: CMD: min 20.8845 2.99644 1.34305 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 20.8845 2.99644 1.34305 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.1455 2.99644 1.34305 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 29.3597\r\n> protocols.relax.FastRelax: CMD: repack 29.3456 2.51562 1.73489 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.4463 2.51562 1.73489 0.31955\r\n> protocols.relax.FastRelax: CMD: min 29.1806 2.50803 1.71262 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.1806 2.50803 1.71262 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 31.0753 2.50803 1.71262 0.55\r\n556,561c533,538\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 22.125\r\n< protocols.relax.FastRelax: CMD: repack 22.1455 2.99644 1.34305 0.55\r\n< protocols.relax.FastRelax: CMD: min 21.5504 3.04365 1.39406 0.55\r\n< protocols.relax.FastRelax: MRP: 0 21.5504 21.5504 3.04365 1.39406 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 21.5504 3.04365 1.39406 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 21.5504 3.04365 1.39406 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 31.0753\r\n> protocols.relax.FastRelax: CMD: repack 31.0753 2.50803 1.71262 0.55\r\n> protocols.relax.FastRelax: CMD: min 22.8226 2.63203 1.68537 0.55\r\n> protocols.relax.FastRelax: MRP: 0 22.8226 22.8226 2.63203 1.68537 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 22.8226 2.63203 1.68537 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 22.8226 2.63203 1.68537 0.55\r\n587a565,568\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\n594,595c575,576\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 12.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 12.\r\n599,601c580,582\r\n< protocols.relax.FastRelax: CMD: repeat 71735.1 2.19446 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 71735.1 2.19446 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 71380.8 2.19446 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 125038 3.88196 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 125038 3.88196 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 124711 3.88196 0 0.022\r\n605,610c586,591\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 52276.6\r\n< protocols.relax.FastRelax: CMD: repack 52276.6 2.19446 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 52280.3 2.19446 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 15.7616 2.17421 0.744534 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 15.7616 2.17421 0.744534 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.154 2.17421 0.744534 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 121815\r\n> protocols.relax.FastRelax: CMD: repack 121815 3.88196 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 121819 3.88196 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 138.516 3.20301 1.29909 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 138.516 3.20301 1.29909 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 170.722 3.20301 1.29909 0.14575\r\n612c593\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\n614,619c595,600\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 20.1549\r\n< protocols.relax.FastRelax: CMD: repack 20.154 2.17421 0.744534 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.4619 2.17421 0.744534 0.154\r\n< protocols.relax.FastRelax: CMD: min 20.4482 2.17423 0.744654 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 20.4482 2.17423 0.744654 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 26.1739 2.17423 0.744654 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 170.722\r\n> protocols.relax.FastRelax: CMD: repack 170.722 3.20301 1.29909 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 172.979 3.20301 1.29909 0.154\r\n> protocols.relax.FastRelax: CMD: min 151.916 3.14402 1.28017 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 151.916 3.14402 1.28017 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 182.254 3.14402 1.28017 0.30745\r\n621c602\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\n623,628c604,609\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 26.174\r\n< protocols.relax.FastRelax: CMD: repack 26.1739 2.17423 0.744654 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 26.6254 2.17423 0.744654 0.31955\r\n< protocols.relax.FastRelax: CMD: min 26.6247 2.17422 0.744703 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 26.6247 2.17422 0.744703 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 35.2227 2.17422 0.744703 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 182.225\r\n> protocols.relax.FastRelax: CMD: repack 182.254 3.14402 1.28017 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 184.646 3.14402 1.28017 0.31955\r\n> protocols.relax.FastRelax: CMD: min 184.427 3.13365 1.29569 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 184.427 3.13365 1.29569 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 229.67 3.13365 1.29569 0.55\r\n630c611\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\n632,637c613,619\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 35.2346\r\n< protocols.relax.FastRelax: CMD: repack 35.2227 2.17422 0.744703 0.55\r\n< protocols.relax.FastRelax: CMD: min 13.6443 2.35425 1.52668 0.55\r\n< protocols.relax.FastRelax: MRP: 0 13.6443 13.6443 2.35425 1.52668 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 13.6443 2.35425 1.52668 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 13.6443 2.35425 1.52668 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 229.67\r\n> protocols.relax.FastRelax: CMD: repack 229.67 3.13365 1.29569 0.55\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 5.96046e-08 Deriv= -0.0674003 Finite Diff= 0.0775208\r\n> protocols.relax.FastRelax: CMD: min 219.609 3.18808 1.55991 0.55\r\n> protocols.relax.FastRelax: MRP: 0 219.609 219.609 3.18808 1.55991 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 219.609 3.18808 1.55991 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 219.609 3.18808 1.55991 0.55\r\n663a646,649\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\n670,715c656,658\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.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 101557 3.70109 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 101557 3.70109 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 101516 3.70109 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 13 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 85957.1\r\n< protocols.relax.FastRelax: CMD: repack 85957.2 3.70109 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 85958.1 3.70109 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 57.3068 3.9967 2.64374 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 57.3068 3.9967 2.64374 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 72.1068 3.9967 2.64374 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< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 72.1083\r\n< protocols.relax.FastRelax: CMD: repack 72.1068 3.9967 2.64374 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 73.1442 3.9967 2.64374 0.154\r\n< protocols.relax.FastRelax: CMD: min 64.7066 4.01894 2.64741 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 64.7066 4.01894 2.64741 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 74.9843 4.01894 2.64741 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 11 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 74.9843\r\n< protocols.relax.FastRelax: CMD: repack 74.9843 4.01894 2.64741 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 75.7947 4.01894 2.64741 0.31955\r\n< protocols.relax.FastRelax: CMD: min 70.9669 4.01149 2.75444 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 70.9669 4.01149 2.75444 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 83.5184 4.01149 2.75444 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 11 rotamers at 10 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 83.5181\r\n< protocols.relax.FastRelax: CMD: repack 83.5184 4.01149 2.75444 0.55\r\n< protocols.relax.FastRelax: CMD: min 80.8566 3.97791 2.69877 0.55\r\n< protocols.relax.FastRelax: MRP: 0 80.8566 80.8566 3.97791 2.69877 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 80.8566 3.97791 2.69877 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 80.8566 3.97791 2.69877 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_0008 reported failure 1 times and will no longer retry (permanent failure)\r\n739a683,686\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\n746,751c693,696\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 11.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 11.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 3 from attempt 11.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 4 from attempt 11.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 5 from attempt 11.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 6 from attempt 11.\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\n755,757c700,702\r\n< protocols.relax.FastRelax: CMD: repeat 123936 3.06648 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 123936 3.06648 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 123451 3.06648 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 108539 2.97102 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 108539 2.97102 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 108422 2.97102 0 0.022\r\n759c704\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\n761,766c706,711\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 123451\r\n< protocols.relax.FastRelax: CMD: repack 123451 3.06648 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 123456 3.06648 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 207.452 2.51342 1.88849 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 207.452 2.51342 1.88849 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 539.656 2.51342 1.88849 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 66007.4\r\n> protocols.relax.FastRelax: CMD: repack 66007.5 2.97102 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 66008.7 2.97102 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 40.9513 2.26315 1.52752 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 40.9513 2.26315 1.52752 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 47.7025 2.26315 1.52752 0.14575\r\n768c713\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\n770,775c715,720\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 539.656\r\n< protocols.relax.FastRelax: CMD: repack 539.656 2.51342 1.88849 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 562.941 2.51342 1.88849 0.154\r\n< protocols.relax.FastRelax: CMD: min 403.023 2.36652 2.20988 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 403.023 2.36652 2.20988 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 682.217 2.36652 2.20988 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 47.7025\r\n> protocols.relax.FastRelax: CMD: repack 47.7025 2.26315 1.52752 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 48.1757 2.26315 1.52752 0.154\r\n> protocols.relax.FastRelax: CMD: min 36.3705 2.29075 1.60328 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 36.3705 2.29075 1.60328 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 38.7833 2.29075 1.60328 0.30745\r\n777c722\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\n779,787c724,729\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 682.217\r\n< protocols.relax.FastRelax: CMD: repack 682.217 2.36652 2.20988 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 704.232 2.36652 2.20988 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -2.80707 Finite Diff= 8.38536e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 5.41595e-07 Deriv= -198.441 Finite Diff= 1.15353e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#31\r\n< protocols.relax.FastRelax: CMD: min 697.177 2.30024 2.23648 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 697.177 2.30024 2.23648 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1109.53 2.30024 2.23648 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 38.7833\r\n> protocols.relax.FastRelax: CMD: repack 38.7833 2.29075 1.60328 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 38.9736 2.29075 1.60328 0.31955\r\n> protocols.relax.FastRelax: CMD: min 38.6343 2.2994 1.59097 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 38.6343 2.2994 1.59097 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 41.7622 2.2994 1.59097 0.55\r\n789c731\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\n791,799c733,738\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 1109.53\r\n< protocols.relax.FastRelax: CMD: repack 1109.53 2.30024 2.23648 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -4074.46 Finite Diff= 1.31018e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.19524e-07 Deriv= -4074.46 Finite Diff= 5.22651e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#2\r\n< protocols.relax.FastRelax: CMD: min 1109.53 2.30024 2.23648 0.55\r\n< protocols.relax.FastRelax: MRP: 0 1109.53 1109.53 2.30024 2.23648 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 1109.53 2.30024 2.23648 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 1109.53 2.30024 2.23648 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 41.7676\r\n> protocols.relax.FastRelax: CMD: repack 41.7622 2.2994 1.59097 0.55\r\n> protocols.relax.FastRelax: CMD: min 38.422 2.37908 1.41876 0.55\r\n> protocols.relax.FastRelax: MRP: 0 38.422 38.422 2.37908 1.41876 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 38.422 2.37908 1.41876 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 38.422 2.37908 1.41876 0.55\r\n825a765,768\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\n832,834c775,776\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---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 11.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 11.\r\n838,840c780,782\r\n< protocols.relax.FastRelax: CMD: repeat 71772.7 4.07703 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 71772.7 4.07703 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 70914.2 4.07703 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 106604 3.31622 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 106604 3.31622 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 106380 3.31622 0 0.022\r\n844,849c786,791\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 70914.2\r\n< protocols.relax.FastRelax: CMD: repack 70914.2 4.07703 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 70924.1 4.07703 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 33.7715 3.6515 1.38464 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 33.7715 3.6515 1.38464 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 42.7662 3.6515 1.38464 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 106380\r\n> protocols.relax.FastRelax: CMD: repack 106380 3.31622 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 106383 3.31622 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 76.3505 3.03592 1.647 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 76.3505 3.03592 1.647 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 95.1025 3.03592 1.647 0.14575\r\n851c793\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\n853,858c795,800\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 42.767\r\n< protocols.relax.FastRelax: CMD: repack 42.7662 3.6515 1.38464 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 43.3967 3.6515 1.38464 0.154\r\n< protocols.relax.FastRelax: CMD: min 36.5425 3.71309 1.46697 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 36.5425 3.71309 1.46697 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 43.1972 3.71309 1.46697 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 95.1028\r\n> protocols.relax.FastRelax: CMD: repack 95.1025 3.03592 1.647 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 96.4169 3.03592 1.647 0.154\r\n> protocols.relax.FastRelax: CMD: min 84.4163 3.01552 1.83097 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 84.4163 3.01552 1.83097 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 91.3346 3.01552 1.83097 0.30745\r\n860c802\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\n862,867c804,809\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 43.1865\r\n< protocols.relax.FastRelax: CMD: repack 43.1972 3.71309 1.46697 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 43.722 3.71309 1.46697 0.31955\r\n< protocols.relax.FastRelax: CMD: min 21.7836 4.10189 1.41094 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.7836 4.10189 1.41094 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.9577 4.10189 1.41094 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 91.3346\r\n> protocols.relax.FastRelax: CMD: repack 91.3346 3.01552 1.83097 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 91.8801 3.01552 1.83097 0.31955\r\n> protocols.relax.FastRelax: CMD: min 91.8711 3.01552 1.831 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 91.8711 3.01552 1.831 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 102.227 3.01552 1.831 0.55\r\n869c811\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\n871,876c813,818\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 22.9577\r\n< protocols.relax.FastRelax: CMD: repack 22.9577 4.10189 1.41094 0.55\r\n< protocols.relax.FastRelax: CMD: min 18.5523 4.12171 1.34333 0.55\r\n< protocols.relax.FastRelax: MRP: 0 18.5523 18.5523 4.12171 1.34333 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 18.5523 4.12171 1.34333 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 18.5523 4.12171 1.34333 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GXGGGGGGCG, best_energy: 102.229\r\n> protocols.relax.FastRelax: CMD: repack 102.227 3.01552 1.831 0.55\r\n> protocols.relax.FastRelax: CMD: min 97.3622 3.07 1.89654 0.55\r\n> protocols.relax.FastRelax: MRP: 0 97.3622 97.3622 3.07 1.89654 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 97.3622 3.07 1.89654 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 97.3622 3.07 1.89654 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 4.502 7.730 -0.183 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 5.160 8.450 0.001 1.00 0.00 O \r\n20,93c20,93\r\n< HETATM 10 N DBR A 2 6.550 7.548 -1.098 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 7.106 6.868 0.083 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 8.307 7.626 0.556 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 9.148 8.096 -0.239 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 7.471 5.449 -0.302 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 8.936 5.314 -0.590 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 6.712 3.955 -0.976 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 7.227 7.682 -1.884 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 6.364 6.856 0.875 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 7.062 6.296 -0.872 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 9.079 5.043 -1.673 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 9.399 4.518 -0.003 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 9.439 6.272 -0.372 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 8.496 7.818 1.941 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 9.658 8.525 2.465 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 10.659 7.558 3.084 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 11.055 6.575 2.458 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 7.808 7.457 2.586 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 10.137 9.085 1.661 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 9.337 9.250 3.213 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 11.065 7.843 4.317 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 12.057 7.025 5.005 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 11.390 5.995 5.909 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 12.059 5.305 6.678 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 10.676 8.646 4.789 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 12.683 6.519 4.271 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 12.709 7.666 5.597 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 10.069 5.897 5.811 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 9.310 4.946 6.615 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 9.548 3.516 6.148 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 9.984 3.286 5.020 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 9.577 6.496 5.163 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 9.598 5.044 7.662 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 8.248 5.182 6.551 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 9.260 2.558 7.022 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 9.478 1.149 6.715 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 8.244 0.530 6.070 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 8.256 -0.638 5.681 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 8.881 2.812 7.923 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 10.331 1.051 6.045 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 9.724 0.611 7.630 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 7.181 1.319 5.959 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 5.937 0.849 5.361 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 4.958 1.997 5.154 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 5.175 3.107 5.640 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 7.236 2.269 6.298 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 6.151 0.372 4.405 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 5.487 0.093 6.004 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 3.878 1.723 4.430 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 2.868 2.737 4.146 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 3.221 3.530 2.895 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 2.577 4.531 2.580 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 3.753 0.789 4.067 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 1.898 2.257 4.016 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 2.782 3.412 4.997 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 4.249 3.078 2.184 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 4.722 3.774 0.993 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 3.659 3.782 -0.099 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 3.111 2.738 -0.452 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 5.993 3.117 0.455 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 6.713 3.961 -0.973 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 7.468 5.443 -0.305 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 4.714 2.230 2.475 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 4.951 4.805 1.263 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 6.746 3.084 1.243 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 5.777 2.089 0.166 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 3.373 4.966 -0.630 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 2.387 5.109 -1.694 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 3.036 5.590 -2.986 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 4.247 5.807 -3.040 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 2.366 5.762 -3.966 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 3.850 5.787 -0.288 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 1.894 4.152 -1.865 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 1.617 5.816 -1.384 1.00 0.00 H \r\n---\r\n> HETATM 10 N DBR A 2 5.808 6.736 -1.305 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 6.299 5.946 -0.165 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 7.711 5.529 -0.437 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 8.199 5.559 -1.586 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 5.399 4.742 0.016 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 6.019 3.499 -0.547 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 3.655 4.337 0.261 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 5.913 6.270 -2.236 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 6.281 6.559 0.732 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 5.433 5.543 -0.738 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 5.395 3.128 -1.407 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 6.056 2.689 0.185 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 7.041 3.728 -0.894 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 8.517 5.092 0.635 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 9.907 4.698 0.438 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 10.071 3.187 0.536 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 9.275 2.430 -0.019 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 8.121 5.050 1.563 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 10.247 5.043 -0.538 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 10.532 5.185 1.186 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 11.108 2.754 1.245 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 11.314 1.336 1.514 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 10.383 0.844 2.615 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 9.973 -0.317 2.621 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 11.771 3.425 1.606 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 11.141 0.764 0.603 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 12.350 1.168 1.807 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 10.052 1.733 3.544 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 9.033 1.449 4.548 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 7.634 1.690 3.997 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 7.311 2.794 3.557 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 10.517 2.630 3.556 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 9.125 0.414 4.877 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 9.198 2.079 5.422 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 6.806 0.652 4.024 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 5.447 0.741 3.503 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 4.476 1.220 4.575 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 3.315 1.511 4.290 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 7.126 -0.223 4.416 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 5.426 1.428 2.657 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 5.134 -0.235 3.133 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 4.959 1.299 5.811 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 4.129 1.720 6.932 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 3.707 3.177 6.789 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 4.537 4.083 6.863 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 5.927 1.061 5.977 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 3.244 1.085 6.989 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 4.680 1.586 7.863 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 2.413 3.396 6.585 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 1.868 4.745 6.500 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 1.884 5.256 5.064 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 1.492 6.391 4.795 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 1.790 2.607 6.487 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 0.847 4.750 6.880 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 2.450 5.413 7.134 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 2.339 4.410 4.146 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 2.413 4.776 2.737 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 1.084 4.529 2.034 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 0.578 3.407 2.019 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 3.512 3.982 2.031 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 3.662 4.338 0.264 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 5.392 4.740 0.017 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 2.643 3.490 4.432 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 2.651 5.838 2.667 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 4.473 4.195 2.501 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 3.321 2.916 2.145 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 0.523 5.584 1.452 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 -0.758 5.488 0.763 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 -1.015 6.719 -0.096 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 -0.195 7.635 -0.147 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 -2.028 6.805 -0.734 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 0.996 6.476 1.488 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 -0.768 4.595 0.137 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 -1.558 5.376 1.495 1.00 0.00 H \r\n194,204c194,204\r\n< pose -12.3142 1.57475 11.7022 0.33219 0.07632 -0.89851 0.63464 0 0 -0.88712 0 0 0 1.00501 0 9.67873 -5.79841 0 0.06631 0.25247 -7.51971 0 9.64007 0 12.9555 0 20.5003\r\n< GLY:NtermProteinFull_1 -1.68237 0.30424 1.60527 6e-05 0 -0.38508 -1.22586 0 0 0 0 0 0 0 0 0 0 0 0.02687 0 0 0 0.79816 0 0 0 -0.55873\r\n< DBR:C-conjugated_2 -1.85691 0.26774 1.22408 0.32895 0.04477 0.02341 0.58982 0 0 0 0 0 0 0.50251 0 4.83936 -2.8992 0 0.00737 0 -0.59119 0 0 0 -0.10078 0 2.37992\r\n< GLY_3 -1.00619 0.12126 0.87343 2e-05 0 -0.01316 0.44743 0 0 0 0 0 0 0 0 0 0 0 0.02773 0 -1.34868 0 0.79816 0 1.48138 0 1.38139\r\n< GLY_4 -0.47244 0.03744 0.63637 5e-05 0 -0.02898 0.20923 0 0 0 0 0 0 0 0 0 0 0 0.00051 0 -1.10593 0 0.79816 0 2.50821 0 2.58263\r\n< GLY_5 -1.05595 0.17594 1.24821 9e-05 0 -0.11674 0.74673 0 0 0 0 0 0 0 0 0 0 0 0.01663 0 -1.08815 0 0.79816 0 2.17046 0 2.89538\r\n< GLY_6 -0.38272 0.02534 0.50246 5e-05 0 -0.0094 0.33686 0 0 0 0 0 0 0 0 0 0 0 0 0 -1.08192 0 0.79816 0 2.07543 0 2.26427\r\n< GLY_7 -0.96734 0.16746 0.99452 0.00013 0 -0.10642 0.62369 0 0 0 0 0 0 0 0 0 0 0 0.00213 0 -1.23184 0 0.79816 0 2.26268 0 2.54315\r\n< GLY_8 -0.62685 0.03717 0.82429 5e-05 0 -0.04908 0.31961 0 0 0 0 0 0 0 0 0 0 0 0.0316 0 -1.06137 0 0.79816 0 2.23746 0 2.51105\r\n< CYS:SidechainConjugation_9 -2.22678 0.2313 1.20713 0.00266 0.03155 -0.13855 0.127 0 0 0 0 0 0 0.50251 0 4.83936 -2.8992 0 -0.04652 0.25247 -0.01063 0 3.25479 0 0.56323 0 5.69032\r\n< GLY:CtermProteinFull_10 -2.03661 0.20686 2.58645 0.00014 0 -0.07452 -1.53987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.24258 0 -0.30197\r\n---\r\n> pose -11.8238 1.53206 10.0646 0.27694 0.07941 -0.87733 0.41393 0 -1.09519 0 0 0 0 1.10419 0 12.0494 84.0194 0 0.57461 0.25944 -6.31783 0 9.64007 0 14.1401 0 114.04\r\n> GLY:NtermProteinFull_1 -0.51451 0.13358 0.23362 0.00011 0 -0.10231 0.22946 0 0 0 0 0 0 0 0 0 0 0 0.00373 0 0 0 0.79816 0 0 0 0.78183\r\n> DBR:C-conjugated_2 -1.51826 0.45668 0.50241 0.27333 0.04251 -0.02676 0.09426 0 0 0 0 0 0 0.5521 0 6.03192 42.0097 0 0.00885 0 -0.15845 0 0 0 -0.11492 0 48.1534\r\n> GLY_3 -1.32038 0.2756 1.11636 3e-05 0 -0.04859 -0.00731 0 0 0 0 0 0 0 0 0 0 0 0.16229 0 -1.36333 0 0.79816 0 1.36099 0 0.97381\r\n> GLY_4 -0.5368 0.01699 0.70554 0.0001 0 -0.04171 0.45543 0 0 0 0 0 0 0 0 0 0 0 0.38322 0 -0.84559 0 0.79816 0 2.42741 0 3.36274\r\n> GLY_5 -1.35609 0.1176 1.49926 2e-05 0 -0.25375 0.65945 0 0 0 0 0 0 0 0 0 0 0 0.0082 0 -1.00762 0 0.79816 0 2.63328 0 3.09851\r\n> GLY_6 -1.68914 0.07466 1.60588 5e-05 0 -0.02135 -0.60018 0 0 0 0 0 0 0 0 0 0 0 0.00651 0 -1.06744 0 0.79816 0 2.49115 0 1.59831\r\n> GLY_7 -1.0189 0.1777 1.1643 3e-05 0 -0.18903 0.63671 0 0 0 0 0 0 0 0 0 0 0 0.05629 0 -0.89212 0 0.79816 0 2.26641 0 2.99955\r\n> GLY_8 -0.81794 0.03508 1.01954 5e-05 0 -0.00015 -0.13247 0 0 0 0 0 0 0 0 0 0 0 0.00035 0 -1.08347 0 0.79816 0 2.30167 0 2.12082\r\n> CYS:SidechainConjugation_9 -2.58177 0.23743 1.74488 0.00306 0.0369 -0.16715 -0.67093 0 0 0 0 0 0 0.5521 0 6.01744 42.0097 0 -0.05483 0.25944 0.1002 0 3.25479 0 0.80936 0 51.5506\r\n> GLY:CtermProteinFull_10 -0.47 0.00674 0.47283 0.00015 0 -0.02653 -0.25049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.03527 0 0.4956\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 -0.392 3.954 5.860 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 -0.372 4.127 5.321 1.00 0.00 O \r\n20,93c20,93\r\n< HETATM 10 N DBR A 2 1.227 5.515 5.787 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 2.279 4.528 5.496 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 2.492 3.675 6.707 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 2.781 4.165 7.819 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 3.546 5.268 5.119 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 4.186 5.987 6.268 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 4.824 4.164 4.475 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 1.562 6.505 5.847 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 1.961 3.897 4.671 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 3.318 5.986 4.317 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 5.181 6.398 5.942 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 4.383 5.322 7.111 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 3.526 6.809 6.594 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 2.359 2.275 6.592 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 2.529 1.393 7.740 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 1.193 1.091 8.407 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 1.119 0.287 9.336 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 2.139 1.874 5.692 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 2.997 0.463 7.418 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 3.202 1.858 8.460 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 0.138 1.741 7.927 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 -1.203 1.518 8.452 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 -1.257 1.774 9.953 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 -0.877 2.847 10.423 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 0.269 2.407 7.179 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 -1.908 2.174 7.942 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 -1.510 0.493 8.243 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 -1.732 0.784 10.701 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 -1.756 0.866 12.156 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 -0.720 -0.062 12.777 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 -0.731 -0.300 13.985 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 -2.085 -0.048 10.249 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 -1.562 1.893 12.465 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 -2.749 0.604 12.519 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 0.175 -0.583 11.945 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 1.161 -1.559 12.393 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 2.547 -0.936 12.496 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 3.291 -1.204 13.439 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 0.173 -0.295 10.977 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 0.864 -1.956 13.364 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 1.185 -2.397 11.697 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 2.889 -0.102 11.519 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 4.181 0.573 11.505 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 5.087 0.004 10.421 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 4.979 -1.168 10.060 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 2.236 0.069 10.767 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 4.033 1.639 11.338 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 4.659 0.464 12.478 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 5.982 0.841 9.906 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 6.891 0.431 8.843 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 6.407 0.920 7.484 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 5.385 0.460 6.976 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 6.032 1.786 10.259 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 7.887 0.827 9.043 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 6.974 -0.656 8.834 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 7.148 1.855 6.899 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 6.736 2.492 5.654 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 7.934 3.047 4.895 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 9.075 2.923 5.341 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 5.746 3.624 5.932 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 4.819 4.168 4.477 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 3.552 5.263 5.117 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 8.020 2.131 7.328 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 6.244 1.746 5.030 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 5.029 3.303 6.688 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 6.281 4.485 6.332 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 7.669 3.659 3.746 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 8.722 4.266 2.941 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 8.867 3.558 1.600 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 8.148 2.602 1.311 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 9.691 3.931 0.811 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 6.713 3.705 3.423 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 8.493 5.319 2.778 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 9.666 4.223 3.484 1.00 0.00 H \r\n---\r\n> HETATM 10 N DBR A 2 1.205 5.320 6.395 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 2.250 4.314 6.148 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 2.643 3.694 7.452 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 3.413 2.712 7.512 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 3.432 4.994 5.487 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 4.568 5.267 6.426 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 4.141 4.003 4.153 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 1.526 6.160 6.929 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 1.858 3.540 5.494 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 3.095 5.938 5.034 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 5.450 5.650 5.841 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 4.902 4.364 6.942 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 4.252 6.020 7.169 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 2.134 4.235 8.651 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 2.412 3.626 9.946 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 3.742 4.112 10.509 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 4.225 3.599 11.518 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 1.561 5.066 8.611 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 1.609 3.867 10.642 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 2.432 2.542 9.841 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 4.329 5.105 9.850 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 5.560 5.721 10.332 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 6.701 4.713 10.372 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 7.087 4.156 9.344 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 3.913 5.442 8.994 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 5.829 6.554 9.682 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 5.396 6.131 11.328 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 7.238 4.482 11.566 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 8.398 3.615 11.729 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 7.977 2.181 12.025 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 8.804 1.341 12.377 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 6.832 4.919 12.380 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 9.002 3.640 10.822 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 9.021 3.990 12.541 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 6.685 1.908 11.880 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 6.152 0.573 12.123 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 6.458 -0.362 10.961 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 6.428 -1.584 11.110 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 6.055 2.644 11.595 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 6.581 0.171 13.041 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 5.074 0.633 12.273 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 6.753 0.218 9.802 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 7.136 -0.560 8.631 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 5.920 -0.926 7.791 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 4.782 -0.656 8.176 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 6.710 1.225 9.732 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 7.840 0.014 8.028 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 7.650 -1.467 8.949 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 6.166 -1.544 6.640 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 5.095 -1.900 5.717 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 4.719 -0.722 4.827 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 3.620 -0.675 4.275 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 7.120 -1.772 6.398 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 5.411 -2.741 5.100 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 4.222 -2.227 6.282 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 5.639 0.227 4.692 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 5.350 1.482 4.008 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 6.630 2.158 3.533 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 7.601 2.265 4.282 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 4.588 2.434 4.930 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 4.139 4.007 4.158 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 3.435 4.990 5.482 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 6.562 0.076 5.074 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 4.727 1.267 3.140 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 3.673 1.953 5.274 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 5.194 2.652 5.809 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 6.625 2.612 2.284 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 7.776 3.303 1.716 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 7.638 3.453 0.207 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 6.648 3.019 -0.382 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 8.500 4.001 -0.423 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 5.803 2.475 1.714 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 7.874 4.286 2.176 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 8.685 2.748 1.948 1.00 0.00 H \r\n194,204c194,204\r\n< pose -14.4191 4.64377 12.5375 0.03176 0.0615 -0.85092 -4.68514 0 -3.82691 0 0 0 0 0.99506 0 0.14939 -4.75735 0 0.39895 1.89816 -7.58883 0 9.64007 0 16.8182 0 11.0461\r\n< GLY:NtermProteinFull_1 -0.98372 0.01554 0.96102 4e-05 0 -0.10101 -0.60607 0 0 0 0 0 0 0 0 0 0 0 0.00387 0 0 0 0.79816 0 0 0 0.08783\r\n< DBR:C-conjugated_2 -1.85202 1.61919 1.10687 0.02901 0.04477 -0.28834 0.15074 0 0 0 0 0 0 0.49753 0 0.0747 -2.37868 0 0.00719 0 -0.34975 0 0 0 -0.14097 0 -1.47976\r\n< GLY_3 -3.18325 0.21071 2.80106 5e-05 0 0.09493 -3.10216 0 0 0 0 0 0 0 0 0 0 0 0.01472 0 -1.10118 0 0.79816 0 0.75742 0 -2.70955\r\n< GLY_4 -1.40572 0.14761 1.75079 2e-05 0 -0.24514 -0.12343 0 0 0 0 0 0 0 0 0 0 0 0.09149 0 -0.89891 0 0.79816 0 2.27312 0 2.38801\r\n< GLY_5 -0.69626 0.0581 0.79321 6e-05 0 0.00195 0.32168 0 0 0 0 0 0 0 0 0 0 0 0.10899 0 -1.11376 0 0.79816 0 2.50665 0 2.77878\r\n< GLY_6 -1.00485 0.08069 1.1698 0.00013 0 -0.01223 -0.49732 0 0 0 0 0 0 0 0 0 0 0 0.00252 0 -1.09718 0 0.79816 0 2.8828 0 2.32252\r\n< GLY_7 -1.42439 0.05353 1.44022 6e-05 0 0.01088 -0.30286 0 0 0 0 0 0 0 0 0 0 0 0.00848 0 -1.33805 0 0.79816 0 3.11435 0 2.36038\r\n< GLY_8 -1.16685 0.16178 1.10244 3e-05 0 -0.13843 -0.06582 0 0 0 0 0 0 0 0 0 0 0 0.16521 0 -1.24225 0 0.79816 0 3.34057 0 2.95485\r\n< CYS:SidechainConjugation_9 -2.19054 1.93387 1.01244 0.00222 0.01673 -0.12769 -0.00603 0 0 0 0 0 0 0.49753 0 0.0747 -2.37868 0 -0.00354 1.89816 -0.44774 0 3.25479 0 2.03067 0 5.5669\r\n< GLY:CtermProteinFull_10 -0.51154 0.36276 0.39967 0.00014 0 -0.04584 -0.45387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.05357 0 0.60304\r\n---\r\n> pose -12.6753 3.06771 10.9466 0.0287 0.07499 -0.89251 0.654 0 -1.09469 0 0 0 0 0.98676 0 0.19134 4.26892 0 0.68699 0.07552 -6.66346 0 9.64007 0 13.0174 0 22.3131\r\n> GLY:NtermProteinFull_1 -0.48481 0.0388 0.30373 0.00012 0 -0.08327 0.5767 0 0 0 0 0 0 0 0 0 0 0 0.00068 0 0 0 0.79816 0 0 0 1.15012\r\n> DBR:C-conjugated_2 -2.5415 1.17441 1.43257 0.02537 0.04454 -0.0855 0.68725 0 0 0 0 0 0 0.49338 0 0.1432 2.13446 0 0.08341 0 -0.01545 0 0 0 0.06523 0 3.64136\r\n> GLY_3 -1.59204 0.05301 1.41891 5e-05 0 -0.02836 -1.22415 0 0 0 0 0 0 0 0 0 0 0 0.09113 0 -1.04555 0 0.79816 0 0.88394 0 -0.64489\r\n> GLY_4 -1.56563 0.27376 1.57272 2e-05 0 -0.20822 0.31207 0 0 0 0 0 0 0 0 0 0 0 0.11265 0 -0.90337 0 0.79816 0 2.14122 0 2.53339\r\n> GLY_5 -0.86077 0.114 1.00011 6e-05 0 0.00557 0.28591 0 0 0 0 0 0 0 0 0 0 0 0.001 0 -1.09947 0 0.79816 0 2.3449 0 2.58945\r\n> GLY_6 -1.13059 0.14219 1.34709 7e-05 0 -0.07829 -0.6643 0 0 0 0 0 0 0 0 0 0 0 0.06427 0 -0.90322 0 0.79816 0 1.94191 0 1.51729\r\n> GLY_7 -1.32479 0.1518 1.68485 0.00012 0 -0.26155 0.47877 0 0 0 0 0 0 0 0 0 0 0 0.03582 0 -1.21476 0 0.79816 0 2.15068 0 2.4991\r\n> GLY_8 -0.56929 0.03046 0.67949 8e-05 0 -0.07504 0.42498 0 0 0 0 0 0 0 0 0 0 0 0.33241 0 -1.00383 0 0.79816 0 2.11075 0 2.72817\r\n> CYS:SidechainConjugation_9 -2.24152 1.07471 1.25458 0.00266 0.03046 -0.03574 0.05342 0 0 0 0 0 0 0.49338 0 0.04814 2.13446 0 -0.03438 0.07552 -0.4778 0 3.25479 0 1.1292 0 6.76188\r\n> GLY:CtermProteinFull_10 -0.36438 0.01457 0.25255 0.00015 0 -0.04211 -0.27665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.24961 0 0.6319\r\nOnly in /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine: S_0005.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0006.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0006.pdb\r\n11,93c11,93\r\n< ATOM 1 N GLY A 1 0.279 7.858 0.989 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 0.579 7.260 -0.306 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 1.486 6.045 -0.156 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 2.507 6.102 0.529 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 -0.317 8.651 0.861 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 -0.182 7.186 1.568 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 1.129 8.147 1.428 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 -0.350 6.966 -0.796 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 1.059 8.000 -0.946 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 1.107 4.946 -0.799 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 1.907 3.715 -0.709 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 3.217 3.937 -1.398 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 3.285 4.397 -2.557 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 1.133 2.585 -1.357 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 2.117 1.835 -2.204 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 -0.251 1.449 -1.115 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 0.250 4.867 -1.395 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 2.094 3.482 0.335 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 0.741 3.443 -1.922 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 1.584 1.392 -3.090 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 2.574 1.003 -1.665 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 2.905 2.529 -2.546 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 4.413 3.621 -0.718 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 5.720 3.852 -1.320 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 6.338 5.149 -0.814 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 7.472 5.483 -1.156 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 4.361 3.224 0.209 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 6.380 3.016 -1.089 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 5.620 3.891 -2.405 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 5.584 5.879 0.002 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 6.087 7.098 0.623 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 6.680 6.813 1.997 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 7.181 5.717 2.251 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 4.639 5.580 0.197 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 6.844 7.548 -0.018 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 5.275 7.820 0.716 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 6.620 7.804 2.879 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 7.270 7.711 4.181 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 6.429 6.903 5.160 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 6.852 6.638 6.286 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 6.111 8.644 2.642 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 8.249 7.246 4.066 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 7.435 8.713 4.577 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 5.235 6.514 4.726 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 4.370 5.656 5.527 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 4.642 4.183 5.247 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 4.076 3.303 5.894 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 4.918 6.820 3.817 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 4.531 5.864 6.585 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 3.327 5.885 5.309 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 5.512 3.922 4.277 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 5.849 2.555 3.898 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 5.064 2.114 2.670 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 4.267 2.877 2.124 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 5.951 4.690 3.790 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 6.918 2.486 3.696 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 5.637 1.884 4.730 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 5.295 0.879 2.238 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 4.564 0.312 1.111 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 3.161 -0.115 1.524 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 2.983 -0.824 2.514 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 5.995 0.318 2.703 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 4.504 1.047 0.310 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 5.108 -0.547 0.719 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 2.166 0.322 0.758 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 0.791 -0.115 0.966 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 0.463 -1.329 0.107 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 1.197 -1.659 -0.825 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 -0.187 1.013 0.639 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 -0.246 1.455 -1.114 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 1.128 2.580 -1.356 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 2.368 0.973 0.013 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 0.669 -0.387 2.014 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 -1.192 0.725 0.948 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 0.085 1.906 1.202 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 -0.644 -1.992 0.425 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 -1.107 -3.131 -0.357 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 -2.366 -3.740 0.247 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 -2.865 -3.270 1.270 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 -2.883 -4.690 -0.273 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 -1.178 -1.699 1.231 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 -1.308 -2.812 -1.380 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 -0.321 -3.884 -0.404 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 8.936 6.452 -3.871 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 8.034 6.962 -4.897 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 6.659 7.267 -4.318 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 6.313 6.800 -3.233 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 9.830 6.260 -4.277 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 9.039 7.136 -3.148 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 8.560 5.611 -3.483 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 8.457 7.865 -5.337 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 7.942 6.227 -5.697 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 5.877 8.055 -5.049 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 4.503 8.354 -4.615 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 3.544 7.757 -5.597 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 3.919 7.319 -6.705 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 4.336 9.857 -4.532 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 3.071 10.060 -3.754 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 5.671 10.296 -3.396 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 6.157 8.508 -5.950 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 4.329 7.909 -3.639 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 4.377 10.579 -5.361 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 3.092 11.074 -3.267 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 2.960 9.328 -2.951 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 2.208 9.988 -4.439 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 2.175 7.682 -5.262 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 1.193 7.112 -6.176 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 0.670 8.162 -7.148 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 -0.451 8.057 -7.646 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 1.868 8.033 -4.366 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 1.646 6.291 -6.731 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 0.364 6.695 -5.605 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 1.488 9.175 -7.413 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 1.118 10.235 -8.343 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 0.729 11.508 -7.602 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 0.504 12.551 -8.216 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 2.389 9.212 -6.958 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 1.954 10.440 -9.012 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 0.285 9.901 -8.962 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 0.652 11.416 -6.279 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 0.304 12.563 -5.450 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 1.530 13.121 -4.739 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 2.665 12.806 -5.098 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 0.839 10.527 -5.836 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 -0.145 13.338 -6.071 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 -0.444 12.268 -4.715 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 1.295 13.952 -3.729 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 2.378 14.505 -2.924 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 2.914 15.794 -3.534 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 2.781 16.025 -4.736 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 0.342 14.206 -3.512 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 2.018 14.699 -1.914 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 3.182 13.774 -2.844 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 3.522 16.630 -2.699 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 4.182 17.841 -3.173 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 5.691 17.651 -3.249 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 6.372 18.322 -4.025 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 3.526 16.422 -1.711 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 3.794 18.105 -4.156 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 3.949 18.668 -2.502 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 6.209 16.733 -2.441 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 7.637 16.437 -2.432 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 7.888 14.935 -2.443 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 8.961 14.472 -2.055 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 5.598 16.227 -1.816 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 8.108 16.895 -3.300 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 8.094 16.879 -1.547 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 6.893 14.177 -2.890 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 6.981 12.721 -2.897 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 8.099 12.242 -3.815 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 8.172 12.638 -4.978 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 5.658 12.104 -3.349 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 5.666 10.296 -3.401 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 4.341 9.858 -4.527 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 6.053 14.620 -3.233 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 7.194 12.383 -1.883 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 4.861 12.419 -2.675 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 5.407 12.469 -4.345 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 8.968 11.388 -3.285 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 10.054 10.815 -4.070 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 10.277 9.350 -3.714 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 9.584 8.796 -2.860 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 11.137 8.722 -4.268 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 8.873 11.130 -2.313 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 9.823 10.904 -5.131 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 10.969 11.379 -3.892 1.00 0.00 H \r\n194,204c194,204\r\n< pose -14.4047 2.13362 12.7869 0.34165 0.09008 -0.88013 -3.60513 0 -3.30289 0 0 0 0 1.00583 0 12.3017 -1.88366 0 0.66268 0.70173 -7.1567 0 9.64007 0 13.1193 0 21.5504\r\n< GLY:NtermProteinFull_1 -0.9622 0.01839 1.1439 3e-05 0 -0.05952 -0.35666 0 0 0 0 0 0 0 0 0 0 0 0.00161 0 0 0 0.79816 0 0 0 0.58372\r\n< DBR:C-conjugated_2 -2.66628 0.67311 1.09681 0.33785 0.04477 -0.09108 -0.13575 0 0 0 0 0 0 0.50291 0 6.15086 -0.94183 0 0.0194 0 -0.33277 0 0 0 -0.24097 0 4.41701\r\n< GLY_3 -1.71966 0.20583 1.61634 5e-05 0 0.04213 -1.39904 0 0 0 0 0 0 0 0 0 0 0 0.08595 0 -1.10833 0 0.79816 0 0.66726 0 -0.81131\r\n< GLY_4 -1.86711 0.23006 2.39252 6e-05 0 -0.22247 -0.6028 0 0 0 0 0 0 0 0 0 0 0 0.22397 0 -1.36575 0 0.79816 0 2.23045 0 1.8171\r\n< GLY_5 -0.61727 0.09958 0.77292 5e-05 0 -0.08567 0.51772 0 0 0 0 0 0 0 0 0 0 0 0.10736 0 -1.00842 0 0.79816 0 2.30567 0 2.89009\r\n< GLY_6 -0.81144 0.22067 0.97606 5e-05 0 -0.13305 0.06381 0 0 0 0 0 0 0 0 0 0 0 0.00285 0 -1.07794 0 0.79816 0 1.80272 0 1.8419\r\n< GLY_7 -2.09193 0.10768 2.61652 0.00012 0 -0.13597 -1.38835 0 0 0 0 0 0 0 0 0 0 0 0.04874 0 -1.17315 0 0.79816 0 2.10853 0 0.89034\r\n< GLY_8 -1.33989 0.06163 0.64228 2e-05 0 -0.11368 0.05912 0 0 0 0 0 0 0 0 0 0 0 0.19311 0 -1.01497 0 0.79816 0 2.78774 0 2.07352\r\n< CYS:SidechainConjugation_9 -1.97092 0.51007 1.22785 0.00327 0.04531 -0.04031 -0.21534 0 0 0 0 0 0 0.50291 0 6.15086 -0.94183 0 -0.0203 0.70173 -0.07537 0 3.25479 0 1.47821 0 10.6109\r\n< GLY:CtermProteinFull_10 -0.35803 0.00661 0.30175 0.00015 0 -0.04052 -0.14785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.02028 0 0.53998\r\n---\r\n> pose -14.8549 4.4285 13.124 0.01238 0.05118 -0.9452 -6.11572 0 0 -0.93746 0 0 0 1.00386 0 2.35386 5.38478 0 0.33002 0.21706 -7.11253 0 9.64007 0 16.2427 0 22.8226\r\n> GLY:NtermProteinFull_1 -1.5476 0.44534 2.15395 0.00011 0 -0.09312 -3.81661 0 0 0 0 0 0 0 0 0 0 0 0.05963 0 0 0 0.79816 0 0 0 -2.00014\r\n> DBR:C-conjugated_2 -2.82192 1.48105 1.3555 0.00876 0.01773 -0.26413 -0.39212 0 0 0 0 0 0 0.50193 0 1.32464 2.69239 0 0 0 -0.155 0 0 0 0.11443 0 3.86327\r\n> GLY_3 -0.90574 0.46227 0.6291 9e-05 0 -0.08719 -0.34307 0 0 0 0 0 0 0 0 0 0 0 0.00613 0 -1.01064 0 0.79816 0 1.67053 0 1.21964\r\n> GLY_4 -1.00388 0.27715 0.94199 5e-05 0 -0.10003 0.18141 0 0 0 0 0 0 0 0 0 0 0 0.00233 0 -1.11244 0 0.79816 0 2.56679 0 2.55153\r\n> GLY_5 -1.76084 0.22375 1.54599 0.0001 0 -0.1052 -0.12721 0 0 0 0 0 0 0 0 0 0 0 0.04949 0 -1.2716 0 0.79816 0 2.31287 0 1.6655\r\n> GLY_6 -1.19223 0.15393 0.79161 8e-05 0 -0.05625 0.78433 0 0 0 0 0 0 0 0 0 0 0 0.16492 0 -1.33836 0 0.79816 0 2.6005 0 2.70668\r\n> GLY_7 -0.52708 0.05205 0.61395 9e-05 0 -0.07506 0.82048 0 0 0 0 0 0 0 0 0 0 0 0.00616 0 -1.10327 0 0.79816 0 2.62656 0 3.21204\r\n> GLY_8 -0.79848 0.05663 0.84962 8e-05 0 -0.05084 0.46084 0 0 0 0 0 0 0 0 0 0 0 0.04283 0 -1.1096 0 0.79816 0 3.08036 0 3.32961\r\n> CYS:SidechainConjugation_9 -2.74716 1.02373 1.51647 0.00288 0.03346 -0.18419 -0.17779 0 0 0 0 0 0 0.50193 0 1.02922 2.69239 0 -0.00147 0.21706 -0.01163 0 3.25479 0 1.51141 0 8.66111\r\n> GLY:CtermProteinFull_10 -1.54993 0.25258 2.72577 0.00014 0 0.07081 -3.50599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.2407 0 -1.44916\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 4.752 1.186 3.572 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 3.774 1.277 2.495 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 4.457 1.380 1.138 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 5.684 1.420 1.051 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 4.277 1.120 4.450 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 5.320 0.375 3.439 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 5.330 2.002 3.568 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 3.127 0.400 2.516 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 3.138 2.148 2.653 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 3.655 1.422 0.079 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 4.215 1.410 -1.282 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 4.607 2.805 -1.657 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 3.870 3.535 -2.352 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 3.169 0.863 -2.232 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 4.654 0.657 -2.212 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 2.460 -0.732 -1.765 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 2.611 1.465 0.120 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 5.099 0.779 -1.303 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 2.840 1.065 -3.262 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 4.909 -0.271 -2.795 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 5.035 0.506 -1.200 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 5.148 1.535 -2.664 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 5.845 3.315 -1.209 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 6.293 4.657 -1.560 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 6.785 4.713 -3.001 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 7.953 5.007 -3.257 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 6.435 2.735 -0.629 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 5.474 5.362 -1.424 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 7.094 4.961 -0.886 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 5.888 4.429 -3.939 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 6.236 4.421 -5.354 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 6.395 2.999 -5.875 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 7.111 2.188 -5.287 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 4.941 4.213 -3.664 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 5.461 4.936 -5.922 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 7.164 4.973 -5.504 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 5.722 2.700 -6.981 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 5.842 1.397 -7.623 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 4.992 0.352 -6.912 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 4.412 0.621 -5.860 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 5.112 3.395 -7.388 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 5.533 1.474 -8.665 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 6.886 1.085 -7.621 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 4.922 -0.841 -7.492 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 4.218 -1.956 -6.869 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 2.721 -1.685 -6.787 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 2.169 -0.943 -7.600 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 5.368 -0.980 -8.388 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 4.396 -2.865 -7.443 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 4.616 -2.124 -5.869 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 2.069 -2.291 -5.801 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 0.636 -2.106 -5.602 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 0.098 -3.063 -4.547 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 0.741 -4.058 -4.212 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 2.579 -2.895 -5.172 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 0.441 -1.077 -5.300 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 0.115 -2.267 -6.545 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 -1.085 -2.757 -4.026 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 -1.675 -3.543 -2.949 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 -1.089 -3.153 -1.598 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 -1.151 -3.921 -0.638 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 -1.589 -1.959 -4.386 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 -2.754 -3.393 -2.938 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 -1.499 -4.602 -3.133 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 -0.518 -1.954 -1.530 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 0.182 -1.506 -0.332 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 -0.799 -1.102 0.761 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 -1.898 -0.626 0.477 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 1.095 -0.323 -0.654 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 2.462 -0.726 -1.767 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 3.166 0.857 -2.230 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 -0.572 -1.338 -2.328 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 0.796 -2.328 0.037 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 0.509 0.474 -1.114 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 1.517 0.073 0.270 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 -0.395 -1.294 2.012 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 -1.143 -0.768 3.148 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 -0.317 0.246 3.929 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 0.828 0.530 3.579 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 -0.783 0.779 4.898 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 0.452 -1.817 2.181 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 -2.061 -0.300 2.793 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 -1.433 -1.589 3.803 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 -2.297 9.408 4.474 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 -1.288 9.502 5.522 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 -0.795 8.121 5.937 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 -1.484 7.395 6.653 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 -2.601 10.327 4.221 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 -1.904 8.956 3.673 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 -3.076 8.878 4.807 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 -0.449 10.100 5.168 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 -1.708 10.017 6.386 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 0.401 7.764 5.483 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 1.009 6.491 5.902 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 1.350 6.573 7.357 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 2.314 5.949 7.847 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 2.248 6.246 5.064 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 1.763 6.665 3.709 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 2.153 7.733 6.086 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 0.983 8.329 4.822 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 0.297 5.685 5.751 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 3.311 5.972 5.004 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 2.297 7.605 3.396 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 0.695 6.896 3.707 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 1.965 5.857 2.984 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 0.561 7.382 8.202 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 0.963 7.680 9.571 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 1.974 8.818 9.613 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 1.919 9.740 8.799 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 -0.305 7.764 7.850 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 0.085 7.947 10.159 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 1.395 6.788 10.026 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 2.898 8.748 10.566 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 3.939 9.760 10.699 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 3.475 10.917 11.574 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 4.157 11.936 11.685 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 2.877 7.975 11.215 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 4.832 9.308 11.131 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 4.213 10.132 9.712 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 2.310 10.754 12.193 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 1.828 11.711 13.181 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 1.655 13.095 12.569 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 0.946 13.262 11.577 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 1.745 9.947 11.973 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 0.876 11.367 13.586 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 2.531 11.762 14.012 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 2.307 14.087 13.167 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 2.185 15.467 12.713 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 3.200 15.779 11.622 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 3.196 16.870 11.050 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 2.902 13.879 13.956 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 1.177 15.639 12.338 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 2.333 16.141 13.557 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 4.070 14.817 11.336 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 5.030 14.949 10.247 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 4.477 14.369 8.952 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 4.663 14.938 7.876 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 4.067 13.971 11.889 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 5.274 16.001 10.103 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 5.955 14.438 10.513 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 3.795 13.234 9.062 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 3.165 12.604 7.908 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 4.095 11.587 7.258 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 5.317 11.706 7.344 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 3.712 12.796 9.968 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 2.243 12.112 8.220 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 2.891 13.368 7.180 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 3.509 10.587 6.609 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 4.284 9.563 5.918 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 4.082 9.644 4.410 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 4.703 8.901 3.650 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 3.890 8.169 6.406 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 2.166 7.731 6.078 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 2.247 6.252 5.068 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 2.500 10.534 6.594 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 5.340 9.723 6.137 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 4.525 7.423 5.927 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 4.057 8.099 7.480 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 3.210 10.551 3.983 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 2.852 10.665 2.574 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 1.484 10.052 2.302 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 0.828 9.545 3.212 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 1.033 10.060 1.190 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 2.784 11.177 4.651 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 2.848 11.715 2.284 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 3.606 10.166 1.966 1.00 0.00 H \r\n194,204c194,204\r\n< pose -12.3782 3.36509 10.2507 1.36485 0.05509 -0.71632 -4.66543 0 -1.37962 0 0 0 0 0.98458 0 0.03139 -5.28393 0 0.78902 0.16298 -5.66226 0 9.64007 0 17.0864 0 13.6443\r\n< GLY:NtermProteinFull_1 -1.33747 0.35875 0.91232 0.00013 0 -0.01503 -1.37596 0 0 0 0 0 0 0 0 0 0 0 0.13964 0 0 0 0.79816 0 0 0 -0.51946\r\n< DBR:C-conjugated_2 -2.54283 1.45471 1.53142 1.36202 0.04463 -0.14309 -1.49612 0 0 0 0 0 0 0.49229 0 0.0157 -2.64197 0 0.00721 0 0.55449 0 0 0 0.32393 0 -1.03761\r\n< GLY_3 -0.90313 0.49333 0.85467 0.00015 0 0.00119 -0.8958 0 0 0 0 0 0 0 0 0 0 0 0.00829 0 -0.49641 0 0.79816 0 2.28821 0 2.14865\r\n< GLY_4 -1.21244 0.25742 1.42483 2e-05 0 -0.02863 -0.40003 0 0 0 0 0 0 0 0 0 0 0 0.06085 0 -1.35352 0 0.79816 0 3.53823 0 3.08489\r\n< GLY_5 -0.9636 0.0312 1.20295 0.00012 0 -0.10467 -0.04866 0 0 0 0 0 0 0 0 0 0 0 0.10038 0 -1.20637 0 0.79816 0 2.80829 0 2.61779\r\n< GLY_6 -0.53055 0.02026 0.47748 7e-05 0 -0.08386 0.14809 0 0 0 0 0 0 0 0 0 0 0 0.0021 0 -1.05801 0 0.79816 0 2.51361 0 2.28735\r\n< GLY_7 -1.10583 0.06531 0.81975 0.00011 0 -0.06448 0.64866 0 0 0 0 0 0 0 0 0 0 0 0.08339 0 -1.35599 0 0.79816 0 2.79048 0 2.67956\r\n< GLY_8 -0.63751 0.02084 0.73139 8e-05 0 -0.06756 0.26637 0 0 0 0 0 0 0 0 0 0 0 0.16356 0 -0.96642 0 0.79816 0 2.38552 0 2.69443\r\n< CYS:SidechainConjugation_9 -2.46221 0.60186 1.3143 0.00203 0.01046 -0.17752 -0.01803 0 0 0 0 0 0 0.49229 0 0.0157 -2.64197 0 0.2236 0.16298 0.21998 0 3.25479 0 0.65621 0 1.65447\r\n< GLY:CtermProteinFull_10 -0.68267 0.06141 0.98159 0.00014 0 -0.03267 -1.49394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 -0.21811 0 -0.5861\r\n---\r\n> pose -22.2495 105.068 20.5754 0.11035 0.05157 -1.56648 -6.81855 0 -1.71879 -0.93558 0 0 0 2.93887 0 41.8148 58.5539 0 1.19367 0.82975 -5.36806 0 9.64007 0 17.4896 0 219.609\r\n> GLY:NtermProteinFull_1 -1.92039 2.72907 1.66565 6e-05 0 -0.20382 -1.8991 0 0 0 0 0 0 0 0 0 0 0 0.10358 0 0 0 0.79816 0 0 0 1.27321\r\n> DBR:C-conjugated_2 -2.97822 45.9117 2.54267 0.10642 0.01574 -0.40945 -0.75949 0 0 0 0 0 0 1.46944 0 21.326 29.277 0 0.58899 0 1.24556 0 0 0 1.55921 0 99.8955\r\n> GLY_3 -2.80253 5.18898 2.6974 5e-05 0 -0.04222 -0.77006 0 0 0 0 0 0 0 0 0 0 0 0.00821 0 -1.08953 0 0.79816 0 2.92655 0 6.91501\r\n> GLY_4 -2.44772 0.11701 2.27593 5e-05 0 -0.11442 -1.3271 0 0 0 0 0 0 0 0 0 0 0 0.30998 0 -1.06575 0 0.79816 0 2.17355 0 0.71969\r\n> GLY_5 -1.29801 0.20275 1.52985 2e-05 0 -0.2417 0.52558 0 0 0 0 0 0 0 0 0 0 0 0.03264 0 -0.91551 0 0.79816 0 2.0942 0 2.72799\r\n> GLY_6 -0.76663 0.03541 0.90805 5e-05 0 -0.00447 0.33221 0 0 0 0 0 0 0 0 0 0 0 0.11544 0 -1.06884 0 0.79816 0 2.10546 0 2.45483\r\n> GLY_7 -1.25079 0.1277 1.36471 0.00012 0 -0.05593 -0.2844 0 0 0 0 0 0 0 0 0 0 0 0.03933 0 -1.05401 0 0.79816 0 2.33114 0 2.01604\r\n> GLY_8 -2.35349 0.20288 2.12468 7e-05 0 -0.14169 -0.39196 0 0 0 0 0 0 0 0 0 0 0 0.01144 0 -1.35941 0 0.79816 0 2.82355 0 1.71423\r\n> CYS:SidechainConjugation_9 -4.42856 50.2837 2.75533 0.00337 0.03584 -0.28862 0.38218 0 0 0 0 0 0 1.46944 0 20.4888 29.277 0 -0.01595 0.82975 -0.06057 0 3.25479 0 1.39291 0 105.379\r\n> GLY:CtermProteinFull_10 -2.00314 0.26868 2.7111 0.00014 0 -0.06417 -2.62641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.08303 0 -0.83262\r\nOnly in /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine: S_0008.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62139/crosslinkermover_methyllanthionine/S_0009.pdb /home/benchmark/working_dir/commits:20649/crosslinkermover_methyllanthionine/S_0009.pdb\r\n11,93c11,93\r\n< ATOM 1 N GLY A 1 4.124 5.587 1.841 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 4.153 6.004 0.445 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 3.039 5.337 -0.352 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 2.307 4.496 0.169 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 4.864 6.039 2.340 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 3.246 5.840 2.247 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 4.243 4.595 1.896 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 4.048 7.087 0.386 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 5.119 5.751 0.009 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 2.916 5.717 -1.620 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 1.902 5.100 -2.489 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 2.165 5.506 -3.905 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 2.351 4.667 -4.811 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 0.531 5.557 -2.035 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 -0.085 6.044 -0.758 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 2.221 6.195 -2.024 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 3.500 6.451 -2.084 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 1.974 4.019 -2.414 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 0.022 6.026 -2.890 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 0.104 7.148 -0.651 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 0.352 5.563 0.119 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 -1.172 5.848 -0.782 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 2.201 6.879 -4.230 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 2.462 7.339 -5.589 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 2.161 8.825 -5.735 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 1.862 9.507 -4.755 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 2.043 7.561 -3.502 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 3.504 7.148 -5.843 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 1.851 6.769 -6.289 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 2.241 9.321 -6.965 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 2.007 10.734 -7.238 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 2.746 11.182 -8.492 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 3.191 10.358 -9.290 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 2.469 8.703 -7.731 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 0.939 10.910 -7.358 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 2.336 11.328 -6.385 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 2.874 12.494 -8.660 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 3.367 13.062 -9.909 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 4.877 12.900 -10.029 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 5.633 13.842 -9.793 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 2.622 13.114 -7.904 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 2.877 12.572 -10.750 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 3.107 14.119 -9.957 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 5.311 11.699 -10.398 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 6.720 11.443 -10.668 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 7.460 11.042 -9.398 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 8.686 11.134 -9.327 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 4.646 10.944 -10.494 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 6.811 10.651 -11.411 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 7.178 12.336 -11.093 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 6.708 10.598 -8.396 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 7.298 10.045 -7.183 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 6.228 9.728 -6.146 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 5.060 10.074 -6.319 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 5.703 10.645 -8.478 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 7.852 9.139 -7.428 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 8.012 10.756 -6.768 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 6.634 9.068 -5.066 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 5.698 8.634 -4.037 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 5.757 7.124 -3.841 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 6.728 6.475 -4.230 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 7.617 8.862 -4.957 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 5.931 9.135 -3.098 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 4.687 8.929 -4.316 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 4.712 6.570 -3.235 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 4.591 5.125 -3.084 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 4.698 4.420 -4.430 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 4.825 5.065 -5.471 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 3.258 4.762 -2.429 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 2.220 6.188 -2.028 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 0.541 5.557 -2.038 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 3.983 7.166 -2.869 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 5.400 4.775 -2.443 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 2.692 4.108 -3.093 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 3.444 4.211 -1.507 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 4.645 3.093 -4.403 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 4.707 2.299 -5.625 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 5.689 1.143 -5.481 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 6.312 0.972 -4.434 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 5.863 0.387 -6.396 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 4.561 2.622 -3.514 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 3.715 1.911 -5.857 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 5.007 2.935 -6.457 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 6.791 6.280 8.763 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 5.527 5.556 8.686 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 4.709 6.004 7.481 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 3.893 6.920 7.579 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 7.306 5.967 9.561 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 7.324 6.110 7.935 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 6.609 7.260 8.848 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 5.724 4.486 8.619 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 4.957 5.721 9.599 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 4.933 5.352 6.345 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 4.238 5.747 5.109 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 3.105 4.799 4.867 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 1.943 5.201 4.645 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 5.230 5.716 3.964 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 5.379 5.900 2.484 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 6.272 6.989 4.711 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 5.589 4.544 6.237 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 3.840 6.750 5.225 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 5.658 4.746 4.259 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 6.472 5.963 2.225 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 4.919 6.827 2.136 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 4.917 5.042 1.963 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 3.355 3.411 4.887 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 2.310 2.440 4.583 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 2.905 1.080 4.240 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 3.919 0.675 4.808 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 4.281 3.080 5.118 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 1.642 2.344 5.438 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 1.711 2.800 3.746 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 2.267 0.379 3.309 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 2.734 -0.937 2.887 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 3.794 -0.822 1.799 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 4.383 -1.821 1.386 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 1.438 0.767 2.882 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 3.144 -1.470 3.745 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 1.891 -1.521 2.519 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 4.031 0.401 1.338 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 5.059 0.656 0.336 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 5.180 2.145 0.037 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 4.309 2.934 0.403 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 3.486 1.175 1.691 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 6.016 0.273 0.690 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 4.816 0.116 -0.580 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 6.265 2.523 -0.631 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 6.524 3.923 -0.942 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 7.541 4.523 0.021 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 7.703 4.046 1.144 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 6.927 1.822 -0.931 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 6.892 4.007 -1.964 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 5.592 4.486 -0.889 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 8.225 5.570 -0.426 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 9.213 6.251 0.403 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 8.964 7.753 0.435 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 9.869 8.536 0.724 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 8.057 5.904 -1.365 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 9.175 5.851 1.416 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 10.212 6.052 0.016 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 7.732 8.150 0.136 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 7.383 9.563 0.047 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 6.949 10.109 1.402 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 6.740 11.312 1.559 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 7.019 7.456 -0.035 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 8.240 10.128 -0.319 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 6.578 9.695 -0.676 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 6.814 9.218 2.378 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 6.386 9.606 3.716 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 7.580 9.800 4.642 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 8.702 9.416 4.313 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 5.454 8.549 4.310 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 6.269 6.984 4.707 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 5.234 5.721 3.967 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 7.014 8.246 2.188 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 5.843 10.548 3.646 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 5.002 8.936 5.224 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 4.647 8.341 3.609 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 7.332 10.400 5.802 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 8.353 10.522 6.835 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 8.113 9.531 7.967 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 7.154 8.759 7.936 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 8.862 9.496 8.903 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 6.412 10.780 5.972 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 9.336 10.349 6.398 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 8.351 11.538 7.230 1.00 0.00 H \r\n194,204c194,204\r\n< pose -21.3342 984.13 18.6772 0.01714 0.0247 -1.33214 -3.40902 0 -1.21616 0 0 0 0 1.99056 0 82.9726 0.67387 0 1.26977 17.3632 -5.32146 0 9.64007 0 25.3813 0 1109.53\r\n< GLY:NtermProteinFull_1 -2.04118 119.374 0.91169 0.00013 0 -0.31178 -0.01401 0 0 0 0 0 0 0 0 0 0 0 0.02537 0 0 0 0.79816 0 0 0 118.743\r\n< DBR:C-conjugated_2 -3.43177 345.587 3.01609 0.00269 0.00703 -0.35872 -0.71673 0 0 0 0 0 0 0.99528 0 41.4863 0.33693 0 0.00094 0 0.93811 0 0 0 3.13291 0 390.996\r\n< GLY_3 -3.00503 27.2376 2.17322 0.00013 0 -0.06751 -0.83992 0 0 0 0 0 0 0 0 0 0 0 0.01187 0 -1.22193 0 0.79816 0 4.55342 0 29.64\r\n< GLY_4 -1.44602 0.12309 1.84172 0.00011 0 0.06835 -0.87731 0 0 0 0 0 0 0 0 0 0 0 0.53563 0 -1.13489 0 0.79816 0 2.95835 0 2.8672\r\n< GLY_5 -0.63802 0.04399 0.87063 0.00012 0 -0.04074 0.34848 0 0 0 0 0 0 0 0 0 0 0 0.17706 0 -0.64397 0 0.79816 0 3.59279 0 4.50849\r\n< GLY_6 -0.66151 0.11059 0.89013 7e-05 0 0.05052 -0.59377 0 0 0 0 0 0 0 0 0 0 0 0.26374 0 -1.05374 0 0.79816 0 2.96528 0 2.76947\r\n< GLY_7 -1.76314 0.09448 2.12925 0.00013 0 0.05709 -0.06764 0 0 0 0 0 0 0 0 0 0 0 0.077 0 -1.33484 0 0.79816 0 2.3204 0 2.3109\r\n< GLY_8 -1.98561 0.24865 1.24418 9e-05 0 -0.11535 0.69946 0 0 0 0 0 0 0 0 0 0 0 0.14786 0 -1.11778 0 0.79816 0 3.05518 0 2.97484\r\n< CYS:SidechainConjugation_9 -5.43436 491.236 4.35508 0.01353 0.01766 -0.67329 -1.45681 0 0 0 0 0 0 0.99528 0 41.4863 0.33693 0 0.03029 17.3632 0.24758 0 3.25479 0 2.22407 0 553.996\r\n< GLY:CtermProteinFull_10 -0.92761 0.07487 1.24516 0.00014 0 0.0593 0.10924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.57897 0 1.93823\r\n---\r\n> pose -13.5633 4.46525 11.5631 0.00786 0.06224 -0.72075 -2.28793 0 0 -1.10938 0 0 0 1.00474 0 16.615 3.37614 0 0.36659 0.67856 -7.62566 0 9.64007 0 15.9495 0 38.422\r\n> GLY:NtermProteinFull_1 -1.42467 0.24299 2.14617 0.0001 0 -0.00501 -2.38895 0 0 0 0 0 0 0 0 0 0 0 0.04085 0 0 0 0.79816 0 0 0 -0.59036\r\n> DBR:C-conjugated_2 -2.69364 1.7008 0.85726 0.00382 0.01768 -0.2481 0.60916 0 0 0 0 0 0 0.50237 0 13.6059 1.68807 0 0.07233 0 -0.56568 0 0 0 0.06196 0 15.6119\r\n> GLY_3 -0.99077 0.1229 0.93397 6e-05 0 -0.12005 0.40015 0 0 0 0 0 0 0 0 0 0 0 0.00011 0 -1.12785 0 0.79816 0 1.86814 0 1.88482\r\n> GLY_4 -0.31263 0.02158 0.39885 5e-05 0 -0.04048 0.18977 0 0 0 0 0 0 0 0 0 0 0 0.03605 0 -1.05376 0 0.79816 0 2.63396 0 2.67153\r\n> GLY_5 -1.00773 0.14259 1.06126 0.00012 0 -0.05855 0.11708 0 0 0 0 0 0 0 0 0 0 0 0.02337 0 -1.27695 0 0.79816 0 2.28864 0 2.08799\r\n> GLY_6 -0.98517 0.16087 0.51582 7e-05 0 -0.14954 0.36313 0 0 0 0 0 0 0 0 0 0 0 0.00602 0 -1.33876 0 0.79816 0 2.75608 0 2.12668\r\n> GLY_7 -1.02576 0.11122 0.66848 8e-05 0 -0.07669 0.72105 0 0 0 0 0 0 0 0 0 0 0 0.08509 0 -1.10907 0 0.79816 0 2.95444 0 3.12699\r\n> GLY_8 -0.93025 0.04694 0.76024 5e-05 0 -0.05504 0.19371 0 0 0 0 0 0 0 0 0 0 0 0.00472 0 -1.07129 0 0.79816 0 2.46864 0 2.21588\r\n> CYS:SidechainConjugation_9 -3.10402 1.83683 1.99035 0.00337 0.04457 -0.10686 0.19947 0 0 0 0 0 0 0.50237 0 3.00906 1.68807 0 0.09803 0.67856 -0.0823 0 3.25479 0 0.86353 0 10.8758\r\n> GLY:CtermProteinFull_10 -1.08861 0.07853 2.23072 0.00014 0 0.13958 -2.6925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.05411 0 -0.47989\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 -4.422 2.241 5.053 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 -3.666 1.307 5.878 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 -2.441 0.784 5.137 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 -2.320 -0.415 4.888 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 -5.218 2.568 5.563 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 -3.841 3.018 4.810 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 -4.727 1.780 4.220 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 -3.355 1.802 6.797 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 -4.306 0.472 6.163 1.00 0.00 H \r\n< HETATM 10 N DBR A 2 -1.536 1.692 4.787 1.00 0.00 N \r\n< HETATM 11 CA DBR A 2 -0.308 1.288 4.084 1.00 0.00 C \r\n< HETATM 12 C DBR A 2 0.834 1.316 5.051 1.00 0.00 C \r\n< HETATM 13 O DBR A 2 1.966 0.882 4.751 1.00 0.00 O \r\n< HETATM 14 CB DBR A 2 -0.071 2.243 2.932 1.00 0.00 C \r\n< HETATM 15 CG DBR A 2 0.479 0.993 2.315 1.00 0.00 C \r\n< HETATM 16 V1 DBR A 2 -0.940 3.094 1.596 1.00 0.00 X \r\n< HETATM 17 H DBR A 2 -1.616 2.719 4.971 1.00 0.00 H \r\n< HETATM 18 HA DBR A 2 -0.425 0.277 3.706 1.00 0.00 H \r\n< HETATM 19 1HB DBR A 2 0.759 2.899 3.236 1.00 0.00 H \r\n< HETATM 20 1HG DBR A 2 1.018 1.254 1.363 1.00 0.00 H \r\n< HETATM 21 2HG DBR A 2 -0.309 0.286 2.046 1.00 0.00 H \r\n< HETATM 22 3HG DBR A 2 1.176 0.514 3.024 1.00 0.00 H \r\n< ATOM 23 N GLY A 3 0.629 1.850 6.341 1.00 0.00 N \r\n< ATOM 24 CA GLY A 3 1.718 1.969 7.304 1.00 0.00 C \r\n< ATOM 25 C GLY A 3 1.267 2.707 8.557 1.00 0.00 C \r\n< ATOM 26 O GLY A 3 0.072 2.897 8.781 1.00 0.00 O \r\n< ATOM 27 H GLY A 3 -0.296 2.158 6.605 1.00 0.00 H \r\n< ATOM 28 1HA GLY A 3 2.076 0.975 7.571 1.00 0.00 H \r\n< ATOM 29 2HA GLY A 3 2.552 2.498 6.845 1.00 0.00 H \r\n< ATOM 30 N GLY A 4 2.231 3.121 9.372 1.00 0.00 N \r\n< ATOM 31 CA GLY A 4 1.935 3.838 10.607 1.00 0.00 C \r\n< ATOM 32 C GLY A 4 1.827 5.337 10.362 1.00 0.00 C \r\n< ATOM 33 O GLY A 4 1.401 6.090 11.238 1.00 0.00 O \r\n< ATOM 34 H GLY A 4 3.194 2.936 9.131 1.00 0.00 H \r\n< ATOM 35 1HA GLY A 4 1.001 3.466 11.028 1.00 0.00 H \r\n< ATOM 36 2HA GLY A 4 2.718 3.641 11.339 1.00 0.00 H \r\n< ATOM 37 N GLY A 5 2.216 5.765 9.166 1.00 0.00 N \r\n< ATOM 38 CA GLY A 5 2.224 7.183 8.825 1.00 0.00 C \r\n< ATOM 39 C GLY A 5 0.820 7.683 8.511 1.00 0.00 C \r\n< ATOM 40 O GLY A 5 0.537 8.103 7.389 1.00 0.00 O \r\n< ATOM 41 H GLY A 5 2.513 5.092 8.475 1.00 0.00 H \r\n< ATOM 42 1HA GLY A 5 2.640 7.754 9.655 1.00 0.00 H \r\n< ATOM 43 2HA GLY A 5 2.874 7.347 7.965 1.00 0.00 H \r\n< ATOM 44 N GLY A 6 -0.057 7.635 9.508 1.00 0.00 N \r\n< ATOM 45 CA GLY A 6 -1.418 8.134 9.356 1.00 0.00 C \r\n< ATOM 46 C GLY A 6 -2.289 7.138 8.601 1.00 0.00 C \r\n< ATOM 47 O GLY A 6 -3.476 7.380 8.381 1.00 0.00 O \r\n< ATOM 48 H GLY A 6 0.227 7.242 10.394 1.00 0.00 H \r\n< ATOM 49 1HA GLY A 6 -1.847 8.327 10.339 1.00 0.00 H \r\n< ATOM 50 2HA GLY A 6 -1.399 9.084 8.822 1.00 0.00 H \r\n< ATOM 51 N GLY A 7 -1.693 6.018 8.208 1.00 0.00 N \r\n< ATOM 52 CA GLY A 7 -2.386 5.028 7.391 1.00 0.00 C \r\n< ATOM 53 C GLY A 7 -2.135 5.265 5.908 1.00 0.00 C \r\n< ATOM 54 O GLY A 7 -2.608 4.508 5.060 1.00 0.00 O \r\n< ATOM 55 H GLY A 7 -0.736 5.848 8.481 1.00 0.00 H \r\n< ATOM 56 1HA GLY A 7 -2.048 4.029 7.666 1.00 0.00 H \r\n< ATOM 57 2HA GLY A 7 -3.456 5.073 7.595 1.00 0.00 H \r\n< ATOM 58 N GLY A 8 -1.389 6.320 5.600 1.00 0.00 N \r\n< ATOM 59 CA GLY A 8 -1.122 6.693 4.216 1.00 0.00 C \r\n< ATOM 60 C GLY A 8 -0.044 5.807 3.605 1.00 0.00 C \r\n< ATOM 61 O GLY A 8 0.642 5.069 4.313 1.00 0.00 O \r\n< ATOM 62 H GLY A 8 -0.997 6.879 6.344 1.00 0.00 H \r\n< ATOM 63 1HA GLY A 8 -2.039 6.609 3.633 1.00 0.00 H \r\n< ATOM 64 2HA GLY A 8 -0.809 7.736 4.173 1.00 0.00 H \r\n< ATOM 65 N CYS A 9 0.102 5.884 2.287 1.00 0.00 N \r\n< ATOM 66 CA CYS A 9 1.065 5.054 1.573 1.00 0.00 C \r\n< ATOM 67 C CYS A 9 1.966 5.899 0.681 1.00 0.00 C \r\n< ATOM 68 O CYS A 9 1.635 7.037 0.347 1.00 0.00 O \r\n< ATOM 69 CB CYS A 9 0.345 4.010 0.718 1.00 0.00 C \r\n< ATOM 70 SG CYS A 9 -0.938 3.090 1.601 1.00 0.00 S \r\n< ATOM 71 V1 CYS A 9 -0.075 2.247 2.927 1.00 0.00 X \r\n< ATOM 72 H CYS A 9 -0.468 6.535 1.766 1.00 0.00 H \r\n< ATOM 73 HA CYS A 9 1.685 4.537 2.304 1.00 0.00 H \r\n< ATOM 74 1HB CYS A 9 -0.119 4.499 -0.139 1.00 0.00 H \r\n< ATOM 75 2HB CYS A 9 1.070 3.293 0.333 1.00 0.00 H \r\n< ATOM 76 N GLY A 10 3.107 5.336 0.299 1.00 0.00 N \r\n< ATOM 77 CA GLY A 10 4.026 6.009 -0.611 1.00 0.00 C \r\n< ATOM 78 C GLY A 10 5.239 5.137 -0.913 1.00 0.00 C \r\n< ATOM 79 O GLY A 10 5.352 4.019 -0.412 1.00 0.00 O \r\n< ATOM 80 OXT GLY A 10 6.098 5.539 -1.648 1.00 0.00 O \r\n< ATOM 81 H GLY A 10 3.344 4.418 0.647 1.00 0.00 H \r\n< ATOM 82 1HA GLY A 10 3.508 6.251 -1.539 1.00 0.00 H \r\n< ATOM 83 2HA GLY A 10 4.351 6.950 -0.169 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 7.942 3.460 -1.503 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 8.015 4.860 -1.102 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 6.638 5.402 -0.739 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 5.637 4.692 -0.833 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 8.857 3.131 -1.735 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 7.573 2.916 -0.750 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 7.345 3.373 -2.301 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 8.685 4.959 -0.248 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 8.440 5.449 -1.914 1.00 0.00 H \r\n> HETATM 10 N DBR A 2 6.595 6.664 -0.325 1.00 0.00 N \r\n> HETATM 11 CA DBR A 2 5.306 7.309 -0.031 1.00 0.00 C \r\n> HETATM 12 C DBR A 2 5.245 8.621 -0.748 1.00 0.00 C \r\n> HETATM 13 O DBR A 2 6.229 9.086 -1.361 1.00 0.00 O \r\n> HETATM 14 CB DBR A 2 5.190 7.499 1.468 1.00 0.00 C \r\n> HETATM 15 CG DBR A 2 5.251 7.910 2.908 1.00 0.00 C \r\n> HETATM 16 V1 DBR A 2 3.430 7.323 1.096 1.00 0.00 X \r\n> HETATM 17 H DBR A 2 7.432 7.275 -0.180 1.00 0.00 H \r\n> HETATM 18 HA DBR A 2 4.497 6.676 -0.386 1.00 0.00 H \r\n> HETATM 19 1HB DBR A 2 5.638 6.502 1.351 1.00 0.00 H \r\n> HETATM 20 1HG DBR A 2 4.608 7.219 3.520 1.00 0.00 H \r\n> HETATM 21 2HG DBR A 2 4.865 8.919 3.065 1.00 0.00 H \r\n> HETATM 22 3HG DBR A 2 6.298 7.858 3.256 1.00 0.00 H \r\n> ATOM 23 N GLY A 3 4.041 9.356 -0.736 1.00 0.00 N \r\n> ATOM 24 CA GLY A 3 3.694 10.277 -1.811 1.00 0.00 C \r\n> ATOM 25 C GLY A 3 4.938 10.930 -2.399 1.00 0.00 C \r\n> ATOM 26 O GLY A 3 5.577 11.763 -1.755 1.00 0.00 O \r\n> ATOM 27 H GLY A 3 3.402 9.240 0.038 1.00 0.00 H \r\n> ATOM 28 1HA GLY A 3 3.158 9.739 -2.593 1.00 0.00 H \r\n> ATOM 29 2HA GLY A 3 3.021 11.045 -1.430 1.00 0.00 H \r\n> ATOM 30 N GLY A 4 5.278 10.548 -3.626 1.00 0.00 N \r\n> ATOM 31 CA GLY A 4 6.439 11.107 -4.308 1.00 0.00 C \r\n> ATOM 32 C GLY A 4 7.390 10.008 -4.766 1.00 0.00 C \r\n> ATOM 33 O GLY A 4 7.217 8.840 -4.419 1.00 0.00 O \r\n> ATOM 34 H GLY A 4 4.717 9.853 -4.097 1.00 0.00 H \r\n> ATOM 35 1HA GLY A 4 6.109 11.689 -5.168 1.00 0.00 H \r\n> ATOM 36 2HA GLY A 4 6.961 11.789 -3.639 1.00 0.00 H \r\n> ATOM 37 N GLY A 5 8.394 10.390 -5.547 1.00 0.00 N \r\n> ATOM 38 CA GLY A 5 9.470 9.476 -5.914 1.00 0.00 C \r\n> ATOM 39 C GLY A 5 8.981 8.414 -6.891 1.00 0.00 C \r\n> ATOM 40 O GLY A 5 9.146 8.550 -8.103 1.00 0.00 O \r\n> ATOM 41 H GLY A 5 8.413 11.337 -5.896 1.00 0.00 H \r\n> ATOM 42 1HA GLY A 5 10.288 10.039 -6.362 1.00 0.00 H \r\n> ATOM 43 2HA GLY A 5 9.862 8.997 -5.017 1.00 0.00 H \r\n> ATOM 44 N GLY A 6 8.380 7.357 -6.356 1.00 0.00 N \r\n> ATOM 45 CA GLY A 6 8.187 6.123 -7.109 1.00 0.00 C \r\n> ATOM 46 C GLY A 6 6.723 5.704 -7.112 1.00 0.00 C \r\n> ATOM 47 O GLY A 6 6.314 4.849 -7.899 1.00 0.00 O \r\n> ATOM 48 H GLY A 6 8.048 7.409 -5.404 1.00 0.00 H \r\n> ATOM 49 1HA GLY A 6 8.531 6.264 -8.133 1.00 0.00 H \r\n> ATOM 50 2HA GLY A 6 8.795 5.332 -6.671 1.00 0.00 H \r\n> ATOM 51 N GLY A 7 5.937 6.310 -6.229 1.00 0.00 N \r\n> ATOM 52 CA GLY A 7 4.544 5.918 -6.047 1.00 0.00 C \r\n> ATOM 53 C GLY A 7 3.927 6.620 -4.844 1.00 0.00 C \r\n> ATOM 54 O GLY A 7 4.240 7.776 -4.560 1.00 0.00 O \r\n> ATOM 55 H GLY A 7 6.314 7.061 -5.669 1.00 0.00 H \r\n> ATOM 56 1HA GLY A 7 3.977 6.161 -6.945 1.00 0.00 H \r\n> ATOM 57 2HA GLY A 7 4.485 4.838 -5.913 1.00 0.00 H \r\n> ATOM 58 N GLY A 8 3.049 5.914 -4.140 1.00 0.00 N \r\n> ATOM 59 CA GLY A 8 2.387 6.467 -2.965 1.00 0.00 C \r\n> ATOM 60 C GLY A 8 2.445 5.497 -1.792 1.00 0.00 C \r\n> ATOM 61 O GLY A 8 3.186 4.515 -1.822 1.00 0.00 O \r\n> ATOM 62 H GLY A 8 2.834 4.969 -4.426 1.00 0.00 H \r\n> ATOM 63 1HA GLY A 8 2.864 7.407 -2.688 1.00 0.00 H \r\n> ATOM 64 2HA GLY A 8 1.348 6.693 -3.204 1.00 0.00 H \r\n> ATOM 65 N CYS A 9 1.658 5.778 -0.758 1.00 0.00 N \r\n> ATOM 66 CA CYS A 9 1.813 5.108 0.527 1.00 0.00 C \r\n> ATOM 67 C CYS A 9 0.635 5.402 1.447 1.00 0.00 C \r\n> ATOM 68 O CYS A 9 -0.174 6.288 1.172 1.00 0.00 O \r\n> ATOM 69 CB CYS A 9 3.109 5.548 1.210 1.00 0.00 C \r\n> ATOM 70 SG CYS A 9 3.435 7.324 1.101 1.00 0.00 S \r\n> ATOM 71 V1 CYS A 9 5.182 7.498 1.466 1.00 0.00 X \r\n> ATOM 72 H CYS A 9 0.934 6.474 -0.866 1.00 0.00 H \r\n> ATOM 73 HA CYS A 9 1.860 4.033 0.354 1.00 0.00 H \r\n> ATOM 74 1HB CYS A 9 3.075 5.275 2.265 1.00 0.00 H \r\n> ATOM 75 2HB CYS A 9 3.952 5.022 0.763 1.00 0.00 H \r\n> ATOM 76 N GLY A 10 0.544 4.653 2.541 1.00 0.00 N \r\n> ATOM 77 CA GLY A 10 -0.477 4.896 3.553 1.00 0.00 C \r\n> ATOM 78 C GLY A 10 -0.456 3.817 4.627 1.00 0.00 C \r\n> ATOM 79 O GLY A 10 0.354 2.891 4.574 1.00 0.00 O \r\n> ATOM 80 OXT GLY A 10 -1.234 3.863 5.540 1.00 0.00 O \r\n> ATOM 81 H GLY A 10 1.199 3.897 2.675 1.00 0.00 H \r\n> ATOM 82 1HA GLY A 10 -0.313 5.872 4.009 1.00 0.00 H \r\n> ATOM 83 2HA GLY A 10 -1.459 4.924 3.079 1.00 0.00 H \r\n194,204c194,204\r\n< pose -15.516 2.73273 15.6273 0.24474 0.0557 -1.0528 -6.38229 0 -1.81419 -2.52805 0 0 0 1.00046 0 10.8605 -4.63937 0 0.33712 0.6327 -5.923 0 9.64007 0 15.2767 0 18.5523\r\n< GLY:NtermProteinFull_1 -1.39551 0.0448 1.48015 0.00016 0 0.10665 -0.8143 0 0 0 0 0 0 0 0 0 0 0 0.00453 0 0 0 0.79816 0 0 0 0.22465\r\n< DBR:C-conjugated_2 -2.27888 0.60897 1.69733 0.24103 0.04477 -0.1801 -0.34825 0 0 0 0 0 0 0.50023 0 5.43025 -2.31969 0 0.05897 0 0.09773 0 0 0 0.05471 0 3.60706\r\n< GLY_3 -1.62419 0.10497 1.82764 0.00012 0 -0.24582 0.04374 0 0 0 0 0 0 0 0 0 0 0 0.0001 0 -1.24744 0 0.79816 0 1.51275 0 1.17002\r\n< GLY_4 -0.8193 0.23032 1.00971 6e-05 0 -0.00157 -0.6207 0 0 0 0 0 0 0 0 0 0 0 0.0503 0 -1.06154 0 0.79816 0 2.2703 0 1.85574\r\n< GLY_5 -1.44186 0.34692 1.67569 0.00015 0 -0.23672 -0.3165 0 0 0 0 0 0 0 0 0 0 0 0.03842 0 -0.51612 0 0.79816 0 2.76996 0 3.1181\r\n< GLY_6 -1.00824 0.30868 1.24793 5e-05 0 -0.03056 -0.65681 0 0 0 0 0 0 0 0 0 0 0 0.12124 0 -0.9973 0 0.79816 0 3.09647 0 2.87963\r\n< GLY_7 -2.81414 0.32702 3.1088 5e-05 0 0.03513 -2.08672 0 0 0 0 0 0 0 0 0 0 0 0.0408 0 -1.09696 0 0.79816 0 2.00826 0 0.32039\r\n< GLY_8 -2.13786 0.25352 2.47303 0.00011 0 -0.32473 -1.24558 0 0 0 0 0 0 0 0 0 0 0 0.02845 0 -1.11572 0 0.79816 0 2.08307 0 0.81245\r\n< CYS:SidechainConjugation_9 -1.73636 0.50309 0.82577 0.00286 0.01094 -0.13358 -0.00638 0 0 0 0 0 0 0.50023 0 5.43025 -2.31969 0 -0.00569 0.6327 0.01436 0 3.25479 0 1.34739 0 8.32067\r\n< GLY:CtermProteinFull_10 -0.25969 0.00445 0.28125 0.00015 0 -0.04151 -0.33078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.13381 0 0.58583\r\n---\r\n> pose -14.7253 16.3648 13.4736 0.02998 0.04573 -0.14199 -2.21468 0 -2.78468 0 0 0 0 1.13279 0 46.833 4.36188 0 7.19456 2.00695 -6.35643 0 9.64007 0 22.5019 0 97.3622\r\n> GLY:NtermProteinFull_1 -1.25009 0.31704 1.11705 0.00013 0 -0.00538 0.65722 0 0 0 0 0 0 0 0 0 0 0 0.08035 0 0 0 0.79816 0 0 0 1.71448\r\n> DBR:C-conjugated_2 -2.70907 5.58832 2.03138 0.02532 0.01164 -0.09349 0.22969 0 0 0 0 0 0 0.56639 0 39.5659 2.18094 0 4.09322 0 -0.18749 0 0 0 0.01886 0 51.3216\r\n> GLY_3 -1.50742 2.48141 1.36499 4e-05 0 0.00622 -0.79408 0 0 0 0 0 0 0 0 0 0 0 0.00232 0 -0.62051 0 0.79816 0 2.74744 0 4.47859\r\n> GLY_4 -1.81125 0.15502 2.67677 0.00011 0 0.22367 -1.21838 0 0 0 0 0 0 0 0 0 0 0 0.35759 0 -1.18106 0 0.79816 0 4.19598 0 4.19661\r\n> GLY_5 -0.43389 0.03476 0.59916 0.00011 0 -0.07881 0.45724 0 0 0 0 0 0 0 0 0 0 0 1.54244 0 -0.67585 0 0.79816 0 3.59864 0 5.84197\r\n> GLY_6 -0.64378 0.13464 0.85663 6e-05 0 0.01779 -0.4675 0 0 0 0 0 0 0 0 0 0 0 0.16872 0 -1.11179 0 0.79816 0 3.6942 0 3.44714\r\n> GLY_7 -1.58933 0.03921 1.98238 6e-05 0 0.01589 -0.72759 0 0 0 0 0 0 0 0 0 0 0 4e-05 0 -1.17238 0 0.79816 0 3.36501 0 2.71146\r\n> GLY_8 -1.99248 0.24845 1.33702 0.00011 0 -0.18346 0.41621 0 0 0 0 0 0 0 0 0 0 0 0.9466 0 -1.19922 0 0.79816 0 3.31958 0 3.69095\r\n> CYS:SidechainConjugation_9 -2.51897 7.3437 1.29052 0.00388 0.03409 -0.00744 -0.49489 0 0 0 0 0 0 0.56639 0 7.26707 2.18094 0 0.0033 2.00695 -0.20813 0 3.25479 0 1.53985 0 22.262\r\n> GLY:CtermProteinFull_10 -0.26898 0.0222 0.21771 0.00015 0 -0.03698 -0.27261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.02232 0 0.48198\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\n3,10c3,8\r\n< SCORE: 20.500 9.679 1.005 0.000 0.000 -5.798 0.000 -12.314 0.252 0.635 0.332 0.076 1.575 11.702 0.000 -0.887 0.000 0.000 -0.899 0.000 0.066 -7.520 0.000 12.955 9.640 0.000 0.000 S_0001\r\n< SCORE: 11.046 0.149 0.995 0.000 0.000 -4.757 0.000 -14.419 1.898 -4.685 0.032 0.061 4.644 12.538 0.000 0.000 0.000 -3.827 -0.851 0.000 0.399 -7.589 0.000 16.818 9.640 0.000 0.000 S_0003\r\n< SCORE: 19.640 2.652 0.991 0.000 0.000 -4.916 0.000 -12.726 1.541 -1.459 0.012 0.052 3.226 9.537 0.000 0.000 0.000 -1.078 -0.819 0.000 2.019 -5.721 0.000 16.689 9.640 0.000 0.000 S_0005\r\n< SCORE: 21.550 12.302 1.006 0.000 0.000 -1.884 0.000 -14.405 0.702 -3.605 0.342 0.090 2.134 12.787 0.000 0.000 0.000 -3.303 -0.880 0.000 0.663 -7.157 0.000 13.119 9.640 0.000 0.000 S_0006\r\n< SCORE: 13.644 0.031 0.985 0.000 0.000 -5.284 0.000 -12.378 0.163 -4.665 1.365 0.055 3.365 10.251 0.000 0.000 0.000 -1.380 -0.716 0.000 0.789 -5.662 0.000 17.086 9.640 0.000 0.000 S_0007\r\n< SCORE: 80.857 29.664 1.135 0.000 0.000 -3.287 0.000 -17.543 0.923 -2.220 0.091 0.043 26.282 14.729 0.000 -0.816 0.000 -0.847 -1.181 0.000 1.245 -6.642 0.000 29.641 9.640 0.000 0.000 S_0008\r\n< SCORE: 1109.528 82.973 1.991 0.000 0.000 0.674 0.000 -21.334 17.363 -3.409 0.017 0.025 984.130 18.677 0.000 0.000 0.000 -1.216 -1.332 0.000 1.270 -5.321 0.000 25.381 9.640 0.000 0.000 S_0009\r\n< SCORE: 18.552 10.860 1.000 0.000 0.000 -4.639 0.000 -15.516 0.633 -6.382 0.245 0.056 2.733 15.627 0.000 -2.528 0.000 -1.814 -1.053 0.000 0.337 -5.923 0.000 15.277 9.640 0.000 0.000 S_0010\r\n---\r\n> SCORE: 114.040 12.049 1.104 0.000 0.000 84.019 0.000 -11.824 0.259 0.414 0.277 0.079 1.532 10.065 0.000 0.000 0.000 -1.095 -0.877 0.000 0.575 -6.318 0.000 14.140 9.640 0.000 0.000 S_0001\r\n> SCORE: 22.313 0.191 0.987 0.000 0.000 4.269 0.000 -12.675 0.076 0.654 0.029 0.075 3.068 10.947 0.000 0.000 0.000 -1.095 -0.893 0.000 0.687 -6.663 0.000 13.017 9.640 0.000 0.000 S_0003\r\n> SCORE: 22.823 2.354 1.004 0.000 0.000 5.385 0.000 -14.855 0.217 -6.116 0.012 0.051 4.428 13.124 0.000 -0.937 0.000 0.000 -0.945 0.000 0.330 -7.113 0.000 16.243 9.640 0.000 0.000 S_0006\r\n> SCORE: 219.609 41.815 2.939 0.000 0.000 58.554 0.000 -22.249 0.830 -6.819 0.110 0.052 105.068 20.575 0.000 -0.936 0.000 -1.719 -1.566 0.000 1.194 -5.368 0.000 17.490 9.640 0.000 0.000 S_0007\r\n> SCORE: 38.422 16.615 1.005 0.000 0.000 3.376 0.000 -13.563 0.679 -2.288 0.008 0.062 4.465 11.563 0.000 -1.109 0.000 0.000 -0.721 0.000 0.367 -7.626 0.000 15.949 9.640 0.000 0.000 S_0009\r\n> SCORE: 97.362 46.833 1.133 0.000 0.000 4.362 0.000 -14.725 2.007 -2.215 0.030 0.046 16.365 13.474 0.000 0.000 0.000 -2.785 -0.142 0.000 7.195 -6.356 0.000 22.502 9.640 0.000 0.000 S_0010\r\n",
"state": "failed"
},
"crosslinkermover_octahedral": {
"log": "",
"state": "passed"
},
"crosslinkermover_octahedral_s2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_planar": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_planar_d2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_pyramidal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_asp": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_c2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_d2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_thioether": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_planar": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_planar_c3_symm": {
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"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62139/simple_cycpep_predict_lanthionine/log1 and /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine/log1 differ\r\nFiles /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\r\nFiles /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\nOnly in /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine: S_0003.pdb\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 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protocols.relax.FastRelax: CMD: repack 7.53835 0.644415 0.644415 0.55\r\n< protocols.relax.FastRelax: CMD: min -6.36445 0.767597 0.767597 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -6.36445 -6.36445 0.767597 0.767597 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -6.36445 0.767597 0.767597 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -6.36445 0.767597 0.767597 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 19.3786\r\n> protocols.relax.FastRelax: CMD: repack 19.3925 0.671958 0.671958 0.55\r\n> protocols.relax.FastRelax: CMD: min 5.45781 0.73599 0.73599 0.55\r\n> protocols.relax.FastRelax: MRP: 0 5.45781 5.45781 0.73599 0.73599 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 5.45781 0.73599 0.73599 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 5.45781 0.73599 0.73599 0.55\r\n236,238c236,238\r\n< protocols.relax.FastRelax: CMD: repeat 22.7417 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 22.7417 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.9395 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 34.5978 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 34.5978 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.8691 0 0 0.022\r\n243,248c243,248\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 20.9453\r\n< protocols.relax.FastRelax: CMD: repack 20.9395 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 20.9601 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 20.9581 0.000180259 0.000180259 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 20.9581 0.000180259 0.000180259 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.3601 0.000180259 0.000180259 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 32.8672\r\n> protocols.relax.FastRelax: CMD: repack 32.8691 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.889 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 32.8871 9.75591e-05 9.75591e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 32.8871 9.75591e-05 9.75591e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.2725 9.75591e-05 9.75591e-05 0.14575\r\n253,258c253,258\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 21.3601\r\n< protocols.relax.FastRelax: CMD: repack 21.3601 0.000180259 0.000180259 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.3883 0.000180259 0.000180259 0.154\r\n< protocols.relax.FastRelax: CMD: min 21.388 7.40401e-05 7.40401e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.388 7.40401e-05 7.40401e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.9119 7.40401e-05 7.40401e-05 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 33.2725\r\n> protocols.relax.FastRelax: CMD: repack 33.2725 9.75591e-05 9.75591e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.2996 9.75591e-05 9.75591e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 33.2994 7.9702e-05 7.9702e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.2994 7.9702e-05 7.9702e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.8019 7.9702e-05 7.9702e-05 0.30745\r\n263,268c263,268\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 21.9112\r\n< protocols.relax.FastRelax: CMD: repack 21.9119 7.40401e-05 7.40401e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.9532 7.40401e-05 7.40401e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 21.9529 8.93278e-05 8.93278e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.9529 8.93278e-05 8.93278e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.7397 8.93278e-05 8.93278e-05 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 33.8027\r\n> protocols.relax.FastRelax: CMD: repack 33.8019 7.9702e-05 7.9702e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.8415 7.9702e-05 7.9702e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 33.8414 8.15965e-05 8.15965e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.8414 8.15965e-05 8.15965e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 34.596 8.15965e-05 8.15965e-05 0.55\r\n273,278c273,278\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 22.7374\r\n< protocols.relax.FastRelax: CMD: repack 22.7397 8.93278e-05 8.93278e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 22.7397 0.000110632 0.000110632 0.55\r\n< protocols.relax.FastRelax: MRP: 0 22.7397 22.7397 0.000110632 0.000110632 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 22.7397 0.000110632 0.000110632 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 22.7397 0.000110632 0.000110632 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 34.5981\r\n> protocols.relax.FastRelax: CMD: repack 34.596 8.15965e-05 8.15965e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 34.596 8.56399e-05 8.56399e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 34.596 34.596 8.56399e-05 8.56399e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 34.596 8.56399e-05 8.56399e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 34.596 8.56399e-05 8.56399e-05 0.55\r\n282c282\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1\t--\t30.4362\t2\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1\t--\t30.5375\t2\t1\r\n333,335c333,335\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 2975.19 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2975.19 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2555.1 0 0 0.022\r\n340,345c340,345\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2544.98\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 -8.93618 0.848662 0.848662 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -8.93618 0.848662 0.848662 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -4.5859 0.848662 0.848662 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2555.12\r\n> protocols.relax.FastRelax: CMD: repack 2555.1 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2559.91 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min -6.11092 1.1869 1.1869 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -6.11092 1.1869 1.1869 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -3.53687 1.1869 1.1869 0.14575\r\n350,355c350,355\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -4.5859\r\n< protocols.relax.FastRelax: CMD: repack -4.5859 0.848662 0.848662 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -4.28098 0.848662 0.848662 0.154\r\n< protocols.relax.FastRelax: CMD: min -13.8222 1.40313 1.40313 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -13.8222 1.40313 1.40313 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -11.0509 1.40313 1.40313 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -3.53687\r\n> protocols.relax.FastRelax: CMD: repack -3.53687 1.1869 1.1869 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -3.35644 1.1869 1.1869 0.154\r\n> protocols.relax.FastRelax: CMD: min -4.37792 1.189 1.189 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -4.37792 1.189 1.189 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -2.12717 1.189 1.189 0.30745\r\n358c358\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\n360,365c360,365\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -11.0509\r\n< protocols.relax.FastRelax: CMD: repack -11.0509 1.40313 1.40313 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -10.8324 1.40313 1.40313 0.31955\r\n< protocols.relax.FastRelax: CMD: min -11.9262 1.35048 1.35048 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -11.9262 1.35048 1.35048 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -9.15921 1.35048 1.35048 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -2.12717\r\n> protocols.relax.FastRelax: CMD: repack -2.12717 1.189 1.189 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -1.94969 1.189 1.189 0.31955\r\n> protocols.relax.FastRelax: CMD: min -1.95672 1.18905 1.18905 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -1.95672 1.18905 1.18905 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 1.42222 1.18905 1.18905 0.55\r\n368c368\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\n370,375c370,375\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -9.15919\r\n< protocols.relax.FastRelax: CMD: repack -9.15921 1.35048 1.35048 0.55\r\n< protocols.relax.FastRelax: CMD: min -11.6247 1.32674 1.32674 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -11.6247 -11.6247 1.32674 1.32674 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -11.6247 1.32674 1.32674 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -11.6247 1.32674 1.32674 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 1.42285\r\n> protocols.relax.FastRelax: CMD: repack 1.42222 1.18905 1.18905 0.55\r\n> protocols.relax.FastRelax: CMD: min -11.1125 1.28829 1.28829 0.55\r\n> protocols.relax.FastRelax: MRP: 0 -11.1125 -11.1125 1.28829 1.28829 \r\n> protocols.relax.FastRelax: CMD: accept_to_best -11.1125 1.28829 1.28829 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat -11.1125 1.28829 1.28829 0.55\r\n389,391c389,391\r\n< protocols.relax.FastRelax: CMD: repeat 26.1888 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 26.1888 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.6489 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 33.1661 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 33.1661 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.437 0 0 0.022\r\n396,401c396,401\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 21.6489\r\n< protocols.relax.FastRelax: CMD: repack 21.6489 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 21.701 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 21.7007 2.38299e-05 2.38299e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 21.7007 2.38299e-05 2.38299e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.7128 2.38299e-05 2.38299e-05 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 30.0625\r\n> protocols.relax.FastRelax: CMD: repack 29.437 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 29.4797 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 29.4795 4.71545e-05 4.71545e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 29.4795 4.71545e-05 4.71545e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30.311 4.71545e-05 4.71545e-05 0.14575\r\n406,411c406,411\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 22.7128\r\n< protocols.relax.FastRelax: CMD: repack 22.7128 2.38299e-05 2.38299e-05 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 22.7837 2.38299e-05 2.38299e-05 0.154\r\n< protocols.relax.FastRelax: CMD: min 22.7836 3.58855e-05 3.58855e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 22.7836 3.58855e-05 3.58855e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.1032 3.58855e-05 3.58855e-05 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 30.9379\r\n> protocols.relax.FastRelax: CMD: repack 30.311 4.71545e-05 4.71545e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30.3693 4.71545e-05 4.71545e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 30.3691 3.30326e-05 3.30326e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 30.3691 3.30326e-05 3.30326e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 31.4531 3.30326e-05 3.30326e-05 0.30745\r\n416,421c416,421\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 24.1035\r\n< protocols.relax.FastRelax: CMD: repack 24.1032 3.58855e-05 3.58855e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 24.2073 3.58855e-05 3.58855e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 24.2072 2.51677e-05 2.51677e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 24.2072 2.51677e-05 2.51677e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 26.1888 2.51677e-05 2.51677e-05 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 32.0793\r\n> protocols.relax.FastRelax: CMD: repack 31.4531 3.30326e-05 3.30326e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 31.5385 3.30326e-05 3.30326e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 31.5385 1.98442e-05 1.98442e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 31.5385 1.98442e-05 1.98442e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.1661 1.98442e-05 1.98442e-05 0.55\r\n426,431c426,431\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 26.1888\r\n< protocols.relax.FastRelax: CMD: repack 26.1888 2.51677e-05 2.51677e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 26.1886 1.72489e-05 1.72489e-05 0.55\r\n< protocols.relax.FastRelax: MRP: 0 26.1886 26.1886 1.72489e-05 1.72489e-05 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 26.1886 1.72489e-05 1.72489e-05 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 26.1886 1.72489e-05 1.72489e-05 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 33.793\r\n> protocols.relax.FastRelax: CMD: repack 33.1661 1.98442e-05 1.98442e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 33.166 1.06723e-05 1.06723e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 33.166 33.166 1.06723e-05 1.06723e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 33.166 1.06723e-05 1.06723e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 33.166 1.06723e-05 1.06723e-05 0.55\r\n435c435\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2\t--\t30.4885\t3\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2\t--\t28.9934\t3\t1\r\n465,469c465,588\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: Closure unsuccessful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n---\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 15.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\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> 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:1\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\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: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n> protocols.relax.FastRelax: CMD: repeat 2528.41 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2528.41 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2524.42 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \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 12 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2524.44\r\n> protocols.relax.FastRelax: CMD: repack 2524.42 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2524.47 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 15.2759 1.58776 1.58776 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 15.2759 1.58776 1.58776 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 16.9483 1.58776 1.58776 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \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 12 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 16.9553\r\n> protocols.relax.FastRelax: CMD: repack 16.9483 1.58776 1.58776 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 17.0655 1.58776 1.58776 0.154\r\n> protocols.relax.FastRelax: CMD: min 12.2616 1.70003 1.70003 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 12.2616 1.70003 1.70003 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 13.4597 1.70003 1.70003 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \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 12 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 13.4512\r\n> protocols.relax.FastRelax: CMD: repack 13.4597 1.70003 1.70003 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 13.5542 1.70003 1.70003 0.31955\r\n> protocols.relax.FastRelax: CMD: min 13.5502 1.70008 1.70008 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 13.5502 1.70008 1.70008 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 15.3505 1.70008 1.70008 0.55\r\n> core.pack.task: Packer task: initialize from command line() \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 12 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 15.3377\r\n> protocols.relax.FastRelax: CMD: repack 15.3505 1.70008 1.70008 0.55\r\n> protocols.relax.FastRelax: CMD: min -28.7466 2.39492 2.39492 0.55\r\n> protocols.relax.FastRelax: MRP: 0 -28.7466 -28.7466 2.39492 2.39492 \r\n> protocols.relax.FastRelax: CMD: accept_to_best -28.7466 2.39492 2.39492 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat -28.7466 2.39492 2.39492 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\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: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 15.\r\n> protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n> protocols.cyclic_peptide.crosslinker.util: Setting up lanthionine linker covalent bond from DALA2, atom CB to residue CYS9, atom SG .\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n> protocols.relax.FastRelax: CMD: repeat 22.9387 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 22.9387 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 17.1852 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \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 13 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 17.1943\r\n> protocols.relax.FastRelax: CMD: repack 17.1852 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 17.2511 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 12.4242 0.318693 0.318693 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 12.4242 0.318693 0.318693 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 15.6495 0.318693 0.318693 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \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 12 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 15.6552\r\n> protocols.relax.FastRelax: CMD: repack 15.6495 0.318693 0.318693 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 15.8755 0.318693 0.318693 0.154\r\n> protocols.relax.FastRelax: CMD: min 15.8749 0.318686 0.318686 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 15.8749 0.318686 0.318686 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 20.0797 0.318686 0.318686 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \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 12 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 20.0596\r\n> protocols.relax.FastRelax: CMD: repack 20.0797 0.318686 0.318686 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 20.4113 0.318686 0.318686 0.31955\r\n> protocols.relax.FastRelax: CMD: min 16.9434 0.223373 0.223373 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 16.9434 0.223373 0.223373 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 19.9539 0.223373 0.223373 0.55\r\n> core.pack.task: Packer task: initialize from command line() \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 12 rotamers at 10 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 19.9766\r\n> protocols.relax.FastRelax: CMD: repack 19.9539 0.223373 0.223373 0.55\r\n> protocols.relax.FastRelax: CMD: min 18.9976 0.307178 0.307178 0.55\r\n> protocols.relax.FastRelax: MRP: 0 18.9976 18.9976 0.307178 0.307178 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 18.9976 0.307178 0.307178 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 18.9976 0.307178 0.307178 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 3 hbonds in pose.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3\t--\t12.405\t3\t1\r\n502c621\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 1.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 7.\r\n504,507c623,626\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\n511c630,644\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 51.\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\n520,522c653,655\r\n< protocols.relax.FastRelax: CMD: repeat 4250.11 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 4250.11 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2585.17 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 2603.2 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2603.2 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2525.08 0 0 0.022\r\n525c658\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n527,532c660,665\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2585.16\r\n< protocols.relax.FastRelax: CMD: repack 2585.17 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2604.25 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min -41.4335 0.760994 0.760994 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -41.4335 0.760994 0.760994 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -38.322 0.760994 0.760994 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2525.07\r\n> protocols.relax.FastRelax: CMD: repack 2525.08 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2525.97 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min -22.509 1.1287 1.1287 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -22.509 1.1287 1.1287 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -17.7685 1.1287 1.1287 0.14575\r\n535c668\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\n537,542c670,675\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -38.3274\r\n< protocols.relax.FastRelax: CMD: repack -38.322 0.760994 0.760994 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -38.1039 0.760994 0.760994 0.154\r\n< protocols.relax.FastRelax: CMD: min -41.6694 0.806849 0.806849 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -41.6694 0.806849 0.806849 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -39.7247 0.806849 0.806849 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -14.168\r\n> protocols.relax.FastRelax: CMD: repack -17.7685 1.1287 1.1287 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -17.4362 1.1287 1.1287 0.154\r\n> protocols.relax.FastRelax: CMD: min -17.6273 1.12941 1.12941 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -17.6273 1.12941 1.12941 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -11.7005 1.12941 1.12941 0.30745\r\n545c678\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\n547,552c680,685\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -39.7247\r\n< protocols.relax.FastRelax: CMD: repack -39.7247 0.806849 0.806849 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -39.5714 0.806849 0.806849 0.31955\r\n< protocols.relax.FastRelax: CMD: min -39.7281 0.818191 0.818191 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -39.7281 0.818191 0.818191 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -37.0581 0.818191 0.818191 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -8.12648\r\n> protocols.relax.FastRelax: CMD: repack -11.7005 1.12941 1.12941 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -11.2332 1.12941 1.12941 0.31955\r\n> protocols.relax.FastRelax: CMD: min -20.9152 1.25704 1.25704 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -20.9152 1.25704 1.25704 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -18.4735 1.25704 1.25704 0.55\r\n555c688\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n557,562c690,695\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -37.0534\r\n< protocols.relax.FastRelax: CMD: repack -37.0581 0.818191 0.818191 0.55\r\n< protocols.relax.FastRelax: CMD: min -38.5426 0.902088 0.902088 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -38.5426 -38.5426 0.902088 0.902088 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -38.5426 0.902088 0.902088 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -38.5426 0.902088 0.902088 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -14.5097\r\n> protocols.relax.FastRelax: CMD: repack -18.4735 1.25704 1.25704 0.55\r\n> protocols.relax.FastRelax: CMD: min -21.2236 1.48317 1.48317 0.55\r\n> protocols.relax.FastRelax: MRP: 0 -21.2236 -21.2236 1.48317 1.48317 \r\n> protocols.relax.FastRelax: CMD: accept_to_best -21.2236 1.48317 1.48317 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat -21.2236 1.48317 1.48317 0.55\r\n570c703\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 1.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 51.\r\n576,578c709,711\r\n< protocols.relax.FastRelax: CMD: repeat 16.5882 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 16.5882 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 12.2834 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 27.8811 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 27.8811 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.0121 0 0 0.022\r\n581c714\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n583,588c716,721\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 12.2793\r\n< protocols.relax.FastRelax: CMD: repack 12.2834 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 12.3327 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 12.3324 0.000103053 0.000103053 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 12.3324 0.000103053 0.000103053 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 13.2923 0.000103053 0.000103053 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 24.457\r\n> protocols.relax.FastRelax: CMD: repack 24.0121 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.0564 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 24.0562 7.96276e-05 7.96276e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 24.0562 7.96276e-05 7.96276e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.919 7.96276e-05 7.96276e-05 0.14575\r\n591c724\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n593,598c726,731\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 13.2942\r\n< protocols.relax.FastRelax: CMD: repack 13.2923 0.000103053 0.000103053 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 13.3596 0.000103053 0.000103053 0.154\r\n< protocols.relax.FastRelax: CMD: min 13.3586 8.1664e-05 8.1664e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 13.3586 8.1664e-05 8.1664e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 14.61 8.1664e-05 8.1664e-05 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 25.36\r\n> protocols.relax.FastRelax: CMD: repack 24.919 7.96276e-05 7.96276e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.9795 7.96276e-05 7.96276e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 24.9789 5.69392e-05 5.69392e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 24.9789 5.69392e-05 5.69392e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.1037 5.69392e-05 5.69392e-05 0.30745\r\n601c734\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n603,608c736,741\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 14.61\r\n< protocols.relax.FastRelax: CMD: repack 14.61 8.1664e-05 8.1664e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 14.7087 8.1664e-05 8.1664e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 14.7084 9.78459e-05 9.78459e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 14.7084 9.78459e-05 9.78459e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 16.5877 9.78459e-05 9.78459e-05 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 26.5507\r\n> protocols.relax.FastRelax: CMD: repack 26.1037 5.69392e-05 5.69392e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.1924 5.69392e-05 5.69392e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 26.1921 2.74582e-05 2.74582e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 26.1921 2.74582e-05 2.74582e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 27.8806 2.74582e-05 2.74582e-05 0.55\r\n611c744\r\n< core.pack.pack_rotamers: built 13 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 11 rotamers at 10 positions.\r\n613,618c746,751\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 16.5781\r\n< protocols.relax.FastRelax: CMD: repack 16.5877 9.78459e-05 9.78459e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 16.5876 9.45507e-05 9.45507e-05 0.55\r\n< protocols.relax.FastRelax: MRP: 0 16.5876 16.5876 9.45507e-05 9.45507e-05 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 16.5876 9.45507e-05 9.45507e-05 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 16.5876 9.45507e-05 9.45507e-05 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 28.3242\r\n> protocols.relax.FastRelax: CMD: repack 27.8806 2.74582e-05 2.74582e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 27.8804 3.06448e-05 3.06448e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 27.8804 27.8804 3.06448e-05 3.06448e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 27.8804 3.06448e-05 3.06448e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 27.8804 3.06448e-05 3.06448e-05 0.55\r\n620c753\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 5 hbonds in pose.\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 4 hbonds in pose.\r\n622c755\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4\t--\t21.967\t5\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4\t--\t22.3277\t4\t1\r\n655,669c788\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 8.\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 34.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 61.\r\n687,689c806,808\r\n< protocols.relax.FastRelax: CMD: repeat 2532.59 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 2532.59 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2529.62 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 2556.05 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2556.05 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2512.6 0 0 0.022\r\n694,699c813,818\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2529.62\r\n< protocols.relax.FastRelax: CMD: repack 2529.62 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2529.66 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 13.4229 1.19395 1.19395 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 13.4229 1.19395 1.19395 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 13.9046 1.19395 1.19395 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2512.59\r\n> protocols.relax.FastRelax: CMD: repack 2512.6 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2513.1 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 1.41628 0.904494 0.904494 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 1.41628 0.904494 0.904494 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2.09962 0.904494 0.904494 0.14575\r\n704,709c823,828\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 15.1108\r\n< protocols.relax.FastRelax: CMD: repack 13.9046 1.19395 1.19395 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 13.9383 1.19395 1.19395 0.154\r\n< protocols.relax.FastRelax: CMD: min -4.84424 1.29576 1.29576 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -4.84424 1.29576 1.29576 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -4.42052 1.29576 1.29576 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 2.09937\r\n> protocols.relax.FastRelax: CMD: repack 2.09962 0.904494 0.904494 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2.14752 0.904494 0.904494 0.154\r\n> protocols.relax.FastRelax: CMD: min -18.8236 0.9795 0.9795 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -18.8236 0.9795 0.9795 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -17.6138 0.9795 0.9795 0.30745\r\n714,719c833,838\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 6.58081\r\n< protocols.relax.FastRelax: CMD: repack -4.42052 1.29576 1.29576 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -4.3871 1.29576 1.29576 0.31955\r\n< protocols.relax.FastRelax: CMD: min -4.38756 1.29577 1.29577 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -4.38756 1.29577 1.29577 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -3.75157 1.29577 1.29577 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -17.6135\r\n> protocols.relax.FastRelax: CMD: repack -17.6138 0.9795 0.9795 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -17.5184 0.9795 0.9795 0.31955\r\n> protocols.relax.FastRelax: CMD: min -17.5215 0.979376 0.979376 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -17.5215 0.979376 0.979376 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -15.7061 0.979376 0.979376 0.55\r\n724,729c843,848\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 7.25781\r\n< protocols.relax.FastRelax: CMD: repack -3.75157 1.29577 1.29577 0.55\r\n< protocols.relax.FastRelax: CMD: min -3.75196 1.29576 1.29576 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -3.75196 -3.75196 1.29576 1.29576 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -3.75196 1.29576 1.29576 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -3.75196 1.29576 1.29576 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: -15.7061\r\n> protocols.relax.FastRelax: CMD: repack -15.7061 0.979376 0.979376 0.55\r\n> protocols.relax.FastRelax: CMD: min -18.2632 1.0247 1.0247 0.55\r\n> protocols.relax.FastRelax: MRP: 0 -18.2632 -18.2632 1.0247 1.0247 \r\n> protocols.relax.FastRelax: CMD: accept_to_best -18.2632 1.0247 1.0247 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat -18.2632 1.0247 1.0247 0.55\r\n737c856\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 34.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 61.\r\n743,745c862,864\r\n< protocols.relax.FastRelax: CMD: repeat 18.3812 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 18.3812 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 16.9237 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 25.7468 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 25.7468 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 22.9019 0 0 0.022\r\n750,755c869,874\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 18.0312\r\n< protocols.relax.FastRelax: CMD: repack 16.9237 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 16.9404 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 16.9402 6.41327e-05 6.41327e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 16.9402 6.41327e-05 6.41327e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.265 6.41327e-05 6.41327e-05 0.14575\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 22.9019\r\n> protocols.relax.FastRelax: CMD: repack 22.9019 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 22.9345 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 22.9341 2.71471e-05 2.71471e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 22.9341 2.71471e-05 2.71471e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 23.5684 2.71471e-05 2.71471e-05 0.14575\r\n760,765c879,884\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 18.3661\r\n< protocols.relax.FastRelax: CMD: repack 17.265 6.41327e-05 6.41327e-05 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.2878 6.41327e-05 6.41327e-05 0.154\r\n< protocols.relax.FastRelax: CMD: min 17.2877 2.12126e-05 2.12126e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 17.2877 2.12126e-05 2.12126e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.7113 2.12126e-05 2.12126e-05 0.30745\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 23.5695\r\n> protocols.relax.FastRelax: CMD: repack 23.5684 2.71471e-05 2.71471e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 23.6128 2.71471e-05 2.71471e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 23.6127 6.23486e-05 6.23486e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 23.6127 6.23486e-05 6.23486e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.4397 6.23486e-05 6.23486e-05 0.30745\r\n770,775c889,894\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 18.8114\r\n< protocols.relax.FastRelax: CMD: repack 17.7113 2.12126e-05 2.12126e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 17.7447 2.12126e-05 2.12126e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 17.7445 3.31071e-05 3.31071e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 17.7445 3.31071e-05 3.31071e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 18.3806 3.31071e-05 3.31071e-05 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 24.4397\r\n> protocols.relax.FastRelax: CMD: repack 24.4397 6.23486e-05 6.23486e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 24.5049 6.23486e-05 6.23486e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 24.5048 4.98482e-05 4.98482e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 24.5048 4.98482e-05 4.98482e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 25.7468 4.98482e-05 4.98482e-05 0.55\r\n780,785c899,904\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 19.4813\r\n< protocols.relax.FastRelax: CMD: repack 18.3806 3.31071e-05 3.31071e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 18.3805 7.36116e-05 7.36116e-05 0.55\r\n< protocols.relax.FastRelax: MRP: 0 18.3805 18.3805 7.36116e-05 7.36116e-05 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 18.3805 7.36116e-05 7.36116e-05 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 18.3805 7.36116e-05 7.36116e-05 0.55\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GAGGGGGGCG, best_energy: 25.7468\r\n> protocols.relax.FastRelax: CMD: repack 25.7468 4.98482e-05 4.98482e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 25.7467 2.96847e-05 2.96847e-05 0.55\r\n> protocols.relax.FastRelax: MRP: 0 25.7467 25.7467 2.96847e-05 2.96847e-05 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 25.7467 2.96847e-05 2.96847e-05 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 25.7467 2.96847e-05 2.96847e-05 0.55\r\n787c906\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 3 hbonds in pose.\r\n789,790c908,909\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5\t--\t23.4399\t1\t1\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5 jobs attempted. 4 jobs returned solutions.\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5\t--\t21.2847\t3\t1\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5 jobs attempted. 5 jobs returned solutions.\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 0.934 3.208 1.234 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 0.984 3.115 1.284 1.00 0.00 O \r\n20,88c20,88\r\n< HETATM 10 N DAL A 2 0.458 1.856 -0.501 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 1.690 2.158 -1.219 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 2.820 1.232 -0.788 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 3.925 1.292 -1.328 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 1.467 2.056 -2.721 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 -0.198 1.202 -0.903 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 1.984 3.179 -0.974 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 2.373 2.384 -3.250 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 0.621 2.697 -3.010 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 2.537 0.375 0.188 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 3.538 -0.546 0.713 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 3.037 -1.984 0.673 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 2.239 -2.350 -0.191 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 1.605 0.363 0.576 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 4.454 -0.460 0.128 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 3.784 -0.271 1.738 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 3.509 -2.797 1.612 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 3.116 -4.199 1.681 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 3.805 -5.018 0.598 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 3.202 -5.913 0.005 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 4.157 -2.433 2.296 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 3.369 -4.600 2.662 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 2.035 -4.279 1.571 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 5.071 -4.707 0.343 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 5.773 -5.242 -0.818 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 5.618 -4.326 -2.025 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 5.731 -4.766 -3.169 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 5.561 -4.085 0.970 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 6.830 -5.362 -0.580 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 5.383 -6.231 -1.055 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 5.360 -3.049 -1.763 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 5.082 -2.090 -2.825 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 6.282 -1.187 -3.080 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 7.296 -1.624 -3.624 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 5.356 -2.735 -0.803 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 4.824 -2.625 -3.739 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 4.218 -1.485 -2.552 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 6.160 0.076 -2.683 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 7.126 1.097 -3.072 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 6.505 2.106 -4.028 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 7.157 2.574 -4.962 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 5.379 0.334 -2.098 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 7.490 1.610 -2.182 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 7.986 0.624 -3.545 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 5.240 2.439 -3.791 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 4.481 3.274 -4.714 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 3.398 2.469 -5.421 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 2.534 3.030 -6.094 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 4.794 2.105 -2.949 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 4.027 4.100 -4.168 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 5.156 3.708 -5.451 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 3.451 1.150 -5.265 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 2.415 0.274 -5.798 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 2.275 0.439 -7.306 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 3.270 0.484 -8.030 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 1.070 0.564 -5.132 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 1.089 0.405 -3.330 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 4.229 0.745 -4.765 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 2.693 -0.759 -5.585 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 0.753 1.577 -5.378 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 0.316 -0.119 -5.523 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 1.035 0.529 -7.774 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 0.761 0.640 -9.201 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 -0.644 0.151 -9.532 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 -1.390 -0.269 -8.647 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 -1.035 0.173 -10.666 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 0.262 0.520 -7.123 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 0.871 1.678 -9.513 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 1.493 0.057 -9.759 1.00 0.00 H \r\n---\r\n> HETATM 10 N DAL A 2 0.401 1.960 -0.557 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 1.629 2.274 -1.279 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 2.696 1.214 -1.037 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 3.757 1.235 -1.660 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 1.347 2.411 -2.768 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 -0.296 1.380 -1.001 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 2.009 3.223 -0.903 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 2.257 2.753 -3.284 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 0.541 3.142 -2.924 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 2.408 0.288 -0.128 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 3.339 -0.788 0.190 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 2.687 -2.152 0.006 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 1.845 -2.335 -0.873 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 1.522 0.331 0.354 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 4.217 -0.711 -0.451 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 3.681 -0.680 1.219 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 3.081 -3.108 0.841 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 2.527 -4.455 0.780 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 3.089 -5.229 -0.406 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 2.370 -5.976 -1.069 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 3.782 -2.896 1.536 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 2.754 -4.984 1.705 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 1.441 -4.399 0.700 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 4.379 -5.044 -0.668 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 4.980 -5.502 -1.915 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 4.882 -4.435 -2.998 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 4.918 -4.741 -4.189 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 4.957 -4.575 0.014 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 6.026 -5.755 -1.743 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 4.480 -6.411 -2.248 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 4.757 -3.181 -2.576 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 4.545 -2.078 -3.506 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 5.824 -1.276 -3.709 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 6.773 -1.750 -4.334 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 4.810 -2.987 -1.586 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 4.201 -2.469 -4.463 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 3.760 -1.426 -3.124 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 5.844 -0.058 -3.178 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 6.904 0.895 -3.484 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 6.381 2.049 -4.328 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 7.061 2.525 -5.237 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 5.105 0.215 -2.545 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 7.326 1.280 -2.556 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 7.708 0.386 -4.015 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 5.167 2.496 -4.023 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 4.503 3.518 -4.824 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 3.300 2.944 -5.560 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 2.485 3.686 -6.109 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 4.693 2.119 -3.215 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 4.183 4.335 -4.178 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 5.210 3.934 -5.542 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 3.194 1.620 -5.569 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 2.028 0.948 -6.130 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 1.837 1.309 -7.598 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 2.787 1.287 -8.380 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 0.766 1.320 -5.351 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 0.831 0.897 -3.594 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 3.940 1.064 -5.176 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 2.178 -0.129 -6.053 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 0.591 2.393 -5.433 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 -0.094 0.814 -5.788 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 0.604 1.640 -7.965 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 0.275 1.950 -9.351 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 -1.135 1.490 -9.699 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 -1.842 0.935 -8.858 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 -1.569 1.667 -10.803 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 -0.124 1.679 -7.266 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 0.362 3.024 -9.514 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 0.993 1.466 -10.012 1.00 0.00 H \r\n183,193c183,193\r\n< pose -14.3415 1.87791 11.3297 0.00331 0.00637 -0.75908 1.21547 0 0 -3.23403 0 0 0 1.78999 0.57931 -5.83519 0 10.9648 26.8391 30.4362\r\n< GLY:NtermProteinFull_1 -0.54124 0.13763 0.40332 3e-05 0 -0.09852 0.49367 0 0 0 0 0 0 0.00674 0 0 0 0.79816 0 1.19979\r\n< DALA:C-conjugated_2 -2.28699 0.31286 1.65831 0.00049 0 -0.00942 -1.96888 0 0 0 0 0 0 -0.03453 0 0.17165 0 1.32468 -0.18731 -1.01914\r\n< GLY_3 -2.08274 0.19568 1.63993 6e-05 0 -0.16145 1.00194 0 0 0 0 0 0 0.00077 0 -1.28253 0 0.79816 1.35409 1.46392\r\n< GLY_4 -0.64113 0.03548 0.77596 0.00012 0 -0.06411 0.69477 0 0 0 0 0 0 0.67522 0 -0.69218 0 0.79816 2.62123 4.20353\r\n< GLY_5 -0.72307 0.05799 0.68368 8e-05 0 -0.10604 0.81295 0 0 0 0 0 0 0.14242 0 -1.06477 0 0.79816 2.11627 2.71767\r\n< GLY_6 -2.05662 0.07179 1.3416 4e-05 0 -0.11569 0.93037 0 0 0 0 0 0 0.67073 0 -1.21942 0 0.79816 3.06884 3.4898\r\n< GLY_7 -1.19323 0.07527 1.35073 0.00012 0 -0.02385 -0.08555 0 0 0 0 0 0 0.28037 0 -1.10358 0 0.79816 3.78985 3.88828\r\n< GLY_8 -1.77668 0.28186 1.24829 6e-05 0 -0.05126 -0.19325 0 0 0 0 0 0 0.14058 0 -1.11432 0 0.79816 2.92155 2.25498\r\n< CYS:SidechainConjugation_9 -2.56325 0.52557 1.69555 0.00216 0.00637 -0.17549 -0.48631 0 0 0 0 0 0 -0.0923 0.57931 0.46997 0 3.25479 6.15932 9.3757\r\n< GLY:CtermProteinFull_10 -0.4765 0.18378 0.53236 0.00015 0 0.04674 0.01577 0 0 0 0 0 0 0 0 0 0 0.79816 4.99522 6.09568\r\n---\r\n> pose -14.235 1.80073 11.3907 0.00328 0.00632 -0.72177 0.99721 0 0 -3.23773 0 0 0 1.80542 0.46419 -5.73608 0 10.9648 27.0355 30.5375\r\n> GLY:NtermProteinFull_1 -0.5283 0.12284 0.39094 3e-05 0 -0.09801 0.48195 0 0 0 0 0 0 0.00527 0 0 0 0.79816 0 1.17288\r\n> DALA:C-conjugated_2 -2.23284 0.25174 1.67314 0.00056 0 0.00779 -2.01193 0 0 0 0 0 0 -0.06515 0 0.27598 0 1.32468 -0.09968 -0.87571\r\n> GLY_3 -2.11939 0.18341 1.65528 5e-05 0 -0.17011 0.99345 0 0 0 0 0 0 0.00163 0 -1.30214 0 0.79816 1.44664 1.48696\r\n> GLY_4 -0.65988 0.03843 0.79717 0.00012 0 -0.06542 0.6914 0 0 0 0 0 0 0.86898 0 -0.68523 0 0.79816 2.63226 4.41599\r\n> GLY_5 -0.73373 0.05626 0.69237 8e-05 0 -0.1083 0.80133 0 0 0 0 0 0 0.13976 0 -1.05442 0 0.79816 2.07606 2.66758\r\n> GLY_6 -2.06592 0.08157 1.37707 4e-05 0 -0.11687 0.89202 0 0 0 0 0 0 0.6062 0 -1.22574 0 0.79816 3.00485 3.3514\r\n> GLY_7 -1.18415 0.07351 1.35184 0.00012 0 -0.01341 -0.10012 0 0 0 0 0 0 0.15771 0 -1.10241 0 0.79816 3.78302 3.76428\r\n> GLY_8 -1.72791 0.24739 1.23965 6e-05 0 -0.04298 -0.30467 0 0 0 0 0 0 0.1848 0 -1.11441 0 0.79816 2.98509 2.26517\r\n> CYS:SidechainConjugation_9 -2.50027 0.53946 1.66883 0.00207 0.00632 -0.1627 -0.46016 0 0 0 0 0 0 -0.09378 0.46419 0.47229 0 3.25479 6.21203 9.40307\r\n> GLY:CtermProteinFull_10 -0.4826 0.20612 0.54437 0.00014 0 0.04825 0.01395 0 0 0 0 0 0 0 0 0 0 0.79816 4.99522 6.1236\r\n201c201\r\n< TOTAL_SCORE: 30.4362\r\n---\r\n> TOTAL_SCORE: 30.5375\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -14.341 fa_rep: 1.878 fa_sol: 11.330 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.759 fa_elec: 1.215 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -3.234 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.790 fa_dun: 0.579 p_aa_pp: -5.835 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 26.839\r\n< RSD_WTD: 1 fa_atr: -0.541 fa_rep: 0.138 fa_sol: 0.403 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.099 fa_elec: 0.494 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: 0.007 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: -2.287 fa_rep: 0.313 fa_sol: 1.658 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.009 fa_elec: -1.969 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: -0.035 fa_dun: 0.000 p_aa_pp: 0.172 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.187\r\n< RSD_WTD: 3 fa_atr: -2.083 fa_rep: 0.196 fa_sol: 1.640 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.161 fa_elec: 1.002 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: -1.283 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.354\r\n< RSD_WTD: 4 fa_atr: -0.641 fa_rep: 0.035 fa_sol: 0.776 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.064 fa_elec: 0.695 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: 0.675 fa_dun: 0.000 p_aa_pp: -0.692 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.621\r\n< RSD_WTD: 5 fa_atr: -0.723 fa_rep: 0.058 fa_sol: 0.684 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.106 fa_elec: 0.813 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: -1.065 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.116\r\n< RSD_WTD: 6 fa_atr: -2.057 fa_rep: 0.072 fa_sol: 1.342 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.116 fa_elec: 0.930 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: 0.671 fa_dun: 0.000 p_aa_pp: -1.219 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.069\r\n< RSD_WTD: 7 fa_atr: -1.193 fa_rep: 0.075 fa_sol: 1.351 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.024 fa_elec: -0.086 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: 0.280 fa_dun: 0.000 p_aa_pp: -1.104 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.790\r\n< RSD_WTD: 8 fa_atr: -1.777 fa_rep: 0.282 fa_sol: 1.248 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.051 fa_elec: -0.193 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: 0.141 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.922\r\n< RSD_WTD: 9 fa_atr: -2.563 fa_rep: 0.526 fa_sol: 1.696 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.175 fa_elec: -0.486 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: 0.579 p_aa_pp: 0.470 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 6.159\r\n< RSD_WTD: 10 fa_atr: -0.476 fa_rep: 0.184 fa_sol: 0.532 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.047 fa_elec: 0.016 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: 0.000 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: -14.235 fa_rep: 1.801 fa_sol: 11.391 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.722 fa_elec: 0.997 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -3.238 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.805 fa_dun: 0.464 p_aa_pp: -5.736 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 27.035\r\n> RSD_WTD: 1 fa_atr: -0.528 fa_rep: 0.123 fa_sol: 0.391 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.098 fa_elec: 0.482 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: -2.233 fa_rep: 0.252 fa_sol: 1.673 fa_intra_rep: 0.001 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.008 fa_elec: -2.012 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: -0.065 fa_dun: 0.000 p_aa_pp: 0.276 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.100\r\n> RSD_WTD: 3 fa_atr: -2.119 fa_rep: 0.183 fa_sol: 1.655 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.170 fa_elec: 0.993 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: -1.302 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.447\r\n> RSD_WTD: 4 fa_atr: -0.660 fa_rep: 0.038 fa_sol: 0.797 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.065 fa_elec: 0.691 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: 0.869 fa_dun: 0.000 p_aa_pp: -0.685 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.632\r\n> RSD_WTD: 5 fa_atr: -0.734 fa_rep: 0.056 fa_sol: 0.692 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.108 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: 0.140 fa_dun: 0.000 p_aa_pp: -1.054 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.076\r\n> RSD_WTD: 6 fa_atr: -2.066 fa_rep: 0.082 fa_sol: 1.377 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.117 fa_elec: 0.892 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: 0.606 fa_dun: 0.000 p_aa_pp: -1.226 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.005\r\n> RSD_WTD: 7 fa_atr: -1.184 fa_rep: 0.074 fa_sol: 1.352 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.013 fa_elec: -0.100 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: -1.102 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.783\r\n> RSD_WTD: 8 fa_atr: -1.728 fa_rep: 0.247 fa_sol: 1.240 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.043 fa_elec: -0.305 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: 0.185 fa_dun: 0.000 p_aa_pp: -1.114 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.985\r\n> RSD_WTD: 9 fa_atr: -2.500 fa_rep: 0.539 fa_sol: 1.669 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.006 lk_ball_wtd: -0.163 fa_elec: -0.460 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: -0.094 fa_dun: 0.464 p_aa_pp: 0.472 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 6.212\r\n> RSD_WTD: 10 fa_atr: -0.483 fa_rep: 0.206 fa_sol: 0.544 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.048 fa_elec: 0.014 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\n14c14\r\n< ATOM 4 O GLY A 1 13.353 -4.182 4.734 1.00 0.00 O \r\n---\r\n> ATOM 4 O GLY A 1 12.907 -4.335 4.894 1.00 0.00 O \r\n20,88c20,88\r\n< HETATM 10 N DAL A 2 11.917 -2.759 3.746 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 11.877 -1.837 4.875 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 10.720 -2.161 5.810 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 10.369 -1.363 6.680 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 13.196 -1.872 5.634 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 11.390 -2.540 2.913 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 11.720 -0.831 4.486 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 13.537 -0.843 5.824 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 13.950 -2.403 5.035 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 10.129 -3.337 5.627 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 8.975 -3.747 6.419 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 9.336 -3.874 7.893 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 10.089 -4.767 8.283 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 10.489 -3.964 4.921 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 8.174 -3.018 6.298 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 8.600 -4.701 6.048 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 8.794 -2.977 8.709 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 9.297 -2.769 10.062 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 8.790 -3.849 11.010 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 8.782 -3.665 12.227 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 8.013 -2.425 8.385 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 10.386 -2.773 10.049 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 8.983 -1.789 10.420 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 8.369 -4.975 10.445 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 8.127 -6.181 11.228 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 9.435 -6.869 11.598 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 9.467 -7.730 12.477 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 8.212 -4.996 9.448 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 7.579 -5.923 12.134 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 7.500 -6.865 10.658 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 10.512 -6.485 10.921 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 11.848 -6.942 11.283 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 12.620 -7.414 10.058 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 12.576 -6.781 9.003 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 10.402 -5.860 10.135 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 12.390 -6.131 11.769 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 11.771 -7.755 12.005 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 13.326 -8.530 10.204 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 13.781 -9.305 9.055 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 14.994 -8.658 8.400 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 16.119 -9.136 8.548 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 13.553 -8.850 11.134 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 14.030 -10.316 9.374 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 12.972 -9.387 8.329 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 14.760 -7.568 7.677 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 15.828 -6.876 6.966 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 16.046 -5.476 7.527 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 17.059 -4.836 7.246 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 13.817 -7.210 7.618 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 16.750 -7.451 7.046 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 15.579 -6.813 5.907 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 15.089 -5.007 8.320 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 15.166 -3.675 8.907 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 14.215 -3.538 10.089 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 13.427 -4.441 10.372 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 14.832 -2.607 7.865 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 13.140 -2.696 7.233 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 14.288 -5.588 8.522 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 16.185 -3.510 9.260 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 14.980 -1.617 8.298 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 15.513 -2.700 7.019 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 14.293 -2.404 10.777 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 13.381 -2.110 11.876 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 13.358 -0.619 12.189 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 14.052 0.170 11.548 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 12.658 -0.202 13.070 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 15.002 -1.728 10.532 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 12.378 -2.446 11.617 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 13.688 -2.667 12.762 1.00 0.00 H \r\n---\r\n> HETATM 10 N DAL A 2 12.420 -2.587 3.565 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 12.353 -1.625 4.659 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 10.981 -1.637 5.320 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 10.624 -0.712 6.049 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 13.438 -1.914 5.686 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 12.304 -2.261 2.616 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 12.515 -0.629 4.245 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 14.426 -1.749 5.232 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 13.358 -2.959 6.019 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 10.214 -2.691 5.061 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 8.951 -2.909 5.756 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 9.161 -3.019 7.261 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 9.938 -3.851 7.729 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 10.515 -3.359 4.366 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 8.270 -2.086 5.539 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 8.483 -3.819 5.383 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 8.466 -2.174 8.014 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 8.883 -1.832 9.368 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 8.488 -2.920 10.358 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 8.430 -2.684 11.564 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 7.626 -1.757 7.638 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 9.963 -1.690 9.391 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 8.429 -0.886 9.661 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 8.215 -4.113 9.840 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 8.094 -5.302 10.676 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 9.463 -5.845 11.063 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 9.584 -6.642 11.994 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 8.090 -4.199 8.841 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 7.527 -5.058 11.574 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 7.533 -6.067 10.140 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 10.492 -5.410 10.345 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 11.865 -5.774 10.674 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 12.673 -6.070 9.417 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 12.636 -5.310 8.450 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 10.318 -4.812 9.549 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 12.333 -4.961 11.228 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 11.863 -6.648 11.325 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 13.402 -7.181 9.437 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 13.874 -7.809 8.209 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 15.075 -7.067 7.638 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 16.211 -7.530 7.744 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 13.634 -7.601 10.325 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 14.144 -8.846 8.411 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 13.069 -7.825 7.475 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 14.818 -5.913 7.031 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 15.871 -5.130 6.397 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 16.101 -3.817 7.135 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 17.110 -3.144 6.925 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 13.868 -5.570 7.009 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 16.795 -5.708 6.380 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 15.600 -4.927 5.361 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 15.158 -3.457 7.999 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 15.259 -2.226 8.774 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 14.242 -2.204 9.908 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 13.382 -3.080 10.000 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 15.041 -1.007 7.877 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 13.380 -0.897 7.170 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 14.352 -4.052 8.123 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 16.260 -2.168 9.202 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 15.225 -0.097 8.449 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 15.757 -1.027 7.056 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 14.346 -1.198 10.770 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 13.383 -1.011 11.849 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 13.917 -0.049 12.902 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 15.030 0.463 12.783 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 13.250 0.219 13.863 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 15.112 -0.547 10.675 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 12.449 -0.627 11.440 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 13.161 -1.973 12.309 1.00 0.00 H \r\n183,193c183,193\r\n< pose -14.6322 4.72904 14.4126 0.00389 0.0392 -0.71181 -2.54684 0 -4.20148 0 0 0 0 4.64049 0.03868 -4.07196 0 10.9648 21.8241 30.4885\r\n< GLY:NtermProteinFull_1 -1.07075 0.74939 1.05878 4e-05 0 -0.09236 0.19082 0 0 0 0 0 0 0.08705 0 0 0 0.79816 0 1.72113\r\n< DALA:C-conjugated_2 -1.07551 0.82295 0.94563 0.00028 0 -0.14302 -0.78904 0 0 0 0 0 0 0.02784 0 1.90167 0 1.32468 1.37006 4.38553\r\n< GLY_3 -1.99876 0.68344 2.12985 4e-05 0 -0.09445 0.16673 0 0 0 0 0 0 1.33274 0 -0.87088 0 0.79816 2.87689 5.02375\r\n< GLY_4 -1.44221 0.15048 1.17515 7e-05 0 -0.06903 0.33305 0 0 0 0 0 0 0.95613 0 -0.97253 0 0.79816 3.07199 4.00125\r\n< GLY_5 -0.79724 0.53136 0.98609 6e-05 0 -0.00673 -0.16549 0 0 0 0 0 0 0.31956 0 -0.91388 0 0.79816 2.53133 3.28323\r\n< GLY_6 -2.3253 0.46597 2.87495 3e-05 0 -0.00463 -1.29856 0 0 0 0 0 0 1.87803 0 -1.10897 0 0.79816 3.14041 4.4201\r\n< GLY_7 -0.55966 0.03662 0.76725 0.00013 0 -0.04937 0.39286 0 0 0 0 0 0 0.01836 0 -0.60258 0 0.79816 4.19201 4.99378\r\n< GLY_8 -1.09674 0.19671 1.14038 6e-05 0 -0.01499 -1.10087 0 0 0 0 0 0 0.0039 0 -1.11197 0 0.79816 3.37051 2.18516\r\n< CYS:SidechainConjugation_9 -3.54064 1.06912 2.94797 0.00302 0.0392 -0.18467 -0.01432 0 0 0 0 0 0 0.01689 0.03868 -0.39282 0 3.25479 1.31184 4.54906\r\n< GLY:CtermProteinFull_10 -0.72544 0.023 0.38657 0.00015 0 -0.05257 -0.26202 0 0 0 0 0 0 0 0 0 0 0.79816 -0.0409 0.12695\r\n---\r\n> pose -15.0163 3.88464 15.1686 0.00395 0.04026 -0.60599 -3.41211 0 -4.91983 0 0 0 0 6.3724 0.03609 -4.71426 0 10.9648 21.1912 28.9934\r\n> GLY:NtermProteinFull_1 -1.41941 0.5432 1.60208 0.00011 0 -0.13341 -0.3064 0 -0.31288 0 0 0 0 0.28722 0 0 0 0.79816 0 1.05867\r\n> DALA:C-conjugated_2 -1.55448 0.58701 1.03839 0.00024 0 -0.13241 -1.01025 0 -0.31288 0 0 0 0 0.20227 0 1.27989 0 1.32468 1.23615 2.65861\r\n> GLY_3 -1.93673 0.86146 2.2823 2e-05 0 -0.07278 0.16821 0 0 0 0 0 0 2.66673 0 -0.90776 0 0.79816 2.55221 6.41183\r\n> GLY_4 -1.12074 0.11304 1.02913 7e-05 0 -0.04646 0.3156 0 0 0 0 0 0 0.90577 0 -0.99301 0 0.79816 2.82653 3.8281\r\n> GLY_5 -0.78125 0.49472 0.97092 7e-05 0 0.00361 -0.19123 0 0 0 0 0 0 0.11941 0 -0.94785 0 0.79816 2.41498 2.88153\r\n> GLY_6 -2.41553 0.38236 3.08132 3e-05 0 -0.01752 -1.07953 0 0 0 0 0 0 2.15417 0 -1.10785 0 0.79816 3.19531 4.99092\r\n> GLY_7 -0.62733 0.03594 0.83743 0.00013 0 -0.06267 0.18118 0 0 0 0 0 0 0.03154 0 -0.61004 0 0.79816 4.31389 4.89823\r\n> GLY_8 -1.65069 0.24319 1.34564 6e-05 0 -0.02087 -0.95107 0 0 0 0 0 0 0.00036 0 -1.11184 0 0.79816 3.33231 1.98526\r\n> CYS:SidechainConjugation_9 -3.0135 0.60741 2.71304 0.00307 0.04026 -0.07416 -0.33896 0 0 0 0 0 0 0.00494 0.03609 -0.31581 0 3.25479 1.31452 4.23169\r\n> GLY:CtermProteinFull_10 -0.49661 0.01632 0.26833 0.00015 0 -0.04932 -0.19966 0 0 0 0 0 0 0 0 0 0 0.79816 0.00531 0.34266\r\n201c201\r\n< TOTAL_SCORE: 30.4885\r\n---\r\n> TOTAL_SCORE: 28.9934\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -14.632 fa_rep: 4.729 fa_sol: 14.413 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.039 lk_ball_wtd: -0.712 fa_elec: -2.547 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: 4.640 fa_dun: 0.039 p_aa_pp: -4.072 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 21.824\r\n< RSD_WTD: 1 fa_atr: -1.071 fa_rep: 0.749 fa_sol: 1.059 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.092 fa_elec: 0.191 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: 0.000 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 0.000\r\n< RSD_WTD: 2 fa_atr: -1.076 fa_rep: 0.823 fa_sol: 0.946 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.143 fa_elec: -0.789 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: 0.028 fa_dun: 0.000 p_aa_pp: 1.902 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 1.370\r\n< RSD_WTD: 3 fa_atr: -1.999 fa_rep: 0.683 fa_sol: 2.130 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.094 fa_elec: 0.167 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: 1.333 fa_dun: 0.000 p_aa_pp: -0.871 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.877\r\n< RSD_WTD: 4 fa_atr: -1.442 fa_rep: 0.150 fa_sol: 1.175 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.069 fa_elec: 0.333 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: 0.956 fa_dun: 0.000 p_aa_pp: -0.973 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.072\r\n< RSD_WTD: 5 fa_atr: -0.797 fa_rep: 0.531 fa_sol: 0.986 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.007 fa_elec: -0.165 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: 0.320 fa_dun: 0.000 p_aa_pp: -0.914 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.531\r\n< RSD_WTD: 6 fa_atr: -2.325 fa_rep: 0.466 fa_sol: 2.875 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.005 fa_elec: -1.299 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: 1.878 fa_dun: 0.000 p_aa_pp: -1.109 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.140\r\n< RSD_WTD: 7 fa_atr: -0.560 fa_rep: 0.037 fa_sol: 0.767 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.049 fa_elec: 0.393 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: 0.018 fa_dun: 0.000 p_aa_pp: -0.603 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.192\r\n< RSD_WTD: 8 fa_atr: -1.097 fa_rep: 0.197 fa_sol: 1.140 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.015 fa_elec: -1.101 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: 0.004 fa_dun: 0.000 p_aa_pp: -1.112 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.371\r\n< RSD_WTD: 9 fa_atr: -3.541 fa_rep: 1.069 fa_sol: 2.948 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.039 lk_ball_wtd: -0.185 fa_elec: -0.014 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: 0.039 p_aa_pp: -0.393 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.312\r\n< RSD_WTD: 10 fa_atr: -0.725 fa_rep: 0.023 fa_sol: 0.387 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.053 fa_elec: -0.262 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: -0.041\r\n---\r\n> TOTAL_WTD: fa_atr: -15.016 fa_rep: 3.885 fa_sol: 15.169 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.040 lk_ball_wtd: -0.606 fa_elec: -3.412 pro_close: 0.000 hbond_sr_bb: -4.920 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 6.372 fa_dun: 0.036 p_aa_pp: -4.714 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 21.191\r\n> RSD_WTD: 1 fa_atr: -1.419 fa_rep: 0.543 fa_sol: 1.602 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.133 fa_elec: -0.306 pro_close: 0.000 hbond_sr_bb: -0.313 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.287 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: -1.554 fa_rep: 0.587 fa_sol: 1.038 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.132 fa_elec: -1.010 pro_close: 0.000 hbond_sr_bb: -0.313 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.202 fa_dun: 0.000 p_aa_pp: 1.280 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 1.236\r\n> RSD_WTD: 3 fa_atr: -1.937 fa_rep: 0.861 fa_sol: 2.282 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.073 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: 2.667 fa_dun: 0.000 p_aa_pp: -0.908 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.552\r\n> RSD_WTD: 4 fa_atr: -1.121 fa_rep: 0.113 fa_sol: 1.029 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.046 fa_elec: 0.316 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: 0.906 fa_dun: 0.000 p_aa_pp: -0.993 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.827\r\n> RSD_WTD: 5 fa_atr: -0.781 fa_rep: 0.495 fa_sol: 0.971 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.004 fa_elec: -0.191 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: 0.119 fa_dun: 0.000 p_aa_pp: -0.948 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.415\r\n> RSD_WTD: 6 fa_atr: -2.416 fa_rep: 0.382 fa_sol: 3.081 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.018 fa_elec: -1.080 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: 2.154 fa_dun: 0.000 p_aa_pp: -1.108 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.195\r\n> RSD_WTD: 7 fa_atr: -0.627 fa_rep: 0.036 fa_sol: 0.837 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.063 fa_elec: 0.181 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: 0.032 fa_dun: 0.000 p_aa_pp: -0.610 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 4.314\r\n> RSD_WTD: 8 fa_atr: -1.651 fa_rep: 0.243 fa_sol: 1.346 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.021 fa_elec: -0.951 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: -1.112 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.332\r\n> RSD_WTD: 9 fa_atr: -3.013 fa_rep: 0.607 fa_sol: 2.713 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.040 lk_ball_wtd: -0.074 fa_elec: -0.339 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: 0.036 p_aa_pp: -0.316 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.315\r\n> RSD_WTD: 10 fa_atr: -0.497 fa_rep: 0.016 fa_sol: 0.268 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.049 fa_elec: -0.200 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: 0.005\r\nOnly in /home/benchmark/working_dir/commits:20649/simple_cycpep_predict_lanthionine: S_0003.pdb\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 -5.256 10.832 4.151 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 -5.142 10.633 5.590 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 -4.768 9.193 5.919 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 -4.390 8.423 5.037 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 -5.501 11.783 3.964 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 -4.381 10.622 3.714 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 -5.964 10.228 3.785 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 -4.388 11.309 5.993 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 -6.088 10.885 6.069 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 -4.876 8.835 7.194 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 -4.989 7.437 7.591 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 -3.617 6.786 7.711 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 -3.245 6.293 8.776 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 -5.748 7.318 8.905 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 -4.880 9.551 7.907 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 -5.543 6.908 6.815 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 -5.037 7.360 9.744 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 -6.290 6.362 8.931 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 -2.868 6.788 6.613 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 -1.450 6.454 6.653 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 -0.648 7.540 7.358 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 -1.163 8.238 8.232 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 -3.293 7.028 5.729 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 -1.314 5.504 7.168 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 -1.078 6.324 5.637 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 0.617 7.678 6.974 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 1.587 8.410 7.780 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 1.382 9.914 7.658 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 2.135 10.702 8.230 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 0.914 7.265 6.102 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 1.493 8.110 8.824 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 2.596 8.149 7.461 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 0.358 10.307 6.908 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 0.016 11.717 6.756 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 -1.056 12.134 7.755 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 -1.470 13.292 7.788 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 -0.197 9.612 6.430 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 0.909 12.325 6.900 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 -0.337 11.898 5.741 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 -1.502 11.182 8.568 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 -2.381 11.485 9.692 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 -3.801 11.765 9.219 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 -4.697 10.938 9.392 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 -1.224 10.225 8.404 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 -2.383 10.646 10.387 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 -1.996 12.349 10.232 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 -4.001 12.935 8.622 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 -5.296 13.296 8.058 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 -6.295 13.648 9.153 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 -7.399 14.116 8.873 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 -3.236 13.591 8.558 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 -5.176 14.144 7.384 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 -5.679 12.466 7.465 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 -5.901 13.421 10.402 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 -6.803 13.597 11.534 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 -7.685 12.371 11.731 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 -8.758 12.456 12.329 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 -4.952 13.119 10.571 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 -6.222 13.781 12.437 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 -7.427 14.475 11.369 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 -7.227 11.231 11.225 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 -7.886 9.957 11.485 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 -8.181 9.783 12.970 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 -9.239 9.278 13.347 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 -7.019 8.794 11.003 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 -6.969 8.606 9.205 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 -6.400 11.247 10.645 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 -8.829 9.938 10.939 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 -5.997 8.931 11.357 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 -7.391 7.862 11.429 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 -7.240 10.203 13.808 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 -7.380 10.058 15.252 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 -6.082 10.405 15.969 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 -5.086 10.755 15.336 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 -6.021 10.339 17.166 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 -6.406 10.634 13.436 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 -8.181 10.706 15.607 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 -7.668 9.033 15.489 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 4.831 8.581 -2.564 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 4.445 7.309 -3.163 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 4.089 7.478 -4.634 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 3.977 6.500 -5.372 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 5.059 8.441 -1.600 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 5.627 8.949 -3.044 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 4.071 9.228 -2.636 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 5.264 6.597 -3.063 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 3.593 6.897 -2.624 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 3.913 8.726 -5.055 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 4.034 9.084 -6.463 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 2.768 8.731 -7.233 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 2.033 9.613 -7.676 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 4.345 10.567 -6.608 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 3.689 9.445 -4.382 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 4.856 8.508 -6.890 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 3.523 11.063 -7.145 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 5.280 10.692 -7.174 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 2.519 7.435 -7.389 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 1.255 6.959 -7.939 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 0.402 6.296 -6.865 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 -0.823 6.250 -6.974 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 3.223 6.763 -7.119 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 0.711 7.795 -8.377 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 1.453 6.248 -8.742 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 1.057 5.784 -5.829 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 0.395 4.928 -4.851 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 -0.398 5.752 -3.845 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 0.006 5.898 -2.692 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 2.038 5.993 -5.715 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 -0.272 4.236 -5.366 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 1.140 4.328 -4.329 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 -1.530 6.289 -4.289 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 -2.457 6.970 -3.393 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 -1.993 8.390 -3.094 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 -1.435 9.065 -3.959 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 -1.753 6.225 -5.272 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 -3.448 6.995 -3.846 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 -2.544 6.408 -2.463 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 -2.226 8.837 -1.865 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 -1.830 10.176 -1.449 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 -2.430 11.237 -2.363 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 -3.588 11.138 -2.768 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 -2.690 8.232 -1.202 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 -2.154 10.350 -0.423 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 -0.743 10.254 -1.460 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 -1.635 12.252 -2.685 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 -2.031 13.254 -3.667 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 -1.343 13.017 -5.005 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 -1.319 13.896 -5.867 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 -0.732 12.331 -2.238 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 -3.112 13.225 -3.800 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 -1.779 14.247 -3.295 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 -0.783 11.823 -5.173 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 0.070 11.532 -6.319 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 1.405 12.257 -6.211 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 2.103 12.445 -7.207 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 -0.953 11.100 -4.489 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 0.240 10.457 -6.383 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 -0.437 11.832 -7.236 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 1.755 12.663 -4.995 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 2.816 13.642 -4.790 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 2.429 15.001 -5.359 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 3.272 15.726 -5.886 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 4.116 13.172 -5.444 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 4.559 11.461 -5.061 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 1.274 12.283 -4.192 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 2.986 13.749 -3.718 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 4.032 13.264 -6.527 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 4.937 13.813 -5.124 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 1.149 15.340 -5.249 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 0.665 16.650 -5.666 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 0.298 17.511 -4.464 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 0.425 17.079 -3.318 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 -0.119 18.624 -4.628 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 0.495 14.673 -4.866 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 1.433 17.150 -6.256 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 -0.206 16.528 -6.310 1.00 0.00 H \r\n183,193c183,193\r\n< pose -15.5579 4.48511 15.5893 0.00447 0.01259 -0.4368 -4.67911 0 -6.12556 0 0 0 0 5.66452 0.4613 -5.66651 0 10.9648 17.2508 21.967\r\n< GLY:NtermProteinFull_1 -1.82553 0.47185 0.91996 0.00012 0 -0.16432 -1.08468 0 0 0 0 0 0 2.37149 0 0 0 0.79816 0 1.48704\r\n< DALA:C-conjugated_2 -1.52282 0.27454 1.74403 0.00162 0 -0.05326 -0.47348 0 0 0 0 0 0 0.77962 0 -0.08519 0 1.32468 0.22671 2.21645\r\n< GLY_3 -1.66281 0.56501 2.35456 6e-05 0 0.1915 -1.19908 0 0 0 0 0 0 1.50348 0 -1.30288 0 0.79816 1.9075 3.15549\r\n< GLY_4 -0.61378 0.08912 0.74022 5e-05 0 -0.0723 0.41943 0 0 0 0 0 0 0.0428 0 -0.96732 0 0.79816 2.91789 3.35428\r\n< GLY_5 -1.23021 0.55084 1.40724 5e-05 0 0.08647 -0.55615 0 0 0 0 0 0 0.44226 0 -1.09882 0 0.79816 2.1052 2.50504\r\n< GLY_6 -2.91371 0.60542 2.97812 0.00013 0 -0.12239 -1.7386 0 0 0 0 0 0 0.06523 0 -0.57886 0 0.79816 2.88013 1.97364\r\n< GLY_7 -1.57589 0.52152 1.41922 5e-05 0 -0.03915 -0.15521 0 0 0 0 0 0 0.184 0 -0.94735 0 0.79816 3.37944 3.58479\r\n< GLY_8 -1.36422 0.81504 1.52418 8e-05 0 -0.16327 0.46251 0 0 0 0 0 0 0.33314 0 -0.98799 0 0.79816 2.25157 3.6692\r\n< CYS:SidechainConjugation_9 -2.17678 0.3504 1.64746 0.00215 0.01259 0.00354 -0.21572 0 0 0 0 0 0 -0.05749 0.4613 0.30191 0 3.25479 1.23327 4.8174\r\n< GLY:CtermProteinFull_10 -0.67215 0.24138 0.85435 0.00015 0 -0.10362 -0.13813 0 0 0 0 0 0 0 0 0 0 0.79816 0.3491 1.32925\r\n---\r\n> pose -15.7329 4.02995 16.44 0.00695 0.01651 -0.9457 -5.57811 0 -5.45586 0 0 0 0 5.79548 0.54347 -5.36986 0 10.9648 17.613 22.3277\r\n> GLY:NtermProteinFull_1 -1.4827 0.16642 1.53957 7e-05 0 -0.20039 -1.4496 0 0 0 0 0 0 2.64556 0 0 0 0.79816 0 2.0171\r\n> DALA:C-conjugated_2 -2.01244 0.88831 1.75827 0.00155 0 -0.13099 -0.15573 0 -0.22042 0 0 0 0 0.18208 0 -0.09909 0 1.32468 0.14612 1.68233\r\n> GLY_3 -1.2809 0.28734 1.50649 9e-05 0 0.07899 -1.31493 0 0 0 0 0 0 0.63182 0 -1.10915 0 0.79816 1.6131 1.211\r\n> GLY_4 -1.17211 0.01849 1.38341 0.00013 0 -0.17999 -0.40188 0 0 0 0 0 0 0.2825 0 -0.60906 0 0.79816 3.48889 3.60853\r\n> GLY_5 -1.33757 0.13577 1.94373 4e-05 0 0.03719 -1.74174 0 0 0 0 0 0 8e-05 0 -1.08041 0 0.79816 3.3974 2.15266\r\n> GLY_6 -0.71879 0.10472 0.882 3e-05 0 -0.09599 0.71946 0 0 0 0 0 0 0.26639 0 -0.95117 0 0.79816 2.75519 3.76001\r\n> GLY_7 -1.66715 0.21501 1.76851 6e-05 0 -0.18564 0.44662 0 0 0 0 0 0 0.45462 0 -1.11075 0 0.79816 2.48184 3.2013\r\n> GLY_8 -2.60397 0.95503 2.16002 7e-05 0 -0.0053 -1.13251 0 -0.22042 0 0 0 0 1.34761 0 -0.75694 0 0.79816 2.2086 2.75035\r\n> CYS:SidechainConjugation_9 -2.27343 1.12838 1.99585 0.00476 0.01651 -0.0735 -0.22802 0 0 0 0 0 0 -0.01517 0.54347 0.34671 0 3.25479 1.31416 6.0145\r\n> GLY:CtermProteinFull_10 -1.18382 0.13048 1.50216 0.00014 0 -0.19008 -0.31978 0 0 0 0 0 0 0 0 0 0 0.79816 0.20771 0.94496\r\n201c201\r\n< TOTAL_SCORE: 21.967\r\n---\r\n> TOTAL_SCORE: 22.3277\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -15.558 fa_rep: 4.485 fa_sol: 15.589 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.013 lk_ball_wtd: -0.437 fa_elec: -4.679 pro_close: 0.000 hbond_sr_bb: -6.126 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 5.665 fa_dun: 0.461 p_aa_pp: -5.667 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 17.251\r\n< RSD_WTD: 1 fa_atr: -1.826 fa_rep: 0.472 fa_sol: 0.920 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.164 fa_elec: -1.085 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: 2.371 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: -1.523 fa_rep: 0.275 fa_sol: 1.744 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.053 fa_elec: -0.473 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: 0.780 fa_dun: 0.000 p_aa_pp: -0.085 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.227\r\n< RSD_WTD: 3 fa_atr: -1.663 fa_rep: 0.565 fa_sol: 2.355 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.191 fa_elec: -1.199 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: 1.503 fa_dun: 0.000 p_aa_pp: -1.303 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.907\r\n< RSD_WTD: 4 fa_atr: -0.614 fa_rep: 0.089 fa_sol: 0.740 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.072 fa_elec: 0.419 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: 0.043 fa_dun: 0.000 p_aa_pp: -0.967 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.918\r\n< RSD_WTD: 5 fa_atr: -1.230 fa_rep: 0.551 fa_sol: 1.407 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.086 fa_elec: -0.556 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: 0.442 fa_dun: 0.000 p_aa_pp: -1.099 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.105\r\n< RSD_WTD: 6 fa_atr: -2.914 fa_rep: 0.605 fa_sol: 2.978 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.122 fa_elec: -1.739 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: 0.065 fa_dun: 0.000 p_aa_pp: -0.579 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.880\r\n< RSD_WTD: 7 fa_atr: -1.576 fa_rep: 0.522 fa_sol: 1.419 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.039 fa_elec: -0.155 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: 0.184 fa_dun: 0.000 p_aa_pp: -0.947 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.379\r\n< RSD_WTD: 8 fa_atr: -1.364 fa_rep: 0.815 fa_sol: 1.524 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.163 fa_elec: 0.463 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: 0.333 fa_dun: 0.000 p_aa_pp: -0.988 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.252\r\n< RSD_WTD: 9 fa_atr: -2.177 fa_rep: 0.350 fa_sol: 1.647 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.013 lk_ball_wtd: 0.004 fa_elec: -0.216 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: -0.057 fa_dun: 0.461 p_aa_pp: 0.302 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.233\r\n< RSD_WTD: 10 fa_atr: -0.672 fa_rep: 0.241 fa_sol: 0.854 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.104 fa_elec: -0.138 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: 0.349\r\n---\r\n> TOTAL_WTD: fa_atr: -15.733 fa_rep: 4.030 fa_sol: 16.440 fa_intra_rep: 0.007 fa_intra_sol_xover4: 0.017 lk_ball_wtd: -0.946 fa_elec: -5.578 pro_close: 0.000 hbond_sr_bb: -5.456 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 5.795 fa_dun: 0.543 p_aa_pp: -5.370 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 17.613\r\n> RSD_WTD: 1 fa_atr: -1.483 fa_rep: 0.166 fa_sol: 1.540 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.200 fa_elec: -1.450 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: 2.646 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: -2.012 fa_rep: 0.888 fa_sol: 1.758 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.131 fa_elec: -0.156 pro_close: 0.000 hbond_sr_bb: -0.220 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.182 fa_dun: 0.000 p_aa_pp: -0.099 yhh_planarity: 0.000 ref: 1.325 rama_prepro: 0.146\r\n> RSD_WTD: 3 fa_atr: -1.281 fa_rep: 0.287 fa_sol: 1.506 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.079 fa_elec: -1.315 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: 0.632 fa_dun: 0.000 p_aa_pp: -1.109 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.613\r\n> RSD_WTD: 4 fa_atr: -1.172 fa_rep: 0.018 fa_sol: 1.383 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.180 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: 0.282 fa_dun: 0.000 p_aa_pp: -0.609 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.489\r\n> RSD_WTD: 5 fa_atr: -1.338 fa_rep: 0.136 fa_sol: 1.944 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.037 fa_elec: -1.742 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: -1.080 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.397\r\n> RSD_WTD: 6 fa_atr: -0.719 fa_rep: 0.105 fa_sol: 0.882 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.096 fa_elec: 0.719 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: 0.266 fa_dun: 0.000 p_aa_pp: -0.951 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.755\r\n> RSD_WTD: 7 fa_atr: -1.667 fa_rep: 0.215 fa_sol: 1.769 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.186 fa_elec: 0.447 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: 0.455 fa_dun: 0.000 p_aa_pp: -1.111 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.482\r\n> RSD_WTD: 8 fa_atr: -2.604 fa_rep: 0.955 fa_sol: 2.160 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.005 fa_elec: -1.133 pro_close: 0.000 hbond_sr_bb: -0.220 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.348 fa_dun: 0.000 p_aa_pp: -0.757 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.209\r\n> RSD_WTD: 9 fa_atr: -2.273 fa_rep: 1.128 fa_sol: 1.996 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.017 lk_ball_wtd: -0.073 fa_elec: -0.228 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: 0.543 p_aa_pp: 0.347 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.314\r\n> RSD_WTD: 10 fa_atr: -1.184 fa_rep: 0.130 fa_sol: 1.502 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.190 fa_elec: -0.320 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: 0.208\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 -2.222 6.714 -8.030 1.00 0.00 N \r\n< ATOM 2 CA GLY A 1 -1.486 5.765 -8.856 1.00 0.00 C \r\n< ATOM 3 C GLY A 1 -0.821 4.692 -8.003 1.00 0.00 C \r\n< ATOM 4 O GLY A 1 -1.412 3.648 -7.729 1.00 0.00 O \r\n< ATOM 5 1H GLY A 1 -2.648 7.405 -8.614 1.00 0.00 H \r\n< ATOM 6 2H GLY A 1 -2.931 6.230 -7.516 1.00 0.00 H \r\n< ATOM 7 3H GLY A 1 -1.594 7.159 -7.392 1.00 0.00 H \r\n< ATOM 8 1HA GLY A 1 -2.167 5.298 -9.568 1.00 0.00 H \r\n< ATOM 9 2HA GLY A 1 -0.730 6.295 -9.434 1.00 0.00 H \r\n< HETATM 10 N DAL A 2 0.412 4.956 -7.585 1.00 0.00 N \r\n< HETATM 11 CA DAL A 2 1.162 4.013 -6.764 1.00 0.00 C \r\n< HETATM 12 C DAL A 2 1.347 2.683 -7.484 1.00 0.00 C \r\n< HETATM 13 O DAL A 2 1.410 1.628 -6.853 1.00 0.00 O \r\n< HETATM 14 CB DAL A 2 2.513 4.599 -6.382 1.00 0.00 C \r\n< HETATM 15 H DAL A 2 0.842 5.834 -7.842 1.00 0.00 H \r\n< HETATM 16 HA DAL A 2 0.589 3.824 -5.856 1.00 0.00 H \r\n< HETATM 17 1HB DAL A 2 2.399 5.672 -6.167 1.00 0.00 H \r\n< HETATM 18 2HB DAL A 2 3.220 4.465 -7.214 1.00 0.00 H \r\n< ATOM 19 N GLY A 3 1.433 2.740 -8.809 1.00 0.00 N \r\n< ATOM 20 CA GLY A 3 1.730 1.557 -9.608 1.00 0.00 C \r\n< ATOM 21 C GLY A 3 1.525 1.831 -11.093 1.00 0.00 C \r\n< ATOM 22 O GLY A 3 0.602 2.547 -11.480 1.00 0.00 O \r\n< ATOM 23 H GLY A 3 1.290 3.625 -9.273 1.00 0.00 H \r\n< ATOM 24 1HA GLY A 3 2.759 1.247 -9.431 1.00 0.00 H \r\n< ATOM 25 2HA GLY A 3 1.087 0.735 -9.294 1.00 0.00 H \r\n< ATOM 26 N GLY A 4 2.391 1.256 -11.920 1.00 0.00 N \r\n< ATOM 27 CA GLY A 4 2.274 1.392 -13.367 1.00 0.00 C \r\n< ATOM 28 C GLY A 4 3.151 2.524 -13.887 1.00 0.00 C \r\n< ATOM 29 O GLY A 4 3.266 2.728 -15.095 1.00 0.00 O \r\n< ATOM 30 H GLY A 4 3.150 0.710 -11.537 1.00 0.00 H \r\n< ATOM 31 1HA GLY A 4 2.561 0.456 -13.845 1.00 0.00 H \r\n< ATOM 32 2HA GLY A 4 1.234 1.582 -13.632 1.00 0.00 H \r\n< ATOM 33 N GLY A 5 3.767 3.258 -12.967 1.00 0.00 N \r\n< ATOM 34 CA GLY A 5 4.635 4.372 -13.331 1.00 0.00 C \r\n< ATOM 35 C GLY A 5 6.089 4.070 -12.991 1.00 0.00 C \r\n< ATOM 36 O GLY A 5 6.507 2.912 -12.980 1.00 0.00 O \r\n< ATOM 37 H GLY A 5 3.631 3.039 -11.990 1.00 0.00 H \r\n< ATOM 38 1HA GLY A 5 4.541 4.573 -14.397 1.00 0.00 H \r\n< ATOM 39 2HA GLY A 5 4.313 5.270 -12.805 1.00 0.00 H \r\n< ATOM 40 N GLY A 6 6.856 5.119 -12.713 1.00 0.00 N \r\n< ATOM 41 CA GLY A 6 8.311 5.027 -12.719 1.00 0.00 C \r\n< ATOM 42 C GLY A 6 8.830 4.419 -11.422 1.00 0.00 C \r\n< ATOM 43 O GLY A 6 9.373 5.121 -10.569 1.00 0.00 O \r\n< ATOM 44 H GLY A 6 6.420 6.003 -12.492 1.00 0.00 H \r\n< ATOM 45 1HA GLY A 6 8.634 4.420 -13.564 1.00 0.00 H \r\n< ATOM 46 2HA GLY A 6 8.738 6.021 -12.855 1.00 0.00 H \r\n< ATOM 47 N GLY A 7 8.658 3.109 -11.278 1.00 0.00 N \r\n< ATOM 48 CA GLY A 7 9.261 2.374 -10.173 1.00 0.00 C \r\n< ATOM 49 C GLY A 7 8.323 2.313 -8.975 1.00 0.00 C \r\n< ATOM 50 O GLY A 7 8.737 2.536 -7.837 1.00 0.00 O \r\n< ATOM 51 H GLY A 7 8.096 2.610 -11.952 1.00 0.00 H \r\n< ATOM 52 1HA GLY A 7 9.507 1.364 -10.499 1.00 0.00 H \r\n< ATOM 53 2HA GLY A 7 10.196 2.855 -9.884 1.00 0.00 H \r\n< ATOM 54 N GLY A 8 7.056 2.010 -9.237 1.00 0.00 N \r\n< ATOM 55 CA GLY A 8 6.083 1.796 -8.172 1.00 0.00 C \r\n< ATOM 56 C GLY A 8 5.517 3.118 -7.669 1.00 0.00 C \r\n< ATOM 57 O GLY A 8 4.653 3.717 -8.309 1.00 0.00 O \r\n< ATOM 58 H GLY A 8 6.759 1.925 -10.199 1.00 0.00 H \r\n< ATOM 59 1HA GLY A 8 5.274 1.166 -8.540 1.00 0.00 H \r\n< ATOM 60 2HA GLY A 8 6.557 1.262 -7.349 1.00 0.00 H \r\n< ATOM 61 N CYS A 9 6.010 3.568 -6.520 1.00 0.00 N \r\n< ATOM 62 CA CYS A 9 5.667 4.887 -6.004 1.00 0.00 C \r\n< ATOM 63 C CYS A 9 6.917 5.710 -5.719 1.00 0.00 C \r\n< ATOM 64 O CYS A 9 6.991 6.417 -4.715 1.00 0.00 O \r\n< ATOM 65 CB CYS A 9 4.840 4.765 -4.723 1.00 0.00 C \r\n< ATOM 66 SG CYS A 9 3.285 3.866 -4.931 1.00 0.00 S \r\n< ATOM 67 H CYS A 9 6.639 2.980 -5.991 1.00 0.00 H \r\n< ATOM 68 HA CYS A 9 5.071 5.408 -6.754 1.00 0.00 H \r\n< ATOM 69 1HB CYS A 9 5.427 4.254 -3.959 1.00 0.00 H \r\n< ATOM 70 2HB CYS A 9 4.607 5.760 -4.345 1.00 0.00 H \r\n< ATOM 71 N GLY A 10 7.898 5.613 -6.610 1.00 0.00 N \r\n< ATOM 72 CA GLY A 10 9.122 6.396 -6.490 1.00 0.00 C \r\n< ATOM 73 C GLY A 10 8.885 7.850 -6.876 1.00 0.00 C \r\n< ATOM 74 O GLY A 10 7.772 8.234 -7.234 1.00 0.00 O \r\n< ATOM 75 OXT GLY A 10 9.791 8.637 -6.834 1.00 0.00 O \r\n< ATOM 76 H GLY A 10 7.794 4.980 -7.390 1.00 0.00 H \r\n< ATOM 77 1HA GLY A 10 9.489 6.343 -5.465 1.00 0.00 H \r\n< ATOM 78 2HA GLY A 10 9.893 5.967 -7.129 1.00 0.00 H \r\n---\r\n> ATOM 1 N GLY A 1 -2.268 3.606 1.412 1.00 0.00 N \r\n> ATOM 2 CA GLY A 1 -1.872 5.003 1.275 1.00 0.00 C \r\n> ATOM 3 C GLY A 1 -1.436 5.315 -0.151 1.00 0.00 C \r\n> ATOM 4 O GLY A 1 -2.064 4.874 -1.113 1.00 0.00 O \r\n> ATOM 5 1H GLY A 1 -2.549 3.430 2.355 1.00 0.00 H \r\n> ATOM 6 2H GLY A 1 -3.031 3.414 0.795 1.00 0.00 H \r\n> ATOM 7 3H GLY A 1 -1.495 3.016 1.178 1.00 0.00 H \r\n> ATOM 8 1HA GLY A 1 -2.707 5.646 1.553 1.00 0.00 H \r\n> ATOM 9 2HA GLY A 1 -1.056 5.219 1.964 1.00 0.00 H \r\n> HETATM 10 N DAL A 2 -0.355 6.078 -0.280 1.00 0.00 N \r\n> HETATM 11 CA DAL A 2 0.148 6.477 -1.589 1.00 0.00 C \r\n> HETATM 12 C DAL A 2 -0.803 7.451 -2.271 1.00 0.00 C \r\n> HETATM 13 O DAL A 2 -1.523 8.198 -1.608 1.00 0.00 O \r\n> HETATM 14 CB DAL A 2 1.533 7.094 -1.457 1.00 0.00 C \r\n> HETATM 15 H DAL A 2 0.129 6.388 0.550 1.00 0.00 H \r\n> HETATM 16 HA DAL A 2 0.217 5.585 -2.212 1.00 0.00 H \r\n> HETATM 17 1HB DAL A 2 2.148 6.804 -2.322 1.00 0.00 H \r\n> HETATM 18 2HB DAL A 2 2.009 6.735 -0.533 1.00 0.00 H \r\n> ATOM 19 N GLY A 3 -0.801 7.440 -3.600 1.00 0.00 N \r\n> ATOM 20 CA GLY A 3 -1.412 8.512 -4.376 1.00 0.00 C \r\n> ATOM 21 C GLY A 3 -0.454 9.684 -4.545 1.00 0.00 C \r\n> ATOM 22 O GLY A 3 -0.761 10.810 -4.153 1.00 0.00 O \r\n> ATOM 23 H GLY A 3 -0.366 6.668 -4.084 1.00 0.00 H \r\n> ATOM 24 1HA GLY A 3 -1.703 8.132 -5.355 1.00 0.00 H \r\n> ATOM 25 2HA GLY A 3 -2.321 8.849 -3.879 1.00 0.00 H \r\n> ATOM 26 N GLY A 4 0.708 9.414 -5.130 1.00 0.00 N \r\n> ATOM 27 CA GLY A 4 1.830 10.343 -5.072 1.00 0.00 C \r\n> ATOM 28 C GLY A 4 1.461 11.690 -5.678 1.00 0.00 C \r\n> ATOM 29 O GLY A 4 0.960 11.761 -6.800 1.00 0.00 O \r\n> ATOM 30 H GLY A 4 0.816 8.541 -5.628 1.00 0.00 H \r\n> ATOM 31 1HA GLY A 4 2.137 10.478 -4.035 1.00 0.00 H \r\n> ATOM 32 2HA GLY A 4 2.680 9.920 -5.606 1.00 0.00 H \r\n> ATOM 33 N GLY A 5 1.711 12.759 -4.929 1.00 0.00 N \r\n> ATOM 34 CA GLY A 5 1.307 14.097 -5.343 1.00 0.00 C \r\n> ATOM 35 C GLY A 5 0.261 14.674 -4.399 1.00 0.00 C \r\n> ATOM 36 O GLY A 5 0.060 15.888 -4.347 1.00 0.00 O \r\n> ATOM 37 H GLY A 5 2.193 12.641 -4.049 1.00 0.00 H \r\n> ATOM 38 1HA GLY A 5 2.180 14.749 -5.367 1.00 0.00 H \r\n> ATOM 39 2HA GLY A 5 0.907 14.059 -6.356 1.00 0.00 H \r\n> ATOM 40 N GLY A 6 -0.404 13.798 -3.654 1.00 0.00 N \r\n> ATOM 41 CA GLY A 6 -1.158 14.210 -2.476 1.00 0.00 C \r\n> ATOM 42 C GLY A 6 -0.307 14.118 -1.216 1.00 0.00 C \r\n> ATOM 43 O GLY A 6 0.771 13.523 -1.226 1.00 0.00 O \r\n> ATOM 44 H GLY A 6 -0.386 12.821 -3.909 1.00 0.00 H \r\n> ATOM 45 1HA GLY A 6 -1.509 15.233 -2.609 1.00 0.00 H \r\n> ATOM 46 2HA GLY A 6 -2.041 13.579 -2.371 1.00 0.00 H \r\n> ATOM 47 N GLY A 7 -0.798 14.709 -0.132 1.00 0.00 N \r\n> ATOM 48 CA GLY A 7 0.066 15.153 0.955 1.00 0.00 C \r\n> ATOM 49 C GLY A 7 0.501 13.982 1.826 1.00 0.00 C \r\n> ATOM 50 O GLY A 7 1.173 14.166 2.841 1.00 0.00 O \r\n> ATOM 51 H GLY A 7 -1.795 14.855 -0.060 1.00 0.00 H \r\n> ATOM 52 1HA GLY A 7 0.943 15.651 0.543 1.00 0.00 H \r\n> ATOM 53 2HA GLY A 7 -0.463 15.887 1.564 1.00 0.00 H \r\n> ATOM 54 N GLY A 8 0.114 12.776 1.424 1.00 0.00 N \r\n> ATOM 55 CA GLY A 8 0.497 11.568 2.145 1.00 0.00 C \r\n> ATOM 56 C GLY A 8 1.817 11.012 1.628 1.00 0.00 C \r\n> ATOM 57 O GLY A 8 2.491 10.245 2.316 1.00 0.00 O \r\n> ATOM 58 H GLY A 8 -0.459 12.694 0.597 1.00 0.00 H \r\n> ATOM 59 1HA GLY A 8 0.584 11.792 3.209 1.00 0.00 H \r\n> ATOM 60 2HA GLY A 8 -0.285 10.817 2.038 1.00 0.00 H \r\n> ATOM 61 N CYS A 9 2.182 11.403 0.412 1.00 0.00 N \r\n> ATOM 62 CA CYS A 9 3.310 10.794 -0.283 1.00 0.00 C \r\n> ATOM 63 C CYS A 9 3.538 11.446 -1.641 1.00 0.00 C \r\n> ATOM 64 O CYS A 9 2.662 12.133 -2.165 1.00 0.00 O \r\n> ATOM 65 CB CYS A 9 3.078 9.295 -0.474 1.00 0.00 C \r\n> ATOM 66 SG CYS A 9 1.568 8.893 -1.385 1.00 0.00 S \r\n> ATOM 67 H CYS A 9 1.665 12.142 -0.043 1.00 0.00 H \r\n> ATOM 68 HA CYS A 9 4.205 10.932 0.324 1.00 0.00 H \r\n> ATOM 69 1HB CYS A 9 3.922 8.862 -1.012 1.00 0.00 H \r\n> ATOM 70 2HB CYS A 9 3.025 8.808 0.499 1.00 0.00 H \r\n> ATOM 71 N GLY A 10 4.720 11.225 -2.207 1.00 0.00 N \r\n> ATOM 72 CA GLY A 10 5.039 11.731 -3.536 1.00 0.00 C \r\n> ATOM 73 C GLY A 10 5.257 10.591 -4.522 1.00 0.00 C \r\n> ATOM 74 O GLY A 10 5.157 9.418 -4.161 1.00 0.00 O \r\n> ATOM 75 OXT GLY A 10 5.529 10.830 -5.666 1.00 0.00 O \r\n> ATOM 76 H GLY A 10 5.414 10.693 -1.703 1.00 0.00 H \r\n> ATOM 77 1HA GLY A 10 4.229 12.370 -3.886 1.00 0.00 H \r\n> ATOM 78 2HA GLY A 10 5.935 12.348 -3.485 1.00 0.00 H \r\n183,193c183,193\r\n< pose -11.4703 1.51784 11.9944 0.00548 0.01695 -0.99827 -2.22302 0 -2.4591 0 0 0 0 2.43757 0.19653 -6.77917 0 10.9648 20.2361 23.4399\r\n< GLY:NtermProteinFull_1 -0.65832 0.19795 0.6972 0.0001 0 -0.08314 0.51312 0 0 0 0 0 0 0.00011 0 0 0 0.79816 0 1.46518\r\n< DALA:C-conjugated_2 -1.3746 0.29533 0.77877 0.00023 0 -0.11184 -0.55131 0 -0.54999 0 0 0 0 0.04028 0 -0.31549 0 1.32468 -0.34 -0.80395\r\n< GLY_3 -1.53361 0.26484 1.47972 5e-05 0 -0.11406 0.70666 0 0 0 0 0 0 0.0362 0 -1.3586 0 0.79816 1.59763 1.87699\r\n< GLY_4 -0.38718 0.05423 0.53417 5e-05 0 -0.05129 0.14332 0 0 0 0 0 0 0 0 -1.10457 0 0.79816 2.83295 2.81984\r\n< GLY_5 -1.13436 0.20449 1.57829 6e-05 0 -0.05838 -0.97944 0 0 0 0 0 0 1.4998 0 -1.32439 0 0.79816 2.28736 2.87159\r\n< GLY_6 -0.6412 0.01487 0.91296 0.00013 0 -0.12049 0.41228 0 0 0 0 0 0 0.38003 0 -0.62014 0 0.79816 3.42439 4.56099\r\n< GLY_7 -1.19738 0.11078 1.55309 0.00013 0 0.0196 -1.07279 0 0 0 0 0 0 0.18842 0 -1.02862 0 0.79816 3.62915 3.00055\r\n< GLY_8 -2.05194 0.13395 1.78828 6e-05 0 -0.18334 -0.96959 0 -0.54999 0 0 0 0 0.26976 0 -0.91504 0 0.79816 3.65958 1.97988\r\n< CYS:SidechainConjugation_9 -1.61153 0.22692 1.3275 0.00452 0.01695 -0.11059 -0.05097 0 0 0 0 0 0 0.02297 0.19653 -0.11231 0 3.25479 2.60394 5.76871\r\n< GLY:CtermProteinFull_10 -0.88016 0.01448 1.34447 0.00014 0 -0.18475 -0.3743 0 0 0 0 0 0 0 0 0 0 0.79816 0.54115 1.25918\r\n---\r\n> pose -15.8459 2.96307 15.0395 0.00372 0.04275 -0.48589 -4.15028 0 -4.88998 0 0 0 0 7.48767 0.21598 -5.93893 0 10.9648 15.8783 21.2847\r\n> GLY:NtermProteinFull_1 -0.38808 0.01237 0.42306 4e-05 0 -0.04822 -0.22765 0 0 0 0 0 0 0.01297 0 0 0 0.79816 0 0.58265\r\n> DALA:C-conjugated_2 -1.09099 0.38916 0.75941 0.00015 0 -0.25994 0.15933 0 0 0 0 0 0 0.81102 0 -0.14372 0 1.32468 -0.29647 1.65264\r\n> GLY_3 -1.63164 0.06665 1.56131 0.00015 0 -0.07063 -0.11454 0 0 0 0 0 0 1.21931 0 -0.74913 0 0.79816 1.47392 2.55357\r\n> GLY_4 -2.28122 0.21432 1.41137 2e-05 0 -0.2072 -0.70481 0 0 0 0 0 0 0.14186 0 -0.92247 0 0.79816 3.09431 1.54432\r\n> GLY_5 -1.32559 0.0931 1.7256 7e-05 0 0.06063 -1.03607 0 0 0 0 0 0 1.53949 0 -1.11093 0 0.79816 2.70732 3.45179\r\n> GLY_6 -1.99584 0.58994 2.81846 0.00011 0 0.24931 -0.42336 0 0 0 0 0 0 3.1968 0 -1.12867 0 0.79816 2.67631 6.78121\r\n> GLY_7 -0.62524 0.05443 0.78846 5e-05 0 -0.0646 0.37614 0 0 0 0 0 0 0.01838 0 -0.99124 0 0.79816 2.51607 2.87059\r\n> GLY_8 -1.10196 0.52727 1.00435 7e-05 0 0.01729 -0.36347 0 0 0 0 0 0 0.50216 0 -1.0622 0 0.79816 2.16207 2.48374\r\n> CYS:SidechainConjugation_9 -3.87446 0.86469 3.17898 0.00292 0.04275 0.00339 -0.89167 0 0 0 0 0 0 0.04569 0.21598 0.16943 0 3.25479 1.24182 4.25432\r\n> GLY:CtermProteinFull_10 -1.53087 0.15114 1.36852 0.00014 0 -0.16592 -0.92418 0 0 0 0 0 0 0 0 0 0 0.79816 0.30291 -0.0001\r\n201c201\r\n< TOTAL_SCORE: 23.4399\r\n---\r\n> TOTAL_SCORE: 21.2847\r\n203,213c203,213\r\n< TOTAL_WTD: fa_atr: -11.470 fa_rep: 1.518 fa_sol: 11.994 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.017 lk_ball_wtd: -0.998 fa_elec: -2.223 pro_close: 0.000 hbond_sr_bb: -2.459 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 2.438 fa_dun: 0.197 p_aa_pp: -6.779 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 20.236\r\n< RSD_WTD: 1 fa_atr: -0.658 fa_rep: 0.198 fa_sol: 0.697 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.083 fa_elec: 0.513 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: -1.375 fa_rep: 0.295 fa_sol: 0.779 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.112 fa_elec: -0.551 pro_close: 0.000 hbond_sr_bb: -0.550 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.040 fa_dun: 0.000 p_aa_pp: -0.315 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.340\r\n< RSD_WTD: 3 fa_atr: -1.534 fa_rep: 0.265 fa_sol: 1.480 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.114 fa_elec: 0.707 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: 0.036 fa_dun: 0.000 p_aa_pp: -1.359 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.598\r\n< RSD_WTD: 4 fa_atr: -0.387 fa_rep: 0.054 fa_sol: 0.534 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.051 fa_elec: 0.143 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: -1.105 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.833\r\n< RSD_WTD: 5 fa_atr: -1.134 fa_rep: 0.204 fa_sol: 1.578 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.058 fa_elec: -0.979 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: 1.500 fa_dun: 0.000 p_aa_pp: -1.324 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.287\r\n< RSD_WTD: 6 fa_atr: -0.641 fa_rep: 0.015 fa_sol: 0.913 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.120 fa_elec: 0.412 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: 0.380 fa_dun: 0.000 p_aa_pp: -0.620 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.424\r\n< RSD_WTD: 7 fa_atr: -1.197 fa_rep: 0.111 fa_sol: 1.553 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.020 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: 0.188 fa_dun: 0.000 p_aa_pp: -1.029 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.629\r\n< RSD_WTD: 8 fa_atr: -2.052 fa_rep: 0.134 fa_sol: 1.788 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.183 fa_elec: -0.970 pro_close: 0.000 hbond_sr_bb: -0.550 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.270 fa_dun: 0.000 p_aa_pp: -0.915 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.660\r\n< RSD_WTD: 9 fa_atr: -1.612 fa_rep: 0.227 fa_sol: 1.327 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.017 lk_ball_wtd: -0.111 fa_elec: -0.051 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: 0.023 fa_dun: 0.197 p_aa_pp: -0.112 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 2.604\r\n< RSD_WTD: 10 fa_atr: -0.880 fa_rep: 0.014 fa_sol: 1.344 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.185 fa_elec: -0.374 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: 0.541\r\n---\r\n> TOTAL_WTD: fa_atr: -15.846 fa_rep: 2.963 fa_sol: 15.040 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.043 lk_ball_wtd: -0.486 fa_elec: -4.150 pro_close: 0.000 hbond_sr_bb: -4.890 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 7.488 fa_dun: 0.216 p_aa_pp: -5.939 yhh_planarity: 0.000 ref: 10.965 rama_prepro: 15.878\r\n> RSD_WTD: 1 fa_atr: -0.388 fa_rep: 0.012 fa_sol: 0.423 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.048 fa_elec: -0.228 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: 0.013 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: -1.091 fa_rep: 0.389 fa_sol: 0.759 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.260 fa_elec: 0.159 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: 0.811 fa_dun: 0.000 p_aa_pp: -0.144 yhh_planarity: 0.000 ref: 1.325 rama_prepro: -0.296\r\n> RSD_WTD: 3 fa_atr: -1.632 fa_rep: 0.067 fa_sol: 1.561 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.071 fa_elec: -0.115 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: 1.219 fa_dun: 0.000 p_aa_pp: -0.749 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 1.474\r\n> RSD_WTD: 4 fa_atr: -2.281 fa_rep: 0.214 fa_sol: 1.411 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.207 fa_elec: -0.705 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: -0.922 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 3.094\r\n> RSD_WTD: 5 fa_atr: -1.326 fa_rep: 0.093 fa_sol: 1.726 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.061 fa_elec: -1.036 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: 1.539 fa_dun: 0.000 p_aa_pp: -1.111 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.707\r\n> RSD_WTD: 6 fa_atr: -1.996 fa_rep: 0.590 fa_sol: 2.818 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.249 fa_elec: -0.423 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: 3.197 fa_dun: 0.000 p_aa_pp: -1.129 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.676\r\n> RSD_WTD: 7 fa_atr: -0.625 fa_rep: 0.054 fa_sol: 0.788 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.065 fa_elec: 0.376 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: 0.018 fa_dun: 0.000 p_aa_pp: -0.991 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.516\r\n> RSD_WTD: 8 fa_atr: -1.102 fa_rep: 0.527 fa_sol: 1.004 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.017 fa_elec: -0.363 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: 0.502 fa_dun: 0.000 p_aa_pp: -1.062 yhh_planarity: 0.000 ref: 0.798 rama_prepro: 2.162\r\n> RSD_WTD: 9 fa_atr: -3.874 fa_rep: 0.865 fa_sol: 3.179 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.043 lk_ball_wtd: 0.003 fa_elec: -0.892 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: 0.046 fa_dun: 0.216 p_aa_pp: 0.169 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 1.242\r\n> RSD_WTD: 10 fa_atr: -1.531 fa_rep: 0.151 fa_sol: 1.369 fa_intra_rep: 0.000 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.166 fa_elec: -0.924 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: 0.303\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"
},
"simple_cycpep_predict_terminal_disulfide": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_internal_permutations": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_tails": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_tails_2": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tetrahedral_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tetrahedral_metal_asp": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_thioether_cis_sampling": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_thioether_lariat": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tma": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_trigonal_planar_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_trigonal_pyramidal_metal": {
"log": "",
"state": "passed"
},
"simple_dna_test": {
"log": "",
"state": "passed"
},
"simple_glycosylation": {
"log": "",
"state": "passed"
},
"simple_glycosylation_alternate_AAs": {
"log": "",
"state": "passed"
},
"simple_grafting_movers": {
"log": "",
"state": "passed"
},
"simple_hbondstoatom": {
"log": "",
"state": "passed"
},
"simple_metric_cache": {
"log": "",
"state": "passed"
},
"simple_metric_features": {
"log": "",
"state": "passed"
},
"simple_metric_filter": {
"log": "",
"state": "passed"
},
"simple_metrics": {
"log": "",
"state": "passed"
},
"simple_metrics_b_factor": {
"log": "",
"state": "passed"
},
"simple_metrics_in_protocols": {
"log": "",
"state": "passed"
},
"simple_metrics_per_residue": {
"log": "",
"state": "passed"
},
"site_constraint": {
"log": "",
"state": "passed"
},
"small_molecule_lattice_dock": {
"log": "",
"state": "passed"
},
"smallmover_resselector": {
"log": "",
"state": "passed"
},
"smart_annealer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_longer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_longer": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_same": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H3_longer": {
"log": "",
"state": "passed"
},
"splice_out_H3_same": {
"log": "",
"state": "passed"
},
"splice_out_H3_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_longer": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_same": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L3_longer": {
"log": "",
"state": "passed"
},
"splice_out_L3_same": {
"log": "",
"state": "passed"
},
"splice_out_L3_shorter": {
"log": "",
"state": "passed"
},
"startfrom_file": {
"log": "",
"state": "passed"
},
"stepwise_lores": {
"log": "",
"state": "passed"
},
"stored_residue_subset": {
"log": "",
"state": "passed"
},
"struc_set_fragment_picker": {
"log": "",
"state": "passed"
},
"super_aln": {
"log": "",
"state": "passed"
},
"supercharge": {
"log": "",
"state": "passed"
},
"surface_docking": {
"log": "",
"state": "passed"
},
"swa_protein_CCDclose": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Cterminus": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Nterminus": {
"log": "",
"state": "passed"
},
"swa_protein_cluster": {
"log": "",
"state": "passed"
},
"swa_protein_combine_loops": {
"log": "",
"state": "passed"
},
"swa_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swa_protein_prepack": {
"log": "",
"state": "passed"
},
"swa_rna_erraser": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_01_append": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_02_prepend": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_03_append_to_silent": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_04_clustering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_05_prepend_to_5primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_06_append_to_3primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_07_prepend_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_08_append_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_09_sample_virtual_ribose": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_10_prepend_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_11_append_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_12_helix_addition": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_13_chunk_combination_and_closure": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_14_combine_long_loop_filtering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_15_combine_long_loop_sampling": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_17_append_floating_base": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_18_rebuild_bulge": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_19_prepend_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_20_append_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_22_prepend_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_23_append_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_loop_clusterer": {
"log": "",
"state": "passed"
},
"swa_rna_loop_sampler": {
"log": "",
"state": "passed"
},
"sweep_respair_energies": {
"log": "",
"state": "passed"
},
"swm_add_rosettascripts": {
"log": "",
"state": "passed"
},
"swm_beta_peptide_loop": {
"log": "",
"state": "passed"
},
"swm_build_full_model": {
"log": "",
"state": "passed"
},
"swm_dna_bridge": {
"log": "",
"state": "passed"
},
"swm_dna_loop": {
"log": "",
"state": "passed"
},
"swm_general_polymer_sampler": {
"log": "",
"state": "passed"
},
"swm_l_rna": {
"log": "",
"state": "passed"
},
"swm_protein_CCDmove": {
"log": "",
"state": "passed"
},
"swm_protein_from_scratch": {
"log": "",
"state": "passed"
},
"swm_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_coiledcoil_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_preminimize": {
"log": "",
"state": "passed"
},
"swm_rna_base_pair_constraints": {
"log": "",
"state": "passed"
},
"swm_rna_checkpoint_partition": {
"log": "",
"state": "passed"
},
"swm_rna_fourwayjunction": {
"log": "",
"state": "passed"
},
"swm_rna_loop_design": {
"log": "",
"state": "passed"
},
"swm_rna_move_align_dock": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_jump": {
"log": "",
"state": "passed"
},
"swm_rna_move_two_strands": {
"log": "",
"state": "passed"
},
"swm_rna_nickedhelix": {
"log": "",
"state": "passed"
},
"swm_rna_protonated_adenosine": {
"log": "",
"state": "passed"
},
"swm_rna_singleloop": {
"log": "",
"state": "passed"
},
"swm_rna_srl_triplet": {
"log": "",
"state": "passed"
},
"symm_disulfidize": {
"log": "",
"state": "passed"
},
"symm_rotamer_boltzmann": {
"log": "",
"state": "passed"
},
"symmetric_cycpep_align_and_symmetrize": {
"log": "",
"state": "passed"
},
"symmetric_docking": {
"log": "",
"state": "passed"
},
"symmetrical_residue_selector": {
"log": "",
"state": "passed"
},
"symmetry_data_resource": {
"log": "",
"state": "passed"
},
"symmetry_multicomponent": {
"log": "",
"state": "passed"
},
"target_clash": {
"log": "",
"state": "passed"
},
"task_selector": {
"log": "",
"state": "passed"
},
"tcrmodel": {
"log": "",
"state": "passed"
},
"template_features": {
"log": "",
"state": "passed"
},
"tensorflow_connection_test": {
"log": "",
"state": "passed"
},
"tensorflow_manager": {
"log": "",
"state": "passed"
},
"tensorflow_simple_model_load_and_evaluate": {
"log": "",
"state": "passed"
},
"test1_benchmark": {
"log": "",
"state": "passed"
},
"test_computed_saxs_spectrum": {
"log": "",
"state": "passed"
},
"test_d_l_readin": {
"log": "",
"state": "passed"
},
"test_degreaser": {
"log": "",
"state": "passed"
},
"test_energy_method_options": {
"log": "",
"state": "passed"
},
"test_idealize": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_advanced_API": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_basic_API": {
"log": "",
"state": "passed"
},
"thermal_sampler": {
"log": "",
"state": "passed"
},
"thread_local_tracers_check": {
"log": "",
"state": "passed"
},
"threefold_symm_peptide_design": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb_symmetric": {
"log": "",
"state": "passed"
},
"tna_base_pairs": {
"log": "",
"state": "passed"
},
"torsion_restricted_sampling": {
"log": "",
"state": "passed"
},
"trRosetta": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_init_by_bins": {
"log": "",
"state": "passed"
},
"unfolded_state_energy_calc": {
"log": "",
"state": "passed"
},
"validate_database": {
"log": "",
"state": "passed"
},
"vancomycin": {
"log": "",
"state": "passed"
},
"vip": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design_symmetry": {
"log": "",
"state": "passed"
},
"write_mol_file": {
"log": "",
"state": "passed"
},
"zinc_heterodimer": {
"log": "",
"state": "passed"
},
"zinc_homodimer_design": {
"log": "",
"state": "passed"
},
"zinc_homodimer_setup": {
"log": "",
"state": "passed"
}
}
}