Compiling: find bin -type l ! -name ".*" -exec rm {} \; ; /home/benchmark/prefix/hojo-4/ubuntu/python-3.9.gcc/99a1a29fd465f86265a7c5b92d75dbcd/bin/python3.9 ./scons.py bin mode=addsan cxx=gcc extras= -j24
Running: unset __PYVENV_LAUNCHER__ && . /home/benchmark/prefix/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/activate && cd /home/benchmark/rosetta/tests/integration && python ./integration.py --mode=addsan --compiler=gcc --extras= --timeout=3600 -j24 --skip-comparison --additional_flags "-in:path:database_cache_dir /home/benchmark/rosetta/.database-binaries/ubuntugccaddsan"
Running integration script...
Command line: unset __PYVENV_LAUNCHER__ && . /home/benchmark/prefix/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/activate && cd /home/benchmark/rosetta/tests/integration && python ./integration.py --mode=addsan --compiler=gcc --extras= --timeout=3600 -j24 --skip-comparison --additional_flags "-in:path:database_cache_dir /home/benchmark/rosetta/.database-binaries/ubuntugccaddsan"
Using Rosetta source dir at: /home/benchmark/rosetta/source
Using Rosetta database dir at:/home/benchmark/rosetta/database
Current Versions Tested:
MAIN: a34b73c40fe9c61558d566d6a63f803cfb15a4fc
TOOLS: b0af2521cbed1f2bde597ef1c5406efa376a6f85
DEMOS: 48c9239db73b9a8c828954d9215c983b9f144c92
Verifying Python /usr/bin/python2 to have version 2.*...
/usr/bin/python2 -c 'import sys; sys.exit(sys.version_info[0] != 2)'
Verifying Python /home/benchmark/prefix/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python to have version 3.*...
/home/benchmark/prefix/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python -c 'import sys; sys.exit(sys.version_info[0] != 3)'
Python: `/home/benchmark/prefix/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python`
Python2: `/usr/bin/python2`
Python3: `/home/benchmark/prefix/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python`
Outdir: new
No correct command.sh file found for trRosetta_test_predict_ubiquitin_init_by_bins. Skipping.
Running Test voids_penalty_energy_design_symmetry
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/voids_penalty_energy_design_symmetry/command.sh
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
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 trRosettaProtocolMover_rosettascripts_diskwrite
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts_diskwrite/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.
No correct command.sh file found for tensorflow_manager. Skipping.
No correct command.sh file found for tensorflow_connection_test. Skipping.
Running Test test_degreaser
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_degreaser/command.sh
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_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_general_polymer_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_general_polymer_sampler/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 3 seconds [~ 36 test (4.522613065326633%) started, 760 in queue, 24 running]
Finished test_energy_method_options in 3 seconds [~ 36 test (4.522613065326633%) started, 760 in queue, 23 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_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics/command.sh
Finished thread_local_tracers_check in 8 seconds [~ 38 test (4.773869346733668%) started, 758 in queue, 24 running]
Running Test simple_metric_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_filter/command.sh
Finished trRosetta_test_predict_ubiquitin_cst_file_write_only in 13 seconds [~ 39 test (4.899497487437186%) started, 757 in queue, 24 running]
Finished trRosetta_test_predict_ubiquitin_cst_file_write in 13 seconds [~ 39 test (4.899497487437186%) started, 757 in queue, 23 running]
Finished trRosetta_test_predict_ubiquitin in 13 seconds [~ 39 test (4.899497487437186%) started, 757 in queue, 22 running]
Running Test simple_metric_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_features/command.sh
Running Test simple_grafting_movers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_grafting_movers/command.sh
Running Test simple_metric_cache
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_cache/command.sh
Finished trRosettaProtocolMover_rosettascripts_diskwrite_only in 40 seconds [~ 42 test (5.276381909547739%) started, 754 in queue, 24 running]
Running Test simple_glycosylation_alternate_AAs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_glycosylation_alternate_AAs/command.sh
Finished trRosettaProtocolMover_rosettascripts_diskwrite in 43 seconds [~ 43 test (5.402010050251256%) started, 753 in queue, 24 running]
Finished trRosettaProtocolMover_rosettascripts in 43 seconds [~ 43 test (5.402010050251256%) started, 753 in queue, 23 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_cycpep_predict_trigonal_planar_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_trigonal_planar_metal/command.sh
Finished tcrmodel in 86 seconds [~ 45 test (5.653266331658291%) started, 751 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 98 seconds [~ 46 test (5.778894472361809%) started, 750 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 tna_base_pairs in 100 seconds [~ 47 test (5.9045226130653266%) started, 749 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 simple_metrics_b_factor in 110 seconds [~ 48 test (6.030150753768845%) started, 748 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 swm_add_rosettascripts in 116 seconds [~ 49 test (6.155778894472362%) started, 747 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 simple_grafting_movers in 106 seconds [~ 50 test (6.28140703517588%) started, 746 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 simple_metrics_in_protocols in 128 seconds [~ 51 test (6.407035175879397%) started, 745 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_metric_cache in 138 seconds [~ 52 test (6.532663316582915%) started, 744 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_metric_filter in 153 seconds [~ 53 test (6.658291457286432%) started, 743 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_metric_features in 158 seconds [~ 54 test (6.78391959798995%) started, 742 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_glycosylation_alternate_AAs in 156 seconds [~ 55 test (6.909547738693467%) started, 741 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_cycpep_predict_terminal_disulfide_tails in 80 seconds [~ 56 test (7.035175879396985%) started, 740 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 62 seconds [~ 57 test (7.160804020100502%) started, 739 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 swm_rna_checkpoint_partition in 243 seconds [~ 58 test (7.28643216080402%) started, 738 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_cycpep_predict_tetrahedral_metal_asp in 134 seconds [~ 59 test (7.4120603015075375%) started, 737 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
Finished simple_cycpep_predict_terminal_disulfide_internal_permutations in 127 seconds [~ 60 test (7.5376884422110555%) started, 736 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 small_molecule_lattice_dock in 279 seconds [~ 61 test (7.663316582914573%) started, 735 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 182 seconds [~ 62 test (7.788944723618091%) started, 734 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_square_planar_metal in 98 seconds [~ 63 test (7.914572864321608%) started, 733 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 111 seconds [~ 64 test (8.040201005025125%) started, 732 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_sidechain_isopeptide in 128 seconds [~ 65 test (8.165829145728644%) started, 731 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_cterm_isopeptide_lariat_tailless in 89 seconds [~ 66 test (8.291457286432161%) started, 730 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_terminal_disulfide_tails_2 in 252 seconds [~ 67 test (8.417085427135678%) started, 729 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_thioether_cis_sampling in 279 seconds [~ 68 test (8.542713567839195%) started, 728 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_nterm_isopeptide_lariat in 110 seconds [~ 69 test (8.668341708542714%) started, 727 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 97 seconds [~ 70 test (8.793969849246231%) started, 726 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_nterm_isopeptide_lariat_tailless in 120 seconds [~ 71 test (8.919597989949748%) started, 725 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/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python
Finished rnp_ddg_relax_setup in 0 seconds [~ 72 test (9.045226130653266%) started, 724 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/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python
Finished rnp_ddg_relax_finalize in 0 seconds [~ 73 test (9.170854271356784%) started, 723 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 test_degreaser in 401 seconds [~ 74 test (9.296482412060302%) started, 722 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_tma in 330 seconds [~ 75 test (9.422110552763819%) started, 721 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/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python
Finished rnp_ddg_finalize in 0 seconds [~ 76 test (9.547738693467336%) started, 720 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 swm_general_polymer_sampler in 464 seconds [~ 77 test (9.673366834170855%) started, 719 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/hojo-4/ubuntu/python_virtual_environments/python-3.9/a02ef589716a70d98dc113f9da741d7f/bin/python
Finished rnp_ddg_calc_setup in 0 seconds [~ 78 test (9.798994974874372%) started, 718 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 selected_residue_count_metric in 98 seconds [~ 79 test (9.924623115577889%) started, 717 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 sample_seq_from_probs in 97 seconds [~ 80 test (10.050251256281408%) started, 716 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 rnp_ddg_relax_command_1 in 91 seconds [~ 81 test (10.175879396984925%) started, 715 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 simple_metrics in 493 seconds [~ 82 test (10.301507537688442%) started, 714 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_cycpep_predict_trigonal_planar_metal in 475 seconds [~ 83 test (10.42713567839196%) started, 713 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 sasa_metric_options in 139 seconds [~ 84 test (10.552763819095478%) started, 712 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_square_pyramidal_metal in 361 seconds [~ 85 test (10.678391959798995%) started, 711 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_predict_chem_map in 67 seconds [~ 86 test (10.804020100502512%) started, 710 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 rna_denovo_new_FT_rna_two_chains in 45 seconds [~ 87 test (10.92964824120603%) started, 709 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_peptoid in 343 seconds [~ 88 test (11.055276381909549%) started, 708 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_1_4_bbmb in 231 seconds [~ 89 test (11.180904522613066%) started, 707 in queue, 24 running]
Running Test restype_converter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/restype_converter/command.sh
Finished simple_cycpep_predict_octahedral_metal in 379 seconds [~ 90 test (11.306532663316583%) started, 706 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 31 seconds [~ 92 test (11.557788944723619%) started, 704 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 125 seconds [~ 93 test (11.683417085427136%) started, 703 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_beta_thioether_lariat in 303 seconds [~ 94 test (11.809045226130653%) started, 702 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 simple_metrics_per_residue in 663 seconds [~ 95 test (11.93467336683417%) started, 701 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 simple_cycpep_predict_bondangle_bondlength in 359 seconds [~ 97 test (12.185929648241206%) started, 699 in queue, 24 running]
Running Test recon_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/recon_design/command.sh
Finished rna_denovo_new_FT_RNP_2prot_dens in 192 seconds [~ 98 test (12.311557788944723%) started, 698 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 res_lipo_ref2015_memb in 97 seconds [~ 99 test (12.43718592964824%) started, 697 in queue, 24 running]
Running Test rdkit_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rdkit_metrics/command.sh
Finished read_polymeric_components in 35 seconds [~ 100 test (12.56281407035176%) started, 696 in queue, 24 running]
Running Test pymol_cif
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pymol_cif/command.sh
Finished repeat_propagate_v3 in 103 seconds [~ 101 test (12.688442211055277%) started, 695 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_v2 in 95 seconds [~ 103 test (12.93969849246231%) started, 693 in queue, 24 running]
Running Test pose_sewing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pose_sewing/command.sh
Finished repeat_propagate in 104 seconds [~ 104 test (13.06532663316583%) started, 692 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 simple_cycpep_predict_tetrahedral_metal in 656 seconds [~ 105 test (13.190954773869347%) started, 691 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 49 seconds [~ 106 test (13.316582914572864%) started, 690 in queue, 24 running]
Running Test phosphorylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phosphorylation/command.sh
Finished recon_design in 137 seconds [~ 107 test (13.442211055276381%) started, 689 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 103 seconds [~ 108 test (13.5678391959799%) started, 688 in queue, 24 running]
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 2 seconds [~ 109 test (13.693467336683417%) started, 687 in queue, 24 running]
Running Test output_schema
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/output_schema/command.sh
Finished protocol_metric in 108 seconds [~ 110 test (13.819095477386934%) started, 686 in queue, 24 running]
Running Test oligourea_predict
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oligourea_predict/command.sh
Finished phosphorylation in 67 seconds [~ 111 test (13.944723618090451%) started, 685 in queue, 24 running]
Running Test oligourea_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oligourea_design/command.sh
Finished voids_penalty_energy_design_symmetry in 865 seconds [~ 112 test (14.07035175879397%) started, 684 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 pna_base_pairs in 103 seconds [~ 113 test (14.195979899497488%) started, 683 in queue, 24 running]
Running Test netcharge_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/netcharge_design/command.sh
Finished rna_denovo_symm_hack in 399 seconds [~ 114 test (14.321608040201005%) started, 682 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 67 seconds [~ 115 test (14.447236180904522%) started, 681 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 rna_denovo_new_FT_2in_dens in 368 seconds [~ 121 test (15.201005025125628%) started, 675 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 pose_sewing in 165 seconds [~ 122 test (15.326633165829145%) started, 674 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 simple_cycpep_predict_trigonal_pyramidal_metal in 899 seconds [~ 123 test (15.452261306532664%) started, 673 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 mutate in 47 seconds [~ 124 test (15.577889447236181%) started, 672 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 swm_dna_loop in 946 seconds [~ 125 test (15.703517587939698%) started, 671 in queue, 24 running]
Finished perturb_helical_bundle_setting in 129 seconds [~ 125 test (15.703517587939698%) started, 671 in queue, 23 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
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 409 seconds [~ 130 test (16.331658291457288%) started, 666 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_load_implicit_lipids in 24 seconds [~ 131 test (16.457286432160803%) started, 665 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 24 seconds [~ 132 test (16.582914572864322%) started, 664 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 mpil_find_pore_bbarrel in 29 seconds [~ 133 test (16.70854271356784%) started, 663 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 129 seconds [~ 134 test (16.834170854271356%) started, 662 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 oligourea_predict in 143 seconds [~ 135 test (16.959798994974875%) started, 661 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 multistage_rosetta_scripts_clustering in 119 seconds [~ 136 test (17.08542713567839%) started, 660 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 rosetta_scripts_jd3 in 632 seconds [~ 137 test (17.21105527638191%) started, 659 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 mp_span_ang_ref2015_memb in 97 seconds [~ 138 test (17.33668341708543%) started, 658 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 repeat_relax in 410 seconds [~ 139 test (17.462311557788944%) started, 657 in queue, 24 running]
Running Test mhc_epitope
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mhc_epitope/command.sh
Finished mp_quick_relax_ref2015_memb in 98 seconds [~ 140 test (17.587939698492463%) started, 656 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 multistage_rosetta_scripts in 155 seconds [~ 141 test (17.71356783919598%) started, 655 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 116 seconds [~ 142 test (17.839195979899497%) started, 654 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 38 seconds [~ 143 test (17.964824120603016%) started, 653 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 ncbb_packer_palette in 202 seconds [~ 144 test (18.09045226130653%) started, 652 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 molfile_to_params_polymer in 102 seconds [~ 145 test (18.21608040201005%) started, 651 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 make_mainchain_potential_symm in 37 seconds [~ 146 test (18.34170854271357%) started, 650 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 mmtfIO_score_test in 96 seconds [~ 147 test (18.467336683417084%) started, 649 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 ligand_motif_identification in 56 seconds [~ 148 test (18.592964824120603%) started, 648 in queue, 24 running]
Running Test iphold
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/iphold/command.sh
Finished netcharge_design_symm in 312 seconds [~ 149 test (18.718592964824122%) started, 647 in queue, 24 running]
Running Test interface_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/interface_energy/command.sh
Finished ligand_motif_discovery in 82 seconds [~ 150 test (18.844221105527637%) started, 646 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 mhc_epitope_nmer_preload in 153 seconds [~ 151 test (18.969849246231156%) started, 645 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 49 seconds [~ 152 test (19.09547738693467%) started, 644 in queue, 24 running]
Running Test hydrate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hydrate/command.sh
Finished mhc_epitope in 184 seconds [~ 153 test (19.22110552763819%) started, 643 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 loop_grower_N_term_symm in 153 seconds [~ 154 test (19.34673366834171%) started, 642 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 voids_penalty_energy_design in 1243 seconds [~ 155 test (19.472361809045225%) started, 641 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 swm_rna_base_pair_constraints in 1247 seconds [~ 156 test (19.597989949748744%) started, 640 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 rna_denovo_new_libs in 767 seconds [~ 157 test (19.723618090452263%) started, 639 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 mp_dock_ensemble in 281 seconds [~ 158 test (19.849246231155778%) started, 638 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 swm_dna_bridge in 1275 seconds [~ 159 test (19.974874371859297%) started, 637 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 mp_domain_assembly in 316 seconds [~ 160 test (20.100502512562816%) started, 636 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 make_mainchain_potential in 220 seconds [~ 161 test (20.22613065326633%) started, 635 in queue, 24 running]
Running Test hbnet_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_energy/command.sh
Finished mixed_monte_carlo in 280 seconds [~ 162 test (20.35175879396985%) started, 634 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 interaction_graph_summary_metric in 184 seconds [~ 163 test (20.477386934673365%) started, 633 in queue, 24 running]
Running Test glycopeptidedocking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycopeptidedocking/command.sh
Finished ligand_dock_cholesterol in 288 seconds [~ 164 test (20.603015075376884%) started, 632 in queue, 24 running]
Running Test glycomutagenesis
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycomutagenesis/command.sh
Finished hydrate in 189 seconds [~ 165 test (20.728643216080403%) started, 631 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 iphold in 306 seconds [~ 166 test (20.85427135678392%) started, 630 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 270 seconds [~ 167 test (20.979899497487438%) started, 629 in queue, 24 running]
Running Test glycan_anomers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_anomers/command.sh
Finished netcharge_design in 630 seconds [~ 168 test (21.105527638190956%) started, 628 in queue, 24 running]
Running Test genkic_sugars
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_sugars/command.sh
Finished mp_domain_assembly_FtsQ in 540 seconds [~ 169 test (21.231155778894472%) started, 627 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 polyaramid_test_trivial in 755 seconds [~ 170 test (21.35678391959799%) started, 626 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 glycan_sequon_scanner in 111 seconds [~ 171 test (21.482412060301506%) started, 625 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_refinment in 122 seconds [~ 172 test (21.608040201005025%) started, 624 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 354 seconds [~ 174 test (21.85929648241206%) started, 622 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 glycan_anomers in 148 seconds [~ 175 test (21.984924623115578%) started, 621 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 rna_denovo_dna_bridge in 1133 seconds [~ 176 test (22.110552763819097%) started, 620 in queue, 24 running]
Running Test farnesyl
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/farnesyl/command.sh
Finished job_definition_script_vars in 625 seconds [~ 177 test (22.236180904522612%) started, 619 in queue, 24 running]
Running Test farfar_mrna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/farfar_mrna/command.sh
Finished rnp_ddg_calc_wt in 1347 seconds [~ 178 test (22.36180904522613%) started, 618 in queue, 24 running]
Running Test explicit_membrane
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/explicit_membrane/command.sh
Finished rna_denovo_lariat in 1275 seconds [~ 179 test (22.487437185929647%) started, 617 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 251 seconds [~ 180 test (22.613065326633166%) started, 616 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 214 seconds [~ 182 test (22.8643216080402%) started, 614 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 hydrate_relax in 648 seconds [~ 183 test (22.98994974874372%) started, 613 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 339 seconds [~ 184 test (23.115577889447238%) started, 612 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 genkic_sugars in 377 seconds [~ 185 test (23.241206030150753%) started, 611 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 exclusively_shared_jumps in 109 seconds [~ 186 test (23.366834170854272%) started, 610 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_ligand in 98 seconds [~ 187 test (23.492462311557787%) started, 609 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_sym in 123 seconds [~ 188 test (23.618090452261306%) started, 608 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_metal in 125 seconds [~ 189 test (23.743718592964825%) started, 607 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 enzscore_filter_dimetal_sym in 129 seconds [~ 190 test (23.86934673366834%) started, 606 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 helical_bundle_predict in 748 seconds [~ 191 test (23.99497487437186%) started, 605 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 energy_based_clustering_alpha_aa_dihedral in 53 seconds [~ 192 test (24.12060301507538%) started, 604 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 helical_bundle_predict_sequence in 782 seconds [~ 193 test (24.246231155778894%) started, 603 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 drrafter_setup_simple in 2 seconds [~ 194 test (24.371859296482413%) started, 602 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_ribosome_test in 7 seconds [~ 195 test (24.497487437185928%) started, 601 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_scorefile in 68 seconds [~ 196 test (24.623115577889447%) started, 600 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 farfar_mrna in 294 seconds [~ 197 test (24.748743718592966%) started, 599 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 0 seconds [~ 198 test (24.87437185929648%) started, 598 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 0 seconds [~ 199 test (25.0%) started, 597 in queue, 24 running]
Running Test drrafter_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup/command.sh
Finished drrafter_setup in 0 seconds [~ 200 test (25.12562814070352%) started, 596 in queue, 24 running]
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 4 seconds [~ 201 test (25.251256281407034%) started, 595 in queue, 24 running]
Running Test drrafter_error_estimation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_error_estimation/command.sh
Finished duplicate_header_guards in 17 seconds [~ 202 test (25.376884422110553%) started, 594 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_real_test_H in 7 seconds [~ 203 test (25.502512562814072%) started, 593 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 in 125 seconds [~ 204 test (25.628140703517587%) started, 592 in queue, 24 running]
Running Test dgdp_aio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dgdp_aio/command.sh
Finished drrafter_error_estimation in 21 seconds [~ 205 test (25.753768844221106%) started, 591 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 energy_based_clustering_alpha_aa_bin_analysis in 51 seconds [~ 206 test (25.87939698492462%) started, 590 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 energy_based_clustering_alpha_aa in 50 seconds [~ 207 test (26.00502512562814%) started, 589 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 692 seconds [~ 208 test (26.13065326633166%) started, 588 in queue, 24 running]
Running Test design_glycans
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/design_glycans/command.sh
Finished helical_bundle_predict_skipping_residues in 851 seconds [~ 209 test (26.256281407035175%) started, 587 in queue, 24 running]
Running Test ddG_sym
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_sym/command.sh
Finished hbnet_energy_rosettascripts_linear in 809 seconds [~ 210 test (26.381909547738694%) started, 586 in queue, 24 running]
Running Test database_md5
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_md5/command.sh
Finished helical_bundle_predict_psipred_with_helix_globals in 867 seconds [~ 211 test (26.507537688442213%) started, 585 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 enumerative_sampling in 157 seconds [~ 212 test (26.633165829145728%) started, 584 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 dihedral_constraint_generator in 98 seconds [~ 213 test (26.758793969849247%) started, 583 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 design_w_custom_palette-RNA in 95 seconds [~ 214 test (26.884422110552762%) started, 582 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 900 seconds [~ 215 test (27.01005025125628%) started, 581 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 helical_bundle_predict_psipred in 958 seconds [~ 216 test (27.1356783919598%) started, 580 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 database_md5 in 127 seconds [~ 217 test (27.261306532663315%) started, 579 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 evolution in 410 seconds [~ 218 test (27.386934673366834%) started, 578 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 custom_basetype_packer_palette in 105 seconds [~ 219 test (27.512562814070353%) started, 577 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 design_w_custom_palette-CAAs in 197 seconds [~ 220 test (27.63819095477387%) started, 576 in queue, 24 running]
Running Test crosslinkermover_tma
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tma/command.sh
Finished design_w_custom_palette-NCAAs in 210 seconds [~ 221 test (27.763819095477388%) started, 575 in queue, 24 running]
Running Test crosslinkermover_thioether
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_thioether/command.sh
Finished explicit_membrane in 529 seconds [~ 222 test (27.889447236180903%) started, 574 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 farnesyl in 584 seconds [~ 223 test (28.015075376884422%) started, 573 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 crosslinkermover_trigonal_pyramidal_c3_symm in 171 seconds [~ 224 test (28.14070351758794%) started, 572 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_thioether in 120 seconds [~ 225 test (28.266331658291456%) started, 571 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 crosslinkermover_trigonal_planar_c3_symm in 176 seconds [~ 226 test (28.391959798994975%) started, 570 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 ga_ligand_dock_macrocycle in 899 seconds [~ 227 test (28.517587939698494%) started, 569 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 glycopeptidedocking in 1056 seconds [~ 228 test (28.64321608040201%) started, 568 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 207 seconds [~ 229 test (28.768844221105528%) started, 567 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 195 seconds [~ 230 test (28.894472361809044%) started, 566 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 328 seconds [~ 231 test (29.020100502512562%) started, 565 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 cycpep_design_pipeline in 308 seconds [~ 232 test (29.14572864321608%) started, 564 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 cycpep_rigid_body_permutation_mover in 375 seconds [~ 233 test (29.271356783919597%) started, 563 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 crosslinkermover_tetrahedral_metal_asp in 115 seconds [~ 234 test (29.396984924623116%) started, 562 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_tetrahedral_metal in 103 seconds [~ 235 test (29.522613065326635%) started, 561 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 rnp_ddg_calc_mut in 2054 seconds [~ 236 test (29.64824120603015%) started, 560 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 110 seconds [~ 237 test (29.77386934673367%) started, 559 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 139 seconds [~ 238 test (29.899497487437184%) started, 558 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 ga_ligand_dock in 1176 seconds [~ 239 test (30.025125628140703%) started, 557 in queue, 24 running]
Running Test constraints_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/constraints_metric/command.sh
Finished rnp_ddg_relax_command_2 in 2314 seconds [~ 240 test (30.150753768844222%) started, 556 in queue, 24 running]
Running Test coenzymes
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coenzymes/command.sh
Finished coenzymes in 52 seconds [~ 241 test (30.276381909547737%) started, 555 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
'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 [~ 242 test (30.402010050251256%) started, 554 in queue, 24 running]
Running Test coarse_rna_scoring
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coarse_rna_scoring/command.sh
Finished fast_relax_scripts in 1131 seconds [~ 243 test (30.527638190954775%) started, 553 in queue, 24 running]
Running Test cmaes_minimizer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cmaes_minimizer/command.sh
Finished crosslinkermover_1_4_bbmb_c2_symmetry in 345 seconds [~ 244 test (30.65326633165829%) started, 552 in queue, 24 running]
Running Test cleanAlignment
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cleanAlignment/command.sh
Finished crankshaft_flip in 294 seconds [~ 245 test (30.77889447236181%) started, 551 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 drrafter_run in 786 seconds [~ 246 test (30.90452261306533%) started, 550 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 cmaes_minimizer in 81 seconds [~ 247 test (31.030150753768844%) started, 549 in queue, 24 running]
Running Test case_sensitive_filenames
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/case_sensitive_filenames/command.sh
/usr/bin/git
a34b73c40fe9c61558d566d6a63f803cfb15a4fc
Finished case_sensitive_filenames in 1 seconds [~ 248 test (31.155778894472363%) started, 548 in queue, 24 running]
Running Test cartesianddg
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cartesianddg/command.sh
Finished cl_complex_rescore in 52 seconds [~ 249 test (31.281407035175878%) started, 547 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_octahedral_s2_symm in 458 seconds [~ 250 test (31.407035175879397%) started, 546 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 constraints_metric in 194 seconds [~ 251 test (31.532663316582916%) started, 545 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 coarse_rna_scoring in 127 seconds [~ 252 test (31.65829145728643%) started, 544 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 burial_measure_centroid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/burial_measure_centroid/command.sh
Finished burial_measure_centroid in 2 seconds [~ 255 test (32.03517587939699%) started, 541 in queue, 24 running]
Running Test balancedKIC
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/balancedKIC/command.sh
Finished cartesianddg in 59 seconds [~ 256 test (32.1608040201005%) started, 540 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 design_glycans in 840 seconds [~ 257 test (32.28643216080402%) started, 539 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 crosslinkermover_tetrahedral_metal_c2_symmetry in 628 seconds [~ 258 test (32.41206030150754%) started, 538 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 crosslinkermover_square_planar_d2_symm in 556 seconds [~ 259 test (32.537688442211056%) started, 537 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_tma_symm in 746 seconds [~ 260 test (32.663316582914575%) started, 536 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 102 seconds [~ 261 test (32.78894472361809%) started, 535 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 cart_min_glycans in 186 seconds [~ 262 test (32.914572864321606%) started, 534 in queue, 24 running]
No correct command.sh file found for antibody_cc. Skipping.
No correct command.sh file found for abinitio_with_trRosetta. Skipping.
Running Test antibody_designer_camelid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_designer_camelid/command.sh
Finished cleanAlignment in 266 seconds [~ 265 test (33.29145728643216%) 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 196 seconds [~ 266 test (33.41708542713568%) 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 control_flow_rs in 478 seconds [~ 267 test (33.54271356783919%) 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 SSElementSelector in 95 seconds [~ 268 test (33.66834170854271%) 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 SID_rescore in 63 seconds [~ 269 test (33.79396984924623%) started, 527 in queue, 24 running]
Running Test ResidueDisorder
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ResidueDisorder/command.sh
Finished crosslinkermover_tetrahedral_metal_d2_symmetry in 879 seconds [~ 270 test (33.91959798994975%) 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 788 seconds [~ 272 test (34.17085427135678%) started, 524 in queue, 24 running]
Running Test N-terminal_acetylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/N-terminal_acetylation/command.sh
Finished ResidueDisorder in 31 seconds [~ 273 test (34.2964824120603%) started, 523 in queue, 24 running]
Running Test InterfaceAnalyzer_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_metrics/command.sh
Finished auto-drrafter_final_results in 185 seconds [~ 274 test (34.42211055276382%) 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 149 seconds [~ 275 test (34.54773869346734%) started, 521 in queue, 24 running]
Running Test HDXEnergy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/HDXEnergy/command.sh
Finished N-terminal_acetylation in 20 seconds [~ 276 test (34.67336683417086%) started, 520 in queue, 24 running]
Running Test FavorSequenceProfileMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FavorSequenceProfileMover/command.sh
Finished count_cycpep_sequences in 623 seconds [~ 277 test (34.79899497487437%) 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 buried_unsat_voids_hbnet_design in 333 seconds [~ 278 test (34.92462311557789%) started, 518 in queue, 24 running]
Running Test DumpTrajectoryEnergy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DumpTrajectoryEnergy/command.sh
Finished crosslinkermover_square_planar in 815 seconds [~ 279 test (35.050251256281406%) 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 InterfaceAnalyzer_ligand in 62 seconds [~ 280 test (35.175879396984925%) started, 516 in queue, 24 running]
Running Test ContactMolecularSurface
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ContactMolecularSurface/command.sh
Finished RunSimpleMetric_b_factor_test in 107 seconds [~ 281 test (35.301507537688444%) 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 glycopeptidedocking_diglyco_long in 1963 seconds [~ 282 test (35.42713567839196%) started, 514 in queue, 24 running]
Running Test BFactorSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/BFactorSelector/command.sh
Finished DNA_methylation in 27 seconds [~ 283 test (35.552763819095475%) started, 513 in queue, 24 running]
Running Test AlignPDBInfoToSequences
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AlignPDBInfoToSequences/command.sh
Finished crosslinkermover_1_4_bbmb_asymm in 779 seconds [~ 284 test (35.678391959798994%) 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 20 seconds [~ 285 test (35.80402010050251%) 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 FavorSequenceProfileMover in 100 seconds [~ 286 test (35.92964824120603%) 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 InterfaceAnalyzer_metrics in 138 seconds [~ 287 test (36.05527638190955%) 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 DumpTrajectoryEnergy_packing in 107 seconds [~ 288 test (36.18090452261306%) 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 101 seconds [~ 289 test (36.30653266331658%) 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 crosslinkermover_1_4_bbmb_s2_symm in 887 seconds [~ 290 test (36.4321608040201%) 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 ContactMolecularSurface in 106 seconds [~ 291 test (36.55778894472362%) 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 BFactorSelector in 104 seconds [~ 292 test (36.68341708542714%) 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 HDXEnergy in 201 seconds [~ 293 test (36.80904522613066%) 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 SID_ERMS_prediction in 294 seconds [~ 294 test (36.93467336683417%) 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 176 seconds [~ 295 test (37.06030150753769%) 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 dgdp_aio in 1433 seconds [~ 296 test (37.185929648241206%) 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 auto-drrafter_setup_run_R3 in 626 seconds [~ 297 test (37.311557788944725%) 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 AlignPDBInfoToSequences in 290 seconds [~ 298 test (37.437185929648244%) 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 crosslinkermover_tma in 1293 seconds [~ 299 test (37.562814070351756%) 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 ddG_sym in 1582 seconds [~ 300 test (37.688442211055275%) 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_script in 1698 seconds [~ 301 test (37.814070351758794%) started, 495 in queue, 24 running]
Running Test pertmin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pertmin/command.sh
Finished swa_rna_erraser in 373 seconds [~ 302 test (37.93969849246231%) 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 autoNOE_rosetta in 463 seconds [~ 303 test (38.06532663316583%) 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 779 seconds [~ 304 test (38.19095477386934%) 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 auto-drrafter_setup_run_R2 in 895 seconds [~ 305 test (38.31658291457286%) 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 crosslinkermover_octahedral in 1484 seconds [~ 306 test (38.44221105527638%) 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 auto-drrafter_setup_run_R1 in 950 seconds [~ 307 test (38.5678391959799%) 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 buried_unsat_voids_hbnet_design_symm in 1085 seconds [~ 308 test (38.69346733668342%) 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 PolarDesign2019 in 844 seconds [~ 309 test (38.81909547738694%) 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 antibody_designer in 760 seconds [~ 310 test (38.94472361809045%) 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 swa_protein_loop_sampler in 538 seconds [~ 311 test (39.07035175879397%) 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 dna_interface_design in 686 seconds [~ 312 test (39.19597989949749%) 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 ccd_ends_graft_mover_rs in 1323 seconds [~ 313 test (39.321608040201006%) 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 swa_protein_combine_loops in 414 seconds [~ 314 test (39.447236180904525%) 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 app_exception_handling in 313 seconds [~ 315 test (39.57286432160804%) 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 simple_cycpep_predict in 639 seconds [~ 316 test (39.698492462311556%) 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 1024 seconds [~ 317 test (39.824120603015075%) 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 782 seconds [~ 318 test (39.949748743718594%) 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 ppi_v3_suiteC in 1251 seconds [~ 319 test (40.07537688442211%) started, 477 in queue, 24 running]
Finished motif_dna_packer_design in 521 seconds [~ 319 test (40.07537688442211%) started, 477 in queue, 23 running]
Running Test SnugDock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SnugDock/command.sh
Running Test ddG_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_ensemble/command.sh
Finished validate_database in 1079 seconds [~ 321 test (40.32663316582914%) 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 bundlegridsampler_composition_energy_fract_range in 872 seconds [~ 322 test (40.45226130653266%) 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 simple_cycpep_predict_anglelength in 565 seconds [~ 323 test (40.57788944723618%) 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 bundlegridsampler_copy_pitch in 819 seconds [~ 324 test (40.7035175879397%) 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 449 seconds [~ 325 test (40.82914572864322%) 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 stepwise_lores in 83 seconds [~ 326 test (40.95477386934673%) started, 470 in queue, 24 running]
Running Test flexpepdock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/flexpepdock/command.sh
Finished fiber_diffraction_fad in 416 seconds [~ 327 test (41.08040201005025%) 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 mirror_symm in 703 seconds [~ 328 test (41.20603015075377%) 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 composition_energy_layers in 1292 seconds [~ 329 test (41.33165829145729%) 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 hotspot_hashing in 1076 seconds [~ 330 test (41.45728643216081%) 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 swm_rna_srl_triplet in 1607 seconds [~ 331 test (41.58291457286432%) 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_composition_energy in 1691 seconds [~ 332 test (41.70854271356784%) started, 464 in queue, 24 running]
Running Test vip
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/vip/command.sh
Finished rna_puzzle12_P5P6P7_DMS in 505 seconds [~ 333 test (41.834170854271356%) 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 simple_cycpep_predict_cartesian in 599 seconds [~ 334 test (41.959798994974875%) 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 ddG_of_mutation in 1625 seconds [~ 335 test (42.085427135678394%) 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 add_helix_sequence_constraints_advanced_setup in 1861 seconds [~ 336 test (42.21105527638191%) 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 simple_cycpep_predict_setting in 235 seconds [~ 337 test (42.336683417085425%) started, 459 in queue, 24 running]
Running Test LoopAnalyzer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LoopAnalyzer/command.sh
Finished coupled_moves in 1233 seconds [~ 338 test (42.462311557788944%) 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 hbnet_asymm in 580 seconds [~ 339 test (42.58793969849246%) 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 rs_loophash in 597 seconds [~ 340 test (42.71356783919598%) 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 glycan_tree_relax in 1914 seconds [~ 341 test (42.8391959798995%) started, 455 in queue, 24 running]
Running Test cyclization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cyclization/command.sh
Finished SnugDock in 655 seconds [~ 342 test (42.96482412060301%) 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 simple_cycpep_predict_tbmb in 443 seconds [~ 343 test (43.09045226130653%) 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 nonideal_rtmin in 1248 seconds [~ 344 test (43.21608040201005%) started, 452 in queue, 24 running]
Running Test hbnet
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet/command.sh
Finished splice_in_4loops_shorter in 227 seconds [~ 345 test (43.34170854271357%) 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 1666 seconds [~ 346 test (43.46733668341709%) started, 450 in queue, 24 running]
Running Test glycosylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycosylation/command.sh
Finished match_6cpa in 283 seconds [~ 347 test (43.5929648241206%) started, 449 in queue, 24 running]
Running Test hybridization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hybridization/command.sh
Finished flexpepdock in 670 seconds [~ 348 test (43.71859296482412%) started, 448 in queue, 24 running]
Running Test AnchorFinder
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchorFinder/command.sh
Finished glycosylation in 56 seconds [~ 349 test (43.84422110552764%) 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_puzzle5_p2_GAAA_mini in 83 seconds [~ 350 test (43.969849246231156%) 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 rna_denovo_base_pair_constraints in 1496 seconds [~ 351 test (44.095477386934675%) 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 add_helix_sequence_constraints in 2322 seconds [~ 352 test (44.221105527638194%) 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 rosetta_scripts_loops in 834 seconds [~ 353 test (44.346733668341706%) 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 perturb_helical_bundle_copying_pitch in 423 seconds [~ 354 test (44.472361809045225%) 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 ddG_ensemble in 1012 seconds [~ 355 test (44.597989949748744%) 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 d_workflow in 613 seconds [~ 356 test (44.72361809045226%) 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 169 seconds [~ 357 test (44.84924623115578%) 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 swa_rna_gagu_09_sample_virtual_ribose in 651 seconds [~ 358 test (44.97487437185929%) 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 LoopAnalyzer in 491 seconds [~ 359 test (45.10050251256281%) 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 ligand_water_docking in 516 seconds [~ 360 test (45.22613065326633%) 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 swa_protein_CCDclose in 1122 seconds [~ 361 test (45.35175879396985%) 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 vip in 809 seconds [~ 362 test (45.47738693467337%) 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 hbnet in 440 seconds [~ 363 test (45.60301507537689%) 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 277 seconds [~ 364 test (45.7286432160804%) 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 generate_6Dloopclose in 251 seconds [~ 365 test (45.85427135678392%) 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 mp_symdock in 308 seconds [~ 366 test (45.97989949748744%) 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 relax_w_allatom_cst in 682 seconds [~ 367 test (46.10552763819096%) 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 splice_in_4loops_longer in 212 seconds [~ 368 test (46.231155778894475%) 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 hybridization in 500 seconds [~ 369 test (46.35678391959799%) 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 hts_io in 394 seconds [~ 370 test (46.482412060301506%) 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 swa_protein_cluster in 47 seconds [~ 371 test (46.608040201005025%) 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 mr_protocols in 625 seconds [~ 372 test (46.733668341708544%) 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 rna_denovo in 462 seconds [~ 373 test (46.85929648241206%) 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 simple_glycosylation in 1125 seconds [~ 374 test (46.984924623115575%) 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 splice_out_L1_L2_shorter in 150 seconds [~ 375 test (47.11055276381909%) 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 110 seconds [~ 376 test (47.23618090452261%) 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 test1_benchmark in 1085 seconds [~ 377 test (47.36180904522613%) 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 PDB_diagnostic in 111 seconds [~ 378 test (47.48743718592965%) 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 range_relax_w_cst in 494 seconds [~ 379 test (47.61306532663317%) 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 791 seconds [~ 380 test (47.73869346733668%) 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 splice_out_H1_H2_shorter in 165 seconds [~ 381 test (47.8643216080402%) 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_longer in 255 seconds [~ 382 test (47.98994974874372%) 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 186 seconds [~ 383 test (48.11557788944724%) 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 sdf_reader in 375 seconds [~ 384 test (48.24120603015076%) 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 ppi_v3_suiteB in 406 seconds [~ 385 test (48.36683417085427%) 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 swa_protein_prepack in 707 seconds [~ 386 test (48.49246231155779%) 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 mp_relax in 357 seconds [~ 387 test (48.618090452261306%) 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 bundlegridsampler_epsilon in 358 seconds [~ 388 test (48.743718592964825%) 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 kinemage_grid_output in 183 seconds [~ 389 test (48.869346733668344%) 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 ligand_dock_script in 614 seconds [~ 390 test (48.994974874371856%) started, 406 in queue, 24 running]
Running Test AlterSpecDisruption
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AlterSpecDisruption/command.sh
Finished ligand_database_io in 606 seconds [~ 391 test (49.120603015075375%) 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 hshash_utils in 83 seconds [~ 392 test (49.246231155778894%) 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 match_1n9l in 436 seconds [~ 393 test (49.37185929648241%) 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 rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation in 832 seconds [~ 394 test (49.49748743718593%) 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_mmCIFin_PDBout in 946 seconds [~ 395 test (49.62311557788945%) 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 jd2test_mmCIFIO in 937 seconds [~ 396 test (49.74874371859296%) 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 splice_out_L1_L2_same in 182 seconds [~ 397 test (49.87437185929648%) 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 symm_disulfidize in 502 seconds [~ 398 test (50.0%) 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 736 seconds [~ 399 test (50.12562814070352%) 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 remodel_helical_repeat in 348 seconds [~ 400 test (50.25125628140704%) 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 274 seconds [~ 401 test (50.37688442211055%) 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 456 seconds [~ 402 test (50.50251256281407%) 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 thermal_sampler in 214 seconds [~ 403 test (50.62814070351759%) 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 rna_denovo_RNP_low_res in 287 seconds [~ 404 test (50.753768844221106%) 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 dock_with_hotspot_place_simultaneously in 207 seconds [~ 405 test (50.879396984924625%) 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 glycan_relax in 1700 seconds [~ 406 test (51.005025125628144%) started, 390 in queue, 24 running]
Running Test TryDisulfPermutations
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/TryDisulfPermutations/command.sh
Finished fast_relax in 542 seconds [~ 407 test (51.130653266331656%) 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 ppi_v3_suiteE in 308 seconds [~ 408 test (51.256281407035175%) 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 batch_relax in 528 seconds [~ 409 test (51.381909547738694%) 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_suiteA in 341 seconds [~ 410 test (51.50753768844221%) 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 UBQ_E2_thioester_extra_bodies in 798 seconds [~ 411 test (51.63316582914573%) 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 swm_rna_move_inside_helix_by_jump in 347 seconds [~ 412 test (51.75879396984924%) 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 genkic_rama_filter in 122 seconds [~ 413 test (51.88442211055276%) 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 308 seconds [~ 414 test (52.01005025125628%) 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 504 seconds [~ 415 test (52.1356783919598%) 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 hotspot_graft in 310 seconds [~ 416 test (52.26130653266332%) 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 mp_find_interface in 322 seconds [~ 417 test (52.38693467336683%) started, 379 in queue, 24 running]
Running Test bundlereporter_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlereporter_filter/command.sh
*** Test ligand_dock_ensemble exceeded the timeout=3600 and will be killed! [2024-05-02 23:02:01.956718]
Finished ligand_dock_ensemble in 3600 seconds [~ 418 test (52.51256281407035%) started, 378 in queue, 24 running]
Running Test AnchoredDesign
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchoredDesign/command.sh
Finished TryDisulfPermutations in 246 seconds [~ 419 test (52.63819095477387%) 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 rna_puzzle11_H2H3H4_run3_connectU40 in 383 seconds [~ 420 test (52.76381909547739%) started, 376 in queue, 24 running]
Finished simple_cycpep_predict_cispro in 282 seconds [~ 420 test (52.76381909547739%) started, 376 in queue, 23 running]
Running Test ppi_v3_suiteG
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteG/command.sh
Running Test swm_rna_singleloop
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_singleloop/command.sh
Finished KIC_vicinity in 272 seconds [~ 422 test (53.015075376884425%) 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 splice_out_L1_L2_longer in 207 seconds [~ 423 test (53.14070351758794%) 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 swm_beta_peptide_loop in 250 seconds [~ 424 test (53.266331658291456%) started, 372 in queue, 24 running]
Running Test bundlegridsampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler/command.sh
Finished rna_denovo_RNP_refine_native in 412 seconds [~ 425 test (53.391959798994975%) 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 pmut_scan in 500 seconds [~ 426 test (53.517587939698494%) 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 AlterSpecDisruption in 629 seconds [~ 427 test (53.64321608040201%) 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 swm_l_rna in 520 seconds [~ 428 test (53.768844221105525%) started, 368 in queue, 24 running]
Running Test peptiderive
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/peptiderive/command.sh
Finished zinc_heterodimer in 490 seconds [~ 429 test (53.89447236180904%) 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 task_selector in 353 seconds [~ 430 test (54.02010050251256%) 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 rotamer_probability in 289 seconds [~ 431 test (54.14572864321608%) 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 bundlereporter_filter in 236 seconds [~ 432 test (54.2713567839196%) 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 cyclization in 1867 seconds [~ 433 test (54.39698492462311%) 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 rna_farfar_block_stack in 293 seconds [~ 434 test (54.52261306532663%) 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 534 seconds [~ 435 test (54.64824120603015%) 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 docking_site_constraints in 364 seconds [~ 436 test (54.77386934673367%) 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 ppi_v3_suiteG in 251 seconds [~ 437 test (54.89949748743719%) 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 255 seconds [~ 438 test (55.02512562814071%) 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 antibody_H3 in 1991 seconds [~ 439 test (55.15075376884422%) 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 ligand_dock_7cpa in 387 seconds [~ 440 test (55.27638190954774%) started, 356 in queue, 24 running]
Running Test features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features/command.sh
Finished swm_rna_singleloop in 304 seconds [~ 441 test (55.402010050251256%) 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 bundlegridsampler in 218 seconds [~ 442 test (55.527638190954775%) 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 AnchoredDesign in 318 seconds [~ 443 test (55.653266331658294%) 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 rs_flexbbmoves in 218 seconds [~ 444 test (55.778894472361806%) 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 docking_ensemble in 812 seconds [~ 445 test (55.904522613065325%) 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 ppi_v3_suiteD in 245 seconds [~ 446 test (56.030150753768844%) started, 350 in queue, 24 running]
Running Test hbonds
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbonds/command.sh
Finished rna_denovo_bps in 50 seconds [~ 447 test (56.15577889447236%) started, 349 in queue, 24 running]
Running Test fixbb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fixbb/command.sh
Finished simple_cycpep_predict_design in 242 seconds [~ 448 test (56.28140703517588%) 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 simple_cycpep_predict_symmetric_sampling in 93 seconds [~ 449 test (56.4070351758794%) 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 swa_protein_build_at_Nterminus in 312 seconds [~ 450 test (56.53266331658291%) 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 253 seconds [~ 451 test (56.65829145728643%) 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 441 seconds [~ 452 test (56.78391959798995%) 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 Enzrevert_xml in 245 seconds [~ 453 test (56.90954773869347%) 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 277 seconds [~ 454 test (57.03517587939699%) started, 342 in queue, 24 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
Finished simple_hbondstoatom in 162 seconds [~ 455 test (57.1608040201005%) started, 341 in queue, 24 running]
Running Test docking_full_protocol
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_full_protocol/command.sh
Finished KIC_refine in 265 seconds [~ 456 test (57.28643216080402%) 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 kinematic_looprelax in 348 seconds [~ 457 test (57.41206030150754%) 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 cycpep_symmetry_filter in 189 seconds [~ 458 test (57.537688442211056%) 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 rotamer_recovery in 118 seconds [~ 459 test (57.663316582914575%) 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 backrub_pilot in 293 seconds [~ 460 test (57.78894472361809%) 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 rna_assemble in 110 seconds [~ 461 test (57.914572864321606%) 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 next_generation_KIC in 274 seconds [~ 462 test (58.040201005025125%) 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 features in 209 seconds [~ 463 test (58.165829145728644%) started, 333 in queue, 24 running]
Running Test loop_modeling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_modeling/command.sh
Finished bundlegridsampler_z1_offset in 172 seconds [~ 464 test (58.29145728643216%) started, 332 in queue, 24 running]
Running Test ligand_motif_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_motif_design/command.sh
Finished backrub_interface_ddG in 207 seconds [~ 465 test (58.41708542713568%) 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 212 seconds [~ 466 test (58.54271356783919%) 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 dock_glycans in 372 seconds [~ 467 test (58.66834170854271%) 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 oop_design in 405 seconds [~ 468 test (58.79396984924623%) started, 328 in queue, 24 running]
Running Test sequence_profile_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_profile_constraints/command.sh
Finished hbonds_sp2 in 222 seconds [~ 469 test (58.91959798994975%) started, 327 in queue, 24 running]
Running Test rosetta_scripts_include
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_include/command.sh
Finished bundlegridsampler_z0_offset in 196 seconds [~ 470 test (59.04522613065327%) 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 rosie_ligand_docking in 297 seconds [~ 471 test (59.17085427135678%) 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 hbonds in 241 seconds [~ 472 test (59.2964824120603%) 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 beta_strand_homodimer in 903 seconds [~ 473 test (59.42211055276382%) 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 143 seconds [~ 474 test (59.54773869346734%) 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 205 seconds [~ 475 test (59.67336683417086%) 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 183 seconds [~ 476 test (59.79899497487437%) 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 rosetta_scripts_include in 157 seconds [~ 477 test (59.92462311557789%) 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 perturb_helical_bundle in 160 seconds [~ 478 test (60.050251256281406%) 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 ligand_motif_design in 207 seconds [~ 479 test (60.175879396984925%) 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 helical_bundle_nonideal in 155 seconds [~ 480 test (60.301507537688444%) started, 316 in queue, 24 running]
Running Test splice_out_H3_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_shorter/command.sh
Finished swm_rna_nickedhelix in 137 seconds [~ 481 test (60.42713567839196%) started, 315 in queue, 24 running]
Running Test splice_out_H3_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_longer/command.sh
Finished splice_out_L3_same in 221 seconds [~ 482 test (60.552763819095475%) 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 membrane_abinitio in 233 seconds [~ 483 test (60.678391959798994%) 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 swm_protein_move_inside_helix_by_bond in 185 seconds [~ 484 test (60.80402010050251%) started, 312 in queue, 24 running]
Running Test fuzzy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fuzzy/command.sh
Finished bin_initialization in 220 seconds [~ 485 test (60.92964824120603%) 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 doug_dock_design_min_mod2_cal_cal in 271 seconds [~ 486 test (61.05527638190955%) 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 sequence_profile_constraints in 200 seconds [~ 487 test (61.18090452261306%) started, 309 in queue, 24 running]
Running Test ThreadingInputter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ThreadingInputter/command.sh
Finished docking_full_protocol in 290 seconds [~ 488 test (61.30653266331658%) started, 308 in queue, 24 running]
Running Test score12_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score12_docking/command.sh
Finished fixbb in 459 seconds [~ 489 test (61.4321608040201%) started, 307 in queue, 24 running]
Running Test rosetta_scripts_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_setup/command.sh
Finished entropy_correction in 456 seconds [~ 490 test (61.55778894472362%) 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 symm_rotamer_boltzmann in 314 seconds [~ 491 test (61.68341708542714%) 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 rna_design in 280 seconds [~ 492 test (61.80904522613066%) 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 torsion_restricted_sampling in 319 seconds [~ 493 test (61.93467336683417%) 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 splice_out_H3_shorter in 120 seconds [~ 494 test (62.06030150753769%) 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 210 seconds [~ 495 test (62.185929648241206%) 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 genkic_lowmemory_mode in 162 seconds [~ 496 test (62.311557788944725%) 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 match_xml in 197 seconds [~ 497 test (62.437185929648244%) 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 loop_modeling in 341 seconds [~ 498 test (62.562814070351756%) 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 fuzzy in 127 seconds [~ 499 test (62.688442211055275%) 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 UBQ_E2_thioester in 375 seconds [~ 500 test (62.814070351758794%) 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 93 seconds [~ 501 test (62.93969849246231%) started, 295 in queue, 24 running]
Running Test LayerSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LayerSelector/command.sh
Finished readin_dna_rna_protein in 158 seconds [~ 502 test (63.06532663316583%) started, 294 in queue, 24 running]
Running Test FloppyTail
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FloppyTail/command.sh
Finished docking_distance_constraints in 389 seconds [~ 503 test (63.19095477386934%) 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 bundlegridsampler_multirepeat in 146 seconds [~ 504 test (63.31658291457286%) 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 residue_energy_breakdown in 167 seconds [~ 505 test (63.44221105527638%) 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 ThreadingInputter in 155 seconds [~ 506 test (63.5678391959799%) 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 features_parallel in 187 seconds [~ 507 test (63.69346733668342%) 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 swa_rna_gagu_15_combine_long_loop_sampling in 187 seconds [~ 508 test (63.81909547738694%) 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 mp_dock in 132 seconds [~ 509 test (63.94472361809045%) 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 score12_docking in 190 seconds [~ 510 test (64.07035175879398%) started, 286 in queue, 24 running]
Running Test backrub
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backrub/command.sh
Finished swm_rna_loop_design in 76 seconds [~ 511 test (64.19597989949749%) 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 threefoldlinkermover_tbmb_symmetric in 101 seconds [~ 512 test (64.321608040201%) 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 LayerDesign in 146 seconds [~ 513 test (64.44723618090453%) 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 flexpepdock_abinitio in 312 seconds [~ 514 test (64.57286432160804%) 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 bundlegridsampler_design in 188 seconds [~ 515 test (64.69849246231156%) 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 swa_protein_build_at_Cterminus in 182 seconds [~ 516 test (64.82412060301507%) 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 motif_score_filter in 119 seconds [~ 517 test (64.94974874371859%) 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 posttranslationalmod_io in 137 seconds [~ 518 test (65.07537688442211%) 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 FloppyTail in 155 seconds [~ 519 test (65.20100502512562%) 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 jd2test_PDBin_mmCIFout_extra_data_separate in 193 seconds [~ 520 test (65.32663316582915%) 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 184 seconds [~ 521 test (65.45226130653266%) started, 275 in queue, 24 running]
Running Test AnchoredPDBCreator
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchoredPDBCreator/command.sh
Finished rna_puzzle6_j67_into_p6p7rigidbody_thread1 in 147 seconds [~ 522 test (65.57788944723617%) 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 jd2test_PDBIO in 195 seconds [~ 523 test (65.7035175879397%) 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 jd2test_PDBin_mmCIFout in 197 seconds [~ 524 test (65.82914572864321%) 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 molfile_to_params in 17 seconds [~ 525 test (65.95477386934674%) started, 271 in queue, 24 running]
Running Test genkic_bin_perturbing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_perturbing/command.sh
Finished pocket_relax in 274 seconds [~ 526 test (66.08040201005025%) started, 270 in queue, 24 running]
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 LayerSelector in 186 seconds [~ 527 test (66.20603015075378%) 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 cluster_alns in 137 seconds [~ 528 test (66.33165829145729%) started, 268 in queue, 24 running]
Running Test ppk
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppk/command.sh
Finished swm_rna_fourwayjunction in 188 seconds [~ 529 test (66.4572864321608%) 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 density_refine in 235 seconds [~ 530 test (66.58291457286433%) 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 splice_out_H3_longer in 391 seconds [~ 531 test (66.70854271356784%) 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 103 seconds [~ 532 test (66.83417085427136%) 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 UBQ_Gp_LYX-Cterm in 275 seconds [~ 533 test (66.95979899497488%) 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 187 seconds [~ 534 test (67.08542713567839%) 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 105 seconds [~ 535 test (67.21105527638191%) 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 score_only_silence in 168 seconds [~ 536 test (67.33668341708542%) 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 symmetric_cycpep_align_and_symmetrize in 99 seconds [~ 537 test (67.46231155778895%) 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 sequence_recovery in 117 seconds [~ 538 test (67.58793969849246%) 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 centroid_from_fullatom in 131 seconds [~ 539 test (67.71356783919597%) 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 91 seconds [~ 540 test (67.8391959798995%) 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 ppk in 103 seconds [~ 541 test (67.96482412060301%) 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 genkic_bin_perturbing in 129 seconds [~ 542 test (68.09045226130654%) 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 swa_rna_gagu_13_chunk_combination_and_closure in 139 seconds [~ 543 test (68.21608040201005%) 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 ReadResfile_with_selector in 154 seconds [~ 544 test (68.34170854271356%) 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 ligand_dock_grid in 117 seconds [~ 545 test (68.46733668341709%) 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 UBQ_Gp_CYD-CYD in 216 seconds [~ 546 test (68.5929648241206%) 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 splice_out_L3_shorter in 173 seconds [~ 547 test (68.71859296482413%) 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 125 seconds [~ 548 test (68.84422110552764%) 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 simple_cycpep_predict_nmethyl in 69 seconds [~ 549 test (68.96984924623115%) started, 247 in queue, 24 running]
Running Test RBOut
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RBOut/command.sh
Finished oop_dock_design in 141 seconds [~ 550 test (69.09547738693468%) 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 backbonegridsampler_multiresidue in 109 seconds [~ 551 test (69.22110552763819%) 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 simple_dna_test in 234 seconds [~ 552 test (69.34673366834171%) 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 AnchoredPDBCreator in 223 seconds [~ 553 test (69.47236180904522%) 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 mp_mutate_relax in 95 seconds [~ 554 test (69.59798994974874%) 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 perturb_helical_bundle_z_offset in 106 seconds [~ 555 test (69.72361809045226%) 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 LayerDesign_symm in 124 seconds [~ 556 test (69.84924623115577%) 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 startfrom_file in 118 seconds [~ 557 test (69.9748743718593%) 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_epsilon in 106 seconds [~ 558 test (70.10050251256281%) 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 metalloprotein_abrelax in 174 seconds [~ 559 test (70.22613065326634%) 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 splice_out_L3_longer in 268 seconds [~ 560 test (70.35175879396985%) 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 backbonegridsampler_nstruct_mode in 147 seconds [~ 561 test (70.47738693467336%) 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 swm_rna_move_inside_helix_by_bond in 144 seconds [~ 562 test (70.60301507537689%) 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 120 seconds [~ 563 test (70.7286432160804%) 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 symmetrical_residue_selector in 78 seconds [~ 564 test (70.85427135678393%) 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 98 seconds [~ 565 test (70.97989949748744%) started, 231 in queue, 24 running]
Running Test PeptideCyclizeMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PeptideCyclizeMover/command.sh
Finished bin_perturbation in 101 seconds [~ 566 test (71.10552763819095%) 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 minimize_with_elec_dens in 159 seconds [~ 567 test (71.23115577889448%) 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 rna_motif in 67 seconds [~ 568 test (71.35678391959799%) 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 158 seconds [~ 569 test (71.48241206030151%) 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 smallmover_resselector in 94 seconds [~ 570 test (71.60804020100502%) 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 mp_range_relax in 88 seconds [~ 571 test (71.73366834170854%) started, 225 in queue, 24 running]
Running Test mf_fixbb_sc
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mf_fixbb_sc/command.sh
Finished rama_mutation_selector in 100 seconds [~ 572 test (71.85929648241206%) started, 224 in queue, 24 running]
Running Test make_rot_lib
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_rot_lib/command.sh
Finished swa_rna_gagu_18_rebuild_bulge in 125 seconds [~ 573 test (71.98492462311557%) 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 repack_with_elec_dens in 120 seconds [~ 574 test (72.1105527638191%) started, 222 in queue, 24 running]
Running Test density_denovo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_denovo/command.sh
Finished broker in 171 seconds [~ 575 test (72.23618090452261%) started, 221 in queue, 24 running]
Running Test carbohydrates
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/carbohydrates/command.sh
Finished genkic_ramaprepro_sampling in 102 seconds [~ 576 test (72.36180904522612%) 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 swa_rna_gagu_10_prepend_and_ccd_close in 134 seconds [~ 577 test (72.48743718592965%) 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 160 seconds [~ 578 test (72.61306532663316%) 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 ddG_scan in 118 seconds [~ 579 test (72.73869346733669%) 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 98 seconds [~ 580 test (72.8643216080402%) 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 symmetry_multicomponent in 181 seconds [~ 581 test (72.98994974874371%) 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 backrub in 495 seconds [~ 582 test (73.11557788944724%) 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 PeptideCyclizeMover in 108 seconds [~ 583 test (73.24120603015075%) 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 mf_fixbb_sc in 86 seconds [~ 584 test (73.36683417085428%) 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 mp_vis_emb in 50 seconds [~ 585 test (73.49246231155779%) 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 symmetric_docking in 136 seconds [~ 586 test (73.61809045226131%) 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 swm_protein_CCDmove in 138 seconds [~ 587 test (73.74371859296483%) 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 mp_score_jd2 in 50 seconds [~ 588 test (73.86934673366834%) 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 134 seconds [~ 589 test (73.99497487437186%) 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 grid_scores_features in 105 seconds [~ 590 test (74.12060301507537%) 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 min_pack_min in 210 seconds [~ 591 test (74.2462311557789%) 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 favor_native_residue in 283 seconds [~ 592 test (74.37185929648241%) 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 DARC_make_ray_files in 36 seconds [~ 593 test (74.49748743718592%) 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 84 seconds [~ 594 test (74.62311557788945%) 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 swa_rna_gagu_11_append_and_ccd_close in 116 seconds [~ 595 test (74.74874371859296%) 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 make_symmdef_file in 232 seconds [~ 596 test (74.87437185929649%) 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 rna_farfar_syn_chi_res in 157 seconds [~ 597 test (75.0%) 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_sampling_on_the_fly in 55 seconds [~ 598 test (75.12562814070351%) started, 198 in queue, 24 running]
Running Test jscore
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jscore/command.sh
Finished make_rot_lib in 152 seconds [~ 599 test (75.25125628140704%) 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 density_denovo in 137 seconds [~ 600 test (75.37688442211055%) 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 rna_denovo_base_pair_setup in 133 seconds [~ 601 test (75.50251256281408%) 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 helix_from_sequence in 103 seconds [~ 602 test (75.62814070351759%) 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 metal_setup in 109 seconds [~ 603 test (75.7537688442211%) 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 82 seconds [~ 604 test (75.87939698492463%) 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 peptiderive in 1448 seconds [~ 605 test (76.00502512562814%) 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 100 seconds [~ 606 test (76.13065326633166%) 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 carbohydrates in 175 seconds [~ 607 test (76.25628140703517%) 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 ConsensusLoopDesign in 105 seconds [~ 608 test (76.38190954773869%) 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 47 seconds [~ 609 test (76.50753768844221%) 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 jscore in 65 seconds [~ 610 test (76.63316582914572%) 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 stored_residue_subset in 86 seconds [~ 611 test (76.75879396984925%) 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 longest_continuous_polar_segment_filter in 81 seconds [~ 612 test (76.88442211055276%) 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 genkic_dihedral_copying in 89 seconds [~ 613 test (77.01005025125629%) started, 183 in queue, 24 running]
Running Test binselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/binselector/command.sh
Finished copy_rotamer_mover in 78 seconds [~ 614 test (77.1356783919598%) started, 182 in queue, 24 running]
Running Test abinitio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/abinitio/command.sh
Finished loop_creation in 100 seconds [~ 615 test (77.26130653266331%) started, 181 in queue, 24 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
Finished resource_database_locator in 102 seconds [~ 616 test (77.38693467336684%) started, 180 in queue, 24 running]
Running Test StrandHelixGeometryFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/StrandHelixGeometryFilter/command.sh
Finished broker_membrane in 76 seconds [~ 617 test (77.51256281407035%) started, 179 in queue, 24 running]
Running Test StrandCurvatureByLevels
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/StrandCurvatureByLevels/command.sh
Finished rosetta_scripts_hbond_options in 112 seconds [~ 618 test (77.63819095477388%) started, 178 in queue, 24 running]
Running Test HelixBendFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/HelixBendFilter/command.sh
Finished surface_docking in 115 seconds [~ 619 test (77.76381909547739%) 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 swa_rna_gagu_22_prepend_and_kic_close in 142 seconds [~ 620 test (77.8894472361809%) 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 classic_relax_1a19 in 179 seconds [~ 621 test (78.01507537688443%) 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 102 seconds [~ 622 test (78.14070351758794%) 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 swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide in 142 seconds [~ 623 test (78.26633165829146%) 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 hbnet_use_input_rot in 205 seconds [~ 624 test (78.39195979899498%) 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 cluster_filter in 43 seconds [~ 625 test (78.51758793969849%) 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 22 seconds [~ 626 test (78.64321608040201%) 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 density_refine_symm in 130 seconds [~ 627 test (78.76884422110552%) started, 169 in queue, 24 running]
Running Test phiselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phiselector/command.sh
Finished mp_transform_optimize in 79 seconds [~ 628 test (78.89447236180905%) 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 82 seconds [~ 629 test (79.02010050251256%) 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 antibody_H3_camelid in 697 seconds [~ 630 test (79.14572864321607%) started, 166 in queue, 24 running]
Running Test helical_bundle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle/command.sh
Finished InterfaceDdG in 112 seconds [~ 631 test (79.2713567839196%) started, 165 in queue, 24 running]
Running Test genkic_bin_setting
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_setting/command.sh
Finished symmetry_data_resource in 97 seconds [~ 632 test (79.39698492462311%) 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 gen_apo_grids in 97 seconds [~ 633 test (79.52261306532664%) 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 binselector in 79 seconds [~ 634 test (79.64824120603015%) 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 docking_ensemble_prepack in 973 seconds [~ 635 test (79.77386934673366%) started, 161 in queue, 24 running]
Running Test backbonegridsampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backbonegridsampler/command.sh
Finished zinc_homodimer_setup in 86 seconds [~ 636 test (79.89949748743719%) 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 test_computed_saxs_spectrum in 137 seconds [~ 637 test (80.0251256281407%) started, 159 in queue, 24 running]
Running Test SecondaryStructureFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SecondaryStructureFilter/command.sh
Finished set_torsion in 76 seconds [~ 638 test (80.15075376884423%) started, 158 in queue, 24 running]
Running Test OversaturatedHbondAcceptorFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/OversaturatedHbondAcceptorFilter/command.sh
Finished pocket_measure in 66 seconds [~ 639 test (80.27638190954774%) 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 StrandCurvatureByLevels in 96 seconds [~ 640 test (80.40201005025126%) started, 156 in queue, 24 running]
Running Test LoopLengthChange
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LoopLengthChange/command.sh
Finished StrandHelixGeometryFilter in 99 seconds [~ 641 test (80.52763819095478%) 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 HelixBendFilter in 99 seconds [~ 642 test (80.65326633165829%) 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 referencepose_mutateresidue in 79 seconds [~ 643 test (80.77889447236181%) started, 153 in queue, 24 running]
Running Test FilterReportAsPoseExtraScoresMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FilterReportAsPoseExtraScoresMover/command.sh
Finished rna_puzzle6_U75G76A77_on_thread1 in 96 seconds [~ 644 test (80.90452261306532%) 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 abinitio in 119 seconds [~ 645 test (81.03015075376885%) 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 phiselector in 79 seconds [~ 646 test (81.15577889447236%) started, 150 in queue, 24 running]
Running Test pwsho
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pwsho/command.sh
Finished swa_rna_gagu_12_helix_addition in 106 seconds [~ 647 test (81.28140703517587%) 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 mp_dock_setup in 74 seconds [~ 648 test (81.4070351758794%) 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 helical_bundle in 78 seconds [~ 649 test (81.53266331658291%) 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 genkic_bin_setting in 81 seconds [~ 650 test (81.65829145728644%) 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 zinc_homodimer_design in 181 seconds [~ 651 test (81.78391959798995%) started, 145 in queue, 24 running]
Finished recces_turner in 113 seconds [~ 651 test (81.78391959798995%) started, 145 in queue, 23 running]
Running Test PeptideStubMover_prependRepeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PeptideStubMover_prependRepeat/command.sh
Running Test ModifyVariantTypeMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ModifyVariantTypeMover/command.sh
Finished binselector_probins in 77 seconds [~ 653 test (82.03517587939699%) started, 143 in queue, 24 running]
Running Test InterfaceAnalyzer_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_prepack/command.sh
Finished backbonegridsampler in 78 seconds [~ 654 test (82.1608040201005%) started, 142 in queue, 24 running]
Running Test FlipChirality
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FlipChirality/command.sh
Finished features_pdb in 107 seconds [~ 655 test (82.28643216080403%) started, 141 in queue, 24 running]
Running Test AddConstraintsToCurrentConformationMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AddConstraintsToCurrentConformationMover/command.sh
Finished mp_interface_statistics in 47 seconds [~ 656 test (82.41206030150754%) started, 140 in queue, 24 running]
Running Test vancomycin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/vancomycin/command.sh
Finished cst_info in 99 seconds [~ 657 test (82.53768844221105%) started, 139 in queue, 24 running]
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 mp_dock_prepack in 49 seconds [~ 658 test (82.66331658291458%) started, 138 in queue, 24 running]
Running Test silent2frag
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/silent2frag/command.sh
Finished pwsho in 64 seconds [~ 659 test (82.78894472361809%) 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 add_job_pair_data in 95 seconds [~ 660 test (82.91457286432161%) 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 OversaturatedHbondAcceptorFilter in 94 seconds [~ 661 test (83.04020100502512%) 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 InterfaceAnalyzer_resfile in 89 seconds [~ 662 test (83.16582914572864%) 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 SecondaryStructureFilter in 96 seconds [~ 663 test (83.29145728643216%) 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 InterfaceAnalyzer_bothpack in 90 seconds [~ 664 test (83.41708542713567%) 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 LoopLengthChange in 94 seconds [~ 665 test (83.5427135678392%) started, 131 in queue, 24 running]
Running Test r_pdb2top
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/r_pdb2top/command.sh
Finished MutateResidue_selector in 96 seconds [~ 666 test (83.66834170854271%) started, 130 in queue, 24 running]
Running Test pepspec_anchor_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pepspec_anchor_dock/command.sh
Finished FilterReportAsPoseExtraScoresMover in 94 seconds [~ 667 test (83.79396984924622%) 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 unfolded_state_energy_calc in 84 seconds [~ 668 test (83.91959798994975%) started, 128 in queue, 24 running]
Running Test fragment_picker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fragment_picker/command.sh
Finished silent2frag in 26 seconds [~ 669 test (84.04522613065326%) started, 127 in queue, 24 running]
Running Test phosphonate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phosphonate/command.sh
Finished seed_ensemble_JD2_JI in 474 seconds [~ 670 test (84.17085427135679%) started, 126 in queue, 24 running]
Finished hbondstoresidue_selector in 78 seconds [~ 670 test (84.17085427135679%) started, 126 in queue, 23 running]
Running Test metalloprotein_broker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metalloprotein_broker/command.sh
Running Test include_cc_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/include_cc_check/command.sh
Finished include_cc_check in 2 seconds [~ 672 test (84.42211055276383%) 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 ModifyVariantTypeMover in 77 seconds [~ 673 test (84.54773869346734%) 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 r_pdb2top in 24 seconds [~ 674 test (84.67336683417085%) 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 genkic_bin_sampling in 81 seconds [~ 675 test (84.79899497487438%) started, 121 in queue, 24 running]
Running Test InterfaceAnalyzer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer/command.sh
Finished real_virt_mover in 101 seconds [~ 676 test (84.92462311557789%) 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 site_constraint in 37 seconds [~ 677 test (85.05025125628141%) 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 PeptideStubMover_prependRepeat in 93 seconds [~ 678 test (85.17587939698493%) 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 InterfaceAnalyzer_prepack in 80 seconds [~ 679 test (85.30150753768844%) 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 fragment_picker in 42 seconds [~ 680 test (85.42713567839196%) 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 metalloprotein_broker in 41 seconds [~ 681 test (85.55276381909547%) 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 pepspec_anchor_dock in 60 seconds [~ 682 test (85.678391959799%) 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 FlipChirality in 97 seconds [~ 683 test (85.80402010050251%) 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 UBQ_E2_thioester_two_ubiquitins in 255 seconds [~ 684 test (85.92964824120602%) started, 112 in queue, 24 running]
Finished swa_rna_gagu_03_append_to_silent in 81 seconds [~ 684 test (85.92964824120602%) started, 112 in queue, 23 running]
Finished antibody_numbering_converter in 65 seconds [~ 684 test (85.92964824120602%) started, 112 in queue, 22 running]
Running Test rna_helix
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_helix/command.sh
Running Test rna_denovo_grid_vdw
Running Test hotspot_stub_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_grid_vdw/command.sh
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hotspot_stub_constraints/command.sh
Finished AddConstraintsToCurrentConformationMover in 94 seconds [~ 687 test (86.30653266331659%) 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 phosphonate in 57 seconds [~ 688 test (86.4321608040201%) 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 identify_cdr_clusters in 63 seconds [~ 689 test (86.55778894472361%) started, 107 in queue, 24 running]
Running Test ProQ
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ProQ/command.sh
Finished assemble_domains_jd2 in 88 seconds [~ 690 test (86.68341708542714%) 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 mpi_multistate_design in 92 seconds [~ 691 test (86.80904522613065%) 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 swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump in 62 seconds [~ 692 test (86.93467336683418%) 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 rb_recces in 99 seconds [~ 693 test (87.06030150753769%) started, 103 in queue, 24 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
Finished InterfaceAnalyzer_tracer in 69 seconds [~ 694 test (87.1859296482412%) started, 102 in queue, 24 running]
Running Test sequence_tolerance
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_tolerance/command.sh
Finished InterfaceAnalyzer_allscores in 69 seconds [~ 695 test (87.31155778894473%) 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 62 seconds [~ 696 test (87.43718592964824%) 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_06_append_to_3primeterminus in 65 seconds [~ 697 test (87.56281407035176%) 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_17_append_floating_base in 73 seconds [~ 698 test (87.68844221105527%) 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 swa_rna_gagu_05_prepend_to_5primeterminus in 62 seconds [~ 699 test (87.8140703517588%) 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 glycan_clash_check in 46 seconds [~ 700 test (87.93969849246231%) started, 96 in queue, 24 running]
Running Test extract_atomtree_diffs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/extract_atomtree_diffs/command.sh
Finished geometric_solvation in 47 seconds [~ 701 test (88.06532663316582%) started, 95 in queue, 24 running]
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 53 seconds [~ 702 test (88.19095477386935%) 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 docking_prepack in 99 seconds [~ 703 test (88.31658291457286%) 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_02_prepend in 62 seconds [~ 704 test (88.44221105527639%) 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 rna_denovo_grid_vdw in 62 seconds [~ 705 test (88.5678391959799%) started, 91 in queue, 24 running]
Running Test shobuns
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/shobuns/command.sh
Finished vancomycin in 148 seconds [~ 706 test (88.69346733668341%) 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 swa_rna_gagu_01_append in 66 seconds [~ 707 test (88.81909547738694%) started, 89 in queue, 24 running]
Finished hotspot_stub_constraints in 66 seconds [~ 707 test (88.81909547738694%) started, 89 in queue, 23 running]
Running Test rna_minimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_minimize/command.sh
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 ProQ in 60 seconds [~ 709 test (89.07035175879398%) 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 rna_helix in 77 seconds [~ 710 test (89.19597989949749%) 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 20 seconds [~ 711 test (89.321608040201%) 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 fragmentpicker_integration_demo in 39 seconds [~ 712 test (89.44723618090453%) 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_20_append_floating_base_by_jump in 62 seconds [~ 713 test (89.57286432160804%) 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_19_prepend_floating_base_by_jump in 60 seconds [~ 714 test (89.69849246231156%) started, 82 in queue, 24 running]
Running Test ig_dump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ig_dump/command.sh
Finished mp_transform in 43 seconds [~ 715 test (89.82412060301507%) started, 81 in queue, 24 running]
Running Test erraser_minimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/erraser_minimize/command.sh
Finished swa_rna_gagu_07_prepend_dinucleotide in 61 seconds [~ 716 test (89.94974874371859%) 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 fold_and_dock in 46 seconds [~ 717 test (90.07537688442211%) 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 sequence_tolerance in 67 seconds [~ 718 test (90.20100502512562%) 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 swm_rna_move_align_dock in 77 seconds [~ 719 test (90.32663316582915%) 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 extract_atomtree_diffs in 54 seconds [~ 720 test (90.45226130653266%) 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 shobuns in 43 seconds [~ 721 test (90.57788944723617%) 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 orbitals in 69 seconds [~ 722 test (90.7035175879397%) 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 swm_protein_preminimize in 54 seconds [~ 723 test (90.82914572864321%) 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_denovo_bps_helix_ends in 43 seconds [~ 724 test (90.95477386934674%) started, 72 in queue, 24 running]
Running Test distances
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/distances/command.sh
Finished rna_ribosome_tether in 50 seconds [~ 725 test (91.08040201005025%) 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 46 seconds [~ 726 test (91.20603015075378%) 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 89 seconds [~ 727 test (91.33165829145729%) 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 75 seconds [~ 728 test (91.4572864321608%) 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 jrelax in 43 seconds [~ 729 test (91.58291457286433%) started, 67 in queue, 24 running]
Running Test pH_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pH_mode/command.sh
Finished angle_recovery_stats in 24 seconds [~ 730 test (91.70854271356784%) started, 66 in queue, 24 running]
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 [~ 731 test (91.83417085427136%) 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 per_residue_energies in 50 seconds [~ 732 test (91.95979899497488%) started, 64 in queue, 24 running]
Running Test docking_local_refine_min
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_local_refine_min/command.sh
Finished ig_dump in 51 seconds [~ 733 test (92.08542713567839%) started, 63 in queue, 24 running]
Running Test sweep_respair_energies
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sweep_respair_energies/command.sh
grep: full_minimize_temp_1.out: No such file or directory
Finished erraser_minimize in 51 seconds [~ 734 test (92.21105527638191%) 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 density_tools in 48 seconds [~ 735 test (92.33668341708542%) 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 swm_protein_from_scratch in 82 seconds [~ 736 test (92.46231155778895%) 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 c-term_conjugation in 44 seconds [~ 737 test (92.58793969849246%) 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 78 seconds [~ 738 test (92.71356783919597%) 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 25 seconds [~ 739 test (92.8391959798995%) 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 match_1c2t in 64 seconds [~ 740 test (92.96482412060301%) started, 56 in queue, 24 running]
Running Test contactMap
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/contactMap/command.sh
Finished InterfaceAnalyzer in 186 seconds [~ 741 test (93.09045226130654%) started, 55 in queue, 24 running]
Running Test constel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/constel/command.sh
Finished gen_lig_grids in 49 seconds [~ 742 test (93.21608040201005%) 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 swa_rna_loop_sampler in 52 seconds [~ 743 test (93.34170854271356%) started, 53 in queue, 24 running]
Running Test RescorePDDF
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RescorePDDF/command.sh
Finished distances in 48 seconds [~ 744 test (93.46733668341709%) started, 52 in queue, 24 running]
Running Test template_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/template_features/command.sh
Finished cs_rosetta_rna in 45 seconds [~ 745 test (93.5929648241206%) 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 mg_modeler in 52 seconds [~ 746 test (93.71859296482413%) started, 50 in queue, 24 running]
Finished swa_rna_gagu_04_clustering in 20 seconds [~ 746 test (93.71859296482413%) started, 50 in queue, 23 running]
Running Test motif_extraction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/motif_extraction/command.sh
Running Test cstfile_to_theozyme_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cstfile_to_theozyme_pdb/command.sh
Finished swm_rna_move_two_strands in 47 seconds [~ 748 test (93.96984924623115%) started, 48 in queue, 24 running]
Running Test rna_screen_phosphates
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_screen_phosphates/command.sh
Finished select_best_unique_ligand_poses in 25 seconds [~ 749 test (94.09547738693468%) started, 47 in queue, 24 running]
Running Test rna_score
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_score/command.sh
Finished pH_mode in 39 seconds [~ 750 test (94.22110552763819%) 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 rotamer_recovery_compare_two_structures in 45 seconds [~ 751 test (94.34673366834171%) started, 45 in queue, 24 running]
Finished sweep_respair_energies in 33 seconds [~ 751 test (94.34673366834171%) started, 45 in queue, 23 running]
Running Test fit_helixparams_rms
Running Test cluster_calibur
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams_rms/command.sh
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster_calibur/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 [~ 753 test (94.59798994974874%) started, 43 in queue, 24 running]
Running Test DARC_shapeonly
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_shapeonly/command.sh
Finished contactMap in 25 seconds [~ 754 test (94.72361809045226%) 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 fix_alignment_to_match_pdb in 47 seconds [~ 755 test (94.84924623115577%) 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 mp_loadtime in 33 seconds [~ 756 test (94.9748743718593%) 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 template_features in 24 seconds [~ 757 test (95.10050251256281%) 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 docking_local_refine_min in 53 seconds [~ 758 test (95.22613065326634%) 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 26 seconds [~ 759 test (95.35175879396985%) 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 46 seconds [~ 760 test (95.47738693467336%) 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 motif_extraction in 33 seconds [~ 761 test (95.60301507537689%) 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 mg_modeler_lores in 49 seconds [~ 762 test (95.7286432160804%) 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
Please install the sqlite3 command line application to correctly run this test.
Finished database_jd2_io in 99 seconds [~ 763 test (95.85427135678393%) started, 33 in queue, 24 running]
Running Test DARC_electrostatics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_electrostatics/command.sh
Please install the sqlite3 command line application to correctly run this test.
Finished database_jd2_compact_io in 98 seconds [~ 764 test (95.97989949748744%) started, 32 in queue, 24 running]
Running Test rna_suitename
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_suitename/command.sh
Finished DARC_shapeonly in 23 seconds [~ 765 test (96.10552763819095%) started, 31 in queue, 24 running]
Running Test rna_add_WC_stats
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_add_WC_stats/command.sh
Finished rna_minimize_6D_loop_close in 20 seconds [~ 766 test (96.23115577889448%) started, 30 in queue, 24 running]
Running Test rings
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rings/command.sh
Finished measure_lcaa_radii in 50 seconds [~ 767 test (96.35678391959799%) 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 39 seconds [~ 768 test (96.48241206030151%) started, 28 in queue, 24 running]
Running Test mp_span_from_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_span_from_pdb/command.sh
Finished rna_screen_phosphates in 36 seconds [~ 769 test (96.60804020100502%) started, 27 in queue, 24 running]
Running Test make_exemplar
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_exemplar/command.sh
Finished constel in 50 seconds [~ 770 test (96.73366834170854%) started, 26 in queue, 24 running]
Running Test loop_hash
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_hash/command.sh
Finished noe_assignment in 40 seconds [~ 771 test (96.85929648241206%) started, 25 in queue, 24 running]
Running Test fit_helixparams_a3b
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams_a3b/command.sh
Finished report_hbonds_for_plugin in 22 seconds [~ 772 test (96.98492462311557%) started, 24 in queue, 24 running]
Running Test code_template_tests_src
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_src/command.sh
Finished fit_helixparams_rms in 28 seconds [~ 773 test (97.1105527638191%) started, 23 in queue, 24 running]
Running Test calculate_sasa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/calculate_sasa/command.sh
Finished nucleobase_sample_around in 33 seconds [~ 774 test (97.23618090452261%) 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
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
Finished code_template_tests_src in 1 seconds [~ 775 test (97.36180904522612%) 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
Finished test_idealize in 27 seconds [~ 776 test (97.48743718592965%) started, 20 in queue, 24 running]
Running Test rna_cluster
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_cluster/command.sh
Finished buried_unsat_kinemage in 47 seconds [~ 777 test (97.61306532663316%) started, 19 in queue, 24 running]
Running Test r_rmsf
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/r_rmsf/command.sh
Finished per_residue_sc_sasa in 22 seconds [~ 778 test (97.73869346733669%) 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 minimize_6Dloopclose in 20 seconds [~ 779 test (97.8643216080402%) started, 17 in queue, 24 running]
Running Test non-canonical_connectivities
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/non-canonical_connectivities/command.sh
Finished rna_score in 43 seconds [~ 780 test (97.98994974874371%) started, 16 in queue, 24 running]
Finished mp_span_from_pdb in 11 seconds [~ 780 test (97.98994974874371%) started, 16 in queue, 23 running]
Running Test fit_helixparams
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams/command.sh
Running Test combine_silent
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/combine_silent/command.sh
Finished loop_hash in 11 seconds [~ 782 test (98.24120603015075%) started, 14 in queue, 24 running]
Running Test BuildPeptide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/BuildPeptide/command.sh
Finished combine_silent in 5 seconds [~ 783 test (98.36683417085428%) started, 13 in queue, 24 running]
Running Test score_aln
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score_aln/command.sh
Finished rna_add_WC_stats in 19 seconds [~ 784 test (98.49246231155779%) started, 12 in queue, 24 running]
Finished fit_helixparams_a3b in 15 seconds [~ 784 test (98.49246231155779%) started, 12 in queue, 23 running]
Running Test rosetta_scripts_info
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_info/command.sh
Running Test mp_quick_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_quick_relax/command.sh
Finished mp_quick_relax in 0 seconds [~ 786 test (98.74371859296483%) started, 10 in queue, 24 running]
Running Test hierarchical_clustering
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hierarchical_clustering/command.sh
Finished rna_suitename in 20 seconds [~ 787 test (98.86934673366834%) started, 9 in queue, 24 running]
Running Test features_scientific_benchmark
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_scientific_benchmark/command.sh
Finished score_aln in 1 seconds [~ 788 test (98.99497487437186%) started, 8 in queue, 24 running]
Finished features_scientific_benchmark in 0 seconds [~ 788 test (98.99497487437186%) started, 8 in queue, 23 running]
Running Test features_postgres
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_postgres/command.sh
Running Test extract_pdbs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/extract_pdbs/command.sh
Finished features_postgres in 0 seconds [~ 790 test (99.2462311557789%) started, 6 in queue, 24 running]
Finished oop_create in 31 seconds [~ 791 test (99.37185929648241%) started, 5 in queue, 24 running]
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 centroid_disulfide_scores in 22 seconds [~ 792 test (99.49748743718592%) started, 4 in queue, 24 running]
Finished code_template_tests_unit in 0 seconds [~ 792 test (99.49748743718592%) started, 4 in queue, 23 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
Finished central_class_modification in 0 seconds [~ 794 test (99.74874371859296%) started, 2 in queue, 24 running]
Running Test Werror_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/Werror_check/command.sh
Checking the status of the -Werror option in the Scons build settings:
PASS
Checking the status of the -Werror option in the CMake build settings:
PASS
Finished code_template_tests_app in 0 seconds [~ 795 test (99.87437185929649%) started, 1 in queue, 24 running]
Finished Werror_check in 0 seconds [~ 795 test (99.87437185929649%) started, 1 in queue, 23 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 RescoreSAXS in 0 seconds [~ 796 test (100.0%) started, 0 in queue, 23 running]
Finished HOW_TO_MAKE_TESTS in 0 seconds [~ 796 test (100.0%) started, 0 in queue, 22 running]
Finished hierarchical_clustering in 2 seconds [~ 796 test (100.0%) started, 0 in queue, 21 running]
Finished ralford_dump_rotamers in 20 seconds [~ 796 test (100.0%) started, 0 in queue, 20 running]
Finished extract_pdbs in 1 seconds [~ 796 test (100.0%) started, 0 in queue, 19 running]
Finished crossaln in 1 seconds [~ 796 test (100.0%) started, 0 in queue, 18 running]
Finished ld_converter in 31 seconds [~ 796 test (100.0%) started, 0 in queue, 17 running]
Finished DARC_electrostatics in 22 seconds [~ 796 test (100.0%) started, 0 in queue, 16 running]
Finished calculate_sasa in 18 seconds [~ 796 test (100.0%) started, 0 in queue, 15 running]
Finished fit_helixparams in 10 seconds [~ 796 test (100.0%) started, 0 in queue, 14 running]
Finished test_d_l_readin in 18 seconds [~ 796 test (100.0%) started, 0 in queue, 13 running]
Finished r_rmsf in 16 seconds [~ 796 test (100.0%) started, 0 in queue, 12 running]
Finished rna_farfar_noncanonical_hairpin in 283 seconds [~ 796 test (100.0%) started, 0 in queue, 11 running]
Finished rna_cluster in 18 seconds [~ 796 test (100.0%) started, 0 in queue, 10 running]
Finished number_of_residuetypes in 15 seconds [~ 796 test (100.0%) started, 0 in queue, 9 running]
Finished rings in 25 seconds [~ 796 test (100.0%) started, 0 in queue, 8 running]
Finished CCD_loop_closure in 23 seconds [~ 796 test (100.0%) started, 0 in queue, 7 running]
Finished BuildPeptide in 14 seconds [~ 796 test (100.0%) started, 0 in queue, 6 running]
Finished make_exemplar in 28 seconds [~ 796 test (100.0%) started, 0 in queue, 5 running]
Finished non-canonical_connectivities in 28 seconds [~ 796 test (100.0%) started, 0 in queue, 4 running]
Finished rosetta_scripts_info in 23 seconds [~ 796 test (100.0%) started, 0 in queue, 3 running]
Finished features_database_schema in 52 seconds [~ 796 test (100.0%) started, 0 in queue, 2 running]
Finished pna in 180 seconds [~ 796 test (100.0%) started, 0 in queue, 1 running]
Finished ncaa_fixbb in 511 seconds [~ 796 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
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"KIC_with_fragments": {
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"N-terminal_acetylation": {
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"OversaturatedHbondAcceptorFilter": {
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"ProQ": {
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"RBOut": {
"log": "",
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"ReadResfile_with_selector": {
"log": "",
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"RescorePDDF": {
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"RescoreSAXS": {
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"ResidueDisorder": {
"log": "",
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"RunSimpleMetric_b_factor_test": {
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"SID_ERMS_prediction": {
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"SID_rescore": {
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"SnugDock": {
"log": "",
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"StrandCurvatureByLevels": {
"log": "",
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"StrandHelixGeometryFilter": {
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"ThreadingInputter": {
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"TryDisulfPermutations": {
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"assemble_domains_jd2": {
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"broker": {
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"burial_measure_centroid": {
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"state": "passed"
},
"buried_area_filter": {
"log": "",
"state": "passed"
},
"buried_unsat_kinemage": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design": {
"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"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"
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"ccd_ends_graft_mover_rs": {
"log": "",
"state": "passed"
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"central_class_modification": {
"log": "",
"state": "passed"
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"centroid_disulfide_scores": {
"log": "",
"state": "passed"
},
"centroid_from_fullatom": {
"log": "",
"state": "passed"
},
"cl_complex_rescore": {
"log": "",
"state": "passed"
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"classic_relax_1a19": {
"log": "",
"state": "passed"
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"cleanAlignment": {
"log": "",
"state": "passed"
},
"cluster": {
"log": "",
"state": "passed"
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"cluster_alns": {
"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"cmaes_minimizer": {
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"log": "",
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"code_template_tests_app": {
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"log": "",
"state": "passed"
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"code_template_tests_src": {
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"state": "passed"
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"state": "passed"
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"log": "",
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"composition_energy_layers": {
"log": "",
"state": "passed"
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"state": "passed"
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"log": "",
"state": "passed"
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"contactMap": {
"log": "",
"state": "passed"
},
"control_flow_rs": {
"log": "",
"state": "passed"
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"copy_rotamer_mover": {
"log": "",
"state": "passed"
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"state": "passed"
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"coupled_moves": {
"log": "",
"state": "passed"
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"crankshaft_flip": {
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"state": "passed"
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"state": "passed"
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"log": "",
"state": "passed"
},
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"state": "passed"
},
"crosslinkermover_square_planar": {
"log": "",
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},
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"log": "",
"state": "passed"
},
"crosslinkermover_square_pyramidal": {
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},
"crosslinkermover_tetrahedral_metal": {
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},
"crosslinkermover_tetrahedral_metal_asp": {
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},
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},
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"state": "passed"
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},
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},
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"crosslinkermover_trigonal_pyramidal": {
"log": "",
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},
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"log": "",
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"state": "passed"
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"state": "passed"
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"cyclization": {
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},
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"state": "passed"
},
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"log": "",
"state": "passed"
},
"database_jd2_io": {
"log": "",
"state": "passed"
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"state": "passed"
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"ddG_of_mutation": {
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"state": "passed"
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"state": "passed"
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"ddG_sym": {
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"state": "passed"
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"density_denovo": {
"log": "",
"state": "passed"
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"density_refine": {
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"density_refine_symm": {
"log": "",
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"density_tools": {
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"design_glycans": {
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"state": "passed"
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"disulfidize_beta_cys": {
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"state": "passed"
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"state": "passed"
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"dock_glycans": {
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"state": "passed"
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"log": "",
"state": "passed"
},
"docking_distance_constraints": {
"log": "",
"state": "passed"
},
"docking_ensemble": {
"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
"docking_low_res": {
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"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
"state": "passed"
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"log": "",
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"genkic_bin_setting": {
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"geometric_solvation": {
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"glycan_anomers": {
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"glycan_clash_check": {
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"glycan_sequon_scanner": {
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"glycan_tree_relax": {
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"glycomutagenesis": {
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"glycopeptidedocking": {
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"grid_scores_features": {
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"hbnet": {
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"homodimer_fnd_ref2015_memb": {
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"jd2test_PDBIO": {
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"jd2test_PDBin_mmCIFout_extra_data_separate": {
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"jd2test_mmCIFIO": {
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"jd2test_mmCIFin_PDBout": {
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"kinemage_grid_output": {
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"kinematic_looprelax": {
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"ld_converter": {
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"ligand_database_io": {
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"ligand_dock_7cpa": {
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"ligand_dock_cholesterol": {
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"ligand_dock_ensemble": {
"log": "\n\nLogFile log\n******** (C) Copyright Rosetta Commons Member Institutions. ***************\n* Use of Rosetta for commercial purposes may require purchase of a license. *\n******** See LICENSE.md or email license@uw.edu for more details. **********\ncore.init: Rosetta extras: []\ncore.init: command: ROSETTA/source/bin/rosetta_scripts.default.linuxgccaddsan -in:path:database_cache_dir ROSETTA/.database-binaries/ubuntugccaddsan @flags -database ROSETTA/database -testing:INTEGRATION_TEST\nbasic.random.init_random_generator: Constant seed mode, seed=1111111 seed_offset=0 real_seed=1111111\nbasic.random.init_random_generator: RandomGenerator:init: Normal mode, seed=1111111 RG_type=mt19937\nprotocols.jd2.PDBJobInputter: Instantiate PDBJobInputter\nprotocols.jd2.PDBJobInputter: PDBJobInputter::fill_jobs\nprotocols.jd2.PDBJobInputter: pushed inputs/girk_ligands.pdb nstruct index 1\nprotocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ... \nprotocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job\nprotocols.jd2.PDBJobInputter: filling pose from PDB inputs/girk_ligands.pdb\ncore.import_pose.import_pose: File 'inputs/girk_ligands.pdb' automatically determined to be of type PDB\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_ligands.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_ligands.pdb. Best match rsd_type: GLN\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_ligands.pdb. Best match rsd_type: LEU\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_ligands.pdb. Best match rsd_type: ILE\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_ligands.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_ligands.pdb. Best match rsd_type: GLN\ncore.conformation.Conformation: Found disulfide between residues 80 112\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo)\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.scoring.etable: Starting energy table calculation\ncore.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well\ncore.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6)\ncore.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6)\ncore.scoring.etable: Finished calculating energy tables.\nbasic.io.database: Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBPoly1D.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBFadeIntervals.csv\nbasic.io.database: Database file opened: scoring/score_functions/hbonds/score12_params/HBEval.csv\nbasic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA\nbasic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_n\nbasic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_pp\nbasic.io.database: Database file opened: scoring/score_functions/rama/Rama_smooth_dyn.dat_ss_6.4\nbasic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score\ncore.pack.rotamers.SingleLigandRotamerLibrary: Read in 180 rotamers from inputs/00B_conformers.pdb !\ncore.pack.rotamers.SingleLigandRotamerLibrary: Read in 917 rotamers from inputs/00C_conformers.pdb !\ncore.pack.rotamers.SingleLigandRotamerLibrary: Read in 548 rotamers from inputs/00D_conformers.pdb !\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 3169 rotamers at 1297 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLZZZ, best_energy: 18754.3\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.554 chino= 2 position: 263 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.483 chino= 2 position: 267 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.852 chino= 3 position: 299 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.346 chino= 2 position: 447 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 131.770 chino= 2 position: 502 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.244 chino= 2 position: 552 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.377 chino= 3 position: 1019 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 174.843 chino= 2 position: 1071 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.370 chino= 2 position: 1113 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.703 chino= 2 position: 1212 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.925 chino= 2 position: 1215 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER\nprotocols.rosetta_scripts.RosettaScriptsParser: dock_design_filename=ligand_dock.xml\nprotocols.rosetta_scripts.RosettaScriptsParser: Validating input script...\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: Generating XML Schema for rosetta_scripts...\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: ...done\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: Initializing schema validator...\nprotocols.rosetta_scripts.RosettaScriptsSchemaValidator: ...done\nprotocols.rosetta_scripts.RosettaScriptsParser: ...done\nprotocols.rosetta_scripts.RosettaScriptsParser: Parsed script:\n<ROSETTASCRIPTS>\n\t<SCOREFXNS>\n\t\t<ScoreFunction name=\"ligand_soft_rep\" weights=\"ligand_soft_rep\">\n\t\t\t<Reweight scoretype=\"fa_elec\" weight=\"0.42\"/>\n\t\t\t<Reweight scoretype=\"hbond_bb_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"hbond_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"rama\" weight=\"0.2\"/>\n\t\t</ScoreFunction>\n\t\t<ScoreFunction name=\"hard_rep\" weights=\"ligand\">\n\t\t\t<Reweight scoretype=\"fa_intra_rep\" weight=\"0.004\"/>\n\t\t\t<Reweight scoretype=\"fa_elec\" weight=\"0.42\"/>\n\t\t\t<Reweight scoretype=\"hbond_bb_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"hbond_sc\" weight=\"1.3\"/>\n\t\t\t<Reweight scoretype=\"rama\" weight=\"0.2\"/>\n\t\t</ScoreFunction>\n\t</SCOREFXNS>\n\t<LIGAND_AREAS>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"B\" cutoff=\"6.0\" minimize_ligand=\"10\" name=\"dock_sc_B\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"C\" cutoff=\"6.0\" minimize_ligand=\"10\" name=\"dock_sc_C\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"D\" cutoff=\"6.0\" minimize_ligand=\"10\" name=\"dock_sc_D\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"B\" cutoff=\"6.0\" name=\"final_sc_B\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"C\" cutoff=\"6.0\" name=\"final_sc_C\"/>\n\t\t<LigandArea add_nbr_radius=\"true\" all_atom_mode=\"true\" chain=\"D\" cutoff=\"6.0\" name=\"final_sc_D\"/>\n\t\t<LigandArea Calpha_restraints=\"0.3\" add_nbr_radius=\"false\" all_atom_mode=\"true\" chain=\"B\" cutoff=\"7.0\" name=\"final_bb_B\"/>\n\t\t<LigandArea Calpha_restraints=\"0.3\" add_nbr_radius=\"false\" all_atom_mode=\"true\" chain=\"C\" cutoff=\"7.0\" name=\"final_bb_C\"/>\n\t\t<LigandArea Calpha_restraints=\"0.3\" add_nbr_radius=\"false\" all_atom_mode=\"true\" chain=\"D\" cutoff=\"7.0\" name=\"final_bb_D\"/>\n\t</LIGAND_AREAS>\n\t<INTERFACE_BUILDERS>\n\t\t<InterfaceBuilder ligand_areas=\"dock_sc_B,dock_sc_C,dock_sc_D\" name=\"side_chain_for_docking\"/>\n\t\t<InterfaceBuilder ligand_areas=\"final_sc_B,final_sc_C,final_sc_D\" name=\"side_chain_for_final\"/>\n\t\t<InterfaceBuilder extension_window=\"3\" ligand_areas=\"final_bb_B,final_bb_C,final_bb_D\" name=\"backbone\"/>\n\t</INTERFACE_BUILDERS>\n\t<MOVEMAP_BUILDERS>\n\t\t<MoveMapBuilder minimize_water=\"true\" name=\"docking\" sc_interface=\"side_chain_for_docking\"/>\n\t\t<MoveMapBuilder bb_interface=\"backbone\" minimize_water=\"true\" name=\"final\" sc_interface=\"side_chain_for_final\"/>\n\t</MOVEMAP_BUILDERS>\n\t<SCORINGGRIDS width=\"35\">\n\t\t<ClassicGrid atr=\"-1.0\" grid_name=\"classic\" rep=\"0.5\" weight=\"1.0\"/>\n\t</SCORINGGRIDS>\n\t<MOVERS>\n\t\t<TransformEnsemble angle=\"50\" box_size=\"5.0\" chains=\"B,C,D\" cycles=\"500\" ensemble_proteins=\"ensemble.txt\" initial_perturb=\"0.0\" move_distance=\"1.0\" name=\"transform_ensemble\" repeats=\"1\" temperature=\"5\" use_conformers=\"true\"/>\n\t\t<HighResEnsemble chains=\"B,C,D\" cycles=\"6\" final_move=\"final\" final_score=\"hard_rep\" movemap_builder=\"docking\" name=\"high_res_ensemble\" repack_every_Nth=\"3\" rosetta=\"false\" scorefxn=\"ligand_soft_rep\"/>\n\t</MOVERS>\n\t<PROTOCOLS>\n\t\t<Add mover_name=\"transform_ensemble\"/>\n\t\t<Add mover_name=\"high_res_ensemble\"/>\n\t</PROTOCOLS>\n</ROSETTASCRIPTS>\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.scoring.etable: Using alternate parameters: LJ_RADIUS_SOFT in Etable construction.\ncore.scoring.etable: Starting energy table calculation\ncore.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well\ncore.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6)\ncore.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6)\ncore.scoring.etable: Finished calculating energy tables.\nbasic.io.database: Database file opened: scoring/score_functions/InterchainPotential/interchain_env_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/InterchainPotential/interchain_pair_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/env_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cbeta_den.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/pair_log.txt\nbasic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cenpack_log.txt\nprotocols.jd2.parser.ScoreFunctionLoader: defined score function \"ligand_soft_rep\" with weights \"ligand_soft_rep\"\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight fa_elec to 0.42\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight hbond_bb_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight hbond_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting ligand_soft_rep weight rama to 0.2\nprotocols.jd2.parser.ScoreFunctionLoader: defined score function \"hard_rep\" with weights \"ligand\"\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight fa_intra_rep to 0.004\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight fa_elec to 0.42\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight hbond_bb_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight hbond_sc to 1.3\nprotocols.jd2.parser.ScoreFunctionLoader: setting hard_rep weight rama to 0.2\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_2.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_2.pdb. Best match rsd_type: GLN\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_2.pdb. Best match rsd_type: LEU\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_2.pdb. Best match rsd_type: ILE\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_2.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_2.pdb. Best match rsd_type: GLN\ncore.conformation.Conformation: Found disulfide between residues 80 112\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo)\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 3166 rotamers at 1294 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLL, best_energy: -2294.15\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.554 chino= 2 position: 263 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.483 chino= 2 position: 267 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.148 chino= 3 position: 299 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.346 chino= 2 position: 447 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.770 chino= 2 position: 502 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.244 chino= 2 position: 552 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 61.623 chino= 3 position: 1019 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.157 chino= 2 position: 1071 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.370 chino= 2 position: 1113 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.297 chino= 2 position: 1212 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 165.925 chino= 2 position: 1215 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 324 in file inputs/girk_3.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 325 in file inputs/girk_3.pdb. Best match rsd_type: GLN\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 647 in file inputs/girk_3.pdb. Best match rsd_type: LEU\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 648 in file inputs/girk_3.pdb. Best match rsd_type: ILE\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 1 atoms at position 971 in file inputs/girk_3.pdb. Best match rsd_type: ARG\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] discarding 3 atoms at position 972 in file inputs/girk_3.pdb. Best match rsd_type: GLN\ncore.conformation.Conformation: Found disulfide between residues 80 112\ncore.conformation.Conformation: Found disulfide between residues 404 436\ncore.conformation.Conformation: Found disulfide between residues 727 759\ncore.conformation.Conformation: Found disulfide between residues 1051 1083\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 324 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 325 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 647 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 648 atom 3H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 971 atom OXT (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 1H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 2H (trying to store temperature in PDBInfo)\ncore.io.pose_from_sfr.PoseFromSFRBuilder: [ WARNING ] can't find pose atom for file-residue 972 atom 3H (trying to store temperature in PDBInfo)\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION: pre_talaris_2013_standard.wts\ncore.scoring.ScoreFunctionFactory: SCOREFUNCTION PATCH: score12\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.pack_rotamers: built 3166 rotamers at 1294 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: IQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLLIQRYVRKDGKCNVHHGNVRETYRYLTDIFTTLVDLKWRFNLLIFVMVYTVTWLFFGMIWWLIAYIRGDMDHIEDPSWTPCVTNLNGFVSAFLFSIETETTIGYGYRVITDKCPEGIILLLIQSVLGSIVNAFMVGCMFVKISQPKKRAETLVFSTHAVISMRDGKLCLMFRVGDLRNSHIVEASIRAKLIKSKQTSEGEFIPLNQTDINVGYYTGDDRLFLVSPLIISHEINQQSPFWEISKAQLPKEELEIVVILEGMVEATGMTCQARSSYITSEILWGYRFTPVLTLEDGFYEVDYNSFHETYETSTPSLSAKELAELASRQRFVDKNGRCNVQHGNLGSETSRYLSDLFTTLVDLKWRWNLFIFILTYTVAWLFMASMWWVIAYTRGDLNKAHVGNYTPCVANVYNFPSAFLFFIETEATIGYGYRYITDKCPEGIILFLFQSILGSIVDAFLIGCMFIKMSQPKKRAETLMFSEHAVISMRDGKLTLMFRVGNLRNSHMVSAQIRCKLLKSRQTPEGEFLPLDQLELDVGFSTGADQLFLVSPLTICHVIDAKSPFYDLSQRSMQTEQFEIVVILEGIVETTGMTCQARTSYTEDEVLWGHRFFPVISLEEGFFKVDYSQFHATFEVPTPPYSVKEQEEMLL, best_energy: -2294.81\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.450 chino= 3 position: 4 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 74.090 chino= 2 position: 11 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.577 chino= 2 position: 21 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.653 chino= 3 position: 22 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 54.325 chino= 3 position: 24 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.423 chino= 2 position: 26 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.059 chino= 2 position: 30 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.264 chino= 2 position: 31 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.924 chino= 3 position: 48 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 83.478 chino= 2 position: 49 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 37.639 chino= 2 position: 51 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.853 chino= 3 position: 64 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 115.691 chino= 2 position: 76 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.164 chino= 2 position: 78 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.436 chino= 2 position: 82 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.187 chino= 2 position: 89 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 145.441 chino= 2 position: 94 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 163.617 chino= 2 position: 97 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 56.250 chino= 2 position: 99 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.896 chino= 2 position: 100 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.014 chino= 3 position: 103 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.245 chino= 3 position: 105 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.751 chino= 2 position: 109 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.644 chino= 2 position: 123 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.674 chino= 2 position: 127 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.869 chino= 2 position: 136 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.637 chino= 2 position: 142 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.223 chino= 2 position: 150 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.201 chino= 2 position: 154 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.947 chino= 2 position: 155 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.162 chino= 2 position: 160 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 112.076 chino= 2 position: 167 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.160 chino= 2 position: 178 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.426 chino= 2 position: 184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.497 chino= 2 position: 192 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.505 chino= 2 position: 195 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.597 chino= 2 position: 196 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.209 chino= 2 position: 206 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.159 chino= 3 position: 212 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.724 chino= 3 position: 213 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.629 chino= 2 position: 214 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.201 chino= 2 position: 223 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.397 chino= 2 position: 228 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.088 chino= 2 position: 235 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.328 chino= 2 position: 241 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.554 chino= 2 position: 263 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.254 chino= 2 position: 266 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.483 chino= 2 position: 267 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.325 chino= 2 position: 271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.297 chino= 2 position: 272 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.700 chino= 3 position: 273 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.833 chino= 2 position: 275 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.060 chino= 2 position: 276 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.608 chino= 3 position: 282 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.061 chino= 2 position: 285 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 79.762 chino= 2 position: 289 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.659 chino= 3 position: 295 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.148 chino= 3 position: 299 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 121.737 chino= 2 position: 301 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 118.496 chino= 2 position: 305 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 170.167 chino= 3 position: 306 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.784 chino= 2 position: 308 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.036 chino= 2 position: 309 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.218 chino= 2 position: 310 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.451 chino= 2 position: 314 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 157.781 chino= 2 position: 323 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.351 chino= 2 position: 334 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.979 chino= 2 position: 343 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 172.199 chino= 2 position: 345 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.164 chino= 2 position: 346 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.664 chino= 3 position: 348 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 57.581 chino= 2 position: 350 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 175.443 chino= 2 position: 354 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 142.945 chino= 2 position: 355 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 144.125 chino= 2 position: 371 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.982 chino= 3 position: 372 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 95.816 chino= 2 position: 373 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 143.180 chino= 2 position: 381 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.285 chino= 3 position: 388 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.702 chino= 2 position: 389 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.790 chino= 3 position: 401 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.041 chino= 2 position: 402 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.060 chino= 3 position: 409 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.602 chino= 2 position: 413 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 71.269 chino= 2 position: 421 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 78.544 chino= 2 position: 424 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 173.371 chino= 3 position: 427 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.318 chino= 3 position: 429 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.925 chino= 3 position: 431 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.090 chino= 2 position: 433 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.346 chino= 2 position: 447 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 96.768 chino= 2 position: 451 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.636 chino= 2 position: 460 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 100.103 chino= 2 position: 466 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.005 chino= 2 position: 474 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 89.765 chino= 2 position: 478 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.665 chino= 2 position: 484 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.687 chino= 2 position: 491 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.770 chino= 2 position: 502 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.743 chino= 2 position: 506 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.255 chino= 2 position: 511 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.522 chino= 2 position: 516 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.062 chino= 2 position: 519 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.728 chino= 2 position: 537 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.998 chino= 2 position: 538 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.265 chino= 2 position: 547 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 99.681 chino= 2 position: 550 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.244 chino= 2 position: 552 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.689 chino= 2 position: 559 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.594 chino= 3 position: 562 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.046 chino= 2 position: 565 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.747 chino= 2 position: 568 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 152.830 chino= 2 position: 571 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.412 chino= 2 position: 586 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.162 chino= 2 position: 587 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.033 chino= 2 position: 590 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 140.606 chino= 2 position: 591 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.319 chino= 2 position: 595 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.570 chino= 2 position: 596 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.852 chino= 3 position: 597 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 125.719 chino= 2 position: 598 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.142 chino= 2 position: 613 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.452 chino= 3 position: 623 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.931 chino= 2 position: 624 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 22.919 chino= 2 position: 629 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.188 chino= 2 position: 634 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.336 chino= 3 position: 637 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.898 chino= 2 position: 638 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.904 chino= 3 position: 651 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.185 chino= 2 position: 658 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 42.613 chino= 2 position: 668 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 18.943 chino= 3 position: 669 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.772 chino= 3 position: 671 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.076 chino= 2 position: 673 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 41.411 chino= 2 position: 677 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 68.795 chino= 2 position: 678 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.519 chino= 3 position: 695 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 80.661 chino= 2 position: 696 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.436 chino= 2 position: 698 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.810 chino= 3 position: 711 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 63.169 chino= 2 position: 723 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.046 chino= 2 position: 725 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 39.400 chino= 2 position: 729 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.636 chino= 2 position: 736 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.262 chino= 2 position: 741 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.945 chino= 2 position: 744 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.891 chino= 2 position: 746 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 46.225 chino= 2 position: 747 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.309 chino= 3 position: 750 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.180 chino= 3 position: 752 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.791 chino= 2 position: 756 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 97.954 chino= 2 position: 770 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.075 chino= 2 position: 774 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 98.181 chino= 2 position: 783 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 94.197 chino= 2 position: 789 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 17.569 chino= 2 position: 797 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.611 chino= 2 position: 801 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.436 chino= 2 position: 802 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 43.774 chino= 2 position: 807 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.361 chino= 2 position: 814 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.361 chino= 2 position: 825 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 155.837 chino= 2 position: 831 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 12.859 chino= 2 position: 839 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 38.315 chino= 2 position: 842 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.401 chino= 2 position: 843 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.427 chino= 2 position: 853 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.884 chino= 3 position: 859 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 167.700 chino= 3 position: 860 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.099 chino= 2 position: 861 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.792 chino= 2 position: 870 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.916 chino= 2 position: 875 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.602 chino= 2 position: 882 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.396 chino= 2 position: 888 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 26.866 chino= 2 position: 910 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.854 chino= 2 position: 913 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.748 chino= 2 position: 914 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 16.612 chino= 2 position: 918 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.038 chino= 2 position: 919 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.051 chino= 3 position: 920 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 33.375 chino= 2 position: 922 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.961 chino= 2 position: 923 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.409 chino= 3 position: 929 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.404 chino= 2 position: 932 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.895 chino= 2 position: 936 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 25.085 chino= 3 position: 942 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 146.179 chino= 3 position: 946 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.815 chino= 2 position: 948 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 20.186 chino= 2 position: 952 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.743 chino= 3 position: 953 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.095 chino= 2 position: 955 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 159.877 chino= 2 position: 956 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.134 chino= 2 position: 957 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 0.347 chino= 2 position: 959 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 36.059 chino= 2 position: 961 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 107.476 chino= 2 position: 970 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.846 chino= 2 position: 981 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 136.969 chino= 2 position: 990 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 139.658 chino= 2 position: 992 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 23.396 chino= 2 position: 993 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.888 chino= 3 position: 995 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 10.964 chino= 2 position: 997 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 77.249 chino= 2 position: 1001 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 85.533 chino= 2 position: 1002 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 32.890 chino= 2 position: 1018 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 61.623 chino= 3 position: 1019 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 122.494 chino= 2 position: 1020 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 134.999 chino= 2 position: 1028 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.004 chino= 3 position: 1035 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 120.294 chino= 2 position: 1036 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.964 chino= 3 position: 1048 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 24.862 chino= 2 position: 1049 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.582 chino= 3 position: 1056 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 14.128 chino= 2 position: 1060 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.743 chino= 2 position: 1068 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 45.157 chino= 2 position: 1071 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.412 chino= 3 position: 1074 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.445 chino= 3 position: 1076 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 30.211 chino= 3 position: 1078 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 3.433 chino= 2 position: 1080 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.069 chino= 2 position: 1094 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.574 chino= 2 position: 1098 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.566 chino= 2 position: 1107 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 177.370 chino= 2 position: 1113 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.786 chino= 2 position: 1121 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 87.345 chino= 2 position: 1125 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 29.344 chino= 2 position: 1131 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.544 chino= 2 position: 1138 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 9.032 chino= 2 position: 1149 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 28.968 chino= 2 position: 1153 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 137.354 chino= 2 position: 1158 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 13.142 chino= 2 position: 1163 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 34.150 chino= 2 position: 1166 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 176.363 chino= 2 position: 1184 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 161.455 chino= 2 position: 1185 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 4.295 chino= 2 position: 1194 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 1.003 chino= 2 position: 1197 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 102.142 chino= 2 position: 1199 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 31.937 chino= 2 position: 1206 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 7.633 chino= 3 position: 1209 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.703 chino= 2 position: 1212 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 5.925 chino= 2 position: 1215 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 156.587 chino= 2 position: 1218 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 21.996 chino= 2 position: 1233 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 59.346 chino= 2 position: 1234 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.213 chino= 2 position: 1237 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 15.838 chino= 2 position: 1238 CYS CYS\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 2.434 chino= 2 position: 1242 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 105.889 chino= 2 position: 1243 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 35.100 chino= 3 position: 1244 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 11.180 chino= 2 position: 1245 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 19.819 chino= 2 position: 1260 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 178.826 chino= 3 position: 1270 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 8.781 chino= 2 position: 1271 SER SER\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 104.372 chino= 2 position: 1276 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 40.562 chino= 2 position: 1281 THR THR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 179.991 chino= 3 position: 1284 TYR TYR\ncore.io.pdb.file_data: [ WARNING ] OPT-H: proton chi angle change: chidev= 6.760 chino= 2 position: 1285 SER SER\nprotocols.rosetta_scripts.RosettaScriptsParser: Defined mover named \"transform_ensemble\" of type TransformEnsemble\nprotocols.rosetta_scripts.RosettaScriptsParser: Defined mover named \"high_res_ensemble\" of type HighResEnsemble\nprotocols.rosetta_scripts.ParsedProtocol: ParsedProtocol mover with the following settings\nprotocols.rosetta_scripts.ParsedProtocol: Added mover \"transform_ensemble\"\nprotocols.rosetta_scripts.ParsedProtocol: Added mover \"high_res_ensemble\"\nprotocols.jd2.PDBJobInputter: PDBJobInputter::pose_from_job\nprotocols.jd2.PDBJobInputter: filling pose from saved copy inputs/girk_ligands.pdb\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER TransformEnsemble - transform_ensemble=======================\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: ea0d0217292cab49719c09d825c2c44abe541b6b Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: 2e60eadae490aedb9bfac0fb0ce96b14eb96c96d Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: f079063253dc08dc09da8f1e460b8fb260afd9d3 Updating grid and adding it to the cache\ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: 0c8cfb552ade610d08b28be0ed1a7a0bec6d7af0 Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: de966eceb74452c87f4790ca49b1b946881cb46e Updating grid and adding it to the cache\nprotocols.qsar.scoring_grid.GridManager: [ WARNING ] option -qsar:grid_dir is not set. Use this flag to specify a directory to store scoring grids. This will save you a huge amount of time\nprotocols.qsar.scoring_grid.GridManager: No conformation matching hash: 1c51bdf937a843d7639023e934afcb940c31ec26 Updating grid and adding it to the cache\nprotocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER HighResEnsemble - high_res_ensemble=======================\ncore.kinematics.FoldTree: delete_jump_seqpos: deleting jump 1\ncore.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 2 to 1\ncore.kinematics.FoldTree: delete_jump_seqpos: deleting jump 2\ncore.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 3 to 2\ncore.kinematics.FoldTree: delete_jump_seqpos: deleting jump 1\ncore.kinematics.FoldTree: delete_jump_seqpos: renumbering jump 2 to 1\nprotocols.ligand_docking.ligand_options.Protocol: Initializing options: \nprotocols.ligand_docking.ligand_options.Protocol: allow_minimization_: 1\nprotocols.ligand_docking.ligand_options.Protocol: allow_repacking_: 1\nprotocols.ligand_docking.ligand_options.Protocol: all_residues_: 0\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.pack_rotamers: built 3116 rotamers at 56 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMFIETEATIGYQSLGSIVDAFLICZ, best_energy: -214.784\nAdjusted Current Score is-3701.07\nScore Delta is-20.7981\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\ncore.pack.pack_rotamers: built 3702 rotamers at 60 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: WTTIVMTETETTIGLLQSVLGSNRFITYTVAWFMFIETEATIGYQSLGSIVDAFLIGCMZ, best_energy: -241.925\nAdjusted Current Score is-3728.69\nScore Delta is-66.2297\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\ncore.pack.pack_rotamers: built 3539 rotamers at 58 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTITETETTIGLLQSVGSNRIFILTYTVAWFMWFIETEATIGYFQSLGSIVDAFLICZ, best_energy: -234.149\nAdjusted Current Score is-3711.15\nScore Delta is-29.9439\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 1 is 0.5core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nAdjusted Current Score is-3706.62\nScore Delta is-4.55449\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nAdjusted Current Score is-3727.88\nScore Delta is0.813652\nrejected\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nAdjusted Current Score is-3716.9\nScore Delta is-6.74687\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 2 is 0.5core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nAdjusted Current Score is-3709.66\nScore Delta is-3.04019\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nAdjusted Current Score is-3728.19\nScore Delta is0.497206\nMonte Carlo Accepted\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\nAdjusted Current Score is-3716.51\nScore Delta is0.383375\nMonte Carlo Accepted\nCorrelation For Cycle 3 is 0.5core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\ncore.pack.pack_rotamers: built 2825 rotamers at 51 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTETTIGLLQSVGSNRIFILTYTVAWFMFIETEATIYQSLGSIVDAFLICZ, best_energy: -212.965\nAdjusted Current Score is-3716.48\nScore Delta is-6.82169\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\ncore.pack.pack_rotamers: built 3378 rotamers at 54 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTETTLLIQSVLGSINARNLIFILTYTVAWFMFITEATIQLGSIVDAFLIGCMZ, best_energy: -233.896\nAdjusted Current Score is-3722.55\nScore Delta is5.64364\nrejected\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 548 rotamers for 00D\ncore.pack.pack_rotamers: built 3319 rotamers at 54 positions.\ncore.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\ncore.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TTTETTILLQSVLGSIVNRIFILTYTVAWFMFIETEATIFQSLGSIVDAFLICZ, best_energy: -233.991\nAdjusted Current Score is-3744.62\nScore Delta is-28.1116\nMonte Carlo Accepted\nBeat lowest score\nCorrelation For Cycle 4 is 1core.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 180 rotamers for 00B\nAdjusted Current Score is-3725.76\nScore Delta is-9.27331\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrary: Added 917 rotamers for 00C\nAdjusted Current Score is-3731.28\nScore Delta is-3.08345\nMonte Carlo Accepted\nBeat lowest score\ncore.pack.task: Packer task: initialize from command line() \ncore.pack.rotamers.SingleLigandRotamerLibrar\n",
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},
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},
"sequence_profile_constraints": {
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},
"sequence_recovery": {
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},
"sequence_tolerance": {
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},
"set_torsion": {
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},
"shobuns": {
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},
"silent2frag": {
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},
"simple_cycpep_predict": {
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},
"simple_cycpep_predict_1_4_bbmb": {
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},
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},
"simple_cycpep_predict_anglelength": {
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},
"simple_cycpep_predict_beta_thioether_lariat": {
"log": "",
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},
"simple_cycpep_predict_bondangle_bondlength": {
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},
"simple_cycpep_predict_cartesian": {
"log": "",
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},
"simple_cycpep_predict_cispro": {
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},
"simple_cycpep_predict_cterm_isopeptide_lariat": {
"log": "",
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},
"simple_cycpep_predict_cterm_isopeptide_lariat_tailless": {
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},
"simple_cycpep_predict_design": {
"log": "",
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},
"simple_cycpep_predict_nmethyl": {
"log": "",
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},
"simple_cycpep_predict_nterm_isopeptide_lariat": {
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},
"simple_cycpep_predict_nterm_isopeptide_lariat_tailless": {
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},
"simple_cycpep_predict_octahedral_metal": {
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},
"simple_cycpep_predict_peptoid": {
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},
"simple_cycpep_predict_setting": {
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},
"simple_cycpep_predict_sidechain_isopeptide": {
"log": "",
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},
"simple_cycpep_predict_sidechain_isopeptide_reverse": {
"log": "",
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},
"simple_cycpep_predict_square_planar_metal": {
"log": "",
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},
"simple_cycpep_predict_square_pyramidal_metal": {
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},
"simple_cycpep_predict_symm_gly": {
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},
"simple_cycpep_predict_symmetric_sampling": {
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},
"simple_cycpep_predict_tbmb": {
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},
"simple_cycpep_predict_terminal_disulfide": {
"log": "",
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},
"simple_cycpep_predict_terminal_disulfide_internal_permutations": {
"log": "",
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},
"simple_cycpep_predict_terminal_disulfide_tails": {
"log": "",
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},
"simple_cycpep_predict_terminal_disulfide_tails_2": {
"log": "",
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},
"simple_cycpep_predict_tetrahedral_metal": {
"log": "",
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},
"simple_cycpep_predict_tetrahedral_metal_asp": {
"log": "",
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},
"simple_cycpep_predict_thioether_cis_sampling": {
"log": "",
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},
"simple_cycpep_predict_thioether_lariat": {
"log": "",
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},
"simple_cycpep_predict_tma": {
"log": "",
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},
"simple_cycpep_predict_trigonal_planar_metal": {
"log": "",
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},
"simple_cycpep_predict_trigonal_pyramidal_metal": {
"log": "",
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},
"simple_dna_test": {
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},
"simple_glycosylation": {
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},
"simple_glycosylation_alternate_AAs": {
"log": "",
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},
"simple_grafting_movers": {
"log": "",
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},
"simple_hbondstoatom": {
"log": "",
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},
"simple_metric_cache": {
"log": "",
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},
"simple_metric_features": {
"log": "",
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},
"simple_metric_filter": {
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},
"simple_metrics": {
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},
"simple_metrics_b_factor": {
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},
"simple_metrics_in_protocols": {
"log": "",
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},
"simple_metrics_per_residue": {
"log": "",
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},
"site_constraint": {
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},
"small_molecule_lattice_dock": {
"log": "",
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},
"smallmover_resselector": {
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},
"smart_annealer": {
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},
"splice_in_4loops_longer": {
"log": "",
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},
"splice_in_4loops_shorter": {
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},
"splice_out_H1_H2_longer": {
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},
"splice_out_H1_H2_same": {
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},
"splice_out_H1_H2_shorter": {
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},
"splice_out_H3_longer": {
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},
"splice_out_H3_same": {
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},
"splice_out_H3_shorter": {
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},
"splice_out_L1_L2_longer": {
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},
"splice_out_L1_L2_same": {
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},
"splice_out_L1_L2_shorter": {
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},
"splice_out_L3_longer": {
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},
"splice_out_L3_same": {
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},
"splice_out_L3_shorter": {
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},
"startfrom_file": {
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},
"stepwise_lores": {
"log": "",
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},
"stored_residue_subset": {
"log": "",
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},
"struc_set_fragment_picker": {
"log": "",
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},
"super_aln": {
"log": "",
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},
"supercharge": {
"log": "",
"state": "passed"
},
"surface_docking": {
"log": "",
"state": "passed"
},
"swa_protein_CCDclose": {
"log": "",
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},
"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": "",
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},
"swa_protein_prepack": {
"log": "",
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},
"swa_rna_erraser": {
"log": "",
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},
"swa_rna_gagu_01_append": {
"log": "",
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},
"swa_rna_gagu_02_prepend": {
"log": "",
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},
"swa_rna_gagu_03_append_to_silent": {
"log": "",
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},
"swa_rna_gagu_04_clustering": {
"log": "",
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},
"swa_rna_gagu_05_prepend_to_5primeterminus": {
"log": "",
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},
"swa_rna_gagu_06_append_to_3primeterminus": {
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},
"swa_rna_gagu_07_prepend_dinucleotide": {
"log": "",
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},
"swa_rna_gagu_08_append_dinucleotide": {
"log": "",
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},
"swa_rna_gagu_09_sample_virtual_ribose": {
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},
"swa_rna_gagu_10_prepend_and_ccd_close": {
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},
"swa_rna_gagu_11_append_and_ccd_close": {
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},
"swa_rna_gagu_12_helix_addition": {
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},
"swa_rna_gagu_13_chunk_combination_and_closure": {
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},
"swa_rna_gagu_14_combine_long_loop_filtering": {
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},
"swa_rna_gagu_15_combine_long_loop_sampling": {
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},
"swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": {
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},
"swa_rna_gagu_17_append_floating_base": {
"log": "",
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},
"swa_rna_gagu_18_rebuild_bulge": {
"log": "",
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},
"swa_rna_gagu_19_prepend_floating_base_by_jump": {
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},
"swa_rna_gagu_20_append_floating_base_by_jump": {
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},
"swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump": {
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},
"swa_rna_gagu_22_prepend_and_kic_close": {
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},
"swa_rna_gagu_23_append_and_kic_close": {
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},
"swa_rna_loop_clusterer": {
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},
"swa_rna_loop_sampler": {
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},
"sweep_respair_energies": {
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},
"swm_add_rosettascripts": {
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},
"swm_beta_peptide_loop": {
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},
"swm_build_full_model": {
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},
"swm_dna_bridge": {
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},
"swm_dna_loop": {
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},
"swm_general_polymer_sampler": {
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},
"swm_l_rna": {
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},
"swm_protein_CCDmove": {
"log": "",
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},
"swm_protein_from_scratch": {
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},
"swm_protein_loop_sampler": {
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},
"swm_protein_move_inside_coiledcoil_by_bond": {
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},
"swm_protein_move_inside_helix_by_bond": {
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},
"swm_protein_preminimize": {
"log": "",
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},
"swm_rna_base_pair_constraints": {
"log": "",
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},
"swm_rna_checkpoint_partition": {
"log": "",
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},
"swm_rna_fourwayjunction": {
"log": "",
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},
"swm_rna_loop_design": {
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},
"swm_rna_move_align_dock": {
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},
"swm_rna_move_inside_helix_by_bond": {
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},
"swm_rna_move_inside_helix_by_jump": {
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},
"swm_rna_move_two_strands": {
"log": "",
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},
"swm_rna_nickedhelix": {
"log": "",
"state": "passed"
},
"swm_rna_protonated_adenosine": {
"log": "",
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},
"swm_rna_singleloop": {
"log": "",
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},
"swm_rna_srl_triplet": {
"log": "",
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},
"symm_disulfidize": {
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},
"symm_rotamer_boltzmann": {
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},
"symmetric_cycpep_align_and_symmetrize": {
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},
"symmetric_docking": {
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},
"symmetrical_residue_selector": {
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},
"symmetry_data_resource": {
"log": "",
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},
"symmetry_multicomponent": {
"log": "",
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},
"target_clash": {
"log": "",
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},
"task_selector": {
"log": "",
"state": "passed"
},
"tcrmodel": {
"log": "",
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},
"template_features": {
"log": "",
"state": "passed"
},
"tensorflow_connection_test": {
"log": "",
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},
"tensorflow_manager": {
"log": "",
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},
"tensorflow_simple_model_load_and_evaluate": {
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"state": "passed"
},
"test1_benchmark": {
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},
"test_computed_saxs_spectrum": {
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},
"test_d_l_readin": {
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},
"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": {
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},
"threefoldlinkermover_tbmb": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb_symmetric": {
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},
"tna_base_pairs": {
"log": "",
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},
"torsion_restricted_sampling": {
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"state": "passed"
},
"trRosetta": {
"log": "",
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},
"trRosettaConstraintGenerator": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover": {
"log": "",
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},
"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"
}
}
}