Compiling: find bin -type l ! -name ".*" -exec rm {} \; ; /home/benchmark/prefix/nobu-1/linux/python-3.9.gcc/99a1a29fd465f86265a7c5b92d75dbcd/bin/python3.9 ./scons.py bin mode=release_debug_no_symbols cxx=clang extras= -j48
Running: unset __PYVENV_LAUNCHER__ && . /home/benchmark/prefix/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/activate && cd /home/benchmark/rosetta/tests/integration && python ./integration.py --mode=release_debug_no_symbols --compiler=clang --extras= --timeout=3600 -j48 --skip-comparison --additional_flags "-in:path:database_cache_dir /home/benchmark/rosetta/.database-binaries/linuxclangrelease_debug_no_symbols"
Running integration script...
Command line: unset __PYVENV_LAUNCHER__ && . /home/benchmark/prefix/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/activate && cd /home/benchmark/rosetta/tests/integration && python ./integration.py --mode=release_debug_no_symbols --compiler=clang --extras= --timeout=3600 -j48 --skip-comparison --additional_flags "-in:path:database_cache_dir /home/benchmark/rosetta/.database-binaries/linuxclangrelease_debug_no_symbols"
Using Rosetta source dir at: /home/benchmark/rosetta/source
Using Rosetta database dir at:/home/benchmark/rosetta/database
Current Versions Tested:
MAIN: 16590e3c17c8caf165ec5828333b2d229cd190e9
TOOLS: 8099121a5655572e3375dd6d3e9fc4f2edcd2ed3
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/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python to have version 3.*...
/home/benchmark/prefix/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python -c 'import sys; sys.exit(sys.version_info[0] != 3)'
Python: `/home/benchmark/prefix/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python`
Python2: `/usr/bin/python2`
Python3: `/home/benchmark/prefix/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python`
Outdir: new
Running Test voids_penalty_energy_design_symmetry
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/voids_penalty_energy_design_symmetry/command.sh
No correct command.sh file found for trRosetta_test_predict_ubiquitin_init_by_bins. Skipping.
Running Test voids_penalty_energy_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/voids_penalty_energy_design/command.sh
Running Test trRosetta_test_predict_ubiquitin_cst_file_write_only
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosetta_test_predict_ubiquitin_cst_file_write_only/command.sh
Running Test trRosetta_test_predict_ubiquitin_cst_file_write
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosetta_test_predict_ubiquitin_cst_file_write/command.sh
No correct command.sh file found for trRosetta_test_predict. Skipping.
Running Test trRosetta_test_predict_ubiquitin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosetta_test_predict_ubiquitin/command.sh
Running Test trRosettaProtocolMover_rosettascripts_diskwrite_only
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts_diskwrite_only/command.sh
Running Test trRosettaProtocolMover_rosettascripts_diskwrite
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts_diskwrite/command.sh
No correct command.sh file found for trRosettaProtocolMover. Skipping.
Running Test trRosettaProtocolMover_rosettascripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaProtocolMover_rosettascripts/command.sh
No correct command.sh file found for trRosettaConstraintGenerator. Skipping.
No correct command.sh file found for trRosetta. Skipping.
Running Test trRosettaConstraintGenerator_rosettascripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/trRosettaConstraintGenerator_rosettascripts/command.sh
Running Test tna_base_pairs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/tna_base_pairs/command.sh
No correct command.sh file found for test_rosetta_thread_manager_basic_API. Skipping.
No correct command.sh file found for test_rosetta_thread_manager_advanced_API. Skipping.
Running Test thread_local_tracers_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/thread_local_tracers_check/command.sh
Running Test test_energy_method_options
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_energy_method_options/command.sh
No correct command.sh file found for tensorflow_simple_model_load_and_evaluate. Skipping.
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_base_pair_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_base_pair_constraints/command.sh
Running Test swm_rna_checkpoint_partition
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_checkpoint_partition/command.sh
Running Test swm_general_polymer_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_general_polymer_sampler/command.sh
Running Test swm_dna_loop
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_dna_loop/command.sh
Running Test swm_dna_bridge
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_dna_bridge/command.sh
No correct command.sh file found for smart_annealer. Skipping.
Running Test swm_add_rosettascripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_add_rosettascripts/command.sh
Running Test small_molecule_lattice_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/small_molecule_lattice_dock/command.sh
Running Test simple_metrics_per_residue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics_per_residue/command.sh
Running Test simple_metrics_in_protocols
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics_in_protocols/command.sh
Running Test simple_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metrics/command.sh
Running Test simple_metric_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_filter/command.sh
Running Test simple_metric_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_features/command.sh
Running Test simple_metric_cache
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_metric_cache/command.sh
Running Test simple_grafting_movers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_grafting_movers/command.sh
Running Test simple_glycosylation_alternate_AAs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_glycosylation_alternate_AAs/command.sh
Running Test simple_cycpep_predict_trigonal_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_tma
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_tma/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
Running Test simple_cycpep_predict_thioether_lariat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_thioether_lariat/command.sh
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
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
Running Test simple_cycpep_predict_tetrahedral_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_tetrahedral_metal/command.sh
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
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
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
Running Test simple_cycpep_predict_terminal_disulfide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_terminal_disulfide/command.sh
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
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
Running Test simple_cycpep_predict_sidechain_isopeptide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_sidechain_isopeptide/command.sh
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
Running Test simple_cycpep_predict_peptoid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_peptoid/command.sh
Running Test simple_cycpep_predict_octahedral_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_octahedral_metal/command.sh
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 trRosettaConstraintGenerator_rosettascripts in 0 seconds [~ 60 test (7.547169811320755%) started, 735 in queue, 48 running]
Finished test_energy_method_options in 0 seconds [~ 60 test (7.547169811320755%) started, 735 in queue, 47 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
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 trRosetta_test_predict_ubiquitin_cst_file_write_only in 10 seconds [~ 62 test (7.79874213836478%) started, 733 in queue, 48 running]
Finished trRosetta_test_predict_ubiquitin_cst_file_write in 10 seconds [~ 62 test (7.79874213836478%) started, 733 in queue, 47 running]
Finished trRosetta_test_predict_ubiquitin in 10 seconds [~ 62 test (7.79874213836478%) started, 733 in queue, 46 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
Running Test simple_cycpep_predict_bondangle_bondlength
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_bondangle_bondlength/command.sh
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 trRosettaProtocolMover_rosettascripts_diskwrite_only in 11 seconds [~ 65 test (8.176100628930818%) started, 730 in queue, 48 running]
Finished trRosettaProtocolMover_rosettascripts in 11 seconds [~ 65 test (8.176100628930818%) started, 730 in queue, 47 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
Running Test selected_residue_count_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/selected_residue_count_metric/command.sh
Finished trRosettaProtocolMover_rosettascripts_diskwrite in 11 seconds [~ 67 test (8.427672955974844%) started, 728 in queue, 48 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_terminal_disulfide in 18 seconds [~ 68 test (8.553459119496855%) started, 727 in queue, 48 running]
Running Test sample_seq_from_probs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sample_seq_from_probs/command.sh
Finished thread_local_tracers_check in 20 seconds [~ 69 test (8.679245283018869%) started, 726 in queue, 48 running]
Running Test rosetta_scripts_jd3
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_jd3/command.sh
Finished tcrmodel in 21 seconds [~ 70 test (8.80503144654088%) started, 725 in queue, 48 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/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished rnp_ddg_relax_setup in 0 seconds [~ 71 test (8.930817610062894%) started, 724 in queue, 48 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/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished simple_cycpep_predict_terminal_disulfide_tails in 22 seconds [~ 72 test (9.056603773584905%) started, 723 in queue, 48 running]
Finished rnp_ddg_relax_finalize in 0 seconds [~ 72 test (9.056603773584905%) started, 723 in queue, 47 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
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_square_planar_metal in 28 seconds [~ 74 test (9.30817610062893%) started, 721 in queue, 48 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/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished rnp_ddg_finalize in 0 seconds [~ 75 test (9.433962264150944%) started, 720 in queue, 48 running]
Running Test rnp_ddg_calc_wt
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_calc_wt/command.sh
Finished target_clash in 28 seconds [~ 76 test (9.559748427672956%) started, 719 in queue, 48 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/nobu-1/linux/python_virtual_environments/python-3.9/df3055f6f81b525b8050290cef45e968/bin/python
Finished rnp_ddg_calc_setup in 0 seconds [~ 77 test (9.685534591194969%) started, 718 in queue, 48 running]
Running Test rnp_ddg_calc_mut
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rnp_ddg_calc_mut/command.sh
Finished simple_cycpep_predict_nterm_isopeptide_lariat in 29 seconds [~ 78 test (9.81132075471698%) started, 717 in queue, 48 running]
Running Test rna_predict_chem_map
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_predict_chem_map/command.sh
Finished tna_base_pairs in 29 seconds [~ 79 test (9.937106918238994%) started, 716 in queue, 48 running]
Finished simple_cycpep_predict_cterm_isopeptide_lariat_tailless in 29 seconds [~ 79 test (9.937106918238994%) started, 716 in queue, 47 running]
Running Test rna_denovo_symm_hack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_symm_hack/command.sh
Running Test rna_denovo_new_libs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_new_libs/command.sh
Finished simple_cycpep_predict_nterm_isopeptide_lariat_tailless in 31 seconds [~ 81 test (10.18867924528302%) started, 714 in queue, 48 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_sidechain_isopeptide in 32 seconds [~ 82 test (10.314465408805031%) started, 713 in queue, 48 running]
Running Test rna_denovo_new_FT_RNP_2prot_dens
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_new_FT_RNP_2prot_dens/command.sh
Finished simple_cycpep_predict_sidechain_isopeptide_reverse in 32 seconds [~ 83 test (10.440251572327044%) started, 712 in queue, 48 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_grafting_movers in 35 seconds [~ 84 test (10.566037735849056%) started, 711 in queue, 48 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 simple_cycpep_predict_cterm_isopeptide_lariat in 24 seconds [~ 85 test (10.69182389937107%) started, 710 in queue, 48 running]
Running Test rna_denovo_lariat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_lariat/command.sh
Finished simple_cycpep_predict_terminal_disulfide_internal_permutations in 35 seconds [~ 86 test (10.817610062893081%) started, 709 in queue, 48 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_metrics_in_protocols in 35 seconds [~ 87 test (10.943396226415095%) started, 708 in queue, 48 running]
Running Test rna_denovo_dna_bridge
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_dna_bridge/command.sh
Finished swm_add_rosettascripts in 36 seconds [~ 88 test (11.069182389937106%) started, 707 in queue, 48 running]
Running Test restype_converter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/restype_converter/command.sh
Finished simple_cycpep_predict_tetrahedral_metal_asp in 38 seconds [~ 89 test (11.19496855345912%) started, 706 in queue, 48 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 simple_metric_cache in 39 seconds [~ 91 test (11.446540880503145%) started, 704 in queue, 48 running]
Running Test repeat_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repeat_relax/command.sh
Finished selected_residue_count_metric in 30 seconds [~ 92 test (11.572327044025156%) started, 703 in queue, 48 running]
Running Test repeat_propagate_v3
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repeat_propagate_v3/command.sh
Finished rna_denovo_new_FT_rna_two_chains in 11 seconds [~ 93 test (11.69811320754717%) started, 702 in queue, 48 running]
Running Test repeat_propagate_v2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repeat_propagate_v2/command.sh
Finished restype_converter in 7 seconds [~ 94 test (11.823899371069182%) started, 701 in queue, 48 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_glycosylation_alternate_AAs in 44 seconds [~ 96 test (12.075471698113208%) started, 699 in queue, 48 running]
Running Test recon_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/recon_design/command.sh
Finished simple_metric_filter in 45 seconds [~ 97 test (12.20125786163522%) started, 698 in queue, 48 running]
Finished simple_cycpep_predict_thioether_lariat in 45 seconds [~ 97 test (12.20125786163522%) started, 698 in queue, 47 running]
Running Test read_polymeric_components
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/read_polymeric_components/command.sh
Running Test rdkit_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rdkit_metrics/command.sh
/home/benchmark/rosetta/tests/integration/new/simple_metric_features/command.sh: line 12: dump.sql: No such file or directory
Finished simple_metric_features in 46 seconds [~ 99 test (12.452830188679245%) started, 696 in queue, 48 running]
Finished rna_predict_chem_map in 16 seconds [~ 99 test (12.452830188679245%) started, 696 in queue, 47 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
Running Test pymol_cif
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pymol_cif/command.sh
Finished sample_seq_from_probs in 31 seconds [~ 102 test (12.830188679245284%) started, 693 in queue, 48 running]
Running Test pose_sewing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pose_sewing/command.sh
Finished rnp_ddg_relax_command_1 in 29 seconds [~ 103 test (12.955974842767295%) started, 692 in queue, 48 running]
Running Test polyaramid_test_trivial
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/polyaramid_test_trivial/command.sh
Finished read_polymeric_components in 8 seconds [~ 104 test (13.081761006289309%) started, 691 in queue, 48 running]
Running Test pna_base_pairs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pna_base_pairs/command.sh
Finished sasa_metric_options in 43 seconds [~ 105 test (13.20754716981132%) started, 690 in queue, 48 running]
Running Test phosphorylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phosphorylation/command.sh
Finished pymol_cif in 13 seconds [~ 106 test (13.333333333333334%) started, 689 in queue, 48 running]
Running Test perturb_helical_bundle_setting
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle_setting/command.sh
Finished swm_rna_checkpoint_partition in 62 seconds [~ 107 test (13.459119496855346%) started, 688 in queue, 48 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 0 seconds [~ 108 test (13.584905660377359%) started, 687 in queue, 48 running]
Running Test output_schema
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/output_schema/command.sh
Finished simple_cycpep_predict_peptoid in 64 seconds [~ 109 test (13.71069182389937%) started, 686 in queue, 48 running]
Running Test oligourea_predict
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oligourea_predict/command.sh
Finished rna_denovo_new_FT_5P_j12_leadzyme in 32 seconds [~ 110 test (13.836477987421384%) started, 685 in queue, 48 running]
Running Test oligourea_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oligourea_design/command.sh
Finished res_lipo_ref2015_memb in 30 seconds [~ 111 test (13.962264150943396%) started, 684 in queue, 48 running]
Running Test netcharge_design_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/netcharge_design_symm/command.sh
Finished phosphorylation in 17 seconds [~ 112 test (14.08805031446541%) started, 683 in queue, 48 running]
Running Test netcharge_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/netcharge_design/command.sh
Finished repeat_propagate_v3 in 32 seconds [~ 113 test (14.213836477987421%) started, 682 in queue, 48 running]
Running Test ncbb_packer_palette
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ncbb_packer_palette/command.sh
Finished simple_cycpep_predict_terminal_disulfide_tails_2 in 74 seconds [~ 114 test (14.339622641509434%) started, 681 in queue, 48 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 repeat_propagate_v2 in 31 seconds [~ 120 test (15.09433962264151%) started, 675 in queue, 48 running]
Running Test multistage_rosetta_scripts_clustering
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/multistage_rosetta_scripts_clustering/command.sh
Finished simple_cycpep_predict_1_4_bbmb in 67 seconds [~ 121 test (15.220125786163521%) started, 674 in queue, 48 running]
Running Test multistage_rosetta_scripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/multistage_rosetta_scripts/command.sh
Finished output_schema in 17 seconds [~ 122 test (15.345911949685535%) started, 673 in queue, 48 running]
Running Test mpil_load_implicit_lipids
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mpil_load_implicit_lipids/command.sh
Finished rdkit_metrics in 34 seconds [~ 123 test (15.471698113207546%) started, 672 in queue, 48 running]
Running Test mpil_find_pore_bbarrel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mpil_find_pore_bbarrel/command.sh
Finished repeat_propagate in 36 seconds [~ 124 test (15.59748427672956%) started, 671 in queue, 48 running]
Finished protocol_metric in 34 seconds [~ 124 test (15.59748427672956%) started, 671 in queue, 47 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 small_molecule_lattice_dock in 82 seconds [~ 129 test (16.22641509433962%) started, 666 in queue, 48 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 rna_denovo_new_FT_RNP_2prot_dens in 51 seconds [~ 130 test (16.352201257861637%) started, 665 in queue, 48 running]
Running Test mp_ligand_interface
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_ligand_interface/command.sh
Finished mpil_load_implicit_lipids in 5 seconds [~ 131 test (16.47798742138365%) started, 664 in queue, 48 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_ahelical in 6 seconds [~ 132 test (16.60377358490566%) started, 663 in queue, 48 running]
Running Test mp_domain_assembly
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_domain_assembly/command.sh
Finished pna_base_pairs in 32 seconds [~ 133 test (16.729559748427672%) started, 662 in queue, 48 running]
Running Test mp_dock_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock_ensemble/command.sh
Finished mutate in 13 seconds [~ 134 test (16.855345911949687%) started, 661 in queue, 48 running]
Running Test molfile_to_params_polymer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/molfile_to_params_polymer/command.sh
Finished mpil_find_pore_bbarrel in 8 seconds [~ 135 test (16.9811320754717%) started, 660 in queue, 48 running]
Running Test mmtfIO_score_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mmtfIO_score_test/command.sh
Finished recon_design in 44 seconds [~ 136 test (17.10691823899371%) started, 659 in queue, 48 running]
Running Test mixed_monte_carlo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mixed_monte_carlo/command.sh
Finished simple_cycpep_predict_bondangle_bondlength in 81 seconds [~ 137 test (17.232704402515722%) started, 658 in queue, 48 running]
Running Test mhc_epitope_nmer_preload
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mhc_epitope_nmer_preload/command.sh
Finished simple_cycpep_predict_thioether_cis_sampling in 101 seconds [~ 138 test (17.358490566037737%) started, 657 in queue, 48 running]
Running Test mhc_epitope
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mhc_epitope/command.sh
Finished perturb_helical_bundle_setting in 42 seconds [~ 139 test (17.48427672955975%) started, 656 in queue, 48 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 pose_sewing in 54 seconds [~ 140 test (17.61006289308176%) started, 655 in queue, 48 running]
Running Test make_mainchain_potential_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_mainchain_potential_symm/command.sh
Finished simple_cycpep_predict_beta_thioether_lariat in 94 seconds [~ 141 test (17.735849056603772%) started, 654 in queue, 48 running]
Running Test make_mainchain_potential
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_mainchain_potential/command.sh
Finished oligourea_design in 39 seconds [~ 142 test (17.861635220125788%) started, 653 in queue, 48 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 oligourea_predict in 42 seconds [~ 143 test (17.9874213836478%) started, 652 in queue, 48 running]
Running Test ligand_motif_identification
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_motif_identification/command.sh
Finished test_degreaser in 108 seconds [~ 144 test (18.11320754716981%) started, 651 in queue, 48 running]
Running Test ligand_motif_discovery
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_motif_discovery/command.sh
Finished swm_general_polymer_sampler in 111 seconds [~ 145 test (18.238993710691823%) started, 650 in queue, 48 running]
Running Test ligand_dock_cholesterol
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_cholesterol/command.sh
Finished make_mainchain_potential_symm_preproline in 9 seconds [~ 146 test (18.364779874213838%) started, 649 in queue, 48 running]
Running Test job_definition_script_vars
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/job_definition_script_vars/command.sh
Finished mp_span_ang_ref2015_memb in 32 seconds [~ 147 test (18.49056603773585%) started, 648 in queue, 48 running]
Running Test iphold
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/iphold/command.sh
Finished simple_cycpep_predict_octahedral_metal in 113 seconds [~ 148 test (18.61635220125786%) started, 647 in queue, 48 running]
Running Test interface_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/interface_energy/command.sh
Finished mp_quick_relax_ref2015_memb in 31 seconds [~ 149 test (18.742138364779873%) started, 646 in queue, 48 running]
Running Test interaction_graph_summary_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/interaction_graph_summary_metric/command.sh
Finished make_mainchain_potential_symm in 9 seconds [~ 150 test (18.867924528301888%) started, 645 in queue, 48 running]
Running Test hydrate_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hydrate_relax/command.sh
Finished mmtfIO_score_test in 26 seconds [~ 151 test (18.9937106918239%) started, 644 in queue, 48 running]
Running Test hydrate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hydrate/command.sh
Finished multistage_rosetta_scripts_clustering in 40 seconds [~ 152 test (19.11949685534591%) started, 643 in queue, 48 running]
Running Test homodimer_fnd_ref2015_memb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/homodimer_fnd_ref2015_memb/command.sh
Finished mp_ligand_interface in 36 seconds [~ 153 test (19.245283018867923%) started, 642 in queue, 48 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 simple_cycpep_predict_tma in 119 seconds [~ 154 test (19.371069182389938%) started, 641 in queue, 48 running]
Running Test helical_bundle_predict_sequence
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict_sequence/command.sh
Finished ligand_motif_identification in 15 seconds [~ 155 test (19.49685534591195%) started, 640 in queue, 48 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 interface_energy in 14 seconds [~ 156 test (19.62264150943396%) started, 639 in queue, 48 running]
Running Test helical_bundle_predict_psipred
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict_psipred/command.sh
Finished ncbb_packer_palette in 55 seconds [~ 157 test (19.748427672955973%) started, 638 in queue, 48 running]
Running Test helical_bundle_predict
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_predict/command.sh
Finished multistage_rosetta_scripts in 51 seconds [~ 158 test (19.87421383647799%) started, 637 in queue, 48 running]
Running Test hbnet_energy_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_energy_symm/command.sh
Finished ligand_motif_discovery in 23 seconds [~ 159 test (20.0%) started, 636 in queue, 48 running]
Running Test hbnet_energy_rosettascripts_linear
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_energy_rosettascripts_linear/command.sh
Finished simple_cycpep_predict_tetrahedral_metal in 139 seconds [~ 160 test (20.12578616352201%) started, 635 in queue, 48 running]
Running Test hbnet_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_energy/command.sh
Finished mhc_epitope_nmer_preload in 49 seconds [~ 161 test (20.251572327044027%) started, 634 in queue, 48 running]
Running Test glycopeptidedocking_diglyco_long
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycopeptidedocking_diglyco_long/command.sh
Finished rna_denovo_new_FT_2in_dens in 109 seconds [~ 162 test (20.37735849056604%) started, 633 in queue, 48 running]
Running Test glycopeptidedocking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycopeptidedocking/command.sh
Finished rna_denovo_fragment_homology_exclusion in 112 seconds [~ 163 test (20.50314465408805%) started, 632 in queue, 48 running]
Running Test glycomutagenesis
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycomutagenesis/command.sh
Finished rna_denovo_symm_hack in 121 seconds [~ 164 test (20.628930817610062%) started, 631 in queue, 48 running]
Running Test glycan_sequon_scanner
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_sequon_scanner/command.sh
Finished loop_grower_N_term_symm in 48 seconds [~ 165 test (20.754716981132077%) started, 630 in queue, 48 running]
Running Test glycan_refinment
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_refinment/command.sh
Finished netcharge_design_symm in 86 seconds [~ 166 test (20.88050314465409%) started, 629 in queue, 48 running]
Running Test glycan_anomers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_anomers/command.sh
Finished repeat_relax in 120 seconds [~ 167 test (21.0062893081761%) started, 628 in queue, 48 running]
Running Test genkic_sugars
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_sugars/command.sh
Finished simple_metrics in 161 seconds [~ 168 test (21.132075471698112%) started, 627 in queue, 48 running]
Running Test ga_ligand_dock_macrocycle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ga_ligand_dock_macrocycle/command.sh
Finished mhc_epitope in 62 seconds [~ 169 test (21.257861635220127%) started, 626 in queue, 48 running]
Running Test ga_ligand_dock_amino_acid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ga_ligand_dock_amino_acid/command.sh
Finished mp_dock_ensemble in 79 seconds [~ 170 test (21.38364779874214%) started, 625 in queue, 48 running]
Running Test ga_ligand_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ga_ligand_dock/command.sh
Finished make_mainchain_potential in 63 seconds [~ 171 test (21.50943396226415%) started, 624 in queue, 48 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 hydrate in 55 seconds [~ 173 test (21.761006289308177%) started, 622 in queue, 48 running]
Running Test favor_coupling_tensor
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/favor_coupling_tensor/command.sh
Finished interaction_graph_summary_metric in 57 seconds [~ 174 test (21.88679245283019%) started, 621 in queue, 48 running]
Running Test fast_relax_scripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fast_relax_scripts/command.sh
Finished ligand_dock_cholesterol in 66 seconds [~ 175 test (22.0125786163522%) started, 620 in queue, 48 running]
Running Test farnesyl
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/farnesyl/command.sh
Finished simple_cycpep_predict_trigonal_planar_metal in 185 seconds [~ 176 test (22.138364779874212%) started, 619 in queue, 48 running]
Running Test farfar_mrna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/farfar_mrna/command.sh
Finished glycan_sequon_scanner in 34 seconds [~ 177 test (22.264150943396228%) started, 618 in queue, 48 running]
Running Test explicit_membrane
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/explicit_membrane/command.sh
Finished molfile_to_params_polymer in 99 seconds [~ 178 test (22.38993710691824%) started, 617 in queue, 48 running]
Running Test exclusively_shared_jumps
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/exclusively_shared_jumps/command.sh
Finished mixed_monte_carlo in 99 seconds [~ 179 test (22.51572327044025%) started, 616 in queue, 48 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 homodimer_fnd_ref2015_memb in 74 seconds [~ 181 test (22.767295597484278%) started, 614 in queue, 48 running]
Running Test enzscore_filter_metal_sym
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_metal_sym/command.sh
Finished glycan_refinment in 37 seconds [~ 182 test (22.89308176100629%) started, 613 in queue, 48 running]
Running Test enzscore_filter_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_metal/command.sh
Finished iphold in 83 seconds [~ 183 test (23.0188679245283%) started, 612 in queue, 48 running]
Running Test enzscore_filter_ligand
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_ligand/command.sh
Finished mp_domain_assembly in 111 seconds [~ 184 test (23.144654088050313%) started, 611 in queue, 48 running]
Running Test enzscore_filter_dimetal_sym
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_dimetal_sym/command.sh
Finished glycan_anomers in 46 seconds [~ 185 test (23.270440251572328%) started, 610 in queue, 48 running]
Running Test enzscore_filter_dimetal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzscore_filter_dimetal/command.sh
Finished rosetta_scripts_jd3 in 188 seconds [~ 186 test (23.39622641509434%) started, 609 in queue, 48 running]
Running Test enumerative_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enumerative_sampling/command.sh
Finished simple_cycpep_predict_trigonal_pyramidal_metal in 213 seconds [~ 187 test (23.52201257861635%) started, 608 in queue, 48 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 voids_penalty_energy_design_symmetry in 218 seconds [~ 188 test (23.647798742138363%) started, 607 in queue, 48 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 exclusively_shared_jumps in 33 seconds [~ 189 test (23.77358490566038%) started, 606 in queue, 48 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 simple_metrics_per_residue in 227 seconds [~ 190 test (23.89937106918239%) started, 605 in queue, 48 running]
Finished enzscore_filter_ligand in 31 seconds [~ 190 test (23.89937106918239%) started, 605 in queue, 47 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
Running Test duplicate_header_guards
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/duplicate_header_guards/command.sh
Finished hbnet_energy_symm in 99 seconds [~ 192 test (24.150943396226417%) started, 603 in queue, 48 running]
Running Test drrafter_setup_simple
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_simple/command.sh
Finished enzscore_filter_metal in 39 seconds [~ 193 test (24.27672955974843%) started, 602 in queue, 48 running]
Running Test drrafter_setup_ribosome_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_ribosome_test/command.sh
Finished enzscore_filter_metal_sym in 40 seconds [~ 194 test (24.40251572327044%) started, 601 in queue, 48 running]
Running Test drrafter_setup_real_test_H_no_init
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_real_test_H_no_init/command.sh
Finished energy_based_clustering_alpha_aa_dihedral in 14 seconds [~ 195 test (24.528301886792452%) started, 600 in queue, 48 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 duplicate_header_guards in 6 seconds [~ 196 test (24.654088050314467%) started, 599 in queue, 48 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_simple in 4 seconds [~ 197 test (24.77987421383648%) started, 598 in queue, 48 running]
Running Test drrafter_setup_build_missing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup_build_missing/command.sh
Finished energy_based_clustering_alpha_aa_scorefile in 20 seconds [~ 198 test (24.90566037735849%) started, 597 in queue, 48 running]
Running Test drrafter_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_setup/command.sh
Finished drrafter_setup_protein_dock in 0 seconds [~ 199 test (25.031446540880502%) started, 596 in queue, 48 running]
Running Test drrafter_run
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_run/command.sh
Finished drrafter_setup_build_missing in 0 seconds [~ 200 test (25.157232704402517%) started, 595 in queue, 48 running]
Finished drrafter_setup in 0 seconds [~ 200 test (25.157232704402517%) started, 595 in queue, 47 running]
Running Test drrafter_error_estimation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/drrafter_error_estimation/command.sh
Running Test dihedral_constraint_generator
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dihedral_constraint_generator/command.sh
Finished energy_based_clustering_alpha_aa_bin_analysis in 13 seconds [~ 202 test (25.40880503144654%) started, 593 in queue, 48 running]
Running Test dgdp_script
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dgdp_script/command.sh
Finished netcharge_design in 163 seconds [~ 203 test (25.534591194968552%) started, 592 in queue, 48 running]
Running Test dgdp_aio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dgdp_aio/command.sh
Finished rna_denovo_new_libs in 206 seconds [~ 204 test (25.660377358490567%) started, 591 in queue, 48 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 favor_coupling_tensor in 67 seconds [~ 205 test (25.78616352201258%) started, 590 in queue, 48 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 fold_from_loops in 70 seconds [~ 206 test (25.91194968553459%) started, 589 in queue, 48 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 drrafter_setup_ribosome_test in 9 seconds [~ 207 test (26.037735849056602%) started, 588 in queue, 48 running]
Running Test design_glycans
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/design_glycans/command.sh
Finished enzscore_filter_dimetal_sym in 41 seconds [~ 208 test (26.163522012578618%) started, 587 in queue, 48 running]
Finished drrafter_setup_real_test_H_no_init in 8 seconds [~ 208 test (26.163522012578618%) started, 587 in queue, 47 running]
Finished drrafter_setup_real_test_H in 7 seconds [~ 208 test (26.163522012578618%) started, 587 in queue, 46 running]
Running Test database_md5
Running Test ddG_sym
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_md5/command.sh
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_sym/command.sh
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 drrafter_error_estimation in 5 seconds [~ 211 test (26.540880503144653%) started, 584 in queue, 48 running]
Running Test cycpep_rdkit_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cycpep_rdkit_metric/command.sh
Finished energy_based_clustering_alpha_aa in 13 seconds [~ 212 test (26.666666666666668%) started, 583 in queue, 48 running]
Running Test cycpep_design_pipeline
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cycpep_design_pipeline/command.sh
Finished enzscore_filter_dimetal in 39 seconds [~ 213 test (26.79245283018868%) started, 582 in queue, 48 running]
Running Test custom_basetype_packer_palette
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/custom_basetype_packer_palette/command.sh
Finished polyaramid_test_trivial in 199 seconds [~ 214 test (26.91823899371069%) started, 581 in queue, 48 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 farfar_mrna in 68 seconds [~ 215 test (27.044025157232703%) started, 580 in queue, 48 running]
Running Test crosslinkermover_trigonal_pyramidal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_trigonal_pyramidal/command.sh
Finished enumerative_sampling in 50 seconds [~ 216 test (27.169811320754718%) started, 579 in queue, 48 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 ga_ligand_dock_amino_acid in 102 seconds [~ 217 test (27.29559748427673%) started, 578 in queue, 48 running]
Running Test crosslinkermover_trigonal_planar
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_trigonal_planar/command.sh
Finished dihedral_constraint_generator in 33 seconds [~ 218 test (27.42138364779874%) started, 577 in queue, 48 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-RNA in 31 seconds [~ 219 test (27.547169811320753%) started, 576 in queue, 48 running]
Running Test crosslinkermover_tma
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tma/command.sh
Finished swm_dna_loop in 270 seconds [~ 220 test (27.67295597484277%) started, 575 in queue, 48 running]
Running Test crosslinkermover_thioether
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_thioether/command.sh
Finished mp_domain_assembly_FtsQ in 184 seconds [~ 221 test (27.79874213836478%) started, 574 in queue, 48 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 custom_basetype_packer_palette in 37 seconds [~ 222 test (27.92452830188679%) started, 573 in queue, 48 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 genkic_sugars in 127 seconds [~ 223 test (28.050314465408807%) started, 572 in queue, 48 running]
Running Test crosslinkermover_tetrahedral_metal_asp
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal_asp/command.sh
Finished hydrate_relax in 176 seconds [~ 224 test (28.17610062893082%) started, 571 in queue, 48 running]
Running Test crosslinkermover_tetrahedral_metal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_tetrahedral_metal/command.sh
Finished design_w_custom_palette-NCAAs in 57 seconds [~ 225 test (28.30188679245283%) started, 570 in queue, 48 running]
Running Test crosslinkermover_square_pyramidal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_square_pyramidal/command.sh
Finished database_md5 in 56 seconds [~ 226 test (28.427672955974842%) started, 569 in queue, 48 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 design_w_custom_palette-CAAs in 57 seconds [~ 227 test (28.553459119496857%) started, 568 in queue, 48 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_c3_symm in 53 seconds [~ 228 test (28.67924528301887%) started, 567 in queue, 48 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_thioether in 38 seconds [~ 229 test (28.80503144654088%) started, 566 in queue, 48 running]
Running Test crosslinkermover_octahedral
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_octahedral/command.sh
Finished crosslinkermover_trigonal_planar_c3_symm in 48 seconds [~ 230 test (28.930817610062892%) started, 565 in queue, 48 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 evolution in 121 seconds [~ 231 test (29.056603773584907%) started, 564 in queue, 48 running]
Running Test crosslinkermover_1_4_bbmb_c2_symmetry
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crosslinkermover_1_4_bbmb_c2_symmetry/command.sh
Finished crosslinkermover_trigonal_pyramidal in 60 seconds [~ 232 test (29.18238993710692%) started, 563 in queue, 48 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 rnp_ddg_calc_wt in 287 seconds [~ 233 test (29.30817610062893%) started, 562 in queue, 48 running]
Running Test create_sequence_motif
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/create_sequence_motif/command.sh
Finished job_definition_script_vars in 206 seconds [~ 234 test (29.433962264150942%) started, 561 in queue, 48 running]
Running Test create_clash-based_repack_shell
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/create_clash-based_repack_shell/command.sh
Finished crosslinkermover_trigonal_planar in 55 seconds [~ 235 test (29.559748427672957%) started, 560 in queue, 48 running]
Running Test crankshaft_flip
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/crankshaft_flip/command.sh
Finished crosslinkermover_tetrahedral_metal in 35 seconds [~ 236 test (29.68553459119497%) started, 559 in queue, 48 running]
Running Test count_cycpep_sequences
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/count_cycpep_sequences/command.sh
Finished crosslinkermover_tetrahedral_metal_asp in 37 seconds [~ 237 test (29.81132075471698%) started, 558 in queue, 48 running]
Running Test control_flow_rs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/control_flow_rs/command.sh
Finished cycpep_design_pipeline in 86 seconds [~ 238 test (29.937106918238992%) started, 557 in queue, 48 running]
Running Test constraints_metric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/constraints_metric/command.sh
Finished helical_bundle_predict_sequence in 209 seconds [~ 239 test (30.062893081761008%) started, 556 in queue, 48 running]
Running Test coenzymes
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coenzymes/command.sh
Finished cycpep_rdkit_metric in 89 seconds [~ 240 test (30.18867924528302%) started, 555 in queue, 48 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 explicit_membrane in 150 seconds [~ 241 test (30.31446540880503%) started, 554 in queue, 48 running]
Finished code_template_tests_citations in 6 seconds [~ 241 test (30.31446540880503%) started, 554 in queue, 47 running]
Running Test coarse_rna_scoring
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coarse_rna_scoring/command.sh
Running Test cmaes_minimizer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cmaes_minimizer/command.sh
Finished voids_penalty_energy_design in 340 seconds [~ 243 test (30.566037735849058%) started, 552 in queue, 48 running]
Running Test cleanAlignment
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cleanAlignment/command.sh
Finished helical_bundle_predict in 211 seconds [~ 244 test (30.69182389937107%) started, 551 in queue, 48 running]
Running Test cl_complex_rescore
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cl_complex_rescore/command.sh
Finished swm_dna_bridge in 342 seconds [~ 245 test (30.81761006289308%) started, 550 in queue, 48 running]
Finished coenzymes in 13 seconds [~ 245 test (30.81761006289308%) started, 550 in queue, 47 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
Running Test case_sensitive_filenames
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/case_sensitive_filenames/command.sh
/usr/local/bin/git
16590e3c17c8caf165ec5828333b2d229cd190e9
Finished case_sensitive_filenames in 5 seconds [~ 247 test (31.069182389937108%) started, 548 in queue, 48 running]
Running Test cartesianddg
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cartesianddg/command.sh
Finished glycomutagenesis in 201 seconds [~ 248 test (31.19496855345912%) started, 547 in queue, 48 running]
Running Test cart_min_glycans
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cart_min_glycans/command.sh
Finished farnesyl in 172 seconds [~ 249 test (31.32075471698113%) started, 546 in queue, 48 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 create_sequence_motif in 37 seconds [~ 250 test (31.446540880503143%) started, 545 in queue, 48 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 helical_bundle_predict_skipping_residues in 234 seconds [~ 251 test (31.572327044025158%) started, 544 in queue, 48 running]
Finished create_clash-based_repack_shell in 35 seconds [~ 251 test (31.572327044025158%) started, 544 in queue, 47 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
Running Test balancedKIC
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/balancedKIC/command.sh
Finished burial_measure_centroid in 0 seconds [~ 255 test (32.075471698113205%) started, 540 in queue, 48 running]
Running Test autosetup_metals_centroid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/autosetup_metals_centroid/command.sh
Finished cl_complex_rescore in 14 seconds [~ 256 test (32.20125786163522%) started, 539 in queue, 48 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 cmaes_minimizer in 20 seconds [~ 257 test (32.327044025157235%) started, 538 in queue, 48 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 swm_rna_base_pair_constraints in 356 seconds [~ 258 test (32.45283018867924%) started, 537 in queue, 48 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 cycpep_rigid_body_permutation_mover in 119 seconds [~ 259 test (32.57861635220126%) started, 536 in queue, 48 running]
Running Test auto-drrafter_final_results
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/auto-drrafter_final_results/command.sh
Finished helical_bundle_predict_psipred_with_helix_globals in 238 seconds [~ 260 test (32.704402515723274%) started, 535 in queue, 48 running]
Running Test antibody_designer_xml
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_designer_xml/command.sh
Finished cartesianddg in 18 seconds [~ 261 test (32.83018867924528%) started, 534 in queue, 48 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 hbnet_energy_rosettascripts_linear in 241 seconds [~ 264 test (33.20754716981132%) started, 531 in queue, 48 running]
Running Test SSElementSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SSElementSelector/command.sh
Finished coarse_rna_scoring in 40 seconds [~ 265 test (33.333333333333336%) started, 530 in queue, 48 running]
Running Test SID_rescore
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SID_rescore/command.sh
Finished autosetup_metals_centroid in 31 seconds [~ 266 test (33.459119496855344%) started, 529 in queue, 48 running]
Running Test SID_ERMS_prediction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SID_ERMS_prediction/command.sh
Finished helical_bundle_predict_psipred in 259 seconds [~ 267 test (33.58490566037736%) started, 528 in queue, 48 running]
Running Test RunSimpleMetric_b_factor_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RunSimpleMetric_b_factor_test/command.sh
Finished constraints_metric in 60 seconds [~ 268 test (33.710691823899374%) started, 527 in queue, 48 running]
Running Test ResidueDisorder
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ResidueDisorder/command.sh
Finished SID_rescore in 17 seconds [~ 269 test (33.83647798742138%) started, 526 in queue, 48 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_1_4_bbmb_c2_symmetry in 83 seconds [~ 271 test (34.088050314465406%) started, 524 in queue, 48 running]
Running Test N-terminal_acetylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/N-terminal_acetylation/command.sh
Finished rna_denovo_lariat in 359 seconds [~ 272 test (34.21383647798742%) started, 523 in queue, 48 running]
Finished rna_denovo_dna_bridge in 359 seconds [~ 272 test (34.21383647798742%) started, 523 in queue, 47 running]
Running Test InterfaceAnalyzer_metrics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_metrics/command.sh
Running Test InterfaceAnalyzer_ligand
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_ligand/command.sh
Finished ResidueDisorder in 9 seconds [~ 274 test (34.465408805031444%) started, 521 in queue, 48 running]
Running Test HDXEnergy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/HDXEnergy/command.sh
Finished N-terminal_acetylation in 4 seconds [~ 275 test (34.59119496855346%) started, 520 in queue, 48 running]
Running Test FavorSequenceProfileMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FavorSequenceProfileMover/command.sh
Finished SSElementSelector in 31 seconds [~ 276 test (34.716981132075475%) started, 519 in queue, 48 running]
Running Test DumpTrajectoryEnergy_packing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DumpTrajectoryEnergy_packing/command.sh
Finished auto-drrafter_final_results in 45 seconds [~ 277 test (34.84276729559748%) started, 518 in queue, 48 running]
Running Test DumpTrajectoryEnergy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DumpTrajectoryEnergy/command.sh
Finished cart_min_glycans in 57 seconds [~ 278 test (34.9685534591195%) started, 517 in queue, 48 running]
Running Test DNA_methylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DNA_methylation/command.sh
Finished antibody_designer_camelid in 42 seconds [~ 279 test (35.094339622641506%) started, 516 in queue, 48 running]
Running Test ContactMolecularSurface
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ContactMolecularSurface/command.sh
Finished hbnet_energy in 270 seconds [~ 280 test (35.22012578616352%) started, 515 in queue, 48 running]
Running Test CCS_PARCS
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/CCS_PARCS/command.sh
Finished InterfaceAnalyzer_ligand in 17 seconds [~ 281 test (35.34591194968554%) started, 514 in queue, 48 running]
Running Test BFactorSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/BFactorSelector/command.sh
Finished DNA_methylation in 6 seconds [~ 282 test (35.471698113207545%) started, 513 in queue, 48 running]
Running Test AlignPDBInfoToSequences
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AlignPDBInfoToSequences/command.sh
Finished CCS_PARCS in 5 seconds [~ 283 test (35.59748427672956%) started, 512 in queue, 48 running]
Running Test mm_params
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mm_params/command.sh
Finished crankshaft_flip in 92 seconds [~ 284 test (35.723270440251575%) started, 511 in queue, 48 running]
Running Test add_helix_sequence_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/add_helix_sequence_constraints/command.sh
Finished cleanAlignment in 75 seconds [~ 285 test (35.84905660377358%) started, 510 in queue, 48 running]
Running Test autoNOE_rosetta
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/autoNOE_rosetta/command.sh
Finished balancedKIC in 62 seconds [~ 286 test (35.9748427672956%) started, 509 in queue, 48 running]
Running Test bundlegridsampler_composition_energy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_composition_energy/command.sh
Finished RunSimpleMetric_b_factor_test in 41 seconds [~ 287 test (36.100628930817614%) started, 508 in queue, 48 running]
Running Test ligand_dock_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_ensemble/command.sh
Finished FavorSequenceProfileMover in 31 seconds [~ 288 test (36.22641509433962%) started, 507 in queue, 48 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_octahedral_s2_symm in 128 seconds [~ 289 test (36.35220125786164%) started, 506 in queue, 48 running]
Running Test antibody_designer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_designer/command.sh
Finished DumpTrajectoryEnergy in 31 seconds [~ 290 test (36.477987421383645%) started, 505 in queue, 48 running]
Running Test glycan_tree_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_tree_relax/command.sh
Finished crosslinkermover_square_planar_d2_symm in 140 seconds [~ 291 test (36.60377358490566%) started, 504 in queue, 48 running]
Running Test ppi_v3_suiteC
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteC/command.sh
Finished DumpTrajectoryEnergy_packing in 34 seconds [~ 292 test (36.729559748427675%) started, 503 in queue, 48 running]
Running Test swa_rna_erraser
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_erraser/command.sh
Finished InterfaceAnalyzer_metrics in 44 seconds [~ 293 test (36.855345911949684%) started, 502 in queue, 48 running]
Running Test swm_rna_srl_triplet
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_srl_triplet/command.sh
Finished ContactMolecularSurface in 33 seconds [~ 294 test (36.9811320754717%) started, 501 in queue, 48 running]
Running Test dna_interface_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dna_interface_design/command.sh
Finished crosslinkermover_tetrahedral_metal_c2_symmetry in 165 seconds [~ 295 test (37.106918238993714%) started, 500 in queue, 48 running]
Running Test ppi_v3_suiteF
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteF/command.sh
Finished BFactorSelector in 33 seconds [~ 296 test (37.23270440251572%) started, 499 in queue, 48 running]
Running Test validate_database
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/validate_database/command.sh
Finished ga_ligand_dock_macrocycle in 285 seconds [~ 297 test (37.35849056603774%) started, 498 in queue, 48 running]
Running Test ddG_of_mutation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_of_mutation/command.sh
Finished drrafter_run in 215 seconds [~ 298 test (37.484276729559745%) started, 497 in queue, 48 running]
Finished crosslinkermover_tma_symm in 182 seconds [~ 298 test (37.484276729559745%) started, 497 in queue, 47 running]
Running Test swa_protein_loop_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_loop_sampler/command.sh
Running Test composition_energy_layers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/composition_energy_layers/command.sh
Finished HDXEnergy in 52 seconds [~ 300 test (37.735849056603776%) started, 495 in queue, 48 running]
Running Test pertmin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pertmin/command.sh
Finished count_cycpep_sequences in 131 seconds [~ 301 test (37.861635220125784%) started, 494 in queue, 48 running]
Running Test bundlegridsampler_composition_energy_fract_range
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_composition_energy_fract_range/command.sh
Finished buried_unsat_voids_hbnet_design in 106 seconds [~ 302 test (37.9874213836478%) started, 493 in queue, 48 running]
Running Test fiber_diffraction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fiber_diffraction/command.sh
Finished mm_params in 44 seconds [~ 303 test (38.113207547169814%) started, 492 in queue, 48 running]
Running Test simple_cycpep_predict
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict/command.sh
Finished SID_ERMS_prediction in 77 seconds [~ 304 test (38.23899371069182%) started, 491 in queue, 48 running]
Running Test swa_protein_combine_loops
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_combine_loops/command.sh
Finished rnp_ddg_calc_mut in 435 seconds [~ 305 test (38.36477987421384%) started, 490 in queue, 48 running]
Running Test bundlegridsampler_copy_pitch
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_copy_pitch/command.sh
Finished glycopeptidedocking in 328 seconds [~ 306 test (38.490566037735846%) started, 489 in queue, 48 running]
Running Test hotspot_hashing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hotspot_hashing/command.sh
Finished design_glycans in 233 seconds [~ 307 test (38.61635220125786%) started, 488 in queue, 48 running]
Running Test coupled_moves
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/coupled_moves/command.sh
Finished crosslinkermover_tetrahedral_metal_d2_symmetry in 211 seconds [~ 308 test (38.742138364779876%) started, 487 in queue, 48 running]
Running Test app_exception_handling
ulimit -t 7200 && bash /home/benchmark/rosetta/tests/integration/new/app_exception_handling/command.sh
Finished control_flow_rs in 156 seconds [~ 309 test (38.867924528301884%) started, 486 in queue, 48 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 AlignPDBInfoToSequences in 93 seconds [~ 310 test (38.9937106918239%) started, 485 in queue, 48 running]
Running Test motif_dna_packer_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/motif_dna_packer_design/command.sh
Finished rnp_ddg_relax_command_2 in 491 seconds [~ 311 test (39.119496855345915%) started, 484 in queue, 48 running]
Running Test simple_cycpep_predict_anglelength
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_anglelength/command.sh
Finished crosslinkermover_1_4_bbmb_s2_symm in 209 seconds [~ 312 test (39.24528301886792%) started, 483 in queue, 48 running]
Running Test nonideal_rtmin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/nonideal_rtmin/command.sh
Finished crosslinkermover_1_4_bbmb_asymm in 208 seconds [~ 313 test (39.37106918238994%) started, 482 in queue, 48 running]
Running Test mirror_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mirror_symm/command.sh
Finished ga_ligand_dock in 364 seconds [~ 314 test (39.496855345911946%) started, 481 in queue, 48 running]
Running Test simple_cycpep_predict_angle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_angle/command.sh
Finished crosslinkermover_square_pyramidal in 237 seconds [~ 315 test (39.62264150943396%) started, 480 in queue, 48 running]
Running Test simple_cycpep_predict_cartesian
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_cartesian/command.sh
Finished fast_relax_scripts in 365 seconds [~ 316 test (39.74842767295598%) started, 479 in queue, 48 running]
Running Test fiber_diffraction_fad
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fiber_diffraction_fad/command.sh
Finished crosslinkermover_square_planar in 243 seconds [~ 317 test (39.874213836477985%) started, 478 in queue, 48 running]
Running Test rna_puzzle12_P5P6P7_DMS
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_puzzle12_P5P6P7_DMS/command.sh
Finished auto-drrafter_setup_run_R3 in 185 seconds [~ 318 test (40.0%) started, 477 in queue, 48 running]
Running Test ddG_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_ensemble/command.sh
Finished swa_rna_erraser in 105 seconds [~ 319 test (40.125786163522015%) started, 476 in queue, 48 running]
Running Test SnugDock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SnugDock/command.sh
Finished autoNOE_rosetta in 140 seconds [~ 320 test (40.25157232704402%) started, 475 in queue, 48 running]
Running Test rs_loophash
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rs_loophash/command.sh
Finished ddG_sym in 324 seconds [~ 321 test (40.37735849056604%) started, 474 in queue, 48 running]
Running Test hbnet_asymm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_asymm/command.sh
Finished app_exception_handling in 104 seconds [~ 322 test (40.503144654088054%) started, 473 in queue, 48 running]
Running Test swa_protein_CCDclose
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_CCDclose/command.sh
Finished swa_protein_combine_loops in 123 seconds [~ 323 test (40.62893081761006%) started, 472 in queue, 48 running]
Running Test stepwise_lores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/stepwise_lores/command.sh
Finished swa_protein_loop_sampler in 153 seconds [~ 324 test (40.75471698113208%) started, 471 in queue, 48 running]
Running Test rosetta_scripts_loops
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_loops/command.sh
Finished antibody_designer_xml in 243 seconds [~ 325 test (40.880503144654085%) started, 470 in queue, 48 running]
Running Test flexpepdock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/flexpepdock/command.sh
Finished buried_unsat_voids_hbnet_design_symm in 256 seconds [~ 326 test (41.0062893081761%) started, 469 in queue, 48 running]
Running Test simple_glycosylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_glycosylation/command.sh
Finished stepwise_lores in 22 seconds [~ 327 test (41.132075471698116%) started, 468 in queue, 48 running]
Running Test simple_cycpep_predict_tbmb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_tbmb/command.sh
Finished simple_cycpep_predict in 152 seconds [~ 328 test (41.257861635220124%) started, 467 in queue, 48 running]
Running Test simple_cycpep_predict_setting
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_setting/command.sh
Finished crosslinkermover_tma in 362 seconds [~ 329 test (41.38364779874214%) started, 466 in queue, 48 running]
Running Test glycan_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_relax/command.sh
Finished dna_interface_design in 193 seconds [~ 330 test (41.509433962264154%) started, 465 in queue, 48 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 motif_dna_packer_design in 139 seconds [~ 331 test (41.63522012578616%) started, 464 in queue, 48 running]
Running Test vip
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/vip/command.sh
Finished PolarDesign2019 in 256 seconds [~ 332 test (41.76100628930818%) started, 463 in queue, 48 running]
Running Test d_workflow
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/d_workflow/command.sh
Finished simple_cycpep_predict_angle in 120 seconds [~ 333 test (41.886792452830186%) started, 462 in queue, 48 running]
Running Test test1_benchmark
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test1_benchmark/command.sh
Finished antibody_designer in 229 seconds [~ 334 test (42.0125786163522%) started, 461 in queue, 48 running]
Running Test splice_in_4loops_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_in_4loops_shorter/command.sh
Finished bundlegridsampler_composition_energy_fract_range in 214 seconds [~ 335 test (42.138364779874216%) started, 460 in queue, 48 running]
Running Test match_6cpa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_6cpa/command.sh
Finished rna_puzzle12_P5P6P7_DMS in 135 seconds [~ 336 test (42.264150943396224%) started, 459 in queue, 48 running]
Running Test LoopAnalyzer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LoopAnalyzer/command.sh
Finished simple_cycpep_predict_setting in 67 seconds [~ 337 test (42.38993710691824%) started, 458 in queue, 48 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 pertmin in 235 seconds [~ 338 test (42.515723270440255%) started, 457 in queue, 48 running]
Running Test antibody_H3
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_H3/command.sh
Finished simple_cycpep_predict_cartesian in 158 seconds [~ 339 test (42.64150943396226%) started, 456 in queue, 48 running]
Running Test ligand_water_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_water_docking/command.sh
Finished mirror_symm in 176 seconds [~ 340 test (42.76729559748428%) started, 455 in queue, 48 running]
Running Test cyclization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cyclization/command.sh
Finished auto-drrafter_setup_run_R1 in 342 seconds [~ 341 test (42.893081761006286%) started, 454 in queue, 48 running]
Running Test relax_w_allatom_cst
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/relax_w_allatom_cst/command.sh
Finished hbnet_asymm in 136 seconds [~ 342 test (43.0188679245283%) started, 453 in queue, 48 running]
Running Test mr_protocols
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mr_protocols/command.sh
Finished simple_cycpep_predict_anglelength in 202 seconds [~ 343 test (43.144654088050316%) started, 452 in queue, 48 running]
Finished fiber_diffraction_fad in 179 seconds [~ 343 test (43.144654088050316%) started, 452 in queue, 47 running]
Running Test hbnet
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet/command.sh
Running Test supercharge
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/supercharge/command.sh
Finished rs_loophash in 166 seconds [~ 345 test (43.39622641509434%) started, 450 in queue, 48 running]
Running Test glycosylation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycosylation/command.sh
Finished composition_energy_layers in 278 seconds [~ 346 test (43.522012578616355%) started, 449 in queue, 48 running]
Running Test hybridization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hybridization/command.sh
Finished bundlegridsampler_copy_pitch in 264 seconds [~ 347 test (43.64779874213836%) started, 448 in queue, 48 running]
Running Test AnchorFinder
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchorFinder/command.sh
Finished splice_in_4loops_shorter in 73 seconds [~ 348 test (43.77358490566038%) started, 447 in queue, 48 running]
Finished glycosylation in 13 seconds [~ 348 test (43.77358490566038%) started, 447 in queue, 47 running]
Running Test rna_denovo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo/command.sh
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 ppi_v3_suiteF in 300 seconds [~ 350 test (44.0251572327044%) started, 445 in queue, 48 running]
Running Test jd2test_mmCIFin_PDBout
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_mmCIFin_PDBout/command.sh
Finished glycopeptidedocking_diglyco_long in 612 seconds [~ 351 test (44.15094339622642%) started, 444 in queue, 48 running]
Running Test jd2test_mmCIFIO
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_mmCIFIO/command.sh
Finished hotspot_hashing in 283 seconds [~ 352 test (44.276729559748425%) started, 443 in queue, 48 running]
Running Test hts_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hts_io/command.sh
Finished ccd_ends_graft_mover_rs in 413 seconds [~ 353 test (44.40251572327044%) started, 442 in queue, 48 running]
Running Test secondary_structure_output
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/secondary_structure_output/command.sh
Finished dgdp_aio in 522 seconds [~ 354 test (44.528301886792455%) started, 441 in queue, 48 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 simple_cycpep_predict_tbmb in 149 seconds [~ 355 test (44.65408805031446%) started, 440 in queue, 48 running]
Running Test mp_symdock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_symdock/command.sh
Finished rna_puzzle5_p2_GAAA_mini in 23 seconds [~ 356 test (44.77987421383648%) started, 439 in queue, 48 running]
Running Test swa_protein_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_prepack/command.sh
Finished match_6cpa in 88 seconds [~ 357 test (44.905660377358494%) started, 438 in queue, 48 running]
Running Test range_relax_w_cst
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/range_relax_w_cst/command.sh
Finished crosslinkermover_octahedral in 455 seconds [~ 358 test (45.0314465408805%) started, 437 in queue, 48 running]
Running Test generate_6Dloopclose
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/generate_6Dloopclose/command.sh
Finished auto-drrafter_setup_run_R2 in 411 seconds [~ 359 test (45.15723270440252%) started, 436 in queue, 48 running]
Running Test splice_in_4loops_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_in_4loops_longer/command.sh
Finished validate_database in 331 seconds [~ 360 test (45.283018867924525%) started, 435 in queue, 48 running]
Running Test ligand_dock_script
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_script/command.sh
Finished AnchorFinder in 50 seconds [~ 361 test (45.40880503144654%) started, 434 in queue, 48 running]
Running Test ligand_database_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_database_io/command.sh
Finished flexpepdock in 195 seconds [~ 362 test (45.534591194968556%) started, 433 in queue, 48 running]
Running Test remodel_disulfides_rosettascripts
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/remodel_disulfides_rosettascripts/command.sh
Finished swa_rna_gagu_09_sample_virtual_ribose in 173 seconds [~ 363 test (45.660377358490564%) started, 432 in queue, 48 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 ppi_v3_suiteC in 371 seconds [~ 364 test (45.78616352201258%) started, 431 in queue, 48 running]
Running Test ppi_v3_suiteB
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteB/command.sh
Finished add_helix_sequence_constraints_advanced_setup in 381 seconds [~ 365 test (45.911949685534594%) started, 430 in queue, 48 running]
Running Test swm_build_full_model
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_build_full_model/command.sh
Finished perturb_helical_bundle_copying_pitch in 140 seconds [~ 366 test (46.0377358490566%) started, 429 in queue, 48 running]
Running Test swa_protein_cluster
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_protein_cluster/command.sh
Finished swm_rna_srl_triplet in 388 seconds [~ 367 test (46.16352201257862%) started, 428 in queue, 48 running]
Running Test sdf_reader
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sdf_reader/command.sh
Finished LoopAnalyzer in 154 seconds [~ 368 test (46.289308176100626%) started, 427 in queue, 48 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 d_workflow in 179 seconds [~ 369 test (46.41509433962264%) started, 426 in queue, 48 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 splice_in_4loops_longer in 65 seconds [~ 370 test (46.540880503144656%) started, 425 in queue, 48 running]
Running Test mp_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_relax/command.sh
Finished swa_protein_cluster in 15 seconds [~ 371 test (46.666666666666664%) started, 424 in queue, 48 running]
Running Test match_1n9l
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_1n9l/command.sh
Finished swm_build_full_model in 31 seconds [~ 372 test (46.79245283018868%) started, 423 in queue, 48 running]
Running Test bundlegridsampler_epsilon
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_epsilon/command.sh
Finished secondary_structure_output in 88 seconds [~ 373 test (46.918238993710695%) started, 422 in queue, 48 running]
Running Test PDB_diagnostic
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PDB_diagnostic/command.sh
Finished bundlegridsampler_composition_energy in 429 seconds [~ 374 test (47.0440251572327%) started, 421 in queue, 48 running]
Running Test symm_disulfidize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symm_disulfidize/command.sh
Finished hbnet in 130 seconds [~ 375 test (47.16981132075472%) started, 420 in queue, 48 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 dgdp_script in 615 seconds [~ 376 test (47.295597484276726%) started, 419 in queue, 48 running]
Running Test splice_out_H1_H2_same
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H1_H2_same/command.sh
Finished splice_out_L1_L2_shorter in 46 seconds [~ 377 test (47.42138364779874%) started, 418 in queue, 48 running]
Running Test fast_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fast_relax/command.sh
Finished rna_denovo in 120 seconds [~ 378 test (47.54716981132076%) started, 417 in queue, 48 running]
Running Test enzdes
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/enzdes/command.sh
Finished generate_6Dloopclose in 94 seconds [~ 379 test (47.672955974842765%) started, 416 in queue, 48 running]
Running Test batch_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/batch_relax/command.sh
Finished ddG_ensemble in 320 seconds [~ 380 test (47.79874213836478%) started, 415 in queue, 48 running]
Running Test kinemage_grid_output
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/kinemage_grid_output/command.sh
Finished hts_io in 109 seconds [~ 381 test (47.924528301886795%) started, 414 in queue, 48 running]
Running Test remodel_helical_repeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/remodel_helical_repeat/command.sh
Finished ligand_water_docking in 174 seconds [~ 382 test (48.0503144654088%) started, 413 in queue, 48 running]
Running Test threefold_symm_peptide_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/threefold_symm_peptide_design/command.sh
Finished hybridization in 143 seconds [~ 383 test (48.17610062893082%) started, 412 in queue, 48 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 mp_symdock in 113 seconds [~ 384 test (48.301886792452834%) started, 411 in queue, 48 running]
Running Test KIC_with_fragments
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/KIC_with_fragments/command.sh
Finished coupled_moves in 401 seconds [~ 385 test (48.42767295597484%) started, 410 in queue, 48 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 add_helix_sequence_constraints in 460 seconds [~ 386 test (48.55345911949686%) started, 409 in queue, 48 running]
Running Test hshash_utils
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hshash_utils/command.sh
Finished mr_protocols in 175 seconds [~ 387 test (48.679245283018865%) started, 408 in queue, 48 running]
Running Test ppi_v3_suiteE
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteE/command.sh
Finished vip in 230 seconds [~ 388 test (48.80503144654088%) started, 407 in queue, 48 running]
Running Test thermal_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/thermal_sampler/command.sh
Finished PDB_diagnostic in 36 seconds [~ 389 test (48.930817610062896%) started, 406 in queue, 48 running]
Running Test AlterSpecDisruption
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AlterSpecDisruption/command.sh
Finished simple_cycpep_predict_square_pyramidal_metal in 889 seconds [~ 390 test (49.056603773584904%) started, 405 in queue, 48 running]
Running Test ppi_v3_suiteA
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteA/command.sh
Finished swa_protein_CCDclose in 310 seconds [~ 391 test (49.18238993710692%) started, 404 in queue, 48 running]
Running Test dock_with_hotspot_place_simultaneously
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dock_with_hotspot_place_simultaneously/command.sh
Finished hshash_utils in 21 seconds [~ 392 test (49.308176100628934%) started, 403 in queue, 48 running]
Running Test docking_ensemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_ensemble/command.sh
Finished nonideal_rtmin in 380 seconds [~ 393 test (49.43396226415094%) started, 402 in queue, 48 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 splice_out_H1_H2_shorter in 54 seconds [~ 394 test (49.55974842767296%) started, 401 in queue, 48 running]
Running Test pmut_scan
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pmut_scan/command.sh
Finished relax_w_allatom_cst in 203 seconds [~ 395 test (49.685534591194966%) started, 400 in queue, 48 running]
Running Test disulfidize_beta_cys
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/disulfidize_beta_cys/command.sh
Finished rosetta_scripts_loops in 300 seconds [~ 396 test (49.81132075471698%) started, 399 in queue, 48 running]
Running Test swm_l_rna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_l_rna/command.sh
Finished range_relax_w_cst in 145 seconds [~ 397 test (49.937106918238996%) started, 398 in queue, 48 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 splice_out_H1_H2_same in 59 seconds [~ 398 test (50.062893081761004%) started, 397 in queue, 48 running]
Running Test mp_find_interface
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_find_interface/command.sh
Finished splice_out_H1_H2_longer in 80 seconds [~ 399 test (50.18867924528302%) started, 396 in queue, 48 running]
Running Test hotspot_graft
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hotspot_graft/command.sh
Finished rna_denovo_base_pair_constraints in 429 seconds [~ 400 test (50.314465408805034%) started, 395 in queue, 48 running]
Running Test zinc_heterodimer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/zinc_heterodimer/command.sh
Finished kinemage_grid_output in 57 seconds [~ 401 test (50.44025157232704%) started, 394 in queue, 48 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 51 seconds [~ 402 test (50.56603773584906%) started, 393 in queue, 48 running]
Running Test docking_local_refine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_local_refine/command.sh
Finished ligand_dock_script in 154 seconds [~ 403 test (50.691823899371066%) started, 392 in queue, 48 running]
Running Test beta_strand_homodimer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/beta_strand_homodimer/command.sh
Finished ppi_v3_suiteB in 122 seconds [~ 404 test (50.81761006289308%) started, 391 in queue, 48 running]
Running Test simple_cycpep_predict_cispro
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_cispro/command.sh
Finished splice_out_L1_L2_same in 58 seconds [~ 405 test (50.943396226415096%) started, 390 in queue, 48 running]
Running Test TryDisulfPermutations
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/TryDisulfPermutations/command.sh
Finished test1_benchmark in 284 seconds [~ 406 test (51.069182389937104%) started, 389 in queue, 48 running]
Running Test genkic_rama_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_rama_filter/command.sh
Finished sdf_reader in 110 seconds [~ 407 test (51.19496855345912%) started, 388 in queue, 48 running]
Running Test KIC_vicinity
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/KIC_vicinity/command.sh
Finished supercharge in 223 seconds [~ 408 test (51.320754716981135%) started, 387 in queue, 48 running]
Running Test task_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/task_selector/command.sh
Finished swa_protein_prepack in 183 seconds [~ 409 test (51.44654088050314%) started, 386 in queue, 48 running]
Running Test swm_beta_peptide_loop
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_beta_peptide_loop/command.sh
Finished threefold_symm_peptide_design in 75 seconds [~ 410 test (51.57232704402516%) started, 385 in queue, 48 running]
Running Test docking_site_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_site_constraints/command.sh
Finished ligand_database_io in 166 seconds [~ 411 test (51.698113207547166%) started, 384 in queue, 48 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 ddG_of_mutation in 502 seconds [~ 412 test (51.82389937106918%) started, 383 in queue, 48 running]
Running Test rotamer_probability
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rotamer_probability/command.sh
Finished simple_glycosylation in 341 seconds [~ 413 test (51.9496855345912%) started, 382 in queue, 48 running]
Running Test rna_farfar_block_stack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_farfar_block_stack/command.sh
Finished mp_relax in 116 seconds [~ 414 test (52.075471698113205%) started, 381 in queue, 48 running]
Running Test ligand_dock_7cpa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_7cpa/command.sh
Finished SnugDock in 412 seconds [~ 415 test (52.20125786163522%) started, 380 in queue, 48 running]
Running Test hbs_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbs_design/command.sh
Finished bundlegridsampler_epsilon in 116 seconds [~ 416 test (52.327044025157235%) started, 379 in queue, 48 running]
Running Test bundlereporter_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlereporter_filter/command.sh
Finished rna_denovo_RNP_low_res in 92 seconds [~ 417 test (52.45283018867924%) started, 378 in queue, 48 running]
Running Test AnchoredDesign
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchoredDesign/command.sh
Finished dock_with_hotspot_place_simultaneously in 67 seconds [~ 418 test (52.57861635220126%) started, 377 in queue, 48 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 ppi_v3_suiteE in 88 seconds [~ 419 test (52.704402515723274%) started, 376 in queue, 48 running]
Running Test ppi_v3_suiteG
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteG/command.sh
Finished rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation in 213 seconds [~ 420 test (52.83018867924528%) started, 375 in queue, 48 running]
Finished remodel_disulfides_rosettascripts in 171 seconds [~ 420 test (52.83018867924528%) started, 375 in queue, 47 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
Running Test swm_rna_singleloop
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_singleloop/command.sh
Finished genkic_rama_filter in 38 seconds [~ 422 test (53.081761006289305%) started, 373 in queue, 48 running]
Running Test ppi_v3_suiteD
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppi_v3_suiteD/command.sh
Finished remodel_helical_repeat in 110 seconds [~ 423 test (53.20754716981132%) started, 372 in queue, 48 running]
Running Test bundlegridsampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler/command.sh
Finished symm_disulfidize in 129 seconds [~ 424 test (53.333333333333336%) started, 371 in queue, 48 running]
Finished enzdes in 118 seconds [~ 424 test (53.333333333333336%) started, 371 in queue, 47 running]
Running Test simple_cycpep_predict_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_design/command.sh
Running Test rs_flexbbmoves
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rs_flexbbmoves/command.sh
Finished jd2test_mmCIFin_PDBout in 242 seconds [~ 426 test (53.58490566037736%) started, 369 in queue, 48 running]
Running Test swm_protein_loop_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_loop_sampler/command.sh
Finished match_1n9l in 153 seconds [~ 427 test (53.710691823899374%) started, 368 in queue, 48 running]
Running Test peptiderive
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/peptiderive/command.sh
Finished ppi_v3_suiteA in 100 seconds [~ 428 test (53.83647798742138%) started, 367 in queue, 48 running]
Running Test oop_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oop_design/command.sh
Finished disulfidize_beta_cys in 87 seconds [~ 429 test (53.9622641509434%) started, 366 in queue, 48 running]
Running Test kinematic_looprelax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/kinematic_looprelax/command.sh
Finished fiber_diffraction in 537 seconds [~ 430 test (54.088050314465406%) started, 365 in queue, 48 running]
Running Test dock_glycans
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/dock_glycans/command.sh
Finished simple_cycpep_predict_cispro in 65 seconds [~ 431 test (54.21383647798742%) started, 364 in queue, 48 running]
Running Test bundlegridsampler_design_nstruct_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_design_nstruct_mode/command.sh
Finished jd2test_mmCIFIO in 244 seconds [~ 432 test (54.339622641509436%) started, 363 in queue, 48 running]
Running Test backrub_pilot
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backrub_pilot/command.sh
Finished batch_relax in 146 seconds [~ 433 test (54.465408805031444%) started, 362 in queue, 48 running]
Running Test Enzrevert_xml
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/Enzrevert_xml/command.sh
Finished swm_rna_move_inside_helix_by_jump in 106 seconds [~ 434 test (54.59119496855346%) started, 361 in queue, 48 running]
Running Test KIC_refine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/KIC_refine/command.sh
Finished hotspot_graft in 94 seconds [~ 435 test (54.716981132075475%) started, 360 in queue, 48 running]
Running Test next_generation_KIC
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/next_generation_KIC/command.sh
Finished glycan_tree_relax in 573 seconds [~ 436 test (54.84276729559748%) started, 359 in queue, 48 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 swm_beta_peptide_loop in 66 seconds [~ 437 test (54.9685534591195%) started, 358 in queue, 48 running]
Running Test rosie_ligand_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosie_ligand_docking/command.sh
Finished splice_out_L1_L2_longer in 65 seconds [~ 438 test (55.094339622641506%) started, 357 in queue, 48 running]
Running Test rna_denovo_bps
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_bps/command.sh
Finished rna_puzzle11_H2H3H4_run3_connectU40 in 105 seconds [~ 439 test (55.22012578616352%) started, 356 in queue, 48 running]
Running Test features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features/command.sh
Finished KIC_vicinity in 74 seconds [~ 440 test (55.34591194968554%) started, 355 in queue, 48 running]
Running Test cycpep_symmetry_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cycpep_symmetry_filter/command.sh
Finished TryDisulfPermutations in 78 seconds [~ 441 test (55.471698113207545%) started, 354 in queue, 48 running]
Running Test backrub_interface_ddG
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backrub_interface_ddG/command.sh
Finished fast_relax in 158 seconds [~ 442 test (55.59748427672956%) started, 353 in queue, 48 running]
Running Test simple_hbondstoatom
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_hbondstoatom/command.sh
Finished KIC_with_fragments in 144 seconds [~ 443 test (55.723270440251575%) started, 352 in queue, 48 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 UBQ_E2_thioester_extra_bodies in 192 seconds [~ 444 test (55.84905660377358%) started, 351 in queue, 48 running]
Running Test hbonds_sp2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbonds_sp2/command.sh
Finished mp_find_interface in 114 seconds [~ 445 test (55.9748427672956%) started, 350 in queue, 48 running]
Running Test hbonds
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbonds/command.sh
Finished rna_denovo_bps in 13 seconds [~ 446 test (56.100628930817614%) started, 349 in queue, 48 running]
Running Test fixbb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fixbb/command.sh
Finished rna_denovo_RNP_refine_native in 109 seconds [~ 447 test (56.22641509433962%) started, 348 in queue, 48 running]
Running Test entropy_correction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/entropy_correction/command.sh
Finished task_selector in 88 seconds [~ 448 test (56.35220125786164%) started, 347 in queue, 48 running]
Running Test bundlegridsampler_z1_offset
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_z1_offset/command.sh
Finished simple_cycpep_predict_symmetric_sampling in 24 seconds [~ 449 test (56.477987421383645%) started, 346 in queue, 48 running]
Running Test bundlegridsampler_z0_offset
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_z0_offset/command.sh
Finished simple_cycpep_predict_symm_gly in 70 seconds [~ 450 test (56.60377358490566%) started, 345 in queue, 48 running]
Running Test rotamer_recovery
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rotamer_recovery/command.sh
Finished rotamer_probability in 86 seconds [~ 451 test (56.729559748427675%) started, 344 in queue, 48 running]
Running Test rna_assemble
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_assemble/command.sh
Finished rna_farfar_block_stack in 85 seconds [~ 452 test (56.855345911949684%) started, 343 in queue, 48 running]
Running Test place_simultaneously
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/place_simultaneously/command.sh
Finished bundlereporter_filter in 79 seconds [~ 453 test (56.9811320754717%) started, 342 in queue, 48 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 ligand_dock_7cpa in 89 seconds [~ 454 test (57.106918238993714%) started, 341 in queue, 48 running]
Finished simple_cycpep_predict_design in 63 seconds [~ 454 test (57.106918238993714%) started, 341 in queue, 47 running]
Running Test docking_full_protocol
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_full_protocol/command.sh
Running Test UBQ_E2_thioester
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_E2_thioester/command.sh
Finished swm_l_rna in 137 seconds [~ 456 test (57.35849056603774%) started, 339 in queue, 48 running]
Running Test symm_rotamer_boltzmann
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symm_rotamer_boltzmann/command.sh
Finished ppi_v3_suiteG in 78 seconds [~ 457 test (57.484276729559745%) started, 338 in queue, 48 running]
Running Test splice_out_H3_same
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_same/command.sh
Finished docking_site_constraints in 102 seconds [~ 458 test (57.61006289308176%) started, 337 in queue, 48 running]
Running Test membrane_abinitio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/membrane_abinitio/command.sh
Finished rs_flexbbmoves in 70 seconds [~ 459 test (57.735849056603776%) started, 336 in queue, 48 running]
Running Test docking_distance_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_distance_constraints/command.sh
Finished bundlegridsampler in 72 seconds [~ 460 test (57.861635220125784%) started, 335 in queue, 48 running]
Running Test swm_rna_protonated_adenosine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_protonated_adenosine/command.sh
Finished zinc_heterodimer in 137 seconds [~ 461 test (57.9874213836478%) started, 334 in queue, 48 running]
Running Test splice_out_L3_same
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L3_same/command.sh
Finished swm_rna_singleloop in 80 seconds [~ 462 test (58.113207547169814%) started, 333 in queue, 48 running]
Running Test loop_modeling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_modeling/command.sh
Finished ppi_v3_suiteD in 78 seconds [~ 463 test (58.23899371069182%) started, 332 in queue, 48 running]
Running Test ligand_motif_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_motif_design/command.sh
Finished pmut_scan in 151 seconds [~ 464 test (58.36477987421384%) started, 331 in queue, 48 running]
Running Test bin_initialization
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bin_initialization/command.sh
Finished swm_protein_loop_sampler in 66 seconds [~ 465 test (58.490566037735846%) started, 330 in queue, 48 running]
Running Test torsion_restricted_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/torsion_restricted_sampling/command.sh
Finished AlterSpecDisruption in 173 seconds [~ 466 test (58.61635220125786%) started, 329 in queue, 48 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 swa_protein_build_at_Nterminus in 83 seconds [~ 467 test (58.742138364779876%) started, 328 in queue, 48 running]
Running Test sequence_profile_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_profile_constraints/command.sh
Finished AnchoredDesign in 96 seconds [~ 468 test (58.867924528301884%) started, 327 in queue, 48 running]
Running Test rosetta_scripts_include
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_include/command.sh
Finished simple_hbondstoatom in 53 seconds [~ 469 test (58.9937106918239%) started, 326 in queue, 48 running]
Running Test rna_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_design/command.sh
Finished rna_assemble in 34 seconds [~ 470 test (59.119496855345915%) started, 325 in queue, 48 running]
Running Test perturb_helical_bundle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle/command.sh
Finished backrub_interface_ddG in 57 seconds [~ 471 test (59.24528301886792%) started, 324 in queue, 48 running]
Running Test helical_bundle_nonideal
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle_nonideal/command.sh
Finished features in 60 seconds [~ 472 test (59.37106918238994%) started, 323 in queue, 48 running]
Running Test swm_rna_nickedhelix
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_nickedhelix/command.sh
Finished cycpep_symmetry_filter in 61 seconds [~ 473 test (59.496855345911946%) started, 322 in queue, 48 running]
Running Test mf_fixbb_des
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mf_fixbb_des/command.sh
Finished rotamer_recovery in 40 seconds [~ 474 test (59.62264150943396%) started, 321 in queue, 48 running]
Running Test match_xml
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_xml/command.sh
Finished bundlegridsampler_design_nstruct_mode in 77 seconds [~ 475 test (59.74842767295598%) started, 320 in queue, 48 running]
Running Test genkic_lowmemory_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_lowmemory_mode/command.sh
Finished docking_local_refine in 146 seconds [~ 476 test (59.874213836477985%) started, 319 in queue, 48 running]
Running Test flexpepdock_abinitio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/flexpepdock_abinitio/command.sh
Finished inv_kin_lig_loop_design in 62 seconds [~ 477 test (60.0%) started, 318 in queue, 48 running]
Running Test features_parallel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_parallel/command.sh
Finished kinematic_looprelax in 90 seconds [~ 478 test (60.125786163522015%) started, 317 in queue, 48 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 hbs_design in 123 seconds [~ 479 test (60.25157232704402%) started, 316 in queue, 48 running]
Running Test splice_out_H3_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_shorter/command.sh
Finished KIC_refine in 76 seconds [~ 480 test (60.37735849056604%) started, 315 in queue, 48 running]
Running Test splice_out_H3_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_H3_longer/command.sh
Finished hbonds_sp2 in 62 seconds [~ 481 test (60.503144654088054%) started, 314 in queue, 48 running]
Running Test residue_energy_breakdown
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/residue_energy_breakdown/command.sh
Finished Enzrevert_xml in 80 seconds [~ 482 test (60.62893081761006%) started, 313 in queue, 48 running]
Running Test readin_dna_rna_protein
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/readin_dna_rna_protein/command.sh
Finished rosie_ligand_docking in 76 seconds [~ 483 test (60.75471698113208%) started, 312 in queue, 48 running]
Running Test fuzzy
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fuzzy/command.sh
Finished splice_out_H3_same in 44 seconds [~ 484 test (60.880503144654085%) started, 311 in queue, 48 running]
Running Test docking_ensemble_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_ensemble_prepack/command.sh
Finished backrub_pilot in 93 seconds [~ 485 test (61.0062893081761%) started, 310 in queue, 48 running]
Running Test bundlegridsampler_multirepeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_multirepeat/command.sh
Finished bundlegridsampler_z1_offset in 63 seconds [~ 486 test (61.132075471698116%) started, 309 in queue, 48 running]
Running Test ThreadingInputter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ThreadingInputter/command.sh
Finished hbonds in 70 seconds [~ 487 test (61.257861635220124%) started, 308 in queue, 48 running]
Running Test score12_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score12_docking/command.sh
Finished swm_rna_protonated_adenosine in 47 seconds [~ 488 test (61.38364779874214%) started, 307 in queue, 48 running]
Running Test rosetta_scripts_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_setup/command.sh
Finished bundlegridsampler_z0_offset in 62 seconds [~ 489 test (61.509433962264154%) started, 306 in queue, 48 running]
Finished place_simultaneously in 61 seconds [~ 489 test (61.509433962264154%) started, 306 in queue, 47 running]
Running Test pocket_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pocket_relax/command.sh
Running Test mp_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock/command.sh
Finished beta_strand_homodimer in 166 seconds [~ 491 test (61.76100628930818%) started, 304 in queue, 48 running]
Running Test bundlegridsampler_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bundlegridsampler_design/command.sh
Finished next_generation_KIC in 93 seconds [~ 492 test (61.886792452830186%) started, 303 in queue, 48 running]
Running Test UBQ_Gp_LYX-Cterm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_Gp_LYX-Cterm/command.sh
Finished oop_design in 110 seconds [~ 493 test (62.0125786163522%) started, 302 in queue, 48 running]
Running Test LayerDesign
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LayerDesign/command.sh
Finished membrane_abinitio in 62 seconds [~ 494 test (62.138364779874216%) started, 301 in queue, 48 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 swm_protein_move_inside_helix_by_bond in 53 seconds [~ 495 test (62.264150943396224%) started, 300 in queue, 48 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 swm_rna_nickedhelix in 37 seconds [~ 496 test (62.38993710691824%) started, 299 in queue, 48 running]
Running Test jd2test_PDBin_mmCIFout
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_PDBin_mmCIFout/command.sh
Finished docking_ensemble in 212 seconds [~ 497 test (62.515723270440255%) started, 298 in queue, 48 running]
Running Test jd2test_PDBIO
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jd2test_PDBIO/command.sh
Finished dock_glycans in 112 seconds [~ 498 test (62.64150943396226%) started, 297 in queue, 48 running]
Running Test density_refine
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_refine/command.sh
Finished sequence_profile_constraints in 58 seconds [~ 499 test (62.76729559748428%) started, 296 in queue, 48 running]
Finished rosetta_scripts_include in 54 seconds [~ 499 test (62.76729559748428%) started, 296 in queue, 47 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
Running Test LayerSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LayerSelector/command.sh
Finished ligand_motif_design in 64 seconds [~ 501 test (63.0188679245283%) started, 294 in queue, 48 running]
Running Test FloppyTail
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FloppyTail/command.sh
Finished doug_dock_design_min_mod2_cal_cal in 79 seconds [~ 502 test (63.144654088050316%) started, 293 in queue, 48 running]
Running Test threefoldlinkermover_tbmb_symmetric
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/threefoldlinkermover_tbmb_symmetric/command.sh
Finished bin_initialization in 65 seconds [~ 503 test (63.270440251572325%) started, 292 in queue, 48 running]
Running Test swm_rna_loop_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_loop_design/command.sh
Finished splice_out_L3_same in 69 seconds [~ 504 test (63.39622641509434%) started, 291 in queue, 48 running]
Running Test swm_rna_fourwayjunction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_rna_fourwayjunction/command.sh
Finished docking_full_protocol in 79 seconds [~ 505 test (63.522012578616355%) started, 290 in queue, 48 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 splice_out_H3_shorter in 38 seconds [~ 506 test (63.64779874213836%) started, 289 in queue, 48 running]
Running Test posttranslationalmod_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/posttranslationalmod_io/command.sh
Finished helical_bundle_nonideal in 51 seconds [~ 507 test (63.77358490566038%) started, 288 in queue, 48 running]
Running Test motif_score_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/motif_score_filter/command.sh
Finished perturb_helical_bundle in 52 seconds [~ 508 test (63.899371069182386%) started, 287 in queue, 48 running]
Running Test cluster_alns
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster_alns/command.sh
Finished swa_rna_gagu_15_combine_long_loop_sampling in 45 seconds [~ 509 test (64.0251572327044%) started, 286 in queue, 48 running]
Running Test backrub
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backrub/command.sh
Finished fuzzy in 41 seconds [~ 510 test (64.15094339622641%) started, 285 in queue, 48 running]
Running Test antibody_graft
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_graft/command.sh
Finished rna_design in 59 seconds [~ 511 test (64.27672955974843%) started, 284 in queue, 48 running]
Running Test antibody_H3_camelid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_H3_camelid/command.sh
Finished residue_energy_breakdown in 44 seconds [~ 512 test (64.40251572327044%) started, 283 in queue, 48 running]
Running Test score_only_silence
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score_only_silence/command.sh
Finished rosetta_scripts_setup in 32 seconds [~ 513 test (64.52830188679245%) started, 282 in queue, 48 running]
Running Test mf_flexbb_sc
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mf_flexbb_sc/command.sh
Finished genkic_lowmemory_mode in 54 seconds [~ 514 test (64.65408805031447%) started, 281 in queue, 48 running]
Running Test UBQ_Gp_CYD-CYD
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_Gp_CYD-CYD/command.sh
Finished readin_dna_rna_protein in 45 seconds [~ 515 test (64.77987421383648%) started, 280 in queue, 48 running]
Running Test splice_out_L3_longer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L3_longer/command.sh
Finished mp_dock in 35 seconds [~ 516 test (64.90566037735849%) started, 279 in queue, 48 running]
Running Test simple_dna_test
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_dna_test/command.sh
Finished match_xml in 58 seconds [~ 517 test (65.03144654088051%) started, 278 in queue, 48 running]
Running Test molfile_to_params
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/molfile_to_params/command.sh
Finished symm_rotamer_boltzmann in 91 seconds [~ 518 test (65.15723270440252%) started, 277 in queue, 48 running]
Running Test centroid_from_fullatom
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/centroid_from_fullatom/command.sh
Finished mf_fixbb_des in 62 seconds [~ 519 test (65.28301886792453%) started, 276 in queue, 48 running]
Running Test ReadResfile_with_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ReadResfile_with_selector/command.sh
Finished ThreadingInputter in 45 seconds [~ 520 test (65.40880503144655%) started, 275 in queue, 48 running]
Running Test AnchoredPDBCreator
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AnchoredPDBCreator/command.sh
Finished bundlegridsampler_multirepeat in 47 seconds [~ 521 test (65.53459119496856%) started, 274 in queue, 48 running]
Running Test threefoldlinkermover_tbmb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/threefoldlinkermover_tbmb/command.sh
Finished swm_rna_loop_design in 21 seconds [~ 522 test (65.66037735849056%) started, 273 in queue, 48 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 UBQ_E2_thioester in 100 seconds [~ 523 test (65.78616352201257%) started, 272 in queue, 48 running]
Running Test sequence_recovery
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_recovery/command.sh
Finished features_parallel in 65 seconds [~ 524 test (65.9119496855346%) started, 271 in queue, 48 running]
Running Test genkic_bin_perturbing
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_perturbing/command.sh
Finished loop_modeling in 93 seconds [~ 525 test (66.0377358490566%) started, 270 in queue, 48 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 glycan_relax in 515 seconds [~ 526 test (66.16352201257861%) started, 269 in queue, 48 running]
Running Test splice_out_L3_shorter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/splice_out_L3_shorter/command.sh
Finished LayerDesign in 46 seconds [~ 527 test (66.28930817610063%) started, 268 in queue, 48 running]
Running Test ppk
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ppk/command.sh
Finished fixbb in 123 seconds [~ 528 test (66.41509433962264%) started, 267 in queue, 48 running]
Running Test mp_symmetry_load
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_symmetry_load/command.sh
Finished threefoldlinkermover_tbmb_symmetric in 31 seconds [~ 529 test (66.54088050314465%) started, 266 in queue, 48 running]
Finished molfile_to_params in 15 seconds [~ 529 test (66.54088050314465%) started, 266 in queue, 47 running]
Running Test ligand_dock_grid
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ligand_dock_grid/command.sh
Running Test rollmover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rollmover/command.sh
Finished torsion_restricted_sampling in 95 seconds [~ 531 test (66.79245283018868%) started, 264 in queue, 48 running]
Running Test oop_dock_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oop_dock_design/command.sh
Finished entropy_correction in 121 seconds [~ 532 test (66.91823899371069%) started, 263 in queue, 48 running]
Running Test metalloprotein_abrelax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metalloprotein_abrelax/command.sh
Finished score12_docking in 57 seconds [~ 533 test (67.04402515723271%) started, 262 in queue, 48 running]
Finished bundlegridsampler_design in 54 seconds [~ 533 test (67.04402515723271%) started, 262 in queue, 47 running]
Running Test backbonegridsampler_nstruct_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backbonegridsampler_nstruct_mode/command.sh
Running Test backbonegridsampler_multiresidue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backbonegridsampler_multiresidue/command.sh
Finished docking_distance_constraints in 109 seconds [~ 535 test (67.29559748427673%) started, 260 in queue, 48 running]
Running Test LayerDesign_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LayerDesign_symm/command.sh
Finished posttranslationalmod_io in 38 seconds [~ 536 test (67.42138364779875%) started, 259 in queue, 48 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 rna_puzzle6_j67_into_p6p7rigidbody_thread1 in 38 seconds [~ 537 test (67.54716981132076%) started, 258 in queue, 48 running]
Running Test startfrom_file
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/startfrom_file/command.sh
Finished swa_protein_build_at_Cterminus in 51 seconds [~ 538 test (67.67295597484276%) started, 257 in queue, 48 running]
Running Test simple_cycpep_predict_nmethyl
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/simple_cycpep_predict_nmethyl/command.sh
Finished cluster_alns in 38 seconds [~ 539 test (67.79874213836477%) started, 256 in queue, 48 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 motif_score_filter in 39 seconds [~ 540 test (67.9245283018868%) started, 255 in queue, 48 running]
Running Test perturb_helical_bundle_epsilon
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/perturb_helical_bundle_epsilon/command.sh
Finished FloppyTail in 46 seconds [~ 541 test (68.0503144654088%) started, 254 in queue, 48 running]
Running Test mp_mutate_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_mutate_relax/command.sh
Finished jd2test_PDBin_mmCIFout_extra_data_separate in 55 seconds [~ 542 test (68.17610062893081%) started, 253 in queue, 48 running]
Finished mf_flexbb_sc in 34 seconds [~ 542 test (68.17610062893081%) started, 253 in queue, 47 running]
Running Test minimize_with_elec_dens
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/minimize_with_elec_dens/command.sh
Running Test metropolis_hastings
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metropolis_hastings/command.sh
Finished add_constraints_to_current_conformation in 49 seconds [~ 544 test (68.42767295597484%) started, 251 in queue, 48 running]
Running Test fold_cst_new
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fold_cst_new/command.sh
Finished flexpepdock_abinitio in 88 seconds [~ 545 test (68.55345911949685%) started, 250 in queue, 48 running]
Running Test favor_native_residue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/favor_native_residue/command.sh
Finished jd2test_PDBIO in 54 seconds [~ 546 test (68.67924528301887%) started, 249 in queue, 48 running]
Running Test broker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/broker/command.sh
Finished jd2test_PDBin_mmCIFout in 55 seconds [~ 547 test (68.80503144654088%) started, 248 in queue, 48 running]
Running Test bin_perturbation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/bin_perturbation/command.sh
Finished LayerSelector in 53 seconds [~ 548 test (68.93081761006289%) started, 247 in queue, 48 running]
Running Test RBOut
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RBOut/command.sh
Finished swm_rna_fourwayjunction in 49 seconds [~ 549 test (69.05660377358491%) started, 246 in queue, 48 running]
Running Test symmetry_multicomponent
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetry_multicomponent/command.sh
Finished sequence_recovery in 31 seconds [~ 550 test (69.18238993710692%) started, 245 in queue, 48 running]
Running Test symmetrical_residue_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetrical_residue_selector/command.sh
Finished threefoldlinkermover_tbmb in 34 seconds [~ 551 test (69.30817610062893%) started, 244 in queue, 48 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 centroid_from_fullatom in 41 seconds [~ 552 test (69.43396226415095%) started, 243 in queue, 48 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 density_refine in 65 seconds [~ 553 test (69.55974842767296%) started, 242 in queue, 48 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 symmetric_cycpep_align_and_symmetrize in 30 seconds [~ 554 test (69.68553459119497%) started, 241 in queue, 48 running]
Running Test smallmover_resselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/smallmover_resselector/command.sh
Finished UBQ_Gp_LYX-Cterm in 77 seconds [~ 555 test (69.81132075471699%) started, 240 in queue, 48 running]
Finished swa_rna_gagu_13_chunk_combination_and_closure in 37 seconds [~ 555 test (69.81132075471699%) started, 240 in queue, 47 running]
Running Test rna_motif
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_motif/command.sh
Running Test repack_with_elec_dens
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/repack_with_elec_dens/command.sh
Finished simple_cycpep_predict_nmethyl in 18 seconds [~ 557 test (70.062893081761%) started, 238 in queue, 48 running]
Running Test rama_mutation_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rama_mutation_selector/command.sh
Finished score_only_silence in 49 seconds [~ 558 test (70.18867924528301%) started, 237 in queue, 48 running]
Running Test mp_range_relax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_range_relax/command.sh
Finished mp_symmetry_load in 30 seconds [~ 559 test (70.31446540880503%) started, 236 in queue, 48 running]
Running Test min_pack_min
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/min_pack_min/command.sh
Finished pocket_relax in 82 seconds [~ 560 test (70.44025157232704%) started, 235 in queue, 48 running]
Running Test make_symmdef_file
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_symmdef_file/command.sh
Finished ReadResfile_with_selector in 43 seconds [~ 561 test (70.56603773584905%) started, 234 in queue, 48 running]
Running Test genkic_ramaprepro_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_ramaprepro_sampling/command.sh
Finished cyclization in 481 seconds [~ 562 test (70.69182389937107%) started, 233 in queue, 48 running]
Running Test ddG_scan
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ddG_scan/command.sh
Finished antibody_graft in 53 seconds [~ 563 test (70.81761006289308%) started, 232 in queue, 48 running]
Running Test UnsatSelector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UnsatSelector/command.sh
Finished ppk in 36 seconds [~ 564 test (70.94339622641509%) started, 231 in queue, 48 running]
Running Test PeptideCyclizeMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PeptideCyclizeMover/command.sh
Finished simple_dna_test in 54 seconds [~ 565 test (71.06918238993711%) started, 230 in queue, 48 running]
Finished genkic_bin_perturbing in 41 seconds [~ 565 test (71.06918238993711%) started, 230 in queue, 47 running]
Running Test symmetric_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetric_docking/command.sh
Running Test swm_protein_CCDmove
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_CCDmove/command.sh
Finished rollmover in 40 seconds [~ 567 test (71.32075471698113%) started, 228 in queue, 48 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 ligand_dock_grid in 41 seconds [~ 568 test (71.44654088050315%) started, 227 in queue, 48 running]
Running Test seed_ensemble_JD2_JI
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/seed_ensemble_JD2_JI/command.sh
Finished backbonegridsampler_multiresidue in 37 seconds [~ 569 test (71.57232704402516%) started, 226 in queue, 48 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 UBQ_Gp_CYD-CYD in 61 seconds [~ 570 test (71.69811320754717%) started, 225 in queue, 48 running]
Running Test mf_fixbb_sc
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mf_fixbb_sc/command.sh
Finished metalloprotein_abrelax in 42 seconds [~ 571 test (71.82389937106919%) started, 224 in queue, 48 running]
Running Test make_rot_lib
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_rot_lib/command.sh
Finished oop_dock_design in 42 seconds [~ 572 test (71.9496855345912%) started, 223 in queue, 48 running]
Running Test grid_scores_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/grid_scores_features/command.sh
Finished LayerDesign_symm in 36 seconds [~ 573 test (72.0754716981132%) started, 222 in queue, 48 running]
Running Test density_denovo
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_denovo/command.sh
Finished mp_mutate_relax in 30 seconds [~ 574 test (72.20125786163523%) started, 221 in queue, 48 running]
Running Test carbohydrates
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/carbohydrates/command.sh
Finished startfrom_file in 35 seconds [~ 575 test (72.32704402515724%) started, 220 in queue, 48 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 backbonegridsampler_nstruct_mode in 42 seconds [~ 576 test (72.45283018867924%) started, 219 in queue, 48 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 perturb_helical_bundle_epsilon in 33 seconds [~ 577 test (72.57861635220125%) started, 218 in queue, 48 running]
Running Test mp_vis_emb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_vis_emb/command.sh
Finished perturb_helical_bundle_z_offset in 34 seconds [~ 578 test (72.70440251572327%) started, 217 in queue, 48 running]
Running Test mp_score_jd2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_score_jd2/command.sh
Finished swm_rna_move_inside_helix_by_bond in 38 seconds [~ 579 test (72.83018867924528%) started, 216 in queue, 48 running]
Running Test mp_mutate_repack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_mutate_repack/command.sh
Finished rna_motif in 19 seconds [~ 580 test (72.95597484276729%) started, 215 in queue, 48 running]
Running Test metal_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metal_setup/command.sh
Finished symmetrical_residue_selector in 26 seconds [~ 581 test (73.08176100628931%) started, 214 in queue, 48 running]
Running Test helix_from_sequence
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helix_from_sequence/command.sh
Finished bin_perturbation in 33 seconds [~ 582 test (73.20754716981132%) started, 213 in queue, 48 running]
Running Test hbnet_use_input_rot
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbnet_use_input_rot/command.sh
Finished splice_out_L3_shorter in 53 seconds [~ 583 test (73.33333333333333%) started, 212 in queue, 48 running]
Finished RBOut in 31 seconds [~ 583 test (73.33333333333333%) started, 212 in queue, 47 running]
Running Test classic_relax_1a19
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/classic_relax_1a19/command.sh
Running Test buried_area_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/buried_area_filter/command.sh
Finished AnchoredPDBCreator in 61 seconds [~ 585 test (73.58490566037736%) started, 210 in queue, 48 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 splice_out_H3_longer in 119 seconds [~ 586 test (73.71069182389937%) started, 209 in queue, 48 running]
Running Test DARC_make_ray_files
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_make_ray_files/command.sh
Finished fold_cst_new in 41 seconds [~ 587 test (73.83647798742139%) started, 208 in queue, 48 running]
Running Test ConsensusLoopDesign
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ConsensusLoopDesign/command.sh
Finished mp_range_relax in 28 seconds [~ 588 test (73.9622641509434%) started, 207 in queue, 48 running]
Running Test write_mol_file
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/write_mol_file/command.sh
Finished smallmover_resselector in 31 seconds [~ 589 test (74.0880503144654%) started, 206 in queue, 48 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 metropolis_hastings in 44 seconds [~ 590 test (74.21383647798743%) started, 205 in queue, 48 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 mp_vis_emb in 14 seconds [~ 591 test (74.33962264150944%) started, 204 in queue, 48 running]
Running Test surface_docking
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/surface_docking/command.sh
Finished swa_rna_gagu_18_rebuild_bulge in 34 seconds [~ 592 test (74.46540880503144%) started, 203 in queue, 48 running]
Finished mp_score_jd2 in 14 seconds [~ 592 test (74.46540880503144%) started, 203 in queue, 47 running]
Running Test stored_residue_subset
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/stored_residue_subset/command.sh
Running Test rosetta_scripts_hbond_options
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rosetta_scripts_hbond_options/command.sh
Finished symmetry_multicomponent in 41 seconds [~ 594 test (74.71698113207547%) started, 201 in queue, 48 running]
Finished rama_mutation_selector in 32 seconds [~ 594 test (74.71698113207547%) started, 201 in queue, 47 running]
Running Test resource_database_locator
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/resource_database_locator/command.sh
Running Test loop_creation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_creation/command.sh
Finished UnsatSelector in 30 seconds [~ 596 test (74.96855345911949%) started, 199 in queue, 48 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 swa_rna_gagu_10_prepend_and_ccd_close in 36 seconds [~ 597 test (75.09433962264151%) started, 198 in queue, 48 running]
Running Test jscore
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jscore/command.sh
Finished genkic_ramaprepro_sampling in 32 seconds [~ 598 test (75.22012578616352%) started, 197 in queue, 48 running]
Running Test genkic_dihedral_copying
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_dihedral_copying/command.sh
Finished DARC_make_ray_files in 11 seconds [~ 599 test (75.34591194968553%) started, 196 in queue, 48 running]
Running Test density_refine_symm
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_refine_symm/command.sh
Finished splice_out_L3_longer in 82 seconds [~ 600 test (75.47169811320755%) started, 195 in queue, 48 running]
Finished broker in 48 seconds [~ 600 test (75.47169811320755%) started, 195 in queue, 47 running]
Running Test database_session_resource
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_session_resource/command.sh
Running Test copy_rotamer_mover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/copy_rotamer_mover/command.sh
Finished minimize_with_elec_dens in 49 seconds [~ 602 test (75.72327044025157%) started, 193 in queue, 48 running]
Running Test cluster
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster/command.sh
Finished repack_with_elec_dens in 38 seconds [~ 603 test (75.84905660377359%) started, 192 in queue, 48 running]
Running Test broker_membrane
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/broker_membrane/command.sh
Finished swm_protein_move_inside_coiledcoil_by_bond in 43 seconds [~ 604 test (75.9748427672956%) started, 191 in queue, 48 running]
Running Test InterfaceDdG
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceDdG/command.sh
Finished PeptideCyclizeMover in 34 seconds [~ 605 test (76.1006289308176%) started, 190 in queue, 48 running]
Finished DARC_sampling_on_the_fly in 17 seconds [~ 605 test (76.1006289308176%) started, 190 in queue, 47 running]
Running Test test_computed_saxs_spectrum
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_computed_saxs_spectrum/command.sh
Running Test zinc_homodimer_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/zinc_homodimer_design/command.sh
Finished mp_mutate_repack in 21 seconds [~ 607 test (76.35220125786164%) started, 188 in queue, 48 running]
Running Test symmetry_data_resource
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/symmetry_data_resource/command.sh
Finished ddG_scan in 38 seconds [~ 608 test (76.47798742138365%) started, 187 in queue, 48 running]
Running Test mp_transform_optimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_transform_optimize/command.sh
Finished mf_fixbb_sc in 27 seconds [~ 609 test (76.60377358490567%) started, 186 in queue, 48 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 swm_protein_CCDmove in 37 seconds [~ 610 test (76.72955974842768%) started, 185 in queue, 48 running]
Running Test gen_apo_grids
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/gen_apo_grids/command.sh
Finished swa_rna_gagu_23_append_and_kic_close in 36 seconds [~ 611 test (76.85534591194968%) started, 184 in queue, 48 running]
Running Test cluster_filter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cluster_filter/command.sh
Finished grid_scores_features in 33 seconds [~ 612 test (76.98113207547169%) started, 183 in queue, 48 running]
Running Test binselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/binselector/command.sh
Finished swa_rna_gagu_11_append_and_ccd_close in 32 seconds [~ 613 test (77.10691823899371%) started, 182 in queue, 48 running]
Running Test abinitio
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/abinitio/command.sh
Finished metal_setup in 30 seconds [~ 614 test (77.23270440251572%) started, 181 in queue, 48 running]
Finished buried_area_filter in 27 seconds [~ 615 test (77.35849056603773%) started, 180 in queue, 48 running]
Running Test UBQ_E2_thioester_two_ubiquitins
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/UBQ_E2_thioester_two_ubiquitins/command.sh
Running Test StrandHelixGeometryFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/StrandHelixGeometryFilter/command.sh
Finished cluster in 14 seconds [~ 616 test (77.48427672955975%) started, 179 in queue, 48 running]
Running Test StrandCurvatureByLevels
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/StrandCurvatureByLevels/command.sh
Finished symmetric_docking in 42 seconds [~ 617 test (77.61006289308176%) started, 178 in queue, 48 running]
Running Test HelixBendFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/HelixBendFilter/command.sh
Finished helix_from_sequence in 31 seconds [~ 618 test (77.73584905660377%) started, 177 in queue, 48 running]
Running Test zinc_homodimer_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/zinc_homodimer_setup/command.sh
Finished rna_denovo_base_pair_setup in 35 seconds [~ 619 test (77.86163522012579%) started, 176 in queue, 48 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 density_denovo in 38 seconds [~ 620 test (77.9874213836478%) started, 175 in queue, 48 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 jscore in 19 seconds [~ 621 test (78.11320754716981%) started, 174 in queue, 48 running]
Running Test set_torsion
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/set_torsion/command.sh
Finished rna_farfar_syn_chi_res in 42 seconds [~ 622 test (78.23899371069183%) started, 173 in queue, 48 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 swa_rna_gagu_14_combine_long_loop_filtering in 5 seconds [~ 623 test (78.36477987421384%) started, 172 in queue, 48 running]
Running Test referencepose_mutateresidue
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/referencepose_mutateresidue/command.sh
Finished make_rot_lib in 44 seconds [~ 624 test (78.49056603773585%) started, 171 in queue, 48 running]
Running Test recces_turner
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/recces_turner/command.sh
Finished cluster_filter in 12 seconds [~ 625 test (78.61635220125787%) started, 170 in queue, 48 running]
Running Test pocket_measure
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pocket_measure/command.sh
Finished stored_residue_subset in 28 seconds [~ 626 test (78.74213836477988%) started, 169 in queue, 48 running]
Running Test phiselector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phiselector/command.sh
Finished ConsensusLoopDesign in 33 seconds [~ 627 test (78.86792452830188%) started, 168 in queue, 48 running]
Running Test ncaa_fixbb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ncaa_fixbb/command.sh
Finished write_mol_file in 32 seconds [~ 628 test (78.99371069182389%) started, 167 in queue, 48 running]
Running Test mp_dock_setup
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock_setup/command.sh
Finished longest_continuous_polar_segment_filter in 27 seconds [~ 629 test (79.11949685534591%) started, 166 in queue, 48 running]
Running Test helical_bundle
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/helical_bundle/command.sh
Finished copy_rotamer_mover in 27 seconds [~ 630 test (79.24528301886792%) started, 165 in queue, 48 running]
Running Test genkic_bin_setting
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_setting/command.sh
Finished broker_membrane in 24 seconds [~ 631 test (79.37106918238993%) started, 164 in queue, 48 running]
Running Test features_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_pdb/command.sh
Finished carbohydrates in 47 seconds [~ 632 test (79.49685534591195%) started, 163 in queue, 48 running]
Running Test cst_info
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cst_info/command.sh
Finished genkic_dihedral_copying in 29 seconds [~ 633 test (79.62264150943396%) started, 162 in queue, 48 running]
Running Test binselector_probins
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/binselector_probins/command.sh
Finished loop_creation in 32 seconds [~ 634 test (79.74842767295597%) started, 161 in queue, 48 running]
Running Test backbonegridsampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/backbonegridsampler/command.sh
Finished rosetta_scripts_hbond_options in 32 seconds [~ 635 test (79.87421383647799%) started, 160 in queue, 48 running]
Running Test add_job_pair_data
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/add_job_pair_data/command.sh
Finished swa_rna_gagu_22_prepend_and_kic_close in 35 seconds [~ 636 test (80.0%) started, 159 in queue, 48 running]
Running Test SecondaryStructureFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/SecondaryStructureFilter/command.sh
Finished resource_database_locator in 32 seconds [~ 637 test (80.12578616352201%) started, 158 in queue, 48 running]
Running Test OversaturatedHbondAcceptorFilter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/OversaturatedHbondAcceptorFilter/command.sh
Finished favor_native_residue in 79 seconds [~ 638 test (80.25157232704403%) started, 157 in queue, 48 running]
Running Test MutateResidue_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/MutateResidue_selector/command.sh
Finished mp_transform_optimize in 25 seconds [~ 639 test (80.37735849056604%) started, 156 in queue, 48 running]
Running Test LoopLengthChange
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/LoopLengthChange/command.sh
Finished swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide in 36 seconds [~ 640 test (80.50314465408805%) started, 155 in queue, 48 running]
Finished surface_docking in 34 seconds [~ 640 test (80.50314465408805%) started, 155 in queue, 47 running]
Running Test InterfaceAnalyzer_resfile
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_resfile/command.sh
Running Test InterfaceAnalyzer_bothpack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_bothpack/command.sh
Finished database_session_resource in 32 seconds [~ 642 test (80.75471698113208%) started, 153 in queue, 48 running]
Running Test FilterReportAsPoseExtraScoresMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FilterReportAsPoseExtraScoresMover/command.sh
Finished min_pack_min in 66 seconds [~ 643 test (80.88050314465409%) started, 152 in queue, 48 running]
Running Test unfolded_state_energy_calc
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/unfolded_state_energy_calc/command.sh
Finished make_and_perturb_bundle_multirepeat in 27 seconds [~ 644 test (81.00628930817611%) started, 151 in queue, 48 running]
Running Test real_virt_mover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/real_virt_mover/command.sh
Finished density_refine_symm in 34 seconds [~ 645 test (81.13207547169812%) started, 150 in queue, 48 running]
Running Test pwsho
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pwsho/command.sh
Finished gen_apo_grids in 24 seconds [~ 646 test (81.25786163522012%) started, 149 in queue, 48 running]
Running Test mp_interface_statistics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_interface_statistics/command.sh
Finished InterfaceDdG in 32 seconds [~ 647 test (81.38364779874213%) started, 148 in queue, 48 running]
Running Test mp_dock_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_dock_prepack/command.sh
Finished symmetry_data_resource in 32 seconds [~ 648 test (81.50943396226415%) started, 147 in queue, 48 running]
Running Test hbondstoresidue_selector
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hbondstoresidue_selector/command.sh
Finished classic_relax_1a19 in 51 seconds [~ 649 test (81.63522012578616%) started, 146 in queue, 48 running]
Running Test genkic_bin_sampling
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/genkic_bin_sampling/command.sh
Finished zinc_homodimer_setup in 23 seconds [~ 650 test (81.76100628930817%) started, 145 in queue, 48 running]
Running Test PeptideStubMover_prependRepeat
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/PeptideStubMover_prependRepeat/command.sh
Finished binselector in 27 seconds [~ 651 test (81.88679245283019%) started, 144 in queue, 48 running]
Running Test ModifyVariantTypeMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ModifyVariantTypeMover/command.sh
Finished test_computed_saxs_spectrum in 37 seconds [~ 652 test (82.0125786163522%) started, 143 in queue, 48 running]
Running Test InterfaceAnalyzer_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_prepack/command.sh
Finished make_symmdef_file in 76 seconds [~ 653 test (82.13836477987421%) started, 142 in queue, 48 running]
Running Test FlipChirality
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/FlipChirality/command.sh
Finished hbnet_use_input_rot in 59 seconds [~ 654 test (82.26415094339623%) started, 141 in queue, 48 running]
Finished set_torsion in 26 seconds [~ 654 test (82.26415094339623%) started, 141 in queue, 47 running]
Running Test vancomycin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/vancomycin/command.sh
Running Test AddConstraintsToCurrentConformationMover
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/AddConstraintsToCurrentConformationMover/command.sh
Finished StrandHelixGeometryFilter in 31 seconds [~ 656 test (82.51572327044025%) started, 139 in queue, 48 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 abinitio in 32 seconds [~ 657 test (82.64150943396227%) started, 138 in queue, 48 running]
Finished pocket_measure in 20 seconds [~ 658 test (82.76729559748428%) started, 137 in queue, 48 running]
Running Test silent2frag
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/silent2frag/command.sh
Running Test rb_recces
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rb_recces/command.sh
Finished StrandCurvatureByLevels in 32 seconds [~ 659 test (82.89308176100629%) started, 136 in queue, 48 running]
Running Test mpi_multistate_design
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mpi_multistate_design/command.sh
Finished HelixBendFilter in 30 seconds [~ 660 test (83.01886792452831%) started, 135 in queue, 48 running]
Running Test assemble_domains_jd2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/assemble_domains_jd2/command.sh
Finished swa_rna_gagu_12_helix_addition in 29 seconds [~ 661 test (83.14465408805032%) started, 134 in queue, 48 running]
Finished rna_puzzle6_U75G76A77_on_thread1 in 27 seconds [~ 661 test (83.14465408805032%) started, 134 in queue, 47 running]
Running Test antibody_numbering_converter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/antibody_numbering_converter/command.sh
Running Test site_constraint
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/site_constraint/command.sh
Finished referencepose_mutateresidue in 26 seconds [~ 663 test (83.39622641509433%) started, 132 in queue, 48 running]
Running Test rna_farfar_noncanonical_hairpin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_farfar_noncanonical_hairpin/command.sh
Finished mp_interface_statistics in 14 seconds [~ 664 test (83.52201257861635%) started, 131 in queue, 48 running]
Running Test r_pdb2top
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/r_pdb2top/command.sh
Finished mp_dock_setup in 23 seconds [~ 665 test (83.64779874213836%) started, 130 in queue, 48 running]
Running Test pepspec_anchor_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pepspec_anchor_dock/command.sh
Finished mp_dock_prepack in 14 seconds [~ 666 test (83.77358490566037%) started, 129 in queue, 48 running]
Running Test identify_cdr_clusters
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/identify_cdr_clusters/command.sh
Finished helical_bundle in 25 seconds [~ 667 test (83.8993710691824%) started, 128 in queue, 48 running]
Running Test fragment_picker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fragment_picker/command.sh
Finished silent2frag in 6 seconds [~ 668 test (84.0251572327044%) started, 127 in queue, 48 running]
Running Test phosphonate
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/phosphonate/command.sh
Finished phiselector in 27 seconds [~ 669 test (84.15094339622641%) started, 126 in queue, 48 running]
Running Test metalloprotein_broker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/metalloprotein_broker/command.sh
Finished genkic_bin_setting in 25 seconds [~ 670 test (84.27672955974843%) started, 125 in queue, 48 running]
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 0 seconds [~ 671 test (84.40251572327044%) started, 124 in queue, 48 running]
Running Test docking_prepack
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_prepack/command.sh
Finished pwsho in 20 seconds [~ 672 test (84.52830188679245%) started, 123 in queue, 48 running]
Running Test InterfaceAnalyzer_tracer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_tracer/command.sh
Finished zinc_homodimer_design in 50 seconds [~ 673 test (84.65408805031447%) started, 122 in queue, 48 running]
Finished binselector_probins in 25 seconds [~ 673 test (84.65408805031447%) started, 122 in queue, 47 running]
Running Test InterfaceAnalyzer_allscores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer_allscores/command.sh
Running Test InterfaceAnalyzer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/InterfaceAnalyzer/command.sh
Finished recces_turner in 32 seconds [~ 675 test (84.90566037735849%) started, 120 in queue, 48 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 backbonegridsampler in 25 seconds [~ 676 test (85.03144654088051%) started, 119 in queue, 48 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 unfolded_state_energy_calc in 22 seconds [~ 677 test (85.15723270440252%) started, 118 in queue, 48 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_resfile in 24 seconds [~ 678 test (85.28301886792453%) started, 117 in queue, 48 running]
Finished r_pdb2top in 6 seconds [~ 678 test (85.28301886792453%) started, 117 in queue, 47 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
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 InterfaceAnalyzer_bothpack in 25 seconds [~ 680 test (85.53459119496856%) started, 115 in queue, 48 running]
Finished site_constraint in 9 seconds [~ 680 test (85.53459119496856%) started, 115 in queue, 47 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
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 cst_info in 30 seconds [~ 682 test (85.78616352201257%) started, 113 in queue, 48 running]
Running Test struc_set_fragment_picker
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/struc_set_fragment_picker/command.sh
Finished OversaturatedHbondAcceptorFilter in 29 seconds [~ 683 test (85.9119496855346%) started, 112 in queue, 48 running]
Running Test rna_helix
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_helix/command.sh
Finished features_pdb in 32 seconds [~ 684 test (86.0377358490566%) started, 111 in queue, 48 running]
Finished add_job_pair_data in 30 seconds [~ 684 test (86.0377358490566%) started, 111 in queue, 47 running]
Running Test rna_denovo_grid_vdw
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_grid_vdw/command.sh
Running Test hotspot_stub_constraints
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hotspot_stub_constraints/command.sh
Finished MutateResidue_selector in 30 seconds [~ 686 test (86.28930817610063%) started, 109 in queue, 48 running]
Running Test glycan_clash_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/glycan_clash_check/command.sh
Finished SecondaryStructureFilter in 31 seconds [~ 687 test (86.41509433962264%) started, 108 in queue, 48 running]
Running Test geometric_solvation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/geometric_solvation/command.sh
Finished ligand_dock_ensemble in 845 seconds [~ 688 test (86.54088050314465%) started, 107 in queue, 48 running]
Running Test ProQ
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ProQ/command.sh
Finished LoopLengthChange in 30 seconds [~ 689 test (86.66666666666667%) started, 106 in queue, 48 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 FilterReportAsPoseExtraScoresMover in 29 seconds [~ 690 test (86.79245283018868%) started, 105 in queue, 48 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 hbondstoresidue_selector in 26 seconds [~ 691 test (86.91823899371069%) started, 104 in queue, 48 running]
Running Test swa_rna_gagu_19_prepend_floating_base_by_jump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_gagu_19_prepend_floating_base_by_jump/command.sh
Finished InterfaceAnalyzer_prepack in 21 seconds [~ 692 test (87.04402515723271%) started, 103 in queue, 48 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 metalloprotein_broker in 11 seconds [~ 693 test (87.16981132075472%) started, 102 in queue, 48 running]
Running Test sequence_tolerance
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sequence_tolerance/command.sh
Finished genkic_bin_sampling in 28 seconds [~ 694 test (87.29559748427673%) started, 101 in queue, 48 running]
Running Test score_jd2
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score_jd2/command.sh
Finished antibody_numbering_converter in 18 seconds [~ 695 test (87.42138364779875%) started, 100 in queue, 48 running]
Running Test orbitals
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/orbitals/command.sh
Finished ModifyVariantTypeMover in 25 seconds [~ 696 test (87.54716981132076%) started, 99 in queue, 48 running]
Running Test mp_transform
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_transform/command.sh
Finished real_virt_mover in 33 seconds [~ 697 test (87.67295597484276%) started, 98 in queue, 48 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_03_append_to_silent in 21 seconds [~ 698 test (87.79874213836477%) started, 97 in queue, 48 running]
Running Test fold_and_dock
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fold_and_dock/command.sh
Finished fragment_picker in 15 seconds [~ 699 test (87.9245283018868%) started, 96 in queue, 48 running]
Running Test extract_atomtree_diffs
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/extract_atomtree_diffs/command.sh
Finished backrub in 154 seconds [~ 700 test (88.0503144654088%) started, 95 in queue, 48 running]
Running Test docking_low_res
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_low_res/command.sh
Finished phosphonate in 16 seconds [~ 701 test (88.17610062893081%) started, 94 in queue, 48 running]
Running Test swm_protein_preminimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_preminimize/command.sh
Finished pepspec_anchor_dock in 19 seconds [~ 702 test (88.30188679245283%) started, 93 in queue, 48 running]
Finished identify_cdr_clusters in 18 seconds [~ 702 test (88.30188679245283%) started, 93 in queue, 47 running]
Running Test swm_protein_from_scratch
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swm_protein_from_scratch/command.sh
Running Test swa_rna_loop_clusterer
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_loop_clusterer/command.sh
Finished PeptideStubMover_prependRepeat in 30 seconds [~ 704 test (88.55345911949685%) started, 91 in queue, 48 running]
Running Test shobuns
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/shobuns/command.sh
Finished assemble_domains_jd2 in 23 seconds [~ 705 test (88.67924528301887%) started, 90 in queue, 48 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_21_prepend_dinucleotide_on_dinucleotide_by_jump in 16 seconds [~ 706 test (88.80503144654088%) started, 89 in queue, 48 running]
Running Test rna_minimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_minimize/command.sh
Finished rb_recces in 26 seconds [~ 707 test (88.93081761006289%) started, 88 in queue, 48 running]
Finished InterfaceAnalyzer_tracer in 18 seconds [~ 707 test (88.93081761006289%) started, 88 in queue, 47 running]
Running Test rna_denovo_bps_helix_ends
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_denovo_bps_helix_ends/command.sh
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 swa_rna_gagu_05_prepend_to_5primeterminus in 16 seconds [~ 709 test (89.18238993710692%) started, 86 in queue, 48 running]
Running Test pna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pna/command.sh
Finished swa_rna_gagu_08_append_dinucleotide in 17 seconds [~ 710 test (89.30817610062893%) started, 85 in queue, 48 running]
Finished swa_rna_gagu_06_append_to_3primeterminus in 17 seconds [~ 710 test (89.30817610062893%) started, 85 in queue, 47 running]
Running Test per_residue_energies
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/per_residue_energies/command.sh
Running Test match_1c2t
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/match_1c2t/command.sh
Finished struc_set_fragment_picker in 14 seconds [~ 712 test (89.55974842767296%) started, 83 in queue, 48 running]
Finished glycan_clash_check in 12 seconds [~ 712 test (89.55974842767296%) started, 83 in queue, 47 running]
Running Test jrelax
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/jrelax/command.sh
Running Test ig_dump
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ig_dump/command.sh
Finished InterfaceAnalyzer_allscores in 18 seconds [~ 714 test (89.81132075471699%) started, 81 in queue, 48 running]
Running Test erraser_minimize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/erraser_minimize/command.sh
Finished swa_rna_loop_clusterer in 4 seconds [~ 715 test (89.937106918239%) started, 80 in queue, 48 running]
Running Test density_tools
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/density_tools/command.sh
Finished FlipChirality in 31 seconds [~ 716 test (90.062893081761%) started, 79 in queue, 48 running]
Running Test database_jd2_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_jd2_io/command.sh
Finished swa_rna_gagu_02_prepend in 17 seconds [~ 717 test (90.18867924528301%) started, 78 in queue, 48 running]
Running Test database_jd2_compact_io
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/database_jd2_compact_io/command.sh
Finished AddConstraintsToCurrentConformationMover in 30 seconds [~ 718 test (90.31446540880503%) started, 77 in queue, 48 running]
Finished swa_rna_gagu_17_append_floating_base in 19 seconds [~ 718 test (90.31446540880503%) started, 77 in queue, 47 running]
Running Test angle_recovery_stats
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/angle_recovery_stats/command.sh
Running Test c-term_conjugation
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/c-term_conjugation/command.sh
Finished mpi_multistate_design in 28 seconds [~ 720 test (90.56603773584905%) started, 75 in queue, 48 running]
Running Test swa_rna_loop_sampler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/swa_rna_loop_sampler/command.sh
Finished swa_rna_gagu_01_append in 18 seconds [~ 721 test (90.69182389937107%) started, 74 in queue, 48 running]
Finished geometric_solvation in 14 seconds [~ 721 test (90.69182389937107%) started, 74 in queue, 47 running]
Running Test mg_modeler
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mg_modeler/command.sh
Running Test gen_lig_grids
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/gen_lig_grids/command.sh
Finished rna_denovo_grid_vdw in 15 seconds [~ 723 test (90.94339622641509%) started, 72 in queue, 48 running]
Running Test distances
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/distances/command.sh
Finished ProQ in 15 seconds [~ 724 test (91.06918238993711%) started, 71 in queue, 48 running]
Running Test cs_rosetta_rna
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cs_rosetta_rna/command.sh
Finished antibody_H3 in 604 seconds [~ 725 test (91.19496855345912%) started, 70 in queue, 48 running]
Finished UBQ_E2_thioester_two_ubiquitins in 64 seconds [~ 725 test (91.19496855345912%) started, 70 in queue, 47 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
Running Test super_aln
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/super_aln/command.sh
Finished fragmentpicker_integration_demo in 11 seconds [~ 727 test (91.44654088050315%) started, 68 in queue, 48 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 hotspot_stub_constraints in 17 seconds [~ 728 test (91.57232704402516%) started, 67 in queue, 48 running]
Running Test pH_mode
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pH_mode/command.sh
Finished swa_rna_gagu_20_append_floating_base_by_jump in 16 seconds [~ 729 test (91.69811320754717%) started, 66 in queue, 48 running]
Finished mp_transform in 12 seconds [~ 729 test (91.69811320754717%) started, 66 in queue, 47 running]
Running Test header_using_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/header_using_check/command.sh
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 header_using_check in 0 seconds [~ 731 test (91.9496855345912%) started, 64 in queue, 48 running]
Running Test docking_local_refine_min
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/docking_local_refine_min/command.sh
Finished docking_prepack in 25 seconds [~ 732 test (92.0754716981132%) started, 63 in queue, 48 running]
Finished rna_helix in 19 seconds [~ 732 test (92.0754716981132%) started, 63 in queue, 47 running]
Running Test sweep_respair_energies
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/sweep_respair_energies/command.sh
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 fold_and_dock in 12 seconds [~ 734 test (92.32704402515724%) started, 61 in queue, 48 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 swa_rna_gagu_19_prepend_floating_base_by_jump in 16 seconds [~ 735 test (92.45283018867924%) started, 60 in queue, 48 running]
Running Test pocket_suggest_targets
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/pocket_suggest_targets/command.sh
Finished swa_rna_gagu_07_prepend_dinucleotide in 16 seconds [~ 736 test (92.57861635220125%) started, 59 in queue, 48 running]
Running Test mp_loadtime
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_loadtime/command.sh
Finished angle_recovery_stats in 5 seconds [~ 737 test (92.70440251572327%) started, 58 in queue, 48 running]
Running Test mg_modeler_lores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mg_modeler_lores/command.sh
Finished extract_atomtree_diffs in 14 seconds [~ 738 test (92.83018867924528%) started, 57 in queue, 48 running]
Running Test measure_lcaa_radii
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/measure_lcaa_radii/command.sh
Finished swm_rna_move_align_dock in 20 seconds [~ 739 test (92.95597484276729%) started, 56 in queue, 48 running]
Running Test contactMap
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/contactMap/command.sh
Finished sequence_tolerance in 18 seconds [~ 740 test (93.08176100628931%) started, 55 in queue, 48 running]
Finished shobuns in 12 seconds [~ 740 test (93.08176100628931%) started, 55 in queue, 47 running]
Running Test buried_unsat_kinemage
Running Test constel
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/constel/command.sh
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/buried_unsat_kinemage/command.sh
Finished swm_protein_preminimize in 14 seconds [~ 742 test (93.33333333333333%) started, 53 in queue, 48 running]
Finished rna_ribosome_tether in 13 seconds [~ 742 test (93.33333333333333%) started, 53 in queue, 47 running]
Running Test RescorePDDF
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/RescorePDDF/command.sh
Running Test template_features
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/template_features/command.sh
Finished swa_rna_gagu_04_clustering in 4 seconds [~ 744 test (93.58490566037736%) started, 51 in queue, 48 running]
Running Test noe_assignment
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/noe_assignment/command.sh
Finished rna_denovo_bps_helix_ends in 11 seconds [~ 745 test (93.71069182389937%) started, 50 in queue, 48 running]
Running Test motif_extraction
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/motif_extraction/command.sh
Finished super_aln in 6 seconds [~ 746 test (93.83647798742139%) started, 49 in queue, 48 running]
Running Test cstfile_to_theozyme_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/cstfile_to_theozyme_pdb/command.sh
Finished orbitals in 19 seconds [~ 747 test (93.9622641509434%) started, 48 in queue, 48 running]
Finished rna_denovo_bps_fixed_ends in 12 seconds [~ 747 test (93.9622641509434%) started, 48 in queue, 47 running]
Running Test rna_screen_phosphates
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_screen_phosphates/command.sh
Running Test rna_score
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_score/command.sh
Finished select_best_unique_ligand_poses in 6 seconds [~ 749 test (94.21383647798743%) started, 46 in queue, 48 running]
Running Test nucleobase_sample_around
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/nucleobase_sample_around/command.sh
Finished vancomycin in 41 seconds [~ 750 test (94.33962264150944%) started, 45 in queue, 48 running]
Finished c-term_conjugation in 10 seconds [~ 750 test (94.33962264150944%) started, 45 in queue, 47 running]
Running Test fit_helixparams_rms
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams_rms/command.sh
Running Test cluster_calibur
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 [~ 752 test (94.59119496855345%) started, 43 in queue, 48 running]
Running Test DARC_shapeonly
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_shapeonly/command.sh
Finished jrelax in 13 seconds [~ 753 test (94.71698113207547%) started, 42 in queue, 48 running]
Finished ig_dump in 13 seconds [~ 753 test (94.71698113207547%) started, 42 in queue, 47 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
Running Test test_idealize
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_idealize/command.sh
grep: full_minimize_temp_1.out: No such file or directory
Finished per_residue_energies in 14 seconds [~ 755 test (94.96855345911949%) started, 40 in queue, 48 running]
Finished erraser_minimize in 13 seconds [~ 755 test (94.96855345911949%) started, 40 in queue, 47 running]
Running Test report_hbonds_for_plugin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/report_hbonds_for_plugin/command.sh
Running Test per_residue_sc_sasa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/per_residue_sc_sasa/command.sh
Finished match_1c2t in 14 seconds [~ 757 test (95.22012578616352%) started, 38 in queue, 48 running]
Running Test oop_create
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/oop_create/command.sh
Finished docking_low_res in 19 seconds [~ 758 test (95.34591194968553%) started, 37 in queue, 48 running]
Running Test minimize_6Dloopclose
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/minimize_6Dloopclose/command.sh
Finished sweep_respair_energies in 8 seconds [~ 759 test (95.47169811320755%) started, 36 in queue, 48 running]
Running Test ld_converter
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ld_converter/command.sh
Finished swa_rna_loop_sampler in 13 seconds [~ 760 test (95.59748427672956%) started, 35 in queue, 48 running]
Running Test features_database_schema
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_database_schema/command.sh
Finished gen_lig_grids in 13 seconds [~ 761 test (95.72327044025157%) started, 34 in queue, 48 running]
Running Test centroid_disulfide_scores
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/centroid_disulfide_scores/command.sh
Finished distances in 12 seconds [~ 762 test (95.84905660377359%) started, 33 in queue, 48 running]
Finished mp_loadtime in 8 seconds [~ 762 test (95.84905660377359%) started, 33 in queue, 47 running]
Finished contactMap in 6 seconds [~ 762 test (95.84905660377359%) started, 33 in queue, 46 running]
Running Test rna_suitename
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_suitename/command.sh
Running Test DARC_electrostatics
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/DARC_electrostatics/command.sh
Running Test rna_add_WC_stats
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_add_WC_stats/command.sh
Finished pH_mode in 10 seconds [~ 765 test (96.22641509433963%) started, 30 in queue, 48 running]
Running Test rings
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rings/command.sh
Finished density_tools in 14 seconds [~ 766 test (96.35220125786164%) started, 29 in queue, 48 running]
Running Test ralford_dump_rotamers
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/ralford_dump_rotamers/command.sh
Finished cs_rosetta_rna in 12 seconds [~ 767 test (96.47798742138365%) started, 28 in queue, 48 running]
Running Test mp_span_from_pdb
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/mp_span_from_pdb/command.sh
Finished template_features in 6 seconds [~ 768 test (96.60377358490567%) started, 27 in queue, 48 running]
Running Test make_exemplar
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/make_exemplar/command.sh
Finished score_jd2 in 24 seconds [~ 769 test (96.72955974842768%) started, 26 in queue, 48 running]
Finished rotamer_recovery_compare_two_structures in 12 seconds [~ 769 test (96.72955974842768%) started, 26 in queue, 47 running]
Running Test loop_hash
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/loop_hash/command.sh
Running Test fit_helixparams_a3b
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/fit_helixparams_a3b/command.sh
Finished mg_modeler in 15 seconds [~ 771 test (96.98113207547169%) started, 24 in queue, 48 running]
Running Test code_template_tests_src
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_src/command.sh
Finished swm_rna_move_two_strands in 12 seconds [~ 772 test (97.10691823899371%) started, 23 in queue, 48 running]
Running Test calculate_sasa
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/calculate_sasa/command.sh
Finished cstfile_to_theozyme_pdb in 6 seconds [~ 773 test (97.23270440251572%) started, 22 in queue, 48 running]
Running Test CCD_loop_closure
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/CCD_loop_closure/command.sh
Finished fix_alignment_to_match_pdb in 12 seconds [~ 774 test (97.35849056603773%) started, 21 in queue, 48 running]
Running Test test_d_l_readin
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/test_d_l_readin/command.sh
Finished DARC_shapeonly in 6 seconds [~ 775 test (97.48427672955975%) started, 20 in queue, 48 running]
Running Test rna_cluster
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/rna_cluster/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 swm_protein_from_scratch in 22 seconds [~ 776 test (97.61006289308176%) started, 19 in queue, 48 running]
Finished mp_span_from_pdb in 2 seconds [~ 776 test (97.61006289308176%) started, 19 in queue, 47 running]
Finished code_template_tests_src in 1 seconds [~ 776 test (97.61006289308176%) started, 19 in queue, 46 running]
Running Test number_of_residuetypes
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/number_of_residuetypes/command.sh
Running Test r_rmsf
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/r_rmsf/command.sh
Running Test non-canonical_connectivities
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/non-canonical_connectivities/command.sh
Finished rna_minimize_6D_loop_close in 5 seconds [~ 779 test (97.9874213836478%) started, 16 in queue, 48 running]
Finished report_hbonds_for_plugin in 5 seconds [~ 779 test (97.9874213836478%) started, 16 in queue, 47 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 rna_minimize in 21 seconds [~ 781 test (98.23899371069183%) started, 14 in queue, 48 running]
Finished per_residue_sc_sasa in 5 seconds [~ 781 test (98.23899371069183%) started, 14 in queue, 47 running]
Running Test BuildPeptide
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/BuildPeptide/command.sh
Running Test score_aln
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/score_aln/command.sh
Finished minimize_6Dloopclose in 5 seconds [~ 783 test (98.49056603773585%) started, 12 in queue, 48 running]
Finished loop_hash in 2 seconds [~ 783 test (98.49056603773585%) started, 12 in queue, 47 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 score_aln in 0 seconds [~ 785 test (98.74213836477988%) started, 10 in queue, 48 running]
Finished mp_quick_relax in 0 seconds [~ 785 test (98.74213836477988%) started, 10 in queue, 47 running]
Running Test features_scientific_benchmark
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/features_scientific_benchmark/command.sh
Running Test hierarchical_clustering
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/hierarchical_clustering/command.sh
Finished pocket_suggest_targets in 12 seconds [~ 787 test (98.99371069182389%) started, 8 in queue, 48 running]
Finished motif_extraction in 9 seconds [~ 787 test (98.99371069182389%) started, 8 in queue, 47 running]
Finished rna_suitename in 4 seconds [~ 787 test (98.99371069182389%) started, 8 in queue, 46 running]
Finished rna_add_WC_stats in 4 seconds [~ 787 test (98.99371069182389%) started, 8 in queue, 45 running]
Finished features_scientific_benchmark in 0 seconds [~ 787 test (98.99371069182389%) started, 8 in queue, 44 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
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
Running Test code_template_tests_app
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/code_template_tests_app/command.sh
Finished features_postgres in 0 seconds [~ 792 test (99.62264150943396%) started, 3 in queue, 48 running]
Finished code_template_tests_unit in 0 seconds [~ 792 test (99.62264150943396%) started, 3 in queue, 47 running]
Running Test central_class_modification
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/central_class_modification/command.sh
Running Test Werror_check
ulimit -t 3600 && bash /home/benchmark/rosetta/tests/integration/new/Werror_check/command.sh
Finished noe_assignment in 9 seconds [~ 794 test (99.87421383647799%) started, 1 in queue, 48 running]
Finished test_idealize in 6 seconds [~ 794 test (99.87421383647799%) started, 1 in queue, 47 running]
Finished hierarchical_clustering in 0 seconds [~ 794 test (99.87421383647799%) started, 1 in queue, 46 running]
Finished central_class_modification in 0 seconds [~ 794 test (99.87421383647799%) started, 1 in queue, 45 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
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 docking_local_refine_min in 14 seconds [~ 795 test (100.0%) started, 0 in queue, 45 running]
Finished centroid_disulfide_scores in 5 seconds [~ 795 test (100.0%) started, 0 in queue, 44 running]
Finished extract_pdbs in 0 seconds [~ 795 test (100.0%) started, 0 in queue, 43 running]
Finished crossaln in 0 seconds [~ 795 test (100.0%) started, 0 in queue, 42 running]
Finished code_template_tests_app in 0 seconds [~ 795 test (100.0%) started, 0 in queue, 41 running]
Finished Werror_check in 0 seconds [~ 795 test (100.0%) started, 0 in queue, 40 running]
Finished RescoreSAXS in 0 seconds [~ 795 test (100.0%) started, 0 in queue, 39 running]
Finished HOW_TO_MAKE_TESTS in 0 seconds [~ 795 test (100.0%) started, 0 in queue, 38 running]
Finished mg_modeler_lores in 13 seconds [~ 795 test (100.0%) started, 0 in queue, 37 running]
Finished RescorePDDF in 10 seconds [~ 795 test (100.0%) started, 0 in queue, 36 running]
Finished fit_helixparams_rms in 8 seconds [~ 795 test (100.0%) started, 0 in queue, 35 running]
Finished DARC_electrostatics in 5 seconds [~ 795 test (100.0%) started, 0 in queue, 34 running]
Finished combine_silent in 1 seconds [~ 795 test (100.0%) started, 0 in queue, 33 running]
Finished ralford_dump_rotamers in 5 seconds [~ 795 test (100.0%) started, 0 in queue, 32 running]
Finished fit_helixparams_a3b in 4 seconds [~ 795 test (100.0%) started, 0 in queue, 31 running]
Finished rna_screen_phosphates in 9 seconds [~ 795 test (100.0%) started, 0 in queue, 30 running]
Finished nucleobase_sample_around in 8 seconds [~ 795 test (100.0%) started, 0 in queue, 29 running]
Finished rings in 5 seconds [~ 795 test (100.0%) started, 0 in queue, 28 running]
Finished calculate_sasa in 3 seconds [~ 795 test (100.0%) started, 0 in queue, 27 running]
Finished fit_helixparams in 2 seconds [~ 795 test (100.0%) started, 0 in queue, 26 running]
Finished oop_create in 7 seconds [~ 795 test (100.0%) started, 0 in queue, 25 running]
Finished buried_unsat_kinemage in 12 seconds [~ 795 test (100.0%) started, 0 in queue, 24 running]
Finished test_d_l_readin in 3 seconds [~ 795 test (100.0%) started, 0 in queue, 23 running]
Finished measure_lcaa_radii in 13 seconds [~ 795 test (100.0%) started, 0 in queue, 22 running]
Finished ld_converter in 7 seconds [~ 795 test (100.0%) started, 0 in queue, 21 running]
Finished number_of_residuetypes in 3 seconds [~ 795 test (100.0%) started, 0 in queue, 20 running]
Finished constel in 12 seconds [~ 795 test (100.0%) started, 0 in queue, 19 running]
Finished rna_score in 10 seconds [~ 795 test (100.0%) started, 0 in queue, 18 running]
Finished rna_cluster in 3 seconds [~ 795 test (100.0%) started, 0 in queue, 17 running]
Finished BuildPeptide in 3 seconds [~ 795 test (100.0%) started, 0 in queue, 16 running]
Finished r_rmsf in 3 seconds [~ 795 test (100.0%) started, 0 in queue, 15 running]
Finished CCD_loop_closure in 5 seconds [~ 795 test (100.0%) started, 0 in queue, 14 running]
Finished database_jd2_io in 22 seconds [~ 795 test (100.0%) started, 0 in queue, 13 running]
Finished database_jd2_compact_io in 22 seconds [~ 795 test (100.0%) started, 0 in queue, 12 running]
Finished make_exemplar in 7 seconds [~ 795 test (100.0%) started, 0 in queue, 11 running]
Finished features_database_schema in 10 seconds [~ 795 test (100.0%) started, 0 in queue, 10 running]
Finished rosetta_scripts_info in 7 seconds [~ 795 test (100.0%) started, 0 in queue, 9 running]
Finished non-canonical_connectivities in 8 seconds [~ 795 test (100.0%) started, 0 in queue, 8 running]
Finished antibody_H3_camelid in 188 seconds [~ 795 test (100.0%) started, 0 in queue, 7 running]
Finished InterfaceAnalyzer in 49 seconds [~ 795 test (100.0%) started, 0 in queue, 6 running]
Finished rna_farfar_noncanonical_hairpin in 59 seconds [~ 795 test (100.0%) started, 0 in queue, 5 running]
Finished seed_ensemble_JD2_JI in 133 seconds [~ 795 test (100.0%) started, 0 in queue, 4 running]
Finished ncaa_fixbb in 89 seconds [~ 795 test (100.0%) started, 0 in queue, 3 running]
Finished pna in 44 seconds [~ 795 test (100.0%) started, 0 in queue, 2 running]
Finished docking_ensemble_prepack in 258 seconds [~ 795 test (100.0%) started, 0 in queue, 1 running]
Finished peptiderive in 419 seconds [~ 795 test (100.0%) started, 0 in queue, 0 running]
Skipping comparison/analysis phase because command line option "--skip-comparison" was specified...
Missing new/runtimes.yaml
──────────────── 'hojo-4' comparing main:62085 linux.clang.integration.release_debug_no_symbols test_id=820473 vs. main:62084 previous_test_id=820185 ────────────────
{
"compared_with_test": {
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"name": "integration.release_debug_no_symbols",
"platform": {
"compiler": "clang",
"extras": [],
"os": "linux"
},
"platform_as_string": "linux.clang",
"revision": {
"branch": "main",
"revision_id": 62084
},
"state": "failed",
"test_id": 820185
},
"summary": {
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"failed_tests": [
"small_molecule_lattice_dock"
],
"total": 795
},
"tests": {
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"log": "",
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},
"AlignPDBInfoToSequences": {
"log": "",
"state": "passed"
},
"AlterSpecDisruption": {
"log": "",
"state": "passed"
},
"AnchorFinder": {
"log": "",
"state": "passed"
},
"AnchoredDesign": {
"log": "",
"state": "passed"
},
"AnchoredPDBCreator": {
"log": "",
"state": "passed"
},
"BFactorSelector": {
"log": "",
"state": "passed"
},
"BuildPeptide": {
"log": "",
"state": "passed"
},
"CCD_loop_closure": {
"log": "",
"state": "passed"
},
"CCS_PARCS": {
"log": "",
"state": "passed"
},
"ConsensusLoopDesign": {
"log": "",
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},
"ContactMolecularSurface": {
"log": "",
"state": "passed"
},
"DARC_electrostatics": {
"log": "",
"state": "passed"
},
"DARC_make_ray_files": {
"log": "",
"state": "passed"
},
"DARC_sampling_on_the_fly": {
"log": "",
"state": "passed"
},
"DARC_shapeonly": {
"log": "",
"state": "passed"
},
"DNA_methylation": {
"log": "",
"state": "passed"
},
"DumpTrajectoryEnergy": {
"log": "",
"state": "passed"
},
"DumpTrajectoryEnergy_packing": {
"log": "",
"state": "passed"
},
"Enzrevert_xml": {
"log": "",
"state": "passed"
},
"FavorSequenceProfileMover": {
"log": "",
"state": "passed"
},
"FilterReportAsPoseExtraScoresMover": {
"log": "",
"state": "passed"
},
"FlipChirality": {
"log": "",
"state": "passed"
},
"FloppyTail": {
"log": "",
"state": "passed"
},
"HDXEnergy": {
"log": "",
"state": "passed"
},
"HOW_TO_MAKE_TESTS": {
"log": "",
"state": "passed"
},
"HelixBendFilter": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_allscores": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_bothpack": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_ligand": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_metrics": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_prepack": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_resfile": {
"log": "",
"state": "passed"
},
"InterfaceAnalyzer_tracer": {
"log": "",
"state": "passed"
},
"InterfaceDdG": {
"log": "",
"state": "passed"
},
"KIC_refine": {
"log": "",
"state": "passed"
},
"KIC_vicinity": {
"log": "",
"state": "passed"
},
"KIC_with_fragments": {
"log": "",
"state": "passed"
},
"LayerDesign": {
"log": "",
"state": "passed"
},
"LayerDesign_symm": {
"log": "",
"state": "passed"
},
"LayerSelector": {
"log": "",
"state": "passed"
},
"LoopAnalyzer": {
"log": "",
"state": "passed"
},
"LoopLengthChange": {
"log": "",
"state": "passed"
},
"ModifyVariantTypeMover": {
"log": "",
"state": "passed"
},
"MutateResidue_selector": {
"log": "",
"state": "passed"
},
"N-terminal_acetylation": {
"log": "",
"state": "passed"
},
"OversaturatedHbondAcceptorFilter": {
"log": "",
"state": "passed"
},
"PDB_diagnostic": {
"log": "",
"state": "passed"
},
"PTMPrediction": {
"log": "",
"state": "passed"
},
"PeptideCyclizeMover": {
"log": "",
"state": "passed"
},
"PeptideStubMover_prependRepeat": {
"log": "",
"state": "passed"
},
"PolarDesign2019": {
"log": "",
"state": "passed"
},
"ProQ": {
"log": "",
"state": "passed"
},
"RBOut": {
"log": "",
"state": "passed"
},
"ReadResfile_with_selector": {
"log": "",
"state": "passed"
},
"RescorePDDF": {
"log": "",
"state": "passed"
},
"RescoreSAXS": {
"log": "",
"state": "passed"
},
"ResidueDisorder": {
"log": "",
"state": "passed"
},
"RunSimpleMetric_b_factor_test": {
"log": "",
"state": "passed"
},
"SID_ERMS_prediction": {
"log": "",
"state": "passed"
},
"SID_rescore": {
"log": "",
"state": "passed"
},
"SSElementSelector": {
"log": "",
"state": "passed"
},
"SecondaryStructureFilter": {
"log": "",
"state": "passed"
},
"SnugDock": {
"log": "",
"state": "passed"
},
"StrandCurvatureByLevels": {
"log": "",
"state": "passed"
},
"StrandHelixGeometryFilter": {
"log": "",
"state": "passed"
},
"ThreadingInputter": {
"log": "",
"state": "passed"
},
"TryDisulfPermutations": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester_extra_bodies": {
"log": "",
"state": "passed"
},
"UBQ_E2_thioester_two_ubiquitins": {
"log": "",
"state": "passed"
},
"UBQ_Gp_CYD-CYD": {
"log": "",
"state": "passed"
},
"UBQ_Gp_LYX-Cterm": {
"log": "",
"state": "passed"
},
"UnsatSelector": {
"log": "",
"state": "passed"
},
"Werror_check": {
"log": "",
"state": "passed"
},
"abinitio": {
"log": "",
"state": "passed"
},
"abinitio_with_trRosetta": {
"log": "",
"state": "passed"
},
"add_constraints_to_current_conformation": {
"log": "",
"state": "passed"
},
"add_helix_sequence_constraints": {
"log": "",
"state": "passed"
},
"add_helix_sequence_constraints_advanced_setup": {
"log": "",
"state": "passed"
},
"add_job_pair_data": {
"log": "",
"state": "passed"
},
"angle_recovery_stats": {
"log": "",
"state": "passed"
},
"antibody_H3": {
"log": "",
"state": "passed"
},
"antibody_H3_camelid": {
"log": "",
"state": "passed"
},
"antibody_cc": {
"log": "",
"state": "passed"
},
"antibody_designer": {
"log": "",
"state": "passed"
},
"antibody_designer_camelid": {
"log": "",
"state": "passed"
},
"antibody_designer_xml": {
"log": "",
"state": "passed"
},
"antibody_graft": {
"log": "",
"state": "passed"
},
"antibody_numbering_converter": {
"log": "",
"state": "passed"
},
"app_exception_handling": {
"log": "",
"state": "passed"
},
"assemble_domains_jd2": {
"log": "",
"state": "passed"
},
"auto-drrafter_final_results": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R1": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R2": {
"log": "",
"state": "passed"
},
"auto-drrafter_setup_run_R3": {
"log": "",
"state": "passed"
},
"autoNOE_rosetta": {
"log": "",
"state": "passed"
},
"autosetup_metals_centroid": {
"log": "",
"state": "passed"
},
"backbonegridsampler": {
"log": "",
"state": "passed"
},
"backbonegridsampler_multiresidue": {
"log": "",
"state": "passed"
},
"backbonegridsampler_nstruct_mode": {
"log": "",
"state": "passed"
},
"backrub": {
"log": "",
"state": "passed"
},
"backrub_interface_ddG": {
"log": "",
"state": "passed"
},
"backrub_pilot": {
"log": "",
"state": "passed"
},
"balancedKIC": {
"log": "",
"state": "passed"
},
"basic_gcn_tensorflow_test": {
"log": "",
"state": "passed"
},
"batch_relax": {
"log": "",
"state": "passed"
},
"bcl_fragment_mutate": {
"log": "",
"state": "passed"
},
"beta_strand_homodimer": {
"log": "",
"state": "passed"
},
"bin_initialization": {
"log": "",
"state": "passed"
},
"bin_perturbation": {
"log": "",
"state": "passed"
},
"binselector": {
"log": "",
"state": "passed"
},
"binselector_probins": {
"log": "",
"state": "passed"
},
"broker": {
"log": "",
"state": "passed"
},
"broker_membrane": {
"log": "",
"state": "passed"
},
"bundlegridsampler": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy_fract_range": {
"log": "",
"state": "passed"
},
"bundlegridsampler_copy_pitch": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design_nstruct_mode": {
"log": "",
"state": "passed"
},
"bundlegridsampler_epsilon": {
"log": "",
"state": "passed"
},
"bundlegridsampler_multirepeat": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z0_offset": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z1_offset": {
"log": "",
"state": "passed"
},
"bundlereporter_filter": {
"log": "",
"state": "passed"
},
"burial_measure_centroid": {
"log": "",
"state": "passed"
},
"buried_area_filter": {
"log": "",
"state": "passed"
},
"buried_unsat_kinemage": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design_symm": {
"log": "",
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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"
},
"ccd_ends_graft_mover_rs": {
"log": "",
"state": "passed"
},
"central_class_modification": {
"log": "",
"state": "passed"
},
"centroid_disulfide_scores": {
"log": "",
"state": "passed"
},
"centroid_from_fullatom": {
"log": "",
"state": "passed"
},
"cl_complex_rescore": {
"log": "",
"state": "passed"
},
"classic_relax_1a19": {
"log": "",
"state": "passed"
},
"cleanAlignment": {
"log": "",
"state": "passed"
},
"cluster": {
"log": "",
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},
"cluster_alns": {
"log": "",
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},
"cluster_calibur": {
"log": "",
"state": "passed"
},
"cluster_filter": {
"log": "",
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},
"cmaes_minimizer": {
"log": "",
"state": "passed"
},
"coarse_rna_scoring": {
"log": "",
"state": "passed"
},
"code_template_tests_app": {
"log": "",
"state": "passed"
},
"code_template_tests_citations": {
"log": "",
"state": "passed"
},
"code_template_tests_src": {
"log": "",
"state": "passed"
},
"code_template_tests_unit": {
"log": "",
"state": "passed"
},
"coenzymes": {
"log": "",
"state": "passed"
},
"combine_silent": {
"log": "",
"state": "passed"
},
"composition_energy_layers": {
"log": "",
"state": "passed"
},
"constel": {
"log": "",
"state": "passed"
},
"constraints_metric": {
"log": "",
"state": "passed"
},
"contactMap": {
"log": "",
"state": "passed"
},
"control_flow_rs": {
"log": "",
"state": "passed"
},
"copy_rotamer_mover": {
"log": "",
"state": "passed"
},
"count_cycpep_sequences": {
"log": "",
"state": "passed"
},
"coupled_moves": {
"log": "",
"state": "passed"
},
"crankshaft_flip": {
"log": "",
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},
"create_clash-based_repack_shell": {
"log": "",
"state": "passed"
},
"create_sequence_motif": {
"log": "",
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},
"crossaln": {
"log": "",
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},
"crosslinkermover_1_4_bbmb_asymm": {
"log": "",
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},
"crosslinkermover_1_4_bbmb_c2_symmetry": {
"log": "",
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},
"crosslinkermover_1_4_bbmb_s2_symm": {
"log": "",
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},
"crosslinkermover_octahedral": {
"log": "",
"state": "passed"
},
"crosslinkermover_octahedral_s2_symm": {
"log": "",
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},
"crosslinkermover_square_planar": {
"log": "",
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},
"crosslinkermover_square_planar_d2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_pyramidal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_asp": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_c2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_d2_symmetry": {
"log": "",
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},
"crosslinkermover_thioether": {
"log": "",
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},
"crosslinkermover_tma": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma_symm": {
"log": "",
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},
"crosslinkermover_trigonal_planar": {
"log": "",
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},
"crosslinkermover_trigonal_planar_c3_symm": {
"log": "",
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},
"crosslinkermover_trigonal_pyramidal": {
"log": "",
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},
"crosslinkermover_trigonal_pyramidal_c3_symm": {
"log": "",
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},
"cs_rosetta_rna": {
"log": "",
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},
"cst_info": {
"log": "",
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},
"cstfile_to_theozyme_pdb": {
"log": "",
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},
"custom_basetype_packer_palette": {
"log": "",
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},
"cyclization": {
"log": "",
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},
"cycpep_design_pipeline": {
"log": "",
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},
"cycpep_rdkit_metric": {
"log": "",
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},
"cycpep_rigid_body_permutation_mover": {
"log": "",
"state": "passed"
},
"cycpep_symmetry_filter": {
"log": "",
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},
"d_workflow": {
"log": "",
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},
"database_jd2_compact_io": {
"log": "",
"state": "passed"
},
"database_jd2_io": {
"log": "",
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},
"database_md5": {
"log": "",
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},
"database_session_resource": {
"log": "",
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},
"ddG_ensemble": {
"log": "",
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},
"ddG_of_mutation": {
"log": "",
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},
"ddG_scan": {
"log": "",
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},
"ddG_sym": {
"log": "",
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},
"density_denovo": {
"log": "",
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},
"density_refine": {
"log": "",
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},
"density_refine_symm": {
"log": "",
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},
"density_tools": {
"log": "",
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},
"design_glycans": {
"log": "",
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},
"design_w_custom_palette-CAAs": {
"log": "",
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},
"design_w_custom_palette-NCAAs": {
"log": "",
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},
"design_w_custom_palette-RNA": {
"log": "",
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},
"dgdp_aio": {
"log": "",
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},
"dgdp_script": {
"log": "",
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},
"dihedral_constraint_generator": {
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},
"distances": {
"log": "",
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},
"disulfidize_beta_cys": {
"log": "",
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},
"dna_interface_design": {
"log": "",
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},
"dock_glycans": {
"log": "",
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},
"dock_with_hotspot_place_simultaneously": {
"log": "",
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},
"docking_distance_constraints": {
"log": "",
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},
"docking_ensemble": {
"log": "",
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},
"docking_ensemble_prepack": {
"log": "",
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},
"docking_full_protocol": {
"log": "",
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},
"docking_local_refine": {
"log": "",
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},
"docking_local_refine_min": {
"log": "",
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},
"docking_low_res": {
"log": "",
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},
"docking_prepack": {
"log": "",
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},
"docking_site_constraints": {
"log": "",
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},
"doug_dock_design_min_mod2_cal_cal": {
"log": "",
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},
"drrafter_error_estimation": {
"log": "",
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},
"drrafter_run": {
"log": "",
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},
"drrafter_setup": {
"log": "",
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},
"drrafter_setup_build_missing": {
"log": "",
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},
"drrafter_setup_protein_dock": {
"log": "",
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},
"drrafter_setup_real_test_H": {
"log": "",
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},
"drrafter_setup_real_test_H_no_init": {
"log": "",
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},
"drrafter_setup_ribosome_test": {
"log": "",
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},
"drrafter_setup_simple": {
"log": "",
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},
"duplicate_header_guards": {
"log": "",
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},
"energy_based_clustering_alpha_aa": {
"log": "",
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},
"energy_based_clustering_alpha_aa_bin_analysis": {
"log": "",
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},
"energy_based_clustering_alpha_aa_dihedral": {
"log": "",
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},
"energy_based_clustering_alpha_aa_scorefile": {
"log": "",
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},
"entropy_correction": {
"log": "",
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},
"enumerative_sampling": {
"log": "",
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},
"enzdes": {
"log": "",
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},
"enzscore_filter_dimetal": {
"log": "",
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},
"enzscore_filter_dimetal_sym": {
"log": "",
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},
"enzscore_filter_ligand": {
"log": "",
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},
"enzscore_filter_metal": {
"log": "",
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},
"enzscore_filter_metal_sym": {
"log": "",
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},
"erraser_minimize": {
"log": "",
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},
"esm_model_perplexity": {
"log": "",
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},
"evolution": {
"log": "",
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},
"exclusively_shared_jumps": {
"log": "",
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},
"explicit_membrane": {
"log": "",
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},
"extract_atomtree_diffs": {
"log": "",
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},
"extract_pdbs": {
"log": "",
"state": "passed"
},
"farfar_mrna": {
"log": "",
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},
"farnesyl": {
"log": "",
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},
"fast_relax": {
"log": "",
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},
"fast_relax_scripts": {
"log": "",
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},
"favor_coupling_tensor": {
"log": "",
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},
"favor_native_residue": {
"log": "",
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},
"features": {
"log": "",
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},
"features_database_schema": {
"log": "",
"state": "passed"
},
"features_parallel": {
"log": "",
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},
"features_pdb": {
"log": "",
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},
"features_pdb_mpi": {
"log": "",
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},
"features_postgres": {
"log": "",
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},
"features_scientific_benchmark": {
"log": "",
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},
"fiber_diffraction": {
"log": "",
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},
"fiber_diffraction_fad": {
"log": "",
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},
"fit_helixparams": {
"log": "",
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},
"fit_helixparams_a3b": {
"log": "",
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},
"fit_helixparams_rms": {
"log": "",
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},
"fix_alignment_to_match_pdb": {
"log": "",
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},
"fixbb": {
"log": "",
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},
"flexpepdock": {
"log": "",
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},
"flexpepdock_abinitio": {
"log": "",
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},
"fold_and_dock": {
"log": "",
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},
"fold_cst_new": {
"log": "",
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},
"fold_from_loops": {
"log": "",
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},
"fragment_picker": {
"log": "",
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},
"fragmentpicker_integration_demo": {
"log": "",
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},
"fuzzy": {
"log": "",
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},
"ga_ligand_dock": {
"log": "",
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},
"ga_ligand_dock_amino_acid": {
"log": "",
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},
"ga_ligand_dock_macrocycle": {
"log": "",
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},
"gen_apo_grids": {
"log": "",
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},
"gen_lig_grids": {
"log": "",
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},
"generate_6Dloopclose": {
"log": "",
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},
"genkic_bin_perturbing": {
"log": "",
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},
"genkic_bin_sampling": {
"log": "",
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},
"genkic_bin_setting": {
"log": "",
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},
"genkic_dihedral_copying": {
"log": "",
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},
"genkic_lowmemory_mode": {
"log": "",
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},
"genkic_rama_filter": {
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},
"genkic_ramaprepro_sampling": {
"log": "",
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},
"genkic_sugars": {
"log": "",
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},
"geometric_solvation": {
"log": "",
"state": "passed"
},
"glycan_anomers": {
"log": "",
"state": "passed"
},
"glycan_clash_check": {
"log": "",
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},
"glycan_refinment": {
"log": "",
"state": "passed"
},
"glycan_relax": {
"log": "",
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},
"glycan_sequon_scanner": {
"log": "",
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},
"glycan_tree_relax": {
"log": "",
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},
"glycomutagenesis": {
"log": "",
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},
"glycopeptidedocking": {
"log": "",
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},
"glycopeptidedocking_diglyco_long": {
"log": "",
"state": "passed"
},
"glycosylation": {
"log": "",
"state": "passed"
},
"grid_scores_features": {
"log": "",
"state": "passed"
},
"hbnet": {
"log": "",
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},
"hbnet_asymm": {
"log": "",
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},
"hbnet_energy": {
"log": "",
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},
"hbnet_energy_rosettascripts_linear": {
"log": "",
"state": "passed"
},
"hbnet_energy_symm": {
"log": "",
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},
"hbnet_use_input_rot": {
"log": "",
"state": "passed"
},
"hbonds": {
"log": "",
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},
"hbonds_sp2": {
"log": "",
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},
"hbondstoresidue_selector": {
"log": "",
"state": "passed"
},
"hbs_design": {
"log": "",
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},
"header_using_check": {
"log": "",
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},
"helical_bundle": {
"log": "",
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},
"helical_bundle_nonideal": {
"log": "",
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},
"helical_bundle_predict": {
"log": "",
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},
"helical_bundle_predict_psipred": {
"log": "",
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},
"helical_bundle_predict_psipred_with_helix_globals": {
"log": "",
"state": "passed"
},
"helical_bundle_predict_sequence": {
"log": "",
"state": "passed"
},
"helical_bundle_predict_skipping_residues": {
"log": "",
"state": "passed"
},
"helix_from_sequence": {
"log": "",
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},
"hierarchical_clustering": {
"log": "",
"state": "passed"
},
"homodimer_fnd_ref2015_memb": {
"log": "",
"state": "passed"
},
"hotspot_graft": {
"log": "",
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},
"hotspot_hashing": {
"log": "",
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},
"hotspot_stub_constraints": {
"log": "",
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},
"hshash_utils": {
"log": "",
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},
"hts_io": {
"log": "",
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},
"hybridization": {
"log": "",
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},
"hydrate": {
"log": "",
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},
"hydrate_relax": {
"log": "",
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},
"identify_cdr_clusters": {
"log": "",
"state": "passed"
},
"ig_dump": {
"log": "",
"state": "passed"
},
"include_cc_check": {
"log": "",
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},
"interaction_graph_summary_metric": {
"log": "",
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},
"interface_energy": {
"log": "",
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},
"inv_kin_lig_loop_design": {
"log": "",
"state": "passed"
},
"iphold": {
"log": "",
"state": "passed"
},
"jd2test_PDBIO": {
"log": "",
"state": "passed"
},
"jd2test_PDBin_mmCIFout": {
"log": "",
"state": "passed"
},
"jd2test_PDBin_mmCIFout_extra_data_separate": {
"log": "",
"state": "passed"
},
"jd2test_mmCIFIO": {
"log": "",
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},
"jd2test_mmCIFin_PDBout": {
"log": "",
"state": "passed"
},
"job_definition_script_vars": {
"log": "",
"state": "passed"
},
"jrelax": {
"log": "",
"state": "passed"
},
"jscore": {
"log": "",
"state": "passed"
},
"kinemage_grid_output": {
"log": "",
"state": "passed"
},
"kinematic_looprelax": {
"log": "",
"state": "passed"
},
"ld_converter": {
"log": "",
"state": "passed"
},
"ligand_database_io": {
"log": "",
"state": "passed"
},
"ligand_dock_7cpa": {
"log": "",
"state": "passed"
},
"ligand_dock_cholesterol": {
"log": "",
"state": "passed"
},
"ligand_dock_ensemble": {
"log": "",
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},
"ligand_dock_grid": {
"log": "",
"state": "passed"
},
"ligand_dock_script": {
"log": "",
"state": "passed"
},
"ligand_motif_design": {
"log": "",
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},
"ligand_motif_discovery": {
"log": "",
"state": "passed"
},
"ligand_motif_identification": {
"log": "",
"state": "passed"
},
"ligand_water_docking": {
"log": "",
"state": "passed"
},
"longest_continuous_polar_segment_filter": {
"log": "",
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},
"loop_creation": {
"log": "",
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},
"loop_grower_N_term_symm": {
"log": "",
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},
"loop_hash": {
"log": "",
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},
"loop_modeling": {
"log": "",
"state": "passed"
},
"make_and_perturb_bundle_multirepeat": {
"log": "",
"state": "passed"
},
"make_exemplar": {
"log": "",
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},
"make_mainchain_potential": {
"log": "",
"state": "passed"
},
"make_mainchain_potential_symm": {
"log": "",
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},
"make_mainchain_potential_symm_preproline": {
"log": "",
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},
"make_rot_lib": {
"log": "",
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},
"make_symmdef_file": {
"log": "",
"state": "passed"
},
"match_1c2t": {
"log": "",
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},
"match_1n9l": {
"log": "",
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},
"match_6cpa": {
"log": "",
"state": "passed"
},
"match_xml": {
"log": "",
"state": "passed"
},
"measure_lcaa_radii": {
"log": "",
"state": "passed"
},
"membrane_abinitio": {
"log": "",
"state": "passed"
},
"metal_setup": {
"log": "",
"state": "passed"
},
"metalloprotein_abrelax": {
"log": "",
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},
"metalloprotein_broker": {
"log": "",
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},
"metropolis_hastings": {
"log": "",
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},
"mf_fixbb_des": {
"log": "",
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},
"mf_fixbb_sc": {
"log": "",
"state": "passed"
},
"mf_flexbb_sc": {
"log": "",
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},
"mg_modeler": {
"log": "",
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},
"mg_modeler_lores": {
"log": "",
"state": "passed"
},
"mhc_epitope": {
"log": "",
"state": "passed"
},
"mhc_epitope_nmer_preload": {
"log": "",
"state": "passed"
},
"min_pack_min": {
"log": "",
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},
"minimize_6Dloopclose": {
"log": "",
"state": "passed"
},
"minimize_with_elec_dens": {
"log": "",
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},
"mirror_symm": {
"log": "",
"state": "passed"
},
"mixed_monte_carlo": {
"log": "",
"state": "passed"
},
"mm_params": {
"log": "",
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},
"mmtfIO_score_test": {
"log": "",
"state": "passed"
},
"molfile_to_params": {
"log": "",
"state": "passed"
},
"molfile_to_params_polymer": {
"log": "",
"state": "passed"
},
"motif_dna_packer_design": {
"log": "",
"state": "passed"
},
"motif_extraction": {
"log": "",
"state": "passed"
},
"motif_score_filter": {
"log": "",
"state": "passed"
},
"mp_dock": {
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"small_molecule_lattice_dock": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/dock_score.sc and /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/dock_score.sc differ\r\nFiles /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/dock_ZIPKOA_0001.pdb and /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/dock_ZIPKOA_0001.pdb differ\r\nFiles /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/log and /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/log differ\r\nFiles /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/ZIPKOA.params and /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/ZIPKOA.params differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/dock_score.sc /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/dock_score.sc\r\n3c3\r\n< SCORE: -38.466 0.000 0.000 0.438 -38.466 0.000 -53.123 0.000 -4.017 -17.417 39.046 6.206 8.836 0.000 0.000 -17.998 0.000 0.000 0.000 0.000 0.000 0.000 0.000 dock_ZIPKOA_0001\r\n---\r\n> SCORE: -38.420 0.000 0.000 0.416 -38.420 0.000 -52.892 0.000 -4.059 -17.414 39.068 6.012 8.858 0.000 0.000 -17.994 0.000 0.000 0.000 0.000 0.000 0.000 0.000 dock_ZIPKOA_0001\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/dock_ZIPKOA_0001.pdb /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/dock_ZIPKOA_0001.pdb\r\n2,2451c2,2416\r\n< CRYST1 14.763 5.329 17.585 90.00 97.42 90.00 P 1 21/n 1 \r\n< HETATM 1 S1 LG1 X 1 -1.505 1.750 0.952 1.00 0.00 S \r\n< HETATM 2 S2 LG1 X 1 -2.691 3.966 -0.613 1.00 0.00 S \r\n< HETATM 3 N1 LG1 X 1 -3.589 3.014 1.717 1.00 0.00 N \r\n< HETATM 4 O1 LG1 X 1 -6.618 4.256 0.440 1.00 0.00 O \r\n< HETATM 5 C1 LG1 X 1 -2.247 1.235 2.454 1.00 0.00 C \r\n< HETATM 6 O2 LG1 X 1 -4.215 1.937 3.629 1.00 0.00 O \r\n< HETATM 7 C2 LG1 X 1 -2.687 2.986 0.684 1.00 0.00 C \r\n< HETATM 8 C3 LG1 X 1 -4.716 3.920 1.727 1.00 0.00 C \r\n< HETATM 9 C4 LG1 X 1 1.094 -3.155 4.001 1.00 0.00 C \r\n< HETATM 10 C5 LG1 X 1 -0.710 -1.440 4.420 1.00 0.00 C \r\n< HETATM 11 C6 LG1 X 1 -3.440 2.049 2.709 1.00 0.00 C \r\n< HETATM 12 C7 LG1 X 1 0.285 -2.416 4.852 1.00 0.00 C \r\n< HETATM 13 C8 LG1 X 1 -0.769 -0.613 3.360 1.00 0.00 C \r\n< HETATM 14 C9 LG1 X 1 -5.883 3.341 0.990 1.00 0.00 C \r\n< HETATM 15 C10 LG1 X 1 0.426 -2.639 6.205 1.00 0.00 C \r\n< HETATM 16 C11 LG1 X 1 1.346 -3.533 6.704 1.00 0.00 C \r\n< HETATM 17 O3 LG1 X 1 -6.095 2.149 0.939 1.00 0.00 O \r\n< HETATM 18 C12 LG1 X 1 1.998 -4.057 4.497 1.00 0.00 C \r\n< HETATM 19 C13 LG1 X 1 0.287 -0.534 2.295 1.00 0.00 C \r\n< HETATM 20 C14 LG1 X 1 2.120 -4.257 5.840 1.00 0.00 C \r\n< HETATM 21 C15 LG1 X 1 -1.890 0.281 3.318 1.00 0.00 C \r\n< HETATM 22 H13 LG1 X 1 -7.249 3.919 0.026 1.00 0.00 H \r\n< HETATM 23 H1 LG1 X 1 -4.459 4.759 1.314 1.00 0.00 H \r\n< HETATM 24 H2 LG1 X 1 -4.973 4.103 2.644 1.00 0.00 H \r\n< HETATM 25 H3 LG1 X 1 1.021 -3.036 3.083 1.00 0.00 H \r\n< HETATM 26 H4 LG1 X 1 -1.445 -1.376 4.987 1.00 0.00 H \r\n< HETATM 27 H5 LG1 X 1 -0.116 -2.171 6.799 1.00 0.00 H \r\n< HETATM 28 H6 LG1 X 1 1.442 -3.644 7.621 1.00 0.00 H \r\n< HETATM 29 H7 LG1 X 1 2.535 -4.539 3.910 1.00 0.00 H \r\n< HETATM 30 H8 LG1 X 1 1.103 -0.921 2.623 1.00 0.00 H \r\n< HETATM 31 H9 LG1 X 1 0.439 0.384 2.062 1.00 0.00 H \r\n< HETATM 32 H10 LG1 X 1 -0.006 -1.018 1.519 1.00 0.00 H \r\n< HETATM 33 H11 LG1 X 1 2.726 -4.883 6.166 1.00 0.00 H \r\n< HETATM 34 H12 LG1 X 1 -2.482 0.176 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 36 S1 LG1 A 1 -16.267 -3.578 0.952 1.00 0.00 S \r\n< HETATM 37 S2 LG1 A 1 -17.453 -1.362 -0.613 1.00 0.00 S \r\n< HETATM 38 N1 LG1 A 1 -18.351 -2.314 1.717 1.00 0.00 N \r\n< HETATM 39 O1 LG1 A 1 -21.380 -1.072 0.440 1.00 0.00 O \r\n< HETATM 40 C1 LG1 A 1 -17.009 -4.093 2.454 1.00 0.00 C \r\n< HETATM 41 O2 LG1 A 1 -18.977 -3.391 3.629 1.00 0.00 O \r\n< HETATM 42 C2 LG1 A 1 -17.449 -2.342 0.684 1.00 0.00 C \r\n< HETATM 43 C3 LG1 A 1 -19.478 -1.408 1.727 1.00 0.00 C \r\n< HETATM 44 C4 LG1 A 1 -13.668 -8.483 4.001 1.00 0.00 C \r\n< HETATM 45 C5 LG1 A 1 -15.473 -6.768 4.420 1.00 0.00 C \r\n< HETATM 46 C6 LG1 A 1 -18.202 -3.279 2.709 1.00 0.00 C \r\n< HETATM 47 C7 LG1 A 1 -14.477 -7.744 4.852 1.00 0.00 C \r\n< HETATM 48 C8 LG1 A 1 -15.531 -5.942 3.360 1.00 0.00 C \r\n< HETATM 49 C9 LG1 A 1 -20.646 -1.987 0.990 1.00 0.00 C \r\n< HETATM 50 C10 LG1 A 1 -14.336 -7.967 6.205 1.00 0.00 C \r\n< HETATM 51 C11 LG1 A 1 -13.416 -8.861 6.704 1.00 0.00 C \r\n< HETATM 52 O3 LG1 A 1 -20.858 -3.179 0.939 1.00 0.00 O \r\n< HETATM 53 C12 LG1 A 1 -12.764 -9.386 4.497 1.00 0.00 C \r\n< HETATM 54 C13 LG1 A 1 -14.475 -5.862 2.295 1.00 0.00 C \r\n< HETATM 55 C14 LG1 A 1 -12.642 -9.586 5.840 1.00 0.00 C \r\n< HETATM 56 C15 LG1 A 1 -16.652 -5.047 3.318 1.00 0.00 C \r\n< HETATM 57 H13 LG1 A 1 -22.011 -1.409 0.026 1.00 0.00 H \r\n< HETATM 58 H1 LG1 A 1 -19.221 -0.570 1.314 1.00 0.00 H \r\n< HETATM 59 H2 LG1 A 1 -19.735 -1.225 2.644 1.00 0.00 H \r\n< HETATM 60 H3 LG1 A 1 -13.741 -8.365 3.083 1.00 0.00 H \r\n< HETATM 61 H4 LG1 A 1 -16.207 -6.705 4.987 1.00 0.00 H \r\n< HETATM 62 H5 LG1 A 1 -14.879 -7.500 6.799 1.00 0.00 H \r\n< HETATM 63 H6 LG1 A 1 -13.320 -8.973 7.621 1.00 0.00 H \r\n< HETATM 64 H7 LG1 A 1 -12.227 -9.867 3.910 1.00 0.00 H \r\n< HETATM 65 H8 LG1 A 1 -13.659 -6.249 2.623 1.00 0.00 H \r\n< HETATM 66 H9 LG1 A 1 -14.323 -4.944 2.062 1.00 0.00 H \r\n< HETATM 67 H10 LG1 A 1 -14.768 -6.346 1.519 1.00 0.00 H \r\n< HETATM 68 H11 LG1 A 1 -12.036 -10.211 6.166 1.00 0.00 H \r\n< HETATM 69 H12 LG1 A 1 -17.244 -5.152 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 71 S1 LG1 B 1 -16.267 1.750 0.952 1.00 0.00 S \r\n< HETATM 72 S2 LG1 B 1 -17.453 3.966 -0.613 1.00 0.00 S \r\n< HETATM 73 N1 LG1 B 1 -18.351 3.014 1.717 1.00 0.00 N \r\n< HETATM 74 O1 LG1 B 1 -21.380 4.256 0.440 1.00 0.00 O \r\n< HETATM 75 C1 LG1 B 1 -17.009 1.235 2.454 1.00 0.00 C \r\n< HETATM 76 O2 LG1 B 1 -18.977 1.937 3.629 1.00 0.00 O \r\n< HETATM 77 C2 LG1 B 1 -17.449 2.986 0.684 1.00 0.00 C \r\n< HETATM 78 C3 LG1 B 1 -19.478 3.920 1.727 1.00 0.00 C \r\n< HETATM 79 C4 LG1 B 1 -13.668 -3.155 4.001 1.00 0.00 C \r\n< HETATM 80 C5 LG1 B 1 -15.473 -1.440 4.420 1.00 0.00 C \r\n< HETATM 81 C6 LG1 B 1 -18.202 2.049 2.709 1.00 0.00 C \r\n< HETATM 82 C7 LG1 B 1 -14.477 -2.416 4.852 1.00 0.00 C \r\n< HETATM 83 C8 LG1 B 1 -15.531 -0.613 3.360 1.00 0.00 C \r\n< HETATM 84 C9 LG1 B 1 -20.646 3.341 0.990 1.00 0.00 C \r\n< HETATM 85 C10 LG1 B 1 -14.336 -2.639 6.205 1.00 0.00 C \r\n< HETATM 86 C11 LG1 B 1 -13.416 -3.533 6.704 1.00 0.00 C \r\n< HETATM 87 O3 LG1 B 1 -20.858 2.149 0.939 1.00 0.00 O \r\n< HETATM 88 C12 LG1 B 1 -12.764 -4.057 4.497 1.00 0.00 C \r\n< HETATM 89 C13 LG1 B 1 -14.475 -0.534 2.295 1.00 0.00 C \r\n< HETATM 90 C14 LG1 B 1 -12.642 -4.257 5.840 1.00 0.00 C \r\n< HETATM 91 C15 LG1 B 1 -16.652 0.281 3.318 1.00 0.00 C \r\n< HETATM 92 H13 LG1 B 1 -22.011 3.919 0.026 1.00 0.00 H \r\n< HETATM 93 H1 LG1 B 1 -19.221 4.759 1.314 1.00 0.00 H \r\n< HETATM 94 H2 LG1 B 1 -19.735 4.103 2.644 1.00 0.00 H \r\n< HETATM 95 H3 LG1 B 1 -13.741 -3.036 3.083 1.00 0.00 H \r\n< HETATM 96 H4 LG1 B 1 -16.207 -1.376 4.987 1.00 0.00 H \r\n< HETATM 97 H5 LG1 B 1 -14.879 -2.171 6.799 1.00 0.00 H \r\n< HETATM 98 H6 LG1 B 1 -13.320 -3.644 7.621 1.00 0.00 H \r\n< HETATM 99 H7 LG1 B 1 -12.227 -4.539 3.910 1.00 0.00 H \r\n< HETATM 100 H8 LG1 B 1 -13.659 -0.921 2.623 1.00 0.00 H \r\n< HETATM 101 H9 LG1 B 1 -14.323 0.384 2.062 1.00 0.00 H \r\n< HETATM 102 H10 LG1 B 1 -14.768 -1.018 1.519 1.00 0.00 H \r\n< HETATM 103 H11 LG1 B 1 -12.036 -4.883 6.166 1.00 0.00 H \r\n< HETATM 104 H12 LG1 B 1 -17.244 0.176 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 106 S1 LG1 C 1 -13.997 7.078 -16.488 1.00 0.00 S \r\n< HETATM 107 S2 LG1 C 1 -15.183 9.294 -18.053 1.00 0.00 S \r\n< HETATM 108 N1 LG1 C 1 -16.082 8.343 -15.723 1.00 0.00 N \r\n< HETATM 109 O1 LG1 C 1 -19.111 9.584 -16.999 1.00 0.00 O \r\n< HETATM 110 C1 LG1 C 1 -14.739 6.563 -14.986 1.00 0.00 C \r\n< HETATM 111 O2 LG1 C 1 -16.707 7.266 -13.811 1.00 0.00 O \r\n< HETATM 112 C2 LG1 C 1 -15.179 8.314 -16.755 1.00 0.00 C \r\n< HETATM 113 C3 LG1 C 1 -17.209 9.248 -15.713 1.00 0.00 C \r\n< HETATM 114 C4 LG1 C 1 -11.398 2.173 -13.438 1.00 0.00 C \r\n< HETATM 115 C5 LG1 C 1 -13.203 3.889 -13.019 1.00 0.00 C \r\n< HETATM 116 C6 LG1 C 1 -15.932 7.377 -14.731 1.00 0.00 C \r\n< HETATM 117 C7 LG1 C 1 -12.207 2.912 -12.587 1.00 0.00 C \r\n< HETATM 118 C8 LG1 C 1 -13.261 4.715 -14.079 1.00 0.00 C \r\n< HETATM 119 C9 LG1 C 1 -18.376 8.669 -16.449 1.00 0.00 C \r\n< HETATM 120 C10 LG1 C 1 -12.066 2.689 -11.234 1.00 0.00 C \r\n< HETATM 121 C11 LG1 C 1 -11.146 1.796 -10.736 1.00 0.00 C \r\n< HETATM 122 O3 LG1 C 1 -18.588 7.478 -16.501 1.00 0.00 O \r\n< HETATM 123 C12 LG1 C 1 -10.494 1.271 -12.943 1.00 0.00 C \r\n< HETATM 124 C13 LG1 C 1 -12.206 4.794 -15.145 1.00 0.00 C \r\n< HETATM 125 C14 LG1 C 1 -10.373 1.071 -11.600 1.00 0.00 C \r\n< HETATM 126 C15 LG1 C 1 -14.382 5.609 -14.122 1.00 0.00 C \r\n< HETATM 127 H13 LG1 C 1 -19.741 9.247 -17.414 1.00 0.00 H \r\n< HETATM 128 H1 LG1 C 1 -16.951 10.087 -16.126 1.00 0.00 H \r\n< HETATM 129 H2 LG1 C 1 -17.465 9.431 -14.796 1.00 0.00 H \r\n< HETATM 130 H3 LG1 C 1 -11.471 2.292 -14.357 1.00 0.00 H \r\n< HETATM 131 H4 LG1 C 1 -13.937 3.952 -12.453 1.00 0.00 H \r\n< HETATM 132 H5 LG1 C 1 -12.609 3.157 -10.641 1.00 0.00 H \r\n< HETATM 133 H6 LG1 C 1 -11.050 1.684 -9.818 1.00 0.00 H \r\n< HETATM 134 H7 LG1 C 1 -9.957 0.789 -13.530 1.00 0.00 H \r\n< HETATM 135 H8 LG1 C 1 -11.389 4.407 -14.816 1.00 0.00 H \r\n< HETATM 136 H9 LG1 C 1 -12.053 5.713 -15.377 1.00 0.00 H \r\n< HETATM 137 H10 LG1 C 1 -12.499 4.311 -15.921 1.00 0.00 H \r\n< HETATM 138 H11 LG1 C 1 -9.766 0.445 -11.274 1.00 0.00 H \r\n< HETATM 139 H12 LG1 C 1 -14.974 5.505 -13.412 1.00 0.00 H \r\n< TER \r\n< HETATM 141 S1 LG1 D 1 -16.267 7.078 0.952 1.00 0.00 S \r\n< HETATM 142 S2 LG1 D 1 -17.453 9.294 -0.613 1.00 0.00 S \r\n< HETATM 143 N1 LG1 D 1 -18.351 8.343 1.717 1.00 0.00 N \r\n< HETATM 144 O1 LG1 D 1 -21.380 9.584 0.440 1.00 0.00 O \r\n< HETATM 145 C1 LG1 D 1 -17.009 6.563 2.454 1.00 0.00 C \r\n< HETATM 146 O2 LG1 D 1 -18.977 7.266 3.629 1.00 0.00 O \r\n< HETATM 147 C2 LG1 D 1 -17.449 8.314 0.684 1.00 0.00 C \r\n< HETATM 148 C3 LG1 D 1 -19.478 9.248 1.727 1.00 0.00 C \r\n< HETATM 149 C4 LG1 D 1 -13.668 2.173 4.001 1.00 0.00 C \r\n< HETATM 150 C5 LG1 D 1 -15.473 3.889 4.420 1.00 0.00 C \r\n< HETATM 151 C6 LG1 D 1 -18.202 7.377 2.709 1.00 0.00 C \r\n< HETATM 152 C7 LG1 D 1 -14.477 2.912 4.852 1.00 0.00 C \r\n< HETATM 153 C8 LG1 D 1 -15.531 4.715 3.360 1.00 0.00 C \r\n< HETATM 154 C9 LG1 D 1 -20.646 8.669 0.990 1.00 0.00 C \r\n< HETATM 155 C10 LG1 D 1 -14.336 2.689 6.205 1.00 0.00 C \r\n< HETATM 156 C11 LG1 D 1 -13.416 1.796 6.704 1.00 0.00 C \r\n< HETATM 157 O3 LG1 D 1 -20.858 7.478 0.939 1.00 0.00 O \r\n< HETATM 158 C12 LG1 D 1 -12.764 1.271 4.497 1.00 0.00 C \r\n< HETATM 159 C13 LG1 D 1 -14.475 4.794 2.295 1.00 0.00 C \r\n< HETATM 160 C14 LG1 D 1 -12.642 1.071 5.840 1.00 0.00 C \r\n< HETATM 161 C15 LG1 D 1 -16.652 5.609 3.318 1.00 0.00 C \r\n< HETATM 162 H13 LG1 D 1 -22.011 9.247 0.026 1.00 0.00 H \r\n< HETATM 163 H1 LG1 D 1 -19.221 10.087 1.314 1.00 0.00 H \r\n< HETATM 164 H2 LG1 D 1 -19.735 9.431 2.644 1.00 0.00 H \r\n< HETATM 165 H3 LG1 D 1 -13.741 2.292 3.083 1.00 0.00 H \r\n< HETATM 166 H4 LG1 D 1 -16.207 3.952 4.987 1.00 0.00 H \r\n< HETATM 167 H5 LG1 D 1 -14.879 3.157 6.799 1.00 0.00 H \r\n< HETATM 168 H6 LG1 D 1 -13.320 1.684 7.621 1.00 0.00 H \r\n< HETATM 169 H7 LG1 D 1 -12.227 0.789 3.910 1.00 0.00 H \r\n< HETATM 170 H8 LG1 D 1 -13.659 4.407 2.623 1.00 0.00 H \r\n< HETATM 171 H9 LG1 D 1 -14.323 5.713 2.062 1.00 0.00 H \r\n< HETATM 172 H10 LG1 D 1 -14.768 4.311 1.519 1.00 0.00 H \r\n< HETATM 173 H11 LG1 D 1 -12.036 0.445 6.166 1.00 0.00 H \r\n< HETATM 174 H12 LG1 D 1 -17.244 5.505 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 176 S1 LG1 E 1 -16.267 12.406 0.952 1.00 0.00 S \r\n< HETATM 177 S2 LG1 E 1 -17.453 14.623 -0.613 1.00 0.00 S \r\n< HETATM 178 N1 LG1 E 1 -18.351 13.671 1.717 1.00 0.00 N \r\n< HETATM 179 O1 LG1 E 1 -21.380 14.913 0.440 1.00 0.00 O \r\n< HETATM 180 C1 LG1 E 1 -17.009 11.891 2.454 1.00 0.00 C \r\n< HETATM 181 O2 LG1 E 1 -18.977 12.594 3.629 1.00 0.00 O \r\n< HETATM 182 C2 LG1 E 1 -17.449 13.643 0.684 1.00 0.00 C \r\n< HETATM 183 C3 LG1 E 1 -19.478 14.576 1.727 1.00 0.00 C \r\n< HETATM 184 C4 LG1 E 1 -13.668 7.501 4.001 1.00 0.00 C \r\n< HETATM 185 C5 LG1 E 1 -15.473 9.217 4.420 1.00 0.00 C \r\n< HETATM 186 C6 LG1 E 1 -18.202 12.705 2.709 1.00 0.00 C \r\n< HETATM 187 C7 LG1 E 1 -14.477 8.240 4.852 1.00 0.00 C \r\n< HETATM 188 C8 LG1 E 1 -15.531 10.043 3.360 1.00 0.00 C \r\n< HETATM 189 C9 LG1 E 1 -20.646 13.997 0.990 1.00 0.00 C \r\n< HETATM 190 C10 LG1 E 1 -14.336 8.018 6.205 1.00 0.00 C \r\n< HETATM 191 C11 LG1 E 1 -13.416 7.124 6.704 1.00 0.00 C \r\n< HETATM 192 O3 LG1 E 1 -20.858 12.806 0.939 1.00 0.00 O \r\n< HETATM 193 C12 LG1 E 1 -12.764 6.599 4.497 1.00 0.00 C \r\n< HETATM 194 C13 LG1 E 1 -14.475 10.122 2.295 1.00 0.00 C \r\n< HETATM 195 C14 LG1 E 1 -12.642 6.399 5.840 1.00 0.00 C \r\n< HETATM 196 C15 LG1 E 1 -16.652 10.937 3.318 1.00 0.00 C \r\n< HETATM 197 H13 LG1 E 1 -22.011 14.575 0.026 1.00 0.00 H \r\n< HETATM 198 H1 LG1 E 1 -19.221 15.415 1.314 1.00 0.00 H \r\n< HETATM 199 H2 LG1 E 1 -19.735 14.759 2.644 1.00 0.00 H \r\n< HETATM 200 H3 LG1 E 1 -13.741 7.620 3.083 1.00 0.00 H \r\n< HETATM 201 H4 LG1 E 1 -16.207 9.280 4.987 1.00 0.00 H \r\n< HETATM 202 H5 LG1 E 1 -14.879 8.485 6.799 1.00 0.00 H \r\n< HETATM 203 H6 LG1 E 1 -13.320 7.012 7.621 1.00 0.00 H \r\n< HETATM 204 H7 LG1 E 1 -12.227 6.118 3.910 1.00 0.00 H \r\n< HETATM 205 H8 LG1 E 1 -13.659 9.736 2.623 1.00 0.00 H \r\n< HETATM 206 H9 LG1 E 1 -14.323 11.041 2.062 1.00 0.00 H \r\n< HETATM 207 H10 LG1 E 1 -14.768 9.639 1.519 1.00 0.00 H \r\n< HETATM 208 H11 LG1 E 1 -12.036 5.774 6.166 1.00 0.00 H \r\n< HETATM 209 H12 LG1 E 1 -17.244 10.833 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 211 S1 LG1 F 1 -1.505 -8.907 0.952 1.00 0.00 S \r\n< HETATM 212 S2 LG1 F 1 -2.691 -6.690 -0.613 1.00 0.00 S \r\n< HETATM 213 N1 LG1 F 1 -3.589 -7.642 1.717 1.00 0.00 N \r\n< HETATM 214 O1 LG1 F 1 -6.618 -6.400 0.440 1.00 0.00 O \r\n< HETATM 215 C1 LG1 F 1 -2.247 -9.422 2.454 1.00 0.00 C \r\n< HETATM 216 O2 LG1 F 1 -4.215 -8.719 3.629 1.00 0.00 O \r\n< HETATM 217 C2 LG1 F 1 -2.687 -7.671 0.684 1.00 0.00 C \r\n< HETATM 218 C3 LG1 F 1 -4.716 -6.737 1.727 1.00 0.00 C \r\n< HETATM 219 C4 LG1 F 1 1.094 -13.812 4.001 1.00 0.00 C \r\n< HETATM 220 C5 LG1 F 1 -0.710 -12.096 4.420 1.00 0.00 C \r\n< HETATM 221 C6 LG1 F 1 -3.440 -8.608 2.709 1.00 0.00 C \r\n< HETATM 222 C7 LG1 F 1 0.285 -13.073 4.852 1.00 0.00 C \r\n< HETATM 223 C8 LG1 F 1 -0.769 -11.270 3.360 1.00 0.00 C \r\n< HETATM 224 C9 LG1 F 1 -5.883 -7.316 0.990 1.00 0.00 C \r\n< HETATM 225 C10 LG1 F 1 0.426 -13.295 6.205 1.00 0.00 C \r\n< HETATM 226 C11 LG1 F 1 1.346 -14.189 6.704 1.00 0.00 C \r\n< HETATM 227 O3 LG1 F 1 -6.095 -8.507 0.939 1.00 0.00 O \r\n< HETATM 228 C12 LG1 F 1 1.998 -14.714 4.497 1.00 0.00 C \r\n< HETATM 229 C13 LG1 F 1 0.287 -11.191 2.295 1.00 0.00 C \r\n< HETATM 230 C14 LG1 F 1 2.120 -14.914 5.840 1.00 0.00 C \r\n< HETATM 231 C15 LG1 F 1 -1.890 -10.376 3.318 1.00 0.00 C \r\n< HETATM 232 H13 LG1 F 1 -7.249 -6.738 0.026 1.00 0.00 H \r\n< HETATM 233 H1 LG1 F 1 -4.459 -5.898 1.314 1.00 0.00 H \r\n< HETATM 234 H2 LG1 F 1 -4.973 -6.554 2.644 1.00 0.00 H \r\n< HETATM 235 H3 LG1 F 1 1.021 -13.693 3.083 1.00 0.00 H \r\n< HETATM 236 H4 LG1 F 1 -1.445 -12.033 4.987 1.00 0.00 H \r\n< HETATM 237 H5 LG1 F 1 -0.116 -12.828 6.799 1.00 0.00 H \r\n< HETATM 238 H6 LG1 F 1 1.442 -14.301 7.621 1.00 0.00 H \r\n< HETATM 239 H7 LG1 F 1 2.535 -15.195 3.910 1.00 0.00 H \r\n< HETATM 240 H8 LG1 F 1 1.103 -11.578 2.623 1.00 0.00 H \r\n< HETATM 241 H9 LG1 F 1 0.439 -10.272 2.062 1.00 0.00 H \r\n< HETATM 242 H10 LG1 F 1 -0.006 -11.674 1.519 1.00 0.00 H \r\n< HETATM 243 H11 LG1 F 1 2.726 -15.539 6.166 1.00 0.00 H \r\n< HETATM 244 H12 LG1 F 1 -2.482 -10.480 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 246 S1 LG1 G 1 0.765 -3.578 -16.488 1.00 0.00 S \r\n< HETATM 247 S2 LG1 G 1 -0.421 -1.362 -18.053 1.00 0.00 S \r\n< HETATM 248 N1 LG1 G 1 -1.319 -2.314 -15.723 1.00 0.00 N \r\n< HETATM 249 O1 LG1 G 1 -4.349 -1.072 -16.999 1.00 0.00 O \r\n< HETATM 250 C1 LG1 G 1 0.023 -4.093 -14.986 1.00 0.00 C \r\n< HETATM 251 O2 LG1 G 1 -1.945 -3.391 -13.811 1.00 0.00 O \r\n< HETATM 252 C2 LG1 G 1 -0.417 -2.342 -16.755 1.00 0.00 C \r\n< HETATM 253 C3 LG1 G 1 -2.447 -1.408 -15.713 1.00 0.00 C \r\n< HETATM 254 C4 LG1 G 1 3.364 -8.483 -13.438 1.00 0.00 C \r\n< HETATM 255 C5 LG1 G 1 1.559 -6.768 -13.019 1.00 0.00 C \r\n< HETATM 256 C6 LG1 G 1 -1.170 -3.279 -14.731 1.00 0.00 C \r\n< HETATM 257 C7 LG1 G 1 2.555 -7.744 -12.587 1.00 0.00 C \r\n< HETATM 258 C8 LG1 G 1 1.501 -5.942 -14.079 1.00 0.00 C \r\n< HETATM 259 C9 LG1 G 1 -3.614 -1.987 -16.449 1.00 0.00 C \r\n< HETATM 260 C10 LG1 G 1 2.696 -7.967 -11.234 1.00 0.00 C \r\n< HETATM 261 C11 LG1 G 1 3.616 -8.861 -10.736 1.00 0.00 C \r\n< HETATM 262 O3 LG1 G 1 -3.826 -3.179 -16.501 1.00 0.00 O \r\n< HETATM 263 C12 LG1 G 1 4.268 -9.386 -12.943 1.00 0.00 C \r\n< HETATM 264 C13 LG1 G 1 2.557 -5.862 -15.145 1.00 0.00 C \r\n< HETATM 265 C14 LG1 G 1 4.390 -9.586 -11.600 1.00 0.00 C \r\n< HETATM 266 C15 LG1 G 1 0.380 -5.047 -14.122 1.00 0.00 C \r\n< HETATM 267 H13 LG1 G 1 -4.979 -1.409 -17.414 1.00 0.00 H \r\n< HETATM 268 H1 LG1 G 1 -2.189 -0.570 -16.126 1.00 0.00 H \r\n< HETATM 269 H2 LG1 G 1 -2.703 -1.225 -14.796 1.00 0.00 H \r\n< HETATM 270 H3 LG1 G 1 3.291 -8.365 -14.357 1.00 0.00 H \r\n< HETATM 271 H4 LG1 G 1 0.825 -6.705 -12.453 1.00 0.00 H \r\n< HETATM 272 H5 LG1 G 1 2.153 -7.500 -10.641 1.00 0.00 H \r\n< HETATM 273 H6 LG1 G 1 3.712 -8.973 -9.818 1.00 0.00 H \r\n< HETATM 274 H7 LG1 G 1 4.805 -9.867 -13.530 1.00 0.00 H \r\n< HETATM 275 H8 LG1 G 1 3.373 -6.249 -14.816 1.00 0.00 H \r\n< HETATM 276 H9 LG1 G 1 2.709 -4.944 -15.377 1.00 0.00 H \r\n< HETATM 277 H10 LG1 G 1 2.263 -6.346 -15.921 1.00 0.00 H \r\n< HETATM 278 H11 LG1 G 1 4.996 -10.211 -11.274 1.00 0.00 H \r\n< HETATM 279 H12 LG1 G 1 -0.212 -5.152 -13.412 1.00 0.00 H \r\n< TER \r\n< HETATM 281 S1 LG1 H 1 -1.505 -3.578 0.952 1.00 0.00 S \r\n< HETATM 282 S2 LG1 H 1 -2.691 -1.362 -0.613 1.00 0.00 S \r\n< HETATM 283 N1 LG1 H 1 -3.589 -2.314 1.717 1.00 0.00 N \r\n< HETATM 284 O1 LG1 H 1 -6.618 -1.072 0.440 1.00 0.00 O \r\n< HETATM 285 C1 LG1 H 1 -2.247 -4.093 2.454 1.00 0.00 C \r\n< HETATM 286 O2 LG1 H 1 -4.215 -3.391 3.629 1.00 0.00 O \r\n< HETATM 287 C2 LG1 H 1 -2.687 -2.342 0.684 1.00 0.00 C \r\n< HETATM 288 C3 LG1 H 1 -4.716 -1.408 1.727 1.00 0.00 C \r\n< HETATM 289 C4 LG1 H 1 1.094 -8.483 4.001 1.00 0.00 C \r\n< HETATM 290 C5 LG1 H 1 -0.710 -6.768 4.420 1.00 0.00 C \r\n< HETATM 291 C6 LG1 H 1 -3.440 -3.279 2.709 1.00 0.00 C \r\n< HETATM 292 C7 LG1 H 1 0.285 -7.744 4.852 1.00 0.00 C \r\n< HETATM 293 C8 LG1 H 1 -0.769 -5.942 3.360 1.00 0.00 C \r\n< HETATM 294 C9 LG1 H 1 -5.883 -1.987 0.990 1.00 0.00 C \r\n< HETATM 295 C10 LG1 H 1 0.426 -7.967 6.205 1.00 0.00 C \r\n< HETATM 296 C11 LG1 H 1 1.346 -8.861 6.704 1.00 0.00 C \r\n< HETATM 297 O3 LG1 H 1 -6.095 -3.179 0.939 1.00 0.00 O \r\n< HETATM 298 C12 LG1 H 1 1.998 -9.386 4.497 1.00 0.00 C \r\n< HETATM 299 C13 LG1 H 1 0.287 -5.862 2.295 1.00 0.00 C \r\n< HETATM 300 C14 LG1 H 1 2.120 -9.586 5.840 1.00 0.00 C \r\n< HETATM 301 C15 LG1 H 1 -1.890 -5.047 3.318 1.00 0.00 C \r\n< HETATM 302 H13 LG1 H 1 -7.249 -1.409 0.026 1.00 0.00 H \r\n< HETATM 303 H1 LG1 H 1 -4.459 -0.570 1.314 1.00 0.00 H \r\n< HETATM 304 H2 LG1 H 1 -4.973 -1.225 2.644 1.00 0.00 H \r\n< HETATM 305 H3 LG1 H 1 1.021 -8.365 3.083 1.00 0.00 H \r\n< HETATM 306 H4 LG1 H 1 -1.445 -6.705 4.987 1.00 0.00 H \r\n< HETATM 307 H5 LG1 H 1 -0.116 -7.500 6.799 1.00 0.00 H \r\n< HETATM 308 H6 LG1 H 1 1.442 -8.973 7.621 1.00 0.00 H \r\n< HETATM 309 H7 LG1 H 1 2.535 -9.867 3.910 1.00 0.00 H \r\n< HETATM 310 H8 LG1 H 1 1.103 -6.249 2.623 1.00 0.00 H \r\n< HETATM 311 H9 LG1 H 1 0.439 -4.944 2.062 1.00 0.00 H \r\n< HETATM 312 H10 LG1 H 1 -0.006 -6.346 1.519 1.00 0.00 H \r\n< HETATM 313 H11 LG1 H 1 2.726 -10.211 6.166 1.00 0.00 H \r\n< HETATM 314 H12 LG1 H 1 -2.482 -5.152 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 316 S1 LG1 I 1 0.765 1.750 -16.488 1.00 0.00 S \r\n< HETATM 317 S2 LG1 I 1 -0.421 3.966 -18.053 1.00 0.00 S \r\n< HETATM 318 N1 LG1 I 1 -1.319 3.014 -15.723 1.00 0.00 N \r\n< HETATM 319 O1 LG1 I 1 -4.349 4.256 -16.999 1.00 0.00 O \r\n< HETATM 320 C1 LG1 I 1 0.023 1.235 -14.986 1.00 0.00 C \r\n< HETATM 321 O2 LG1 I 1 -1.945 1.937 -13.811 1.00 0.00 O \r\n< HETATM 322 C2 LG1 I 1 -0.417 2.986 -16.755 1.00 0.00 C \r\n< HETATM 323 C3 LG1 I 1 -2.447 3.920 -15.713 1.00 0.00 C \r\n< HETATM 324 C4 LG1 I 1 3.364 -3.155 -13.438 1.00 0.00 C \r\n< HETATM 325 C5 LG1 I 1 1.559 -1.440 -13.019 1.00 0.00 C \r\n< HETATM 326 C6 LG1 I 1 -1.170 2.049 -14.731 1.00 0.00 C \r\n< HETATM 327 C7 LG1 I 1 2.555 -2.416 -12.587 1.00 0.00 C \r\n< HETATM 328 C8 LG1 I 1 1.501 -0.613 -14.079 1.00 0.00 C \r\n< HETATM 329 C9 LG1 I 1 -3.614 3.341 -16.449 1.00 0.00 C \r\n< HETATM 330 C10 LG1 I 1 2.696 -2.639 -11.234 1.00 0.00 C \r\n< HETATM 331 C11 LG1 I 1 3.616 -3.533 -10.736 1.00 0.00 C \r\n< HETATM 332 O3 LG1 I 1 -3.826 2.149 -16.501 1.00 0.00 O \r\n< HETATM 333 C12 LG1 I 1 4.268 -4.057 -12.943 1.00 0.00 C \r\n< HETATM 334 C13 LG1 I 1 2.557 -0.534 -15.145 1.00 0.00 C \r\n< HETATM 335 C14 LG1 I 1 4.390 -4.257 -11.600 1.00 0.00 C \r\n< HETATM 336 C15 LG1 I 1 0.380 0.281 -14.122 1.00 0.00 C \r\n< HETATM 337 H13 LG1 I 1 -4.979 3.919 -17.414 1.00 0.00 H \r\n< HETATM 338 H1 LG1 I 1 -2.189 4.759 -16.126 1.00 0.00 H \r\n< HETATM 339 H2 LG1 I 1 -2.703 4.103 -14.796 1.00 0.00 H \r\n< HETATM 340 H3 LG1 I 1 3.291 -3.036 -14.357 1.00 0.00 H \r\n< HETATM 341 H4 LG1 I 1 0.825 -1.376 -12.453 1.00 0.00 H \r\n< HETATM 342 H5 LG1 I 1 2.153 -2.171 -10.641 1.00 0.00 H \r\n< HETATM 343 H6 LG1 I 1 3.712 -3.644 -9.818 1.00 0.00 H \r\n< HETATM 344 H7 LG1 I 1 4.805 -4.539 -13.530 1.00 0.00 H \r\n< HETATM 345 H8 LG1 I 1 3.373 -0.921 -14.816 1.00 0.00 H \r\n< HETATM 346 H9 LG1 I 1 2.709 0.384 -15.377 1.00 0.00 H \r\n< HETATM 347 H10 LG1 I 1 2.263 -1.018 -15.921 1.00 0.00 H \r\n< HETATM 348 H11 LG1 I 1 4.996 -4.883 -11.274 1.00 0.00 H \r\n< HETATM 349 H12 LG1 I 1 -0.212 0.176 -13.412 1.00 0.00 H \r\n< TER \r\n< HETATM 351 S1 LG1 J 1 0.765 7.078 -16.488 1.00 0.00 S \r\n< HETATM 352 S2 LG1 J 1 -0.421 9.294 -18.053 1.00 0.00 S \r\n< HETATM 353 N1 LG1 J 1 -1.319 8.343 -15.723 1.00 0.00 N \r\n< HETATM 354 O1 LG1 J 1 -4.349 9.584 -16.999 1.00 0.00 O \r\n< HETATM 355 C1 LG1 J 1 0.023 6.563 -14.986 1.00 0.00 C \r\n< HETATM 356 O2 LG1 J 1 -1.945 7.266 -13.811 1.00 0.00 O \r\n< HETATM 357 C2 LG1 J 1 -0.417 8.314 -16.755 1.00 0.00 C \r\n< HETATM 358 C3 LG1 J 1 -2.447 9.248 -15.713 1.00 0.00 C \r\n< HETATM 359 C4 LG1 J 1 3.364 2.173 -13.438 1.00 0.00 C \r\n< HETATM 360 C5 LG1 J 1 1.559 3.889 -13.019 1.00 0.00 C \r\n< HETATM 361 C6 LG1 J 1 -1.170 7.377 -14.731 1.00 0.00 C \r\n< HETATM 362 C7 LG1 J 1 2.555 2.912 -12.587 1.00 0.00 C \r\n< HETATM 363 C8 LG1 J 1 1.501 4.715 -14.079 1.00 0.00 C \r\n< HETATM 364 C9 LG1 J 1 -3.614 8.669 -16.449 1.00 0.00 C \r\n< HETATM 365 C10 LG1 J 1 2.696 2.689 -11.234 1.00 0.00 C \r\n< HETATM 366 C11 LG1 J 1 3.616 1.796 -10.736 1.00 0.00 C \r\n< HETATM 367 O3 LG1 J 1 -3.826 7.478 -16.501 1.00 0.00 O \r\n< HETATM 368 C12 LG1 J 1 4.268 1.271 -12.943 1.00 0.00 C \r\n< HETATM 369 C13 LG1 J 1 2.557 4.794 -15.145 1.00 0.00 C \r\n< HETATM 370 C14 LG1 J 1 4.390 1.071 -11.600 1.00 0.00 C \r\n< HETATM 371 C15 LG1 J 1 0.380 5.609 -14.122 1.00 0.00 C \r\n< HETATM 372 H13 LG1 J 1 -4.979 9.247 -17.414 1.00 0.00 H \r\n< HETATM 373 H1 LG1 J 1 -2.189 10.087 -16.126 1.00 0.00 H \r\n< HETATM 374 H2 LG1 J 1 -2.703 9.431 -14.796 1.00 0.00 H \r\n< HETATM 375 H3 LG1 J 1 3.291 2.292 -14.357 1.00 0.00 H \r\n< HETATM 376 H4 LG1 J 1 0.825 3.952 -12.453 1.00 0.00 H \r\n< HETATM 377 H5 LG1 J 1 2.153 3.157 -10.641 1.00 0.00 H \r\n< HETATM 378 H6 LG1 J 1 3.712 1.684 -9.818 1.00 0.00 H \r\n< HETATM 379 H7 LG1 J 1 4.805 0.789 -13.530 1.00 0.00 H \r\n< HETATM 380 H8 LG1 J 1 3.373 4.407 -14.816 1.00 0.00 H \r\n< HETATM 381 H9 LG1 J 1 2.709 5.713 -15.377 1.00 0.00 H \r\n< HETATM 382 H10 LG1 J 1 2.263 4.311 -15.921 1.00 0.00 H \r\n< HETATM 383 H11 LG1 J 1 4.996 0.445 -11.274 1.00 0.00 H \r\n< HETATM 384 H12 LG1 J 1 -0.212 5.505 -13.412 1.00 0.00 H \r\n< TER \r\n< HETATM 386 S1 LG1 K 1 -1.505 7.078 0.952 1.00 0.00 S \r\n< HETATM 387 S2 LG1 K 1 -2.691 9.294 -0.613 1.00 0.00 S \r\n< HETATM 388 N1 LG1 K 1 -3.589 8.343 1.717 1.00 0.00 N \r\n< HETATM 389 O1 LG1 K 1 -6.618 9.584 0.440 1.00 0.00 O \r\n< HETATM 390 C1 LG1 K 1 -2.247 6.563 2.454 1.00 0.00 C \r\n< HETATM 391 O2 LG1 K 1 -4.215 7.266 3.629 1.00 0.00 O \r\n< HETATM 392 C2 LG1 K 1 -2.687 8.314 0.684 1.00 0.00 C \r\n< HETATM 393 C3 LG1 K 1 -4.716 9.248 1.727 1.00 0.00 C \r\n< HETATM 394 C4 LG1 K 1 1.094 2.173 4.001 1.00 0.00 C \r\n< HETATM 395 C5 LG1 K 1 -0.710 3.889 4.420 1.00 0.00 C \r\n< HETATM 396 C6 LG1 K 1 -3.440 7.377 2.709 1.00 0.00 C \r\n< HETATM 397 C7 LG1 K 1 0.285 2.912 4.852 1.00 0.00 C \r\n< HETATM 398 C8 LG1 K 1 -0.769 4.715 3.360 1.00 0.00 C \r\n< HETATM 399 C9 LG1 K 1 -5.883 8.669 0.990 1.00 0.00 C \r\n< HETATM 400 C10 LG1 K 1 0.426 2.689 6.205 1.00 0.00 C \r\n< HETATM 401 C11 LG1 K 1 1.346 1.796 6.704 1.00 0.00 C \r\n< HETATM 402 O3 LG1 K 1 -6.095 7.478 0.939 1.00 0.00 O \r\n< HETATM 403 C12 LG1 K 1 1.998 1.271 4.497 1.00 0.00 C \r\n< HETATM 404 C13 LG1 K 1 0.287 4.794 2.295 1.00 0.00 C \r\n< HETATM 405 C14 LG1 K 1 2.120 1.071 5.840 1.00 0.00 C \r\n< HETATM 406 C15 LG1 K 1 -1.890 5.609 3.318 1.00 0.00 C \r\n< HETATM 407 H13 LG1 K 1 -7.249 9.247 0.026 1.00 0.00 H \r\n< HETATM 408 H1 LG1 K 1 -4.459 10.087 1.314 1.00 0.00 H \r\n< HETATM 409 H2 LG1 K 1 -4.973 9.431 2.644 1.00 0.00 H \r\n< HETATM 410 H3 LG1 K 1 1.021 2.292 3.083 1.00 0.00 H \r\n< HETATM 411 H4 LG1 K 1 -1.445 3.952 4.987 1.00 0.00 H \r\n< HETATM 412 H5 LG1 K 1 -0.116 3.157 6.799 1.00 0.00 H \r\n< HETATM 413 H6 LG1 K 1 1.442 1.684 7.621 1.00 0.00 H \r\n< HETATM 414 H7 LG1 K 1 2.535 0.789 3.910 1.00 0.00 H \r\n< HETATM 415 H8 LG1 K 1 1.103 4.407 2.623 1.00 0.00 H \r\n< HETATM 416 H9 LG1 K 1 0.439 5.713 2.062 1.00 0.00 H \r\n< HETATM 417 H10 LG1 K 1 -0.006 4.311 1.519 1.00 0.00 H \r\n< HETATM 418 H11 LG1 K 1 2.726 0.445 6.166 1.00 0.00 H \r\n< HETATM 419 H12 LG1 K 1 -2.482 5.505 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 421 S1 LG1 L 1 0.765 12.406 -16.488 1.00 0.00 S \r\n< HETATM 422 S2 LG1 L 1 -0.421 14.623 -18.053 1.00 0.00 S \r\n< HETATM 423 N1 LG1 L 1 -1.319 13.671 -15.723 1.00 0.00 N \r\n< HETATM 424 O1 LG1 L 1 -4.349 14.913 -16.999 1.00 0.00 O \r\n< HETATM 425 C1 LG1 L 1 0.023 11.891 -14.986 1.00 0.00 C \r\n< HETATM 426 O2 LG1 L 1 -1.945 12.594 -13.811 1.00 0.00 O \r\n< HETATM 427 C2 LG1 L 1 -0.417 13.643 -16.755 1.00 0.00 C \r\n< HETATM 428 C3 LG1 L 1 -2.447 14.576 -15.713 1.00 0.00 C \r\n< HETATM 429 C4 LG1 L 1 3.364 7.501 -13.438 1.00 0.00 C \r\n< HETATM 430 C5 LG1 L 1 1.559 9.217 -13.019 1.00 0.00 C \r\n< HETATM 431 C6 LG1 L 1 -1.170 12.705 -14.731 1.00 0.00 C \r\n< HETATM 432 C7 LG1 L 1 2.555 8.240 -12.587 1.00 0.00 C \r\n< HETATM 433 C8 LG1 L 1 1.501 10.043 -14.079 1.00 0.00 C \r\n< HETATM 434 C9 LG1 L 1 -3.614 13.997 -16.449 1.00 0.00 C \r\n< HETATM 435 C10 LG1 L 1 2.696 8.018 -11.234 1.00 0.00 C \r\n< HETATM 436 C11 LG1 L 1 3.616 7.124 -10.736 1.00 0.00 C \r\n< HETATM 437 O3 LG1 L 1 -3.826 12.806 -16.501 1.00 0.00 O \r\n< HETATM 438 C12 LG1 L 1 4.268 6.599 -12.943 1.00 0.00 C \r\n< HETATM 439 C13 LG1 L 1 2.557 10.122 -15.145 1.00 0.00 C \r\n< HETATM 440 C14 LG1 L 1 4.390 6.399 -11.600 1.00 0.00 C \r\n< HETATM 441 C15 LG1 L 1 0.380 10.937 -14.122 1.00 0.00 C \r\n< HETATM 442 H13 LG1 L 1 -4.979 14.575 -17.414 1.00 0.00 H \r\n< HETATM 443 H1 LG1 L 1 -2.189 15.415 -16.126 1.00 0.00 H \r\n< HETATM 444 H2 LG1 L 1 -2.703 14.759 -14.796 1.00 0.00 H \r\n< HETATM 445 H3 LG1 L 1 3.291 7.620 -14.357 1.00 0.00 H \r\n< HETATM 446 H4 LG1 L 1 0.825 9.280 -12.453 1.00 0.00 H \r\n< HETATM 447 H5 LG1 L 1 2.153 8.485 -10.641 1.00 0.00 H \r\n< HETATM 448 H6 LG1 L 1 3.712 7.012 -9.818 1.00 0.00 H \r\n< HETATM 449 H7 LG1 L 1 4.805 6.118 -13.530 1.00 0.00 H \r\n< HETATM 450 H8 LG1 L 1 3.373 9.736 -14.816 1.00 0.00 H \r\n< HETATM 451 H9 LG1 L 1 2.709 11.041 -15.377 1.00 0.00 H \r\n< HETATM 452 H10 LG1 L 1 2.263 9.639 -15.921 1.00 0.00 H \r\n< HETATM 453 H11 LG1 L 1 4.996 5.774 -11.274 1.00 0.00 H \r\n< HETATM 454 H12 LG1 L 1 -0.212 10.833 -13.412 1.00 0.00 H \r\n< TER \r\n< HETATM 456 S1 LG1 M 1 -1.505 12.406 0.952 1.00 0.00 S \r\n< HETATM 457 S2 LG1 M 1 -2.691 14.623 -0.613 1.00 0.00 S \r\n< HETATM 458 N1 LG1 M 1 -3.589 13.671 1.717 1.00 0.00 N \r\n< HETATM 459 O1 LG1 M 1 -6.618 14.913 0.440 1.00 0.00 O \r\n< HETATM 460 C1 LG1 M 1 -2.247 11.891 2.454 1.00 0.00 C \r\n< HETATM 461 O2 LG1 M 1 -4.215 12.594 3.629 1.00 0.00 O \r\n< HETATM 462 C2 LG1 M 1 -2.687 13.643 0.684 1.00 0.00 C \r\n< HETATM 463 C3 LG1 M 1 -4.716 14.576 1.727 1.00 0.00 C \r\n< HETATM 464 C4 LG1 M 1 1.094 7.501 4.001 1.00 0.00 C \r\n< HETATM 465 C5 LG1 M 1 -0.710 9.217 4.420 1.00 0.00 C \r\n< HETATM 466 C6 LG1 M 1 -3.440 12.705 2.709 1.00 0.00 C \r\n< HETATM 467 C7 LG1 M 1 0.285 8.240 4.852 1.00 0.00 C \r\n< HETATM 468 C8 LG1 M 1 -0.769 10.043 3.360 1.00 0.00 C \r\n< HETATM 469 C9 LG1 M 1 -5.883 13.997 0.990 1.00 0.00 C \r\n< HETATM 470 C10 LG1 M 1 0.426 8.018 6.205 1.00 0.00 C \r\n< HETATM 471 C11 LG1 M 1 1.346 7.124 6.704 1.00 0.00 C \r\n< HETATM 472 O3 LG1 M 1 -6.095 12.806 0.939 1.00 0.00 O \r\n< HETATM 473 C12 LG1 M 1 1.998 6.599 4.497 1.00 0.00 C \r\n< HETATM 474 C13 LG1 M 1 0.287 10.122 2.295 1.00 0.00 C \r\n< HETATM 475 C14 LG1 M 1 2.120 6.399 5.840 1.00 0.00 C \r\n< HETATM 476 C15 LG1 M 1 -1.890 10.937 3.318 1.00 0.00 C \r\n< HETATM 477 H13 LG1 M 1 -7.249 14.575 0.026 1.00 0.00 H \r\n< HETATM 478 H1 LG1 M 1 -4.459 15.415 1.314 1.00 0.00 H \r\n< HETATM 479 H2 LG1 M 1 -4.973 14.759 2.644 1.00 0.00 H \r\n< HETATM 480 H3 LG1 M 1 1.021 7.620 3.083 1.00 0.00 H \r\n< HETATM 481 H4 LG1 M 1 -1.445 9.280 4.987 1.00 0.00 H \r\n< HETATM 482 H5 LG1 M 1 -0.116 8.485 6.799 1.00 0.00 H \r\n< HETATM 483 H6 LG1 M 1 1.442 7.012 7.621 1.00 0.00 H \r\n< HETATM 484 H7 LG1 M 1 2.535 6.118 3.910 1.00 0.00 H \r\n< HETATM 485 H8 LG1 M 1 1.103 9.736 2.623 1.00 0.00 H \r\n< HETATM 486 H9 LG1 M 1 0.439 11.041 2.062 1.00 0.00 H \r\n< HETATM 487 H10 LG1 M 1 -0.006 9.639 1.519 1.00 0.00 H \r\n< HETATM 488 H11 LG1 M 1 2.726 5.774 6.166 1.00 0.00 H \r\n< HETATM 489 H12 LG1 M 1 -2.482 10.833 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 491 S1 LG1 N 1 13.257 -8.907 0.952 1.00 0.00 S \r\n< HETATM 492 S2 LG1 N 1 12.072 -6.690 -0.613 1.00 0.00 S \r\n< HETATM 493 N1 LG1 N 1 11.173 -7.642 1.717 1.00 0.00 N \r\n< HETATM 494 O1 LG1 N 1 8.144 -6.400 0.440 1.00 0.00 O \r\n< HETATM 495 C1 LG1 N 1 12.516 -9.422 2.454 1.00 0.00 C \r\n< HETATM 496 O2 LG1 N 1 10.548 -8.719 3.629 1.00 0.00 O \r\n< HETATM 497 C2 LG1 N 1 12.075 -7.671 0.684 1.00 0.00 C \r\n< HETATM 498 C3 LG1 N 1 10.046 -6.737 1.727 1.00 0.00 C \r\n< HETATM 499 C4 LG1 N 1 15.856 -13.812 4.001 1.00 0.00 C \r\n< HETATM 500 C5 LG1 N 1 14.052 -12.096 4.420 1.00 0.00 C \r\n< HETATM 501 C6 LG1 N 1 11.322 -8.608 2.709 1.00 0.00 C \r\n< HETATM 502 C7 LG1 N 1 15.047 -13.073 4.852 1.00 0.00 C \r\n< HETATM 503 C8 LG1 N 1 13.993 -11.270 3.360 1.00 0.00 C \r\n< HETATM 504 C9 LG1 N 1 8.879 -7.316 0.990 1.00 0.00 C \r\n< HETATM 505 C10 LG1 N 1 15.189 -13.295 6.205 1.00 0.00 C \r\n< HETATM 506 C11 LG1 N 1 16.108 -14.189 6.704 1.00 0.00 C \r\n< HETATM 507 O3 LG1 N 1 8.667 -8.507 0.939 1.00 0.00 O \r\n< HETATM 508 C12 LG1 N 1 16.760 -14.714 4.497 1.00 0.00 C \r\n< HETATM 509 C13 LG1 N 1 15.049 -11.191 2.295 1.00 0.00 C \r\n< HETATM 510 C14 LG1 N 1 16.882 -14.914 5.840 1.00 0.00 C \r\n< HETATM 511 C15 LG1 N 1 12.873 -10.376 3.318 1.00 0.00 C \r\n< HETATM 512 H13 LG1 N 1 7.513 -6.738 0.026 1.00 0.00 H \r\n< HETATM 513 H1 LG1 N 1 10.303 -5.898 1.314 1.00 0.00 H \r\n< HETATM 514 H2 LG1 N 1 9.789 -6.554 2.644 1.00 0.00 H \r\n< HETATM 515 H3 LG1 N 1 15.783 -13.693 3.083 1.00 0.00 H \r\n< HETATM 516 H4 LG1 N 1 13.317 -12.033 4.987 1.00 0.00 H \r\n< HETATM 517 H5 LG1 N 1 14.646 -12.828 6.799 1.00 0.00 H \r\n< HETATM 518 H6 LG1 N 1 16.204 -14.301 7.621 1.00 0.00 H \r\n< HETATM 519 H7 LG1 N 1 17.297 -15.195 3.910 1.00 0.00 H \r\n< HETATM 520 H8 LG1 N 1 15.865 -11.578 2.623 1.00 0.00 H \r\n< HETATM 521 H9 LG1 N 1 15.201 -10.272 2.062 1.00 0.00 H \r\n< HETATM 522 H10 LG1 N 1 14.756 -11.674 1.519 1.00 0.00 H \r\n< HETATM 523 H11 LG1 N 1 17.488 -15.539 6.166 1.00 0.00 H \r\n< HETATM 524 H12 LG1 N 1 12.280 -10.480 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 526 S1 LG1 O 1 13.257 -3.578 0.952 1.00 0.00 S \r\n< HETATM 527 S2 LG1 O 1 12.072 -1.362 -0.613 1.00 0.00 S \r\n< HETATM 528 N1 LG1 O 1 11.173 -2.314 1.717 1.00 0.00 N \r\n< HETATM 529 O1 LG1 O 1 8.144 -1.072 0.440 1.00 0.00 O \r\n< HETATM 530 C1 LG1 O 1 12.516 -4.093 2.454 1.00 0.00 C \r\n< HETATM 531 O2 LG1 O 1 10.548 -3.391 3.629 1.00 0.00 O \r\n< HETATM 532 C2 LG1 O 1 12.075 -2.342 0.684 1.00 0.00 C \r\n< HETATM 533 C3 LG1 O 1 10.046 -1.408 1.727 1.00 0.00 C \r\n< HETATM 534 C4 LG1 O 1 15.856 -8.483 4.001 1.00 0.00 C \r\n< HETATM 535 C5 LG1 O 1 14.052 -6.768 4.420 1.00 0.00 C \r\n< HETATM 536 C6 LG1 O 1 11.322 -3.279 2.709 1.00 0.00 C \r\n< HETATM 537 C7 LG1 O 1 15.047 -7.744 4.852 1.00 0.00 C \r\n< HETATM 538 C8 LG1 O 1 13.993 -5.942 3.360 1.00 0.00 C \r\n< HETATM 539 C9 LG1 O 1 8.879 -1.987 0.990 1.00 0.00 C \r\n< HETATM 540 C10 LG1 O 1 15.189 -7.967 6.205 1.00 0.00 C \r\n< HETATM 541 C11 LG1 O 1 16.108 -8.861 6.704 1.00 0.00 C \r\n< HETATM 542 O3 LG1 O 1 8.667 -3.179 0.939 1.00 0.00 O \r\n< HETATM 543 C12 LG1 O 1 16.760 -9.386 4.497 1.00 0.00 C \r\n< HETATM 544 C13 LG1 O 1 15.049 -5.862 2.295 1.00 0.00 C \r\n< HETATM 545 C14 LG1 O 1 16.882 -9.586 5.840 1.00 0.00 C \r\n< HETATM 546 C15 LG1 O 1 12.873 -5.047 3.318 1.00 0.00 C \r\n< HETATM 547 H13 LG1 O 1 7.513 -1.409 0.026 1.00 0.00 H \r\n< HETATM 548 H1 LG1 O 1 10.303 -0.570 1.314 1.00 0.00 H \r\n< HETATM 549 H2 LG1 O 1 9.789 -1.225 2.644 1.00 0.00 H \r\n< HETATM 550 H3 LG1 O 1 15.783 -8.365 3.083 1.00 0.00 H \r\n< HETATM 551 H4 LG1 O 1 13.317 -6.705 4.987 1.00 0.00 H \r\n< HETATM 552 H5 LG1 O 1 14.646 -7.500 6.799 1.00 0.00 H \r\n< HETATM 553 H6 LG1 O 1 16.204 -8.973 7.621 1.00 0.00 H \r\n< HETATM 554 H7 LG1 O 1 17.297 -9.867 3.910 1.00 0.00 H \r\n< HETATM 555 H8 LG1 O 1 15.865 -6.249 2.623 1.00 0.00 H \r\n< HETATM 556 H9 LG1 O 1 15.201 -4.944 2.062 1.00 0.00 H \r\n< HETATM 557 H10 LG1 O 1 14.756 -6.346 1.519 1.00 0.00 H \r\n< HETATM 558 H11 LG1 O 1 17.488 -10.211 6.166 1.00 0.00 H \r\n< HETATM 559 H12 LG1 O 1 12.280 -5.152 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 561 S1 LG1 P 1 13.257 1.750 0.952 1.00 0.00 S \r\n< HETATM 562 S2 LG1 P 1 12.072 3.966 -0.613 1.00 0.00 S \r\n< HETATM 563 N1 LG1 P 1 11.173 3.014 1.717 1.00 0.00 N \r\n< HETATM 564 O1 LG1 P 1 8.144 4.256 0.440 1.00 0.00 O \r\n< HETATM 565 C1 LG1 P 1 12.516 1.235 2.454 1.00 0.00 C \r\n< HETATM 566 O2 LG1 P 1 10.548 1.937 3.629 1.00 0.00 O \r\n< HETATM 567 C2 LG1 P 1 12.075 2.986 0.684 1.00 0.00 C \r\n< HETATM 568 C3 LG1 P 1 10.046 3.920 1.727 1.00 0.00 C \r\n< HETATM 569 C4 LG1 P 1 15.856 -3.155 4.001 1.00 0.00 C \r\n< HETATM 570 C5 LG1 P 1 14.052 -1.440 4.420 1.00 0.00 C \r\n< HETATM 571 C6 LG1 P 1 11.322 2.049 2.709 1.00 0.00 C \r\n< HETATM 572 C7 LG1 P 1 15.047 -2.416 4.852 1.00 0.00 C \r\n< HETATM 573 C8 LG1 P 1 13.993 -0.613 3.360 1.00 0.00 C \r\n< HETATM 574 C9 LG1 P 1 8.879 3.341 0.990 1.00 0.00 C \r\n< HETATM 575 C10 LG1 P 1 15.189 -2.639 6.205 1.00 0.00 C \r\n< HETATM 576 C11 LG1 P 1 16.108 -3.533 6.704 1.00 0.00 C \r\n< HETATM 577 O3 LG1 P 1 8.667 2.149 0.939 1.00 0.00 O \r\n< HETATM 578 C12 LG1 P 1 16.760 -4.057 4.497 1.00 0.00 C \r\n< HETATM 579 C13 LG1 P 1 15.049 -0.534 2.295 1.00 0.00 C \r\n< HETATM 580 C14 LG1 P 1 16.882 -4.257 5.840 1.00 0.00 C \r\n< HETATM 581 C15 LG1 P 1 12.873 0.281 3.318 1.00 0.00 C \r\n< HETATM 582 H13 LG1 P 1 7.513 3.919 0.026 1.00 0.00 H \r\n< HETATM 583 H1 LG1 P 1 10.303 4.759 1.314 1.00 0.00 H \r\n< HETATM 584 H2 LG1 P 1 9.789 4.103 2.644 1.00 0.00 H \r\n< HETATM 585 H3 LG1 P 1 15.783 -3.036 3.083 1.00 0.00 H \r\n< HETATM 586 H4 LG1 P 1 13.317 -1.376 4.987 1.00 0.00 H \r\n< HETATM 587 H5 LG1 P 1 14.646 -2.171 6.799 1.00 0.00 H \r\n< HETATM 588 H6 LG1 P 1 16.204 -3.644 7.621 1.00 0.00 H \r\n< HETATM 589 H7 LG1 P 1 17.297 -4.539 3.910 1.00 0.00 H \r\n< HETATM 590 H8 LG1 P 1 15.865 -0.921 2.623 1.00 0.00 H \r\n< HETATM 591 H9 LG1 P 1 15.201 0.384 2.062 1.00 0.00 H \r\n< HETATM 592 H10 LG1 P 1 14.756 -1.018 1.519 1.00 0.00 H \r\n< HETATM 593 H11 LG1 P 1 17.488 -4.883 6.166 1.00 0.00 H \r\n< HETATM 594 H12 LG1 P 1 12.280 0.176 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 596 S1 LG1 Q 1 13.257 7.078 0.952 1.00 0.00 S \r\n< HETATM 597 S2 LG1 Q 1 12.072 9.294 -0.613 1.00 0.00 S \r\n< HETATM 598 N1 LG1 Q 1 11.173 8.343 1.717 1.00 0.00 N \r\n< HETATM 599 O1 LG1 Q 1 8.144 9.584 0.440 1.00 0.00 O \r\n< HETATM 600 C1 LG1 Q 1 12.516 6.563 2.454 1.00 0.00 C \r\n< HETATM 601 O2 LG1 Q 1 10.548 7.266 3.629 1.00 0.00 O \r\n< HETATM 602 C2 LG1 Q 1 12.075 8.314 0.684 1.00 0.00 C \r\n< HETATM 603 C3 LG1 Q 1 10.046 9.248 1.727 1.00 0.00 C \r\n< HETATM 604 C4 LG1 Q 1 15.856 2.173 4.001 1.00 0.00 C \r\n< HETATM 605 C5 LG1 Q 1 14.052 3.889 4.420 1.00 0.00 C \r\n< HETATM 606 C6 LG1 Q 1 11.322 7.377 2.709 1.00 0.00 C \r\n< HETATM 607 C7 LG1 Q 1 15.047 2.912 4.852 1.00 0.00 C \r\n< HETATM 608 C8 LG1 Q 1 13.993 4.715 3.360 1.00 0.00 C \r\n< HETATM 609 C9 LG1 Q 1 8.879 8.669 0.990 1.00 0.00 C \r\n< HETATM 610 C10 LG1 Q 1 15.189 2.689 6.205 1.00 0.00 C \r\n< HETATM 611 C11 LG1 Q 1 16.108 1.796 6.704 1.00 0.00 C \r\n< HETATM 612 O3 LG1 Q 1 8.667 7.478 0.939 1.00 0.00 O \r\n< HETATM 613 C12 LG1 Q 1 16.760 1.271 4.497 1.00 0.00 C \r\n< HETATM 614 C13 LG1 Q 1 15.049 4.794 2.295 1.00 0.00 C \r\n< HETATM 615 C14 LG1 Q 1 16.882 1.071 5.840 1.00 0.00 C \r\n< HETATM 616 C15 LG1 Q 1 12.873 5.609 3.318 1.00 0.00 C \r\n< HETATM 617 H13 LG1 Q 1 7.513 9.247 0.026 1.00 0.00 H \r\n< HETATM 618 H1 LG1 Q 1 10.303 10.087 1.314 1.00 0.00 H \r\n< HETATM 619 H2 LG1 Q 1 9.789 9.431 2.644 1.00 0.00 H \r\n< HETATM 620 H3 LG1 Q 1 15.783 2.292 3.083 1.00 0.00 H \r\n< HETATM 621 H4 LG1 Q 1 13.317 3.952 4.987 1.00 0.00 H \r\n< HETATM 622 H5 LG1 Q 1 14.646 3.157 6.799 1.00 0.00 H \r\n< HETATM 623 H6 LG1 Q 1 16.204 1.684 7.621 1.00 0.00 H \r\n< HETATM 624 H7 LG1 Q 1 17.297 0.789 3.910 1.00 0.00 H \r\n< HETATM 625 H8 LG1 Q 1 15.865 4.407 2.623 1.00 0.00 H \r\n< HETATM 626 H9 LG1 Q 1 15.201 5.713 2.062 1.00 0.00 H \r\n< HETATM 627 H10 LG1 Q 1 14.756 4.311 1.519 1.00 0.00 H \r\n< HETATM 628 H11 LG1 Q 1 17.488 0.445 6.166 1.00 0.00 H \r\n< HETATM 629 H12 LG1 Q 1 12.280 5.505 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 631 S1 LG1 R 1 13.257 12.406 0.952 1.00 0.00 S \r\n< HETATM 632 S2 LG1 R 1 12.072 14.623 -0.613 1.00 0.00 S \r\n< HETATM 633 N1 LG1 R 1 11.173 13.671 1.717 1.00 0.00 N \r\n< HETATM 634 O1 LG1 R 1 8.144 14.913 0.440 1.00 0.00 O \r\n< HETATM 635 C1 LG1 R 1 12.516 11.891 2.454 1.00 0.00 C \r\n< HETATM 636 O2 LG1 R 1 10.548 12.594 3.629 1.00 0.00 O \r\n< HETATM 637 C2 LG1 R 1 12.075 13.643 0.684 1.00 0.00 C \r\n< HETATM 638 C3 LG1 R 1 10.046 14.576 1.727 1.00 0.00 C \r\n< HETATM 639 C4 LG1 R 1 15.856 7.501 4.001 1.00 0.00 C \r\n< HETATM 640 C5 LG1 R 1 14.052 9.217 4.420 1.00 0.00 C \r\n< HETATM 641 C6 LG1 R 1 11.322 12.705 2.709 1.00 0.00 C \r\n< HETATM 642 C7 LG1 R 1 15.047 8.240 4.852 1.00 0.00 C \r\n< HETATM 643 C8 LG1 R 1 13.993 10.043 3.360 1.00 0.00 C \r\n< HETATM 644 C9 LG1 R 1 8.879 13.997 0.990 1.00 0.00 C \r\n< HETATM 645 C10 LG1 R 1 15.189 8.018 6.205 1.00 0.00 C \r\n< HETATM 646 C11 LG1 R 1 16.108 7.124 6.704 1.00 0.00 C \r\n< HETATM 647 O3 LG1 R 1 8.667 12.806 0.939 1.00 0.00 O \r\n< HETATM 648 C12 LG1 R 1 16.760 6.599 4.497 1.00 0.00 C \r\n< HETATM 649 C13 LG1 R 1 15.049 10.122 2.295 1.00 0.00 C \r\n< HETATM 650 C14 LG1 R 1 16.882 6.399 5.840 1.00 0.00 C \r\n< HETATM 651 C15 LG1 R 1 12.873 10.937 3.318 1.00 0.00 C \r\n< HETATM 652 H13 LG1 R 1 7.513 14.575 0.026 1.00 0.00 H \r\n< HETATM 653 H1 LG1 R 1 10.303 15.415 1.314 1.00 0.00 H \r\n< HETATM 654 H2 LG1 R 1 9.789 14.759 2.644 1.00 0.00 H \r\n< HETATM 655 H3 LG1 R 1 15.783 7.620 3.083 1.00 0.00 H \r\n< HETATM 656 H4 LG1 R 1 13.317 9.280 4.987 1.00 0.00 H \r\n< HETATM 657 H5 LG1 R 1 14.646 8.485 6.799 1.00 0.00 H \r\n< HETATM 658 H6 LG1 R 1 16.204 7.012 7.621 1.00 0.00 H \r\n< HETATM 659 H7 LG1 R 1 17.297 6.118 3.910 1.00 0.00 H \r\n< HETATM 660 H8 LG1 R 1 15.865 9.736 2.623 1.00 0.00 H \r\n< HETATM 661 H9 LG1 R 1 15.201 11.041 2.062 1.00 0.00 H \r\n< HETATM 662 H10 LG1 R 1 14.756 9.639 1.519 1.00 0.00 H \r\n< HETATM 663 H11 LG1 R 1 17.488 5.774 6.166 1.00 0.00 H \r\n< HETATM 664 H12 LG1 R 1 12.280 10.833 4.028 1.00 0.00 H \r\n< TER \r\n< HETATM 666 S1 LG1 S 1 -4.743 -6.243 -9.668 1.00 0.00 S \r\n< HETATM 667 S2 LG1 S 1 -3.557 -4.026 -8.103 1.00 0.00 S \r\n< HETATM 668 N1 LG1 S 1 -2.658 -4.978 -10.433 1.00 0.00 N \r\n< HETATM 669 O1 LG1 S 1 0.371 -3.736 -9.156 1.00 0.00 O \r\n< HETATM 670 C1 LG1 S 1 -4.001 -6.758 -11.170 1.00 0.00 C \r\n< HETATM 671 O2 LG1 S 1 -2.033 -6.055 -12.345 1.00 0.00 O \r\n< HETATM 672 C2 LG1 S 1 -3.560 -5.006 -9.400 1.00 0.00 C \r\n< HETATM 673 C3 LG1 S 1 -1.531 -4.073 -10.443 1.00 0.00 C \r\n< HETATM 674 C4 LG1 S 1 -7.341 -11.148 -12.717 1.00 0.00 C \r\n< HETATM 675 C5 LG1 S 1 -5.537 -9.432 -13.136 1.00 0.00 C \r\n< HETATM 676 C6 LG1 S 1 -2.808 -5.943 -11.424 1.00 0.00 C \r\n< HETATM 677 C7 LG1 S 1 -6.533 -10.409 -13.568 1.00 0.00 C \r\n< HETATM 678 C8 LG1 S 1 -5.479 -8.606 -12.076 1.00 0.00 C \r\n< HETATM 679 C9 LG1 S 1 -0.364 -4.652 -9.706 1.00 0.00 C \r\n< HETATM 680 C10 LG1 S 1 -6.674 -10.631 -14.921 1.00 0.00 C \r\n< HETATM 681 C11 LG1 S 1 -7.594 -11.525 -15.420 1.00 0.00 C \r\n< HETATM 682 O3 LG1 S 1 -0.152 -5.843 -9.655 1.00 0.00 O \r\n< HETATM 683 C12 LG1 S 1 -8.245 -12.050 -13.213 1.00 0.00 C \r\n< HETATM 684 C13 LG1 S 1 -6.534 -8.527 -11.011 1.00 0.00 C \r\n< HETATM 685 C14 LG1 S 1 -8.367 -12.250 -14.556 1.00 0.00 C \r\n< HETATM 686 C15 LG1 S 1 -4.358 -7.711 -12.033 1.00 0.00 C \r\n< HETATM 687 H13 LG1 S 1 1.002 -4.074 -8.742 1.00 0.00 H \r\n< HETATM 688 H1 LG1 S 1 -1.789 -3.234 -10.030 1.00 0.00 H \r\n< HETATM 689 H2 LG1 S 1 -1.275 -3.889 -11.360 1.00 0.00 H \r\n< HETATM 690 H3 LG1 S 1 -7.268 -11.029 -11.799 1.00 0.00 H \r\n< HETATM 691 H4 LG1 S 1 -4.802 -9.369 -13.703 1.00 0.00 H \r\n< HETATM 692 H5 LG1 S 1 -6.131 -10.164 -15.515 1.00 0.00 H \r\n< HETATM 693 H6 LG1 S 1 -7.690 -11.637 -16.337 1.00 0.00 H \r\n< HETATM 694 H7 LG1 S 1 -8.782 -12.531 -12.626 1.00 0.00 H \r\n< HETATM 695 H8 LG1 S 1 -7.350 -8.913 -11.339 1.00 0.00 H \r\n< HETATM 696 H9 LG1 S 1 -6.687 -7.608 -10.778 1.00 0.00 H \r\n< HETATM 697 H10 LG1 S 1 -6.241 -9.010 -10.234 1.00 0.00 H \r\n< HETATM 698 H11 LG1 S 1 -8.973 -12.875 -14.881 1.00 0.00 H \r\n< HETATM 699 H12 LG1 S 1 -3.766 -7.816 -12.744 1.00 0.00 H \r\n< TER \r\n< HETATM 701 S1 LG1 T 1 -7.012 -6.243 7.772 1.00 0.00 S \r\n< HETATM 702 S2 LG1 T 1 -5.826 -4.026 9.337 1.00 0.00 S \r\n< HETATM 703 N1 LG1 T 1 -4.928 -4.978 7.007 1.00 0.00 N \r\n< HETATM 704 O1 LG1 T 1 -1.899 -3.736 8.283 1.00 0.00 O \r\n< HETATM 705 C1 LG1 T 1 -6.270 -6.758 6.270 1.00 0.00 C \r\n< HETATM 706 O2 LG1 T 1 -4.303 -6.055 5.095 1.00 0.00 O \r\n< HETATM 707 C2 LG1 T 1 -5.830 -5.006 8.040 1.00 0.00 C \r\n< HETATM 708 C3 LG1 T 1 -3.801 -4.073 6.997 1.00 0.00 C \r\n< HETATM 709 C4 LG1 T 1 -9.611 -11.148 4.723 1.00 0.00 C \r\n< HETATM 710 C5 LG1 T 1 -7.807 -9.432 4.303 1.00 0.00 C \r\n< HETATM 711 C6 LG1 T 1 -5.077 -5.943 6.015 1.00 0.00 C \r\n< HETATM 712 C7 LG1 T 1 -8.802 -10.409 3.872 1.00 0.00 C \r\n< HETATM 713 C8 LG1 T 1 -7.748 -8.606 5.363 1.00 0.00 C \r\n< HETATM 714 C9 LG1 T 1 -2.634 -4.652 7.733 1.00 0.00 C \r\n< HETATM 715 C10 LG1 T 1 -8.943 -10.631 2.519 1.00 0.00 C \r\n< HETATM 716 C11 LG1 T 1 -9.863 -11.525 2.020 1.00 0.00 C \r\n< HETATM 717 O3 LG1 T 1 -2.422 -5.843 7.785 1.00 0.00 O \r\n< HETATM 718 C12 LG1 T 1 -10.515 -12.050 4.227 1.00 0.00 C \r\n< HETATM 719 C13 LG1 T 1 -8.804 -8.527 6.429 1.00 0.00 C \r\n< HETATM 720 C14 LG1 T 1 -10.637 -12.250 2.884 1.00 0.00 C \r\n< HETATM 721 C15 LG1 T 1 -6.628 -7.711 5.406 1.00 0.00 C \r\n< HETATM 722 H13 LG1 T 1 -1.268 -4.074 8.698 1.00 0.00 H \r\n< HETATM 723 H1 LG1 T 1 -4.058 -3.234 7.410 1.00 0.00 H \r\n< HETATM 724 H2 LG1 T 1 -3.544 -3.889 6.080 1.00 0.00 H \r\n< HETATM 725 H3 LG1 T 1 -9.538 -11.029 5.641 1.00 0.00 H \r\n< HETATM 726 H4 LG1 T 1 -7.072 -9.369 3.737 1.00 0.00 H \r\n< HETATM 727 H5 LG1 T 1 -8.401 -10.164 1.925 1.00 0.00 H \r\n< HETATM 728 H6 LG1 T 1 -9.959 -11.637 1.103 1.00 0.00 H \r\n< HETATM 729 H7 LG1 T 1 -11.052 -12.531 4.814 1.00 0.00 H \r\n< HETATM 730 H8 LG1 T 1 -9.620 -8.913 6.101 1.00 0.00 H \r\n< HETATM 731 H9 LG1 T 1 -8.956 -7.608 6.662 1.00 0.00 H \r\n< HETATM 732 H10 LG1 T 1 -8.511 -9.010 7.205 1.00 0.00 H \r\n< HETATM 733 H11 LG1 T 1 -11.243 -12.875 2.558 1.00 0.00 H \r\n< HETATM 734 H12 LG1 T 1 -6.035 -7.816 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 736 S1 LG1 U 1 -4.743 -0.914 -9.668 1.00 0.00 S \r\n< HETATM 737 S2 LG1 U 1 -3.557 1.302 -8.103 1.00 0.00 S \r\n< HETATM 738 N1 LG1 U 1 -2.658 0.350 -10.433 1.00 0.00 N \r\n< HETATM 739 O1 LG1 U 1 0.371 1.592 -9.156 1.00 0.00 O \r\n< HETATM 740 C1 LG1 U 1 -4.001 -1.429 -11.170 1.00 0.00 C \r\n< HETATM 741 O2 LG1 U 1 -2.033 -0.727 -12.345 1.00 0.00 O \r\n< HETATM 742 C2 LG1 U 1 -3.560 0.322 -9.400 1.00 0.00 C \r\n< HETATM 743 C3 LG1 U 1 -1.531 1.256 -10.443 1.00 0.00 C \r\n< HETATM 744 C4 LG1 U 1 -7.341 -5.819 -12.717 1.00 0.00 C \r\n< HETATM 745 C5 LG1 U 1 -5.537 -4.104 -13.136 1.00 0.00 C \r\n< HETATM 746 C6 LG1 U 1 -2.808 -0.615 -11.424 1.00 0.00 C \r\n< HETATM 747 C7 LG1 U 1 -6.533 -5.080 -13.568 1.00 0.00 C \r\n< HETATM 748 C8 LG1 U 1 -5.479 -3.277 -12.076 1.00 0.00 C \r\n< HETATM 749 C9 LG1 U 1 -0.364 0.677 -9.706 1.00 0.00 C \r\n< HETATM 750 C10 LG1 U 1 -6.674 -5.303 -14.921 1.00 0.00 C \r\n< HETATM 751 C11 LG1 U 1 -7.594 -6.197 -15.420 1.00 0.00 C \r\n< HETATM 752 O3 LG1 U 1 -0.152 -0.515 -9.655 1.00 0.00 O \r\n< HETATM 753 C12 LG1 U 1 -8.245 -6.722 -13.213 1.00 0.00 C \r\n< HETATM 754 C13 LG1 U 1 -6.534 -3.198 -11.011 1.00 0.00 C \r\n< HETATM 755 C14 LG1 U 1 -8.367 -6.921 -14.556 1.00 0.00 C \r\n< HETATM 756 C15 LG1 U 1 -4.358 -2.383 -12.033 1.00 0.00 C \r\n< HETATM 757 H13 LG1 U 1 1.002 1.255 -8.742 1.00 0.00 H \r\n< HETATM 758 H1 LG1 U 1 -1.789 2.094 -10.030 1.00 0.00 H \r\n< HETATM 759 H2 LG1 U 1 -1.275 1.439 -11.360 1.00 0.00 H \r\n< HETATM 760 H3 LG1 U 1 -7.268 -5.700 -11.799 1.00 0.00 H \r\n< HETATM 761 H4 LG1 U 1 -4.802 -4.041 -13.703 1.00 0.00 H \r\n< HETATM 762 H5 LG1 U 1 -6.131 -4.835 -15.515 1.00 0.00 H \r\n< HETATM 763 H6 LG1 U 1 -7.690 -6.308 -16.337 1.00 0.00 H \r\n< HETATM 764 H7 LG1 U 1 -8.782 -7.203 -12.626 1.00 0.00 H \r\n< HETATM 765 H8 LG1 U 1 -7.350 -3.585 -11.339 1.00 0.00 H \r\n< HETATM 766 H9 LG1 U 1 -6.687 -2.280 -10.778 1.00 0.00 H \r\n< HETATM 767 H10 LG1 U 1 -6.241 -3.682 -10.234 1.00 0.00 H \r\n< HETATM 768 H11 LG1 U 1 -8.973 -7.547 -14.881 1.00 0.00 H \r\n< HETATM 769 H12 LG1 U 1 -3.766 -2.488 -12.744 1.00 0.00 H \r\n< TER \r\n< HETATM 771 S1 LG1 V 1 -7.012 -0.914 7.772 1.00 0.00 S \r\n< HETATM 772 S2 LG1 V 1 -5.826 1.302 9.337 1.00 0.00 S \r\n< HETATM 773 N1 LG1 V 1 -4.928 0.350 7.007 1.00 0.00 N \r\n< HETATM 774 O1 LG1 V 1 -1.899 1.592 8.283 1.00 0.00 O \r\n< HETATM 775 C1 LG1 V 1 -6.270 -1.429 6.270 1.00 0.00 C \r\n< HETATM 776 O2 LG1 V 1 -4.303 -0.727 5.095 1.00 0.00 O \r\n< HETATM 777 C2 LG1 V 1 -5.830 0.322 8.040 1.00 0.00 C \r\n< HETATM 778 C3 LG1 V 1 -3.801 1.256 6.997 1.00 0.00 C \r\n< HETATM 779 C4 LG1 V 1 -9.611 -5.819 4.723 1.00 0.00 C \r\n< HETATM 780 C5 LG1 V 1 -7.807 -4.104 4.303 1.00 0.00 C \r\n< HETATM 781 C6 LG1 V 1 -5.077 -0.615 6.015 1.00 0.00 C \r\n< HETATM 782 C7 LG1 V 1 -8.802 -5.080 3.872 1.00 0.00 C \r\n< HETATM 783 C8 LG1 V 1 -7.748 -3.277 5.363 1.00 0.00 C \r\n< HETATM 784 C9 LG1 V 1 -2.634 0.677 7.733 1.00 0.00 C \r\n< HETATM 785 C10 LG1 V 1 -8.943 -5.303 2.519 1.00 0.00 C \r\n< HETATM 786 C11 LG1 V 1 -9.863 -6.197 2.020 1.00 0.00 C \r\n< HETATM 787 O3 LG1 V 1 -2.422 -0.515 7.785 1.00 0.00 O \r\n< HETATM 788 C12 LG1 V 1 -10.515 -6.722 4.227 1.00 0.00 C \r\n< HETATM 789 C13 LG1 V 1 -8.804 -3.198 6.429 1.00 0.00 C \r\n< HETATM 790 C14 LG1 V 1 -10.637 -6.921 2.884 1.00 0.00 C \r\n< HETATM 791 C15 LG1 V 1 -6.628 -2.383 5.406 1.00 0.00 C \r\n< HETATM 792 H13 LG1 V 1 -1.268 1.255 8.698 1.00 0.00 H \r\n< HETATM 793 H1 LG1 V 1 -4.058 2.094 7.410 1.00 0.00 H \r\n< HETATM 794 H2 LG1 V 1 -3.544 1.439 6.080 1.00 0.00 H \r\n< HETATM 795 H3 LG1 V 1 -9.538 -5.700 5.641 1.00 0.00 H \r\n< HETATM 796 H4 LG1 V 1 -7.072 -4.041 3.737 1.00 0.00 H \r\n< HETATM 797 H5 LG1 V 1 -8.401 -4.835 1.925 1.00 0.00 H \r\n< HETATM 798 H6 LG1 V 1 -9.959 -6.308 1.103 1.00 0.00 H \r\n< HETATM 799 H7 LG1 V 1 -11.052 -7.203 4.814 1.00 0.00 H \r\n< HETATM 800 H8 LG1 V 1 -9.620 -3.585 6.101 1.00 0.00 H \r\n< HETATM 801 H9 LG1 V 1 -8.956 -2.280 6.662 1.00 0.00 H \r\n< HETATM 802 H10 LG1 V 1 -8.511 -3.682 7.205 1.00 0.00 H \r\n< HETATM 803 H11 LG1 V 1 -11.243 -7.547 2.558 1.00 0.00 H \r\n< HETATM 804 H12 LG1 V 1 -6.035 -2.488 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 806 S1 LG1 W 1 -4.743 4.414 -9.668 1.00 0.00 S \r\n< HETATM 807 S2 LG1 W 1 -3.557 6.630 -8.103 1.00 0.00 S \r\n< HETATM 808 N1 LG1 W 1 -2.658 5.679 -10.433 1.00 0.00 N \r\n< HETATM 809 O1 LG1 W 1 0.371 6.920 -9.156 1.00 0.00 O \r\n< HETATM 810 C1 LG1 W 1 -4.001 3.899 -11.170 1.00 0.00 C \r\n< HETATM 811 O2 LG1 W 1 -2.033 4.602 -12.345 1.00 0.00 O \r\n< HETATM 812 C2 LG1 W 1 -3.560 5.650 -9.400 1.00 0.00 C \r\n< HETATM 813 C3 LG1 W 1 -1.531 6.584 -10.443 1.00 0.00 C \r\n< HETATM 814 C4 LG1 W 1 -7.341 -0.491 -12.717 1.00 0.00 C \r\n< HETATM 815 C5 LG1 W 1 -5.537 1.224 -13.136 1.00 0.00 C \r\n< HETATM 816 C6 LG1 W 1 -2.808 4.713 -11.424 1.00 0.00 C \r\n< HETATM 817 C7 LG1 W 1 -6.533 0.248 -13.568 1.00 0.00 C \r\n< HETATM 818 C8 LG1 W 1 -5.479 2.051 -12.076 1.00 0.00 C \r\n< HETATM 819 C9 LG1 W 1 -0.364 6.005 -9.706 1.00 0.00 C \r\n< HETATM 820 C10 LG1 W 1 -6.674 0.025 -14.921 1.00 0.00 C \r\n< HETATM 821 C11 LG1 W 1 -7.594 -0.869 -15.420 1.00 0.00 C \r\n< HETATM 822 O3 LG1 W 1 -0.152 4.814 -9.655 1.00 0.00 O \r\n< HETATM 823 C12 LG1 W 1 -8.245 -1.393 -13.213 1.00 0.00 C \r\n< HETATM 824 C13 LG1 W 1 -6.534 2.130 -11.011 1.00 0.00 C \r\n< HETATM 825 C14 LG1 W 1 -8.367 -1.593 -14.556 1.00 0.00 C \r\n< HETATM 826 C15 LG1 W 1 -4.358 2.945 -12.033 1.00 0.00 C \r\n< HETATM 827 H13 LG1 W 1 1.002 6.583 -8.742 1.00 0.00 H \r\n< HETATM 828 H1 LG1 W 1 -1.789 7.423 -10.030 1.00 0.00 H \r\n< HETATM 829 H2 LG1 W 1 -1.275 6.767 -11.360 1.00 0.00 H \r\n< HETATM 830 H3 LG1 W 1 -7.268 -0.372 -11.799 1.00 0.00 H \r\n< HETATM 831 H4 LG1 W 1 -4.802 1.288 -13.703 1.00 0.00 H \r\n< HETATM 832 H5 LG1 W 1 -6.131 0.493 -15.515 1.00 0.00 H \r\n< HETATM 833 H6 LG1 W 1 -7.690 -0.980 -16.337 1.00 0.00 H \r\n< HETATM 834 H7 LG1 W 1 -8.782 -1.875 -12.626 1.00 0.00 H \r\n< HETATM 835 H8 LG1 W 1 -7.350 1.743 -11.339 1.00 0.00 H \r\n< HETATM 836 H9 LG1 W 1 -6.687 3.048 -10.778 1.00 0.00 H \r\n< HETATM 837 H10 LG1 W 1 -6.241 1.647 -10.234 1.00 0.00 H \r\n< HETATM 838 H11 LG1 W 1 -8.973 -2.219 -14.881 1.00 0.00 H \r\n< HETATM 839 H12 LG1 W 1 -3.766 2.840 -12.744 1.00 0.00 H \r\n< TER \r\n< HETATM 841 S1 LG1 Y 1 -7.012 4.414 7.772 1.00 0.00 S \r\n< HETATM 842 S2 LG1 Y 1 -5.826 6.630 9.337 1.00 0.00 S \r\n< HETATM 843 N1 LG1 Y 1 -4.928 5.679 7.007 1.00 0.00 N \r\n< HETATM 844 O1 LG1 Y 1 -1.899 6.920 8.283 1.00 0.00 O \r\n< HETATM 845 C1 LG1 Y 1 -6.270 3.899 6.270 1.00 0.00 C \r\n< HETATM 846 O2 LG1 Y 1 -4.303 4.602 5.095 1.00 0.00 O \r\n< HETATM 847 C2 LG1 Y 1 -5.830 5.650 8.040 1.00 0.00 C \r\n< HETATM 848 C3 LG1 Y 1 -3.801 6.584 6.997 1.00 0.00 C \r\n< HETATM 849 C4 LG1 Y 1 -9.611 -0.491 4.723 1.00 0.00 C \r\n< HETATM 850 C5 LG1 Y 1 -7.807 1.224 4.303 1.00 0.00 C \r\n< HETATM 851 C6 LG1 Y 1 -5.077 4.713 6.015 1.00 0.00 C \r\n< HETATM 852 C7 LG1 Y 1 -8.802 0.248 3.872 1.00 0.00 C \r\n< HETATM 853 C8 LG1 Y 1 -7.748 2.051 5.363 1.00 0.00 C \r\n< HETATM 854 C9 LG1 Y 1 -2.634 6.005 7.733 1.00 0.00 C \r\n< HETATM 855 C10 LG1 Y 1 -8.943 0.025 2.519 1.00 0.00 C \r\n< HETATM 856 C11 LG1 Y 1 -9.863 -0.869 2.020 1.00 0.00 C \r\n< HETATM 857 O3 LG1 Y 1 -2.422 4.814 7.785 1.00 0.00 O \r\n< HETATM 858 C12 LG1 Y 1 -10.515 -1.393 4.227 1.00 0.00 C \r\n< HETATM 859 C13 LG1 Y 1 -8.804 2.130 6.429 1.00 0.00 C \r\n< HETATM 860 C14 LG1 Y 1 -10.637 -1.593 2.884 1.00 0.00 C \r\n< HETATM 861 C15 LG1 Y 1 -6.628 2.945 5.406 1.00 0.00 C \r\n< HETATM 862 H13 LG1 Y 1 -1.268 6.583 8.698 1.00 0.00 H \r\n< HETATM 863 H1 LG1 Y 1 -4.058 7.423 7.410 1.00 0.00 H \r\n< HETATM 864 H2 LG1 Y 1 -3.544 6.767 6.080 1.00 0.00 H \r\n< HETATM 865 H3 LG1 Y 1 -9.538 -0.372 5.641 1.00 0.00 H \r\n< HETATM 866 H4 LG1 Y 1 -7.072 1.288 3.737 1.00 0.00 H \r\n< HETATM 867 H5 LG1 Y 1 -8.401 0.493 1.925 1.00 0.00 H \r\n< HETATM 868 H6 LG1 Y 1 -9.959 -0.980 1.103 1.00 0.00 H \r\n< HETATM 869 H7 LG1 Y 1 -11.052 -1.875 4.814 1.00 0.00 H \r\n< HETATM 870 H8 LG1 Y 1 -9.620 1.743 6.101 1.00 0.00 H \r\n< HETATM 871 H9 LG1 Y 1 -8.956 3.048 6.662 1.00 0.00 H \r\n< HETATM 872 H10 LG1 Y 1 -8.511 1.647 7.205 1.00 0.00 H \r\n< HETATM 873 H11 LG1 Y 1 -11.243 -2.219 2.558 1.00 0.00 H \r\n< HETATM 874 H12 LG1 Y 1 -6.035 2.840 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 876 S1 LG1 Z 1 -4.743 9.742 -9.668 1.00 0.00 S \r\n< HETATM 877 S2 LG1 Z 1 -3.557 11.959 -8.103 1.00 0.00 S \r\n< HETATM 878 N1 LG1 Z 1 -2.658 11.007 -10.433 1.00 0.00 N \r\n< HETATM 879 O1 LG1 Z 1 0.371 12.249 -9.156 1.00 0.00 O \r\n< HETATM 880 C1 LG1 Z 1 -4.001 9.227 -11.170 1.00 0.00 C \r\n< HETATM 881 O2 LG1 Z 1 -2.033 9.930 -12.345 1.00 0.00 O \r\n< HETATM 882 C2 LG1 Z 1 -3.560 10.978 -9.400 1.00 0.00 C \r\n< HETATM 883 C3 LG1 Z 1 -1.531 11.912 -10.443 1.00 0.00 C \r\n< HETATM 884 C4 LG1 Z 1 -7.341 4.837 -12.717 1.00 0.00 C \r\n< HETATM 885 C5 LG1 Z 1 -5.537 6.553 -13.136 1.00 0.00 C \r\n< HETATM 886 C6 LG1 Z 1 -2.808 10.041 -11.424 1.00 0.00 C \r\n< HETATM 887 C7 LG1 Z 1 -6.533 5.576 -13.568 1.00 0.00 C \r\n< HETATM 888 C8 LG1 Z 1 -5.479 7.379 -12.076 1.00 0.00 C \r\n< HETATM 889 C9 LG1 Z 1 -0.364 11.333 -9.706 1.00 0.00 C \r\n< HETATM 890 C10 LG1 Z 1 -6.674 5.354 -14.921 1.00 0.00 C \r\n< HETATM 891 C11 LG1 Z 1 -7.594 4.460 -15.420 1.00 0.00 C \r\n< HETATM 892 O3 LG1 Z 1 -0.152 10.142 -9.655 1.00 0.00 O \r\n< HETATM 893 C12 LG1 Z 1 -8.245 3.935 -13.213 1.00 0.00 C \r\n< HETATM 894 C13 LG1 Z 1 -6.534 7.458 -11.011 1.00 0.00 C \r\n< HETATM 895 C14 LG1 Z 1 -8.367 3.735 -14.556 1.00 0.00 C \r\n< HETATM 896 C15 LG1 Z 1 -4.358 8.273 -12.033 1.00 0.00 C \r\n< HETATM 897 H13 LG1 Z 1 1.002 11.911 -8.742 1.00 0.00 H \r\n< HETATM 898 H1 LG1 Z 1 -1.789 12.751 -10.030 1.00 0.00 H \r\n< HETATM 899 H2 LG1 Z 1 -1.275 12.095 -11.360 1.00 0.00 H \r\n< HETATM 900 H3 LG1 Z 1 -7.268 4.956 -11.799 1.00 0.00 H \r\n< HETATM 901 H4 LG1 Z 1 -4.802 6.616 -13.703 1.00 0.00 H \r\n< HETATM 902 H5 LG1 Z 1 -6.131 5.821 -15.515 1.00 0.00 H \r\n< HETATM 903 H6 LG1 Z 1 -7.690 4.348 -16.337 1.00 0.00 H \r\n< HETATM 904 H7 LG1 Z 1 -8.782 3.453 -12.626 1.00 0.00 H \r\n< HETATM 905 H8 LG1 Z 1 -7.350 7.071 -11.339 1.00 0.00 H \r\n< HETATM 906 H9 LG1 Z 1 -6.687 8.377 -10.778 1.00 0.00 H \r\n< HETATM 907 H10 LG1 Z 1 -6.241 6.975 -10.234 1.00 0.00 H \r\n< HETATM 908 H11 LG1 Z 1 -8.973 3.110 -14.881 1.00 0.00 H \r\n< HETATM 909 H12 LG1 Z 1 -3.766 8.169 -12.744 1.00 0.00 H \r\n< TER \r\n< HETATM 911 S1 LG1 0 1 -7.012 9.742 7.772 1.00 0.00 S \r\n< HETATM 912 S2 LG1 0 1 -5.826 11.959 9.337 1.00 0.00 S \r\n< HETATM 913 N1 LG1 0 1 -4.928 11.007 7.007 1.00 0.00 N \r\n< HETATM 914 O1 LG1 0 1 -1.899 12.249 8.283 1.00 0.00 O \r\n< HETATM 915 C1 LG1 0 1 -6.270 9.227 6.270 1.00 0.00 C \r\n< HETATM 916 O2 LG1 0 1 -4.303 9.930 5.095 1.00 0.00 O \r\n< HETATM 917 C2 LG1 0 1 -5.830 10.978 8.040 1.00 0.00 C \r\n< HETATM 918 C3 LG1 0 1 -3.801 11.912 6.997 1.00 0.00 C \r\n< HETATM 919 C4 LG1 0 1 -9.611 4.837 4.723 1.00 0.00 C \r\n< HETATM 920 C5 LG1 0 1 -7.807 6.553 4.303 1.00 0.00 C \r\n< HETATM 921 C6 LG1 0 1 -5.077 10.041 6.015 1.00 0.00 C \r\n< HETATM 922 C7 LG1 0 1 -8.802 5.576 3.872 1.00 0.00 C \r\n< HETATM 923 C8 LG1 0 1 -7.748 7.379 5.363 1.00 0.00 C \r\n< HETATM 924 C9 LG1 0 1 -2.634 11.333 7.733 1.00 0.00 C \r\n< HETATM 925 C10 LG1 0 1 -8.943 5.354 2.519 1.00 0.00 C \r\n< HETATM 926 C11 LG1 0 1 -9.863 4.460 2.020 1.00 0.00 C \r\n< HETATM 927 O3 LG1 0 1 -2.422 10.142 7.785 1.00 0.00 O \r\n< HETATM 928 C12 LG1 0 1 -10.515 3.935 4.227 1.00 0.00 C \r\n< HETATM 929 C13 LG1 0 1 -8.804 7.458 6.429 1.00 0.00 C \r\n< HETATM 930 C14 LG1 0 1 -10.637 3.735 2.884 1.00 0.00 C \r\n< HETATM 931 C15 LG1 0 1 -6.628 8.273 5.406 1.00 0.00 C \r\n< HETATM 932 H13 LG1 0 1 -1.268 11.911 8.698 1.00 0.00 H \r\n< HETATM 933 H1 LG1 0 1 -4.058 12.751 7.410 1.00 0.00 H \r\n< HETATM 934 H2 LG1 0 1 -3.544 12.095 6.080 1.00 0.00 H \r\n< HETATM 935 H3 LG1 0 1 -9.538 4.956 5.641 1.00 0.00 H \r\n< HETATM 936 H4 LG1 0 1 -7.072 6.616 3.737 1.00 0.00 H \r\n< HETATM 937 H5 LG1 0 1 -8.401 5.821 1.925 1.00 0.00 H \r\n< HETATM 938 H6 LG1 0 1 -9.959 4.348 1.103 1.00 0.00 H \r\n< HETATM 939 H7 LG1 0 1 -11.052 3.453 4.814 1.00 0.00 H \r\n< HETATM 940 H8 LG1 0 1 -9.620 7.071 6.101 1.00 0.00 H \r\n< HETATM 941 H9 LG1 0 1 -8.956 8.377 6.662 1.00 0.00 H \r\n< HETATM 942 H10 LG1 0 1 -8.511 6.975 7.205 1.00 0.00 H \r\n< HETATM 943 H11 LG1 0 1 -11.243 3.110 2.558 1.00 0.00 H \r\n< HETATM 944 H12 LG1 0 1 -6.035 8.169 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 946 S1 LG1 1 1 -7.012 15.071 7.772 1.00 0.00 S \r\n< HETATM 947 S2 LG1 1 1 -5.826 17.287 9.337 1.00 0.00 S \r\n< HETATM 948 N1 LG1 1 1 -4.928 16.335 7.007 1.00 0.00 N \r\n< HETATM 949 O1 LG1 1 1 -1.899 17.577 8.283 1.00 0.00 O \r\n< HETATM 950 C1 LG1 1 1 -6.270 14.556 6.270 1.00 0.00 C \r\n< HETATM 951 O2 LG1 1 1 -4.303 15.258 5.095 1.00 0.00 O \r\n< HETATM 952 C2 LG1 1 1 -5.830 16.307 8.040 1.00 0.00 C \r\n< HETATM 953 C3 LG1 1 1 -3.801 17.241 6.997 1.00 0.00 C \r\n< HETATM 954 C4 LG1 1 1 -9.611 10.165 4.723 1.00 0.00 C \r\n< HETATM 955 C5 LG1 1 1 -7.807 11.881 4.303 1.00 0.00 C \r\n< HETATM 956 C6 LG1 1 1 -5.077 15.370 6.015 1.00 0.00 C \r\n< HETATM 957 C7 LG1 1 1 -8.802 10.904 3.872 1.00 0.00 C \r\n< HETATM 958 C8 LG1 1 1 -7.748 12.707 5.363 1.00 0.00 C \r\n< HETATM 959 C9 LG1 1 1 -2.634 16.661 7.733 1.00 0.00 C \r\n< HETATM 960 C10 LG1 1 1 -8.943 10.682 2.519 1.00 0.00 C \r\n< HETATM 961 C11 LG1 1 1 -9.863 9.788 2.020 1.00 0.00 C \r\n< HETATM 962 O3 LG1 1 1 -2.422 15.470 7.785 1.00 0.00 O \r\n< HETATM 963 C12 LG1 1 1 -10.515 9.263 4.227 1.00 0.00 C \r\n< HETATM 964 C13 LG1 1 1 -8.804 12.786 6.429 1.00 0.00 C \r\n< HETATM 965 C14 LG1 1 1 -10.637 9.063 2.884 1.00 0.00 C \r\n< HETATM 966 C15 LG1 1 1 -6.628 13.602 5.406 1.00 0.00 C \r\n< HETATM 967 H13 LG1 1 1 -1.268 17.239 8.698 1.00 0.00 H \r\n< HETATM 968 H1 LG1 1 1 -4.058 18.079 7.410 1.00 0.00 H \r\n< HETATM 969 H2 LG1 1 1 -3.544 17.424 6.080 1.00 0.00 H \r\n< HETATM 970 H3 LG1 1 1 -9.538 10.284 5.641 1.00 0.00 H \r\n< HETATM 971 H4 LG1 1 1 -7.072 11.944 3.737 1.00 0.00 H \r\n< HETATM 972 H5 LG1 1 1 -8.401 11.149 1.925 1.00 0.00 H \r\n< HETATM 973 H6 LG1 1 1 -9.959 9.676 1.103 1.00 0.00 H \r\n< HETATM 974 H7 LG1 1 1 -11.052 8.782 4.814 1.00 0.00 H \r\n< HETATM 975 H8 LG1 1 1 -9.620 12.400 6.101 1.00 0.00 H \r\n< HETATM 976 H9 LG1 1 1 -8.956 13.705 6.662 1.00 0.00 H \r\n< HETATM 977 H10 LG1 1 1 -8.511 12.303 7.205 1.00 0.00 H \r\n< HETATM 978 H11 LG1 1 1 -11.243 8.438 2.558 1.00 0.00 H \r\n< HETATM 979 H12 LG1 1 1 -6.035 13.497 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 981 S1 LG1 2 1 7.750 -6.243 7.772 1.00 0.00 S \r\n< HETATM 982 S2 LG1 2 1 8.936 -4.026 9.337 1.00 0.00 S \r\n< HETATM 983 N1 LG1 2 1 9.834 -4.978 7.007 1.00 0.00 N \r\n< HETATM 984 O1 LG1 2 1 12.863 -3.736 8.283 1.00 0.00 O \r\n< HETATM 985 C1 LG1 2 1 8.492 -6.758 6.270 1.00 0.00 C \r\n< HETATM 986 O2 LG1 2 1 10.460 -6.055 5.095 1.00 0.00 O \r\n< HETATM 987 C2 LG1 2 1 8.932 -5.006 8.040 1.00 0.00 C \r\n< HETATM 988 C3 LG1 2 1 10.961 -4.073 6.997 1.00 0.00 C \r\n< HETATM 989 C4 LG1 2 1 5.151 -11.148 4.723 1.00 0.00 C \r\n< HETATM 990 C5 LG1 2 1 6.955 -9.432 4.303 1.00 0.00 C \r\n< HETATM 991 C6 LG1 2 1 9.685 -5.943 6.015 1.00 0.00 C \r\n< HETATM 992 C7 LG1 2 1 5.960 -10.409 3.872 1.00 0.00 C \r\n< HETATM 993 C8 LG1 2 1 7.014 -8.606 5.363 1.00 0.00 C \r\n< HETATM 994 C9 LG1 2 1 12.128 -4.652 7.733 1.00 0.00 C \r\n< HETATM 995 C10 LG1 2 1 5.819 -10.631 2.519 1.00 0.00 C \r\n< HETATM 996 C11 LG1 2 1 4.899 -11.525 2.020 1.00 0.00 C \r\n< HETATM 997 O3 LG1 2 1 12.340 -5.843 7.785 1.00 0.00 O \r\n< HETATM 998 C12 LG1 2 1 4.247 -12.050 4.227 1.00 0.00 C \r\n< HETATM 999 C13 LG1 2 1 5.958 -8.527 6.429 1.00 0.00 C \r\n< HETATM 1000 C14 LG1 2 1 4.125 -12.250 2.884 1.00 0.00 C \r\n< HETATM 1001 C15 LG1 2 1 8.135 -7.711 5.406 1.00 0.00 C \r\n< HETATM 1002 H13 LG1 2 1 13.494 -4.074 8.698 1.00 0.00 H \r\n< HETATM 1003 H1 LG1 2 1 10.704 -3.234 7.410 1.00 0.00 H \r\n< HETATM 1004 H2 LG1 2 1 11.218 -3.889 6.080 1.00 0.00 H \r\n< HETATM 1005 H3 LG1 2 1 5.224 -11.029 5.641 1.00 0.00 H \r\n< HETATM 1006 H4 LG1 2 1 7.690 -9.369 3.737 1.00 0.00 H \r\n< HETATM 1007 H5 LG1 2 1 6.361 -10.164 1.925 1.00 0.00 H \r\n< HETATM 1008 H6 LG1 2 1 4.803 -11.637 1.103 1.00 0.00 H \r\n< HETATM 1009 H7 LG1 2 1 3.710 -12.531 4.814 1.00 0.00 H \r\n< HETATM 1010 H8 LG1 2 1 5.142 -8.913 6.101 1.00 0.00 H \r\n< HETATM 1011 H9 LG1 2 1 5.806 -7.608 6.662 1.00 0.00 H \r\n< HETATM 1012 H10 LG1 2 1 6.251 -9.010 7.205 1.00 0.00 H \r\n< HETATM 1013 H11 LG1 2 1 3.519 -12.875 2.558 1.00 0.00 H \r\n< HETATM 1014 H12 LG1 2 1 8.727 -7.816 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 1016 S1 LG1 3 1 10.020 -0.914 -9.668 1.00 0.00 S \r\n< HETATM 1017 S2 LG1 3 1 11.205 1.302 -8.103 1.00 0.00 S \r\n< HETATM 1018 N1 LG1 3 1 12.104 0.350 -10.433 1.00 0.00 N \r\n< HETATM 1019 O1 LG1 3 1 15.133 1.592 -9.156 1.00 0.00 O \r\n< HETATM 1020 C1 LG1 3 1 10.761 -1.429 -11.170 1.00 0.00 C \r\n< HETATM 1021 O2 LG1 3 1 12.729 -0.727 -12.345 1.00 0.00 O \r\n< HETATM 1022 C2 LG1 3 1 11.202 0.322 -9.400 1.00 0.00 C \r\n< HETATM 1023 C3 LG1 3 1 13.231 1.256 -10.443 1.00 0.00 C \r\n< HETATM 1024 C4 LG1 3 1 7.421 -5.819 -12.717 1.00 0.00 C \r\n< HETATM 1025 C5 LG1 3 1 9.225 -4.104 -13.136 1.00 0.00 C \r\n< HETATM 1026 C6 LG1 3 1 11.955 -0.615 -11.424 1.00 0.00 C \r\n< HETATM 1027 C7 LG1 3 1 8.230 -5.080 -13.568 1.00 0.00 C \r\n< HETATM 1028 C8 LG1 3 1 9.284 -3.277 -12.076 1.00 0.00 C \r\n< HETATM 1029 C9 LG1 3 1 14.398 0.677 -9.706 1.00 0.00 C \r\n< HETATM 1030 C10 LG1 3 1 8.088 -5.303 -14.921 1.00 0.00 C \r\n< HETATM 1031 C11 LG1 3 1 7.169 -6.197 -15.420 1.00 0.00 C \r\n< HETATM 1032 O3 LG1 3 1 14.610 -0.515 -9.655 1.00 0.00 O \r\n< HETATM 1033 C12 LG1 3 1 6.517 -6.722 -13.213 1.00 0.00 C \r\n< HETATM 1034 C13 LG1 3 1 8.228 -3.198 -11.011 1.00 0.00 C \r\n< HETATM 1035 C14 LG1 3 1 6.395 -6.921 -14.556 1.00 0.00 C \r\n< HETATM 1036 C15 LG1 3 1 10.404 -2.383 -12.033 1.00 0.00 C \r\n< HETATM 1037 H13 LG1 3 1 15.764 1.255 -8.742 1.00 0.00 H \r\n< HETATM 1038 H1 LG1 3 1 12.974 2.094 -10.030 1.00 0.00 H \r\n< HETATM 1039 H2 LG1 3 1 13.488 1.439 -11.360 1.00 0.00 H \r\n< HETATM 1040 H3 LG1 3 1 7.494 -5.700 -11.799 1.00 0.00 H \r\n< HETATM 1041 H4 LG1 3 1 9.960 -4.041 -13.703 1.00 0.00 H \r\n< HETATM 1042 H5 LG1 3 1 8.631 -4.835 -15.515 1.00 0.00 H \r\n< HETATM 1043 H6 LG1 3 1 7.073 -6.308 -16.337 1.00 0.00 H \r\n< HETATM 1044 H7 LG1 3 1 5.980 -7.203 -12.626 1.00 0.00 H \r\n< HETATM 1045 H8 LG1 3 1 7.412 -3.585 -11.339 1.00 0.00 H \r\n< HETATM 1046 H9 LG1 3 1 8.076 -2.280 -10.778 1.00 0.00 H \r\n< HETATM 1047 H10 LG1 3 1 8.521 -3.682 -10.234 1.00 0.00 H \r\n< HETATM 1048 H11 LG1 3 1 5.789 -7.547 -14.881 1.00 0.00 H \r\n< HETATM 1049 H12 LG1 3 1 10.997 -2.488 -12.744 1.00 0.00 H \r\n< TER \r\n< HETATM 1051 S1 LG1 4 1 7.750 -0.914 7.772 1.00 0.00 S \r\n< HETATM 1052 S2 LG1 4 1 8.936 1.302 9.337 1.00 0.00 S \r\n< HETATM 1053 N1 LG1 4 1 9.834 0.350 7.007 1.00 0.00 N \r\n< HETATM 1054 O1 LG1 4 1 12.863 1.592 8.283 1.00 0.00 O \r\n< HETATM 1055 C1 LG1 4 1 8.492 -1.429 6.270 1.00 0.00 C \r\n< HETATM 1056 O2 LG1 4 1 10.460 -0.727 5.095 1.00 0.00 O \r\n< HETATM 1057 C2 LG1 4 1 8.932 0.322 8.040 1.00 0.00 C \r\n< HETATM 1058 C3 LG1 4 1 10.961 1.256 6.997 1.00 0.00 C \r\n< HETATM 1059 C4 LG1 4 1 5.151 -5.819 4.723 1.00 0.00 C \r\n< HETATM 1060 C5 LG1 4 1 6.955 -4.104 4.303 1.00 0.00 C \r\n< HETATM 1061 C6 LG1 4 1 9.685 -0.615 6.015 1.00 0.00 C \r\n< HETATM 1062 C7 LG1 4 1 5.960 -5.080 3.872 1.00 0.00 C \r\n< HETATM 1063 C8 LG1 4 1 7.014 -3.277 5.363 1.00 0.00 C \r\n< HETATM 1064 C9 LG1 4 1 12.128 0.677 7.733 1.00 0.00 C \r\n< HETATM 1065 C10 LG1 4 1 5.819 -5.303 2.519 1.00 0.00 C \r\n< HETATM 1066 C11 LG1 4 1 4.899 -6.197 2.020 1.00 0.00 C \r\n< HETATM 1067 O3 LG1 4 1 12.340 -0.515 7.785 1.00 0.00 O \r\n< HETATM 1068 C12 LG1 4 1 4.247 -6.722 4.227 1.00 0.00 C \r\n< HETATM 1069 C13 LG1 4 1 5.958 -3.198 6.429 1.00 0.00 C \r\n< HETATM 1070 C14 LG1 4 1 4.125 -6.921 2.884 1.00 0.00 C \r\n< HETATM 1071 C15 LG1 4 1 8.135 -2.383 5.406 1.00 0.00 C \r\n< HETATM 1072 H13 LG1 4 1 13.494 1.255 8.698 1.00 0.00 H \r\n< HETATM 1073 H1 LG1 4 1 10.704 2.094 7.410 1.00 0.00 H \r\n< HETATM 1074 H2 LG1 4 1 11.218 1.439 6.080 1.00 0.00 H \r\n< HETATM 1075 H3 LG1 4 1 5.224 -5.700 5.641 1.00 0.00 H \r\n< HETATM 1076 H4 LG1 4 1 7.690 -4.041 3.737 1.00 0.00 H \r\n< HETATM 1077 H5 LG1 4 1 6.361 -4.835 1.925 1.00 0.00 H \r\n< HETATM 1078 H6 LG1 4 1 4.803 -6.308 1.103 1.00 0.00 H \r\n< HETATM 1079 H7 LG1 4 1 3.710 -7.203 4.814 1.00 0.00 H \r\n< HETATM 1080 H8 LG1 4 1 5.142 -3.585 6.101 1.00 0.00 H \r\n< HETATM 1081 H9 LG1 4 1 5.806 -2.280 6.662 1.00 0.00 H \r\n< HETATM 1082 H10 LG1 4 1 6.251 -3.682 7.205 1.00 0.00 H \r\n< HETATM 1083 H11 LG1 4 1 3.519 -7.547 2.558 1.00 0.00 H \r\n< HETATM 1084 H12 LG1 4 1 8.727 -2.488 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 1086 S1 LG1 5 1 10.020 4.414 -9.668 1.00 0.00 S \r\n< HETATM 1087 S2 LG1 5 1 11.205 6.630 -8.103 1.00 0.00 S \r\n< HETATM 1088 N1 LG1 5 1 12.104 5.679 -10.433 1.00 0.00 N \r\n< HETATM 1089 O1 LG1 5 1 15.133 6.920 -9.156 1.00 0.00 O \r\n< HETATM 1090 C1 LG1 5 1 10.761 3.899 -11.170 1.00 0.00 C \r\n< HETATM 1091 O2 LG1 5 1 12.729 4.602 -12.345 1.00 0.00 O \r\n< HETATM 1092 C2 LG1 5 1 11.202 5.650 -9.400 1.00 0.00 C \r\n< HETATM 1093 C3 LG1 5 1 13.231 6.584 -10.443 1.00 0.00 C \r\n< HETATM 1094 C4 LG1 5 1 7.421 -0.491 -12.717 1.00 0.00 C \r\n< HETATM 1095 C5 LG1 5 1 9.225 1.224 -13.136 1.00 0.00 C \r\n< HETATM 1096 C6 LG1 5 1 11.955 4.713 -11.424 1.00 0.00 C \r\n< HETATM 1097 C7 LG1 5 1 8.230 0.248 -13.568 1.00 0.00 C \r\n< HETATM 1098 C8 LG1 5 1 9.284 2.051 -12.076 1.00 0.00 C \r\n< HETATM 1099 C9 LG1 5 1 14.398 6.005 -9.706 1.00 0.00 C \r\n< HETATM 1100 C10 LG1 5 1 8.088 0.025 -14.921 1.00 0.00 C \r\n< HETATM 1101 C11 LG1 5 1 7.169 -0.869 -15.420 1.00 0.00 C \r\n< HETATM 1102 O3 LG1 5 1 14.610 4.814 -9.655 1.00 0.00 O \r\n< HETATM 1103 C12 LG1 5 1 6.517 -1.393 -13.213 1.00 0.00 C \r\n< HETATM 1104 C13 LG1 5 1 8.228 2.130 -11.011 1.00 0.00 C \r\n< HETATM 1105 C14 LG1 5 1 6.395 -1.593 -14.556 1.00 0.00 C \r\n< HETATM 1106 C15 LG1 5 1 10.404 2.945 -12.033 1.00 0.00 C \r\n< HETATM 1107 H13 LG1 5 1 15.764 6.583 -8.742 1.00 0.00 H \r\n< HETATM 1108 H1 LG1 5 1 12.974 7.423 -10.030 1.00 0.00 H \r\n< HETATM 1109 H2 LG1 5 1 13.488 6.767 -11.360 1.00 0.00 H \r\n< HETATM 1110 H3 LG1 5 1 7.494 -0.372 -11.799 1.00 0.00 H \r\n< HETATM 1111 H4 LG1 5 1 9.960 1.288 -13.703 1.00 0.00 H \r\n< HETATM 1112 H5 LG1 5 1 8.631 0.493 -15.515 1.00 0.00 H \r\n< HETATM 1113 H6 LG1 5 1 7.073 -0.980 -16.337 1.00 0.00 H \r\n< HETATM 1114 H7 LG1 5 1 5.980 -1.875 -12.626 1.00 0.00 H \r\n< HETATM 1115 H8 LG1 5 1 7.412 1.743 -11.339 1.00 0.00 H \r\n< HETATM 1116 H9 LG1 5 1 8.076 3.048 -10.778 1.00 0.00 H \r\n< HETATM 1117 H10 LG1 5 1 8.521 1.647 -10.234 1.00 0.00 H \r\n< HETATM 1118 H11 LG1 5 1 5.789 -2.219 -14.881 1.00 0.00 H \r\n< HETATM 1119 H12 LG1 5 1 10.997 2.840 -12.744 1.00 0.00 H \r\n< TER \r\n< HETATM 1121 S1 LG1 6 1 7.750 4.414 7.772 1.00 0.00 S \r\n< HETATM 1122 S2 LG1 6 1 8.936 6.630 9.337 1.00 0.00 S \r\n< HETATM 1123 N1 LG1 6 1 9.834 5.679 7.007 1.00 0.00 N \r\n< HETATM 1124 O1 LG1 6 1 12.863 6.920 8.283 1.00 0.00 O \r\n< HETATM 1125 C1 LG1 6 1 8.492 3.899 6.270 1.00 0.00 C \r\n< HETATM 1126 O2 LG1 6 1 10.460 4.602 5.095 1.00 0.00 O \r\n< HETATM 1127 C2 LG1 6 1 8.932 5.650 8.040 1.00 0.00 C \r\n< HETATM 1128 C3 LG1 6 1 10.961 6.584 6.997 1.00 0.00 C \r\n< HETATM 1129 C4 LG1 6 1 5.151 -0.491 4.723 1.00 0.00 C \r\n< HETATM 1130 C5 LG1 6 1 6.955 1.224 4.303 1.00 0.00 C \r\n< HETATM 1131 C6 LG1 6 1 9.685 4.713 6.015 1.00 0.00 C \r\n< HETATM 1132 C7 LG1 6 1 5.960 0.248 3.872 1.00 0.00 C \r\n< HETATM 1133 C8 LG1 6 1 7.014 2.051 5.363 1.00 0.00 C \r\n< HETATM 1134 C9 LG1 6 1 12.128 6.005 7.733 1.00 0.00 C \r\n< HETATM 1135 C10 LG1 6 1 5.819 0.025 2.519 1.00 0.00 C \r\n< HETATM 1136 C11 LG1 6 1 4.899 -0.869 2.020 1.00 0.00 C \r\n< HETATM 1137 O3 LG1 6 1 12.340 4.814 7.785 1.00 0.00 O \r\n< HETATM 1138 C12 LG1 6 1 4.247 -1.393 4.227 1.00 0.00 C \r\n< HETATM 1139 C13 LG1 6 1 5.958 2.130 6.429 1.00 0.00 C \r\n< HETATM 1140 C14 LG1 6 1 4.125 -1.593 2.884 1.00 0.00 C \r\n< HETATM 1141 C15 LG1 6 1 8.135 2.945 5.406 1.00 0.00 C \r\n< HETATM 1142 H13 LG1 6 1 13.494 6.583 8.698 1.00 0.00 H \r\n< HETATM 1143 H1 LG1 6 1 10.704 7.423 7.410 1.00 0.00 H \r\n< HETATM 1144 H2 LG1 6 1 11.218 6.767 6.080 1.00 0.00 H \r\n< HETATM 1145 H3 LG1 6 1 5.224 -0.372 5.641 1.00 0.00 H \r\n< HETATM 1146 H4 LG1 6 1 7.690 1.288 3.737 1.00 0.00 H \r\n< HETATM 1147 H5 LG1 6 1 6.361 0.493 1.925 1.00 0.00 H \r\n< HETATM 1148 H6 LG1 6 1 4.803 -0.980 1.103 1.00 0.00 H \r\n< HETATM 1149 H7 LG1 6 1 3.710 -1.875 4.814 1.00 0.00 H \r\n< HETATM 1150 H8 LG1 6 1 5.142 1.743 6.101 1.00 0.00 H \r\n< HETATM 1151 H9 LG1 6 1 5.806 3.048 6.662 1.00 0.00 H \r\n< HETATM 1152 H10 LG1 6 1 6.251 1.647 7.205 1.00 0.00 H \r\n< HETATM 1153 H11 LG1 6 1 3.519 -2.219 2.558 1.00 0.00 H \r\n< HETATM 1154 H12 LG1 6 1 8.727 2.840 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 1156 S1 LG1 7 1 7.750 9.742 7.772 1.00 0.00 S \r\n< HETATM 1157 S2 LG1 7 1 8.936 11.959 9.337 1.00 0.00 S \r\n< HETATM 1158 N1 LG1 7 1 9.834 11.007 7.007 1.00 0.00 N \r\n< HETATM 1159 O1 LG1 7 1 12.863 12.249 8.283 1.00 0.00 O \r\n< HETATM 1160 C1 LG1 7 1 8.492 9.227 6.270 1.00 0.00 C \r\n< HETATM 1161 O2 LG1 7 1 10.460 9.930 5.095 1.00 0.00 O \r\n< HETATM 1162 C2 LG1 7 1 8.932 10.978 8.040 1.00 0.00 C \r\n< HETATM 1163 C3 LG1 7 1 10.961 11.912 6.997 1.00 0.00 C \r\n< HETATM 1164 C4 LG1 7 1 5.151 4.837 4.723 1.00 0.00 C \r\n< HETATM 1165 C5 LG1 7 1 6.955 6.553 4.303 1.00 0.00 C \r\n< HETATM 1166 C6 LG1 7 1 9.685 10.041 6.015 1.00 0.00 C \r\n< HETATM 1167 C7 LG1 7 1 5.960 5.576 3.872 1.00 0.00 C \r\n< HETATM 1168 C8 LG1 7 1 7.014 7.379 5.363 1.00 0.00 C \r\n< HETATM 1169 C9 LG1 7 1 12.128 11.333 7.733 1.00 0.00 C \r\n< HETATM 1170 C10 LG1 7 1 5.819 5.354 2.519 1.00 0.00 C \r\n< HETATM 1171 C11 LG1 7 1 4.899 4.460 2.020 1.00 0.00 C \r\n< HETATM 1172 O3 LG1 7 1 12.340 10.142 7.785 1.00 0.00 O \r\n< HETATM 1173 C12 LG1 7 1 4.247 3.935 4.227 1.00 0.00 C \r\n< HETATM 1174 C13 LG1 7 1 5.958 7.458 6.429 1.00 0.00 C \r\n< HETATM 1175 C14 LG1 7 1 4.125 3.735 2.884 1.00 0.00 C \r\n< HETATM 1176 C15 LG1 7 1 8.135 8.273 5.406 1.00 0.00 C \r\n< HETATM 1177 H13 LG1 7 1 13.494 11.911 8.698 1.00 0.00 H \r\n< HETATM 1178 H1 LG1 7 1 10.704 12.751 7.410 1.00 0.00 H \r\n< HETATM 1179 H2 LG1 7 1 11.218 12.095 6.080 1.00 0.00 H \r\n< HETATM 1180 H3 LG1 7 1 5.224 4.956 5.641 1.00 0.00 H \r\n< HETATM 1181 H4 LG1 7 1 7.690 6.616 3.737 1.00 0.00 H \r\n< HETATM 1182 H5 LG1 7 1 6.361 5.821 1.925 1.00 0.00 H \r\n< HETATM 1183 H6 LG1 7 1 4.803 4.348 1.103 1.00 0.00 H \r\n< HETATM 1184 H7 LG1 7 1 3.710 3.453 4.814 1.00 0.00 H \r\n< HETATM 1185 H8 LG1 7 1 5.142 7.071 6.101 1.00 0.00 H \r\n< HETATM 1186 H9 LG1 7 1 5.806 8.377 6.662 1.00 0.00 H \r\n< HETATM 1187 H10 LG1 7 1 6.251 6.975 7.205 1.00 0.00 H \r\n< HETATM 1188 H11 LG1 7 1 3.519 3.110 2.558 1.00 0.00 H \r\n< HETATM 1189 H12 LG1 7 1 8.727 8.169 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 1191 S1 LG1 8 1 7.750 15.071 7.772 1.00 0.00 S \r\n< HETATM 1192 S2 LG1 8 1 8.936 17.287 9.337 1.00 0.00 S \r\n< HETATM 1193 N1 LG1 8 1 9.834 16.335 7.007 1.00 0.00 N \r\n< HETATM 1194 O1 LG1 8 1 12.863 17.577 8.283 1.00 0.00 O \r\n< HETATM 1195 C1 LG1 8 1 8.492 14.556 6.270 1.00 0.00 C \r\n< HETATM 1196 O2 LG1 8 1 10.460 15.258 5.095 1.00 0.00 O \r\n< HETATM 1197 C2 LG1 8 1 8.932 16.307 8.040 1.00 0.00 C \r\n< HETATM 1198 C3 LG1 8 1 10.961 17.241 6.997 1.00 0.00 C \r\n< HETATM 1199 C4 LG1 8 1 5.151 10.165 4.723 1.00 0.00 C \r\n< HETATM 1200 C5 LG1 8 1 6.955 11.881 4.303 1.00 0.00 C \r\n< HETATM 1201 C6 LG1 8 1 9.685 15.370 6.015 1.00 0.00 C \r\n< HETATM 1202 C7 LG1 8 1 5.960 10.904 3.872 1.00 0.00 C \r\n< HETATM 1203 C8 LG1 8 1 7.014 12.707 5.363 1.00 0.00 C \r\n< HETATM 1204 C9 LG1 8 1 12.128 16.661 7.733 1.00 0.00 C \r\n< HETATM 1205 C10 LG1 8 1 5.819 10.682 2.519 1.00 0.00 C \r\n< HETATM 1206 C11 LG1 8 1 4.899 9.788 2.020 1.00 0.00 C \r\n< HETATM 1207 O3 LG1 8 1 12.340 15.470 7.785 1.00 0.00 O \r\n< HETATM 1208 C12 LG1 8 1 4.247 9.263 4.227 1.00 0.00 C \r\n< HETATM 1209 C13 LG1 8 1 5.958 12.786 6.429 1.00 0.00 C \r\n< HETATM 1210 C14 LG1 8 1 4.125 9.063 2.884 1.00 0.00 C \r\n< HETATM 1211 C15 LG1 8 1 8.135 13.602 5.406 1.00 0.00 C \r\n< HETATM 1212 H13 LG1 8 1 13.494 17.239 8.698 1.00 0.00 H \r\n< HETATM 1213 H1 LG1 8 1 10.704 18.079 7.410 1.00 0.00 H \r\n< HETATM 1214 H2 LG1 8 1 11.218 17.424 6.080 1.00 0.00 H \r\n< HETATM 1215 H3 LG1 8 1 5.224 10.284 5.641 1.00 0.00 H \r\n< HETATM 1216 H4 LG1 8 1 7.690 11.944 3.737 1.00 0.00 H \r\n< HETATM 1217 H5 LG1 8 1 6.361 11.149 1.925 1.00 0.00 H \r\n< HETATM 1218 H6 LG1 8 1 4.803 9.676 1.103 1.00 0.00 H \r\n< HETATM 1219 H7 LG1 8 1 3.710 8.782 4.814 1.00 0.00 H \r\n< HETATM 1220 H8 LG1 8 1 5.142 12.400 6.101 1.00 0.00 H \r\n< HETATM 1221 H9 LG1 8 1 5.806 13.705 6.662 1.00 0.00 H \r\n< HETATM 1222 H10 LG1 8 1 6.251 12.303 7.205 1.00 0.00 H \r\n< HETATM 1223 H11 LG1 8 1 3.519 8.438 2.558 1.00 0.00 H \r\n< HETATM 1224 H12 LG1 8 1 8.727 13.497 4.696 1.00 0.00 H \r\n< TER \r\n< HETATM 1226 S1 LG1 9 1 -13.259 -7.081 -0.948 1.00 0.00 S \r\n< HETATM 1227 S2 LG1 9 1 -12.073 -9.297 0.617 1.00 0.00 S \r\n< HETATM 1228 N1 LG1 9 1 -11.174 -8.346 -1.713 1.00 0.00 N \r\n< HETATM 1229 O1 LG1 9 1 -8.145 -9.587 -0.436 1.00 0.00 O \r\n< HETATM 1230 C1 LG1 9 1 -12.517 -6.566 -2.450 1.00 0.00 C \r\n< HETATM 1231 O2 LG1 9 1 -10.549 -7.269 -3.625 1.00 0.00 O \r\n< HETATM 1232 C2 LG1 9 1 -12.076 -8.317 -0.680 1.00 0.00 C \r\n< HETATM 1233 C3 LG1 9 1 -10.047 -9.251 -1.723 1.00 0.00 C \r\n< HETATM 1234 C4 LG1 9 1 -15.857 -2.176 -3.997 1.00 0.00 C \r\n< HETATM 1235 C5 LG1 9 1 -14.053 -3.892 -4.416 1.00 0.00 C \r\n< HETATM 1236 C6 LG1 9 1 -11.324 -7.380 -2.704 1.00 0.00 C \r\n< HETATM 1237 C7 LG1 9 1 -15.049 -2.915 -4.848 1.00 0.00 C \r\n< HETATM 1238 C8 LG1 9 1 -13.995 -4.718 -3.356 1.00 0.00 C \r\n< HETATM 1239 C9 LG1 9 1 -8.880 -8.672 -0.986 1.00 0.00 C \r\n< HETATM 1240 C10 LG1 9 1 -15.190 -2.693 -6.201 1.00 0.00 C \r\n< HETATM 1241 C11 LG1 9 1 -16.110 -1.799 -6.700 1.00 0.00 C \r\n< HETATM 1242 O3 LG1 9 1 -8.668 -7.481 -0.935 1.00 0.00 O \r\n< HETATM 1243 C12 LG1 9 1 -16.761 -1.274 -4.493 1.00 0.00 C \r\n< HETATM 1244 C13 LG1 9 1 -15.050 -4.797 -2.291 1.00 0.00 C \r\n< HETATM 1245 C14 LG1 9 1 -16.883 -1.074 -5.836 1.00 0.00 C \r\n< HETATM 1246 C15 LG1 9 1 -12.874 -5.612 -3.314 1.00 0.00 C \r\n< HETATM 1247 H13 LG1 9 1 -7.514 -9.250 -0.022 1.00 0.00 H \r\n< HETATM 1248 H1 LG1 9 1 -10.305 -10.090 -1.310 1.00 0.00 H \r\n< HETATM 1249 H2 LG1 9 1 -9.791 -9.434 -2.640 1.00 0.00 H \r\n< HETATM 1250 H3 LG1 9 1 -15.784 -2.295 -3.079 1.00 0.00 H \r\n< HETATM 1251 H4 LG1 9 1 -13.318 -3.955 -4.983 1.00 0.00 H \r\n< HETATM 1252 H5 LG1 9 1 -14.647 -3.160 -6.795 1.00 0.00 H \r\n< HETATM 1253 H6 LG1 9 1 -16.206 -1.687 -7.617 1.00 0.00 H \r\n< HETATM 1254 H7 LG1 9 1 -17.298 -0.792 -3.906 1.00 0.00 H \r\n< HETATM 1255 H8 LG1 9 1 -15.866 -4.410 -2.619 1.00 0.00 H \r\n< HETATM 1256 H9 LG1 9 1 -15.202 -5.716 -2.058 1.00 0.00 H \r\n< HETATM 1257 H10 LG1 9 1 -14.757 -4.314 -1.515 1.00 0.00 H \r\n< HETATM 1258 H11 LG1 9 1 -17.489 -0.449 -6.161 1.00 0.00 H \r\n< HETATM 1259 H12 LG1 9 1 -12.282 -5.508 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1261 S1 LG1 a 1 -13.259 -1.753 -0.948 1.00 0.00 S \r\n< HETATM 1262 S2 LG1 a 1 -12.073 -3.969 0.617 1.00 0.00 S \r\n< HETATM 1263 N1 LG1 a 1 -11.174 -3.018 -1.713 1.00 0.00 N \r\n< HETATM 1264 O1 LG1 a 1 -8.145 -4.259 -0.436 1.00 0.00 O \r\n< HETATM 1265 C1 LG1 a 1 -12.517 -1.238 -2.450 1.00 0.00 C \r\n< HETATM 1266 O2 LG1 a 1 -10.549 -1.940 -3.625 1.00 0.00 O \r\n< HETATM 1267 C2 LG1 a 1 -12.076 -2.989 -0.680 1.00 0.00 C \r\n< HETATM 1268 C3 LG1 a 1 -10.047 -3.923 -1.723 1.00 0.00 C \r\n< HETATM 1269 C4 LG1 a 1 -15.857 3.152 -3.997 1.00 0.00 C \r\n< HETATM 1270 C5 LG1 a 1 -14.053 1.437 -4.416 1.00 0.00 C \r\n< HETATM 1271 C6 LG1 a 1 -11.324 -2.052 -2.704 1.00 0.00 C \r\n< HETATM 1272 C7 LG1 a 1 -15.049 2.413 -4.848 1.00 0.00 C \r\n< HETATM 1273 C8 LG1 a 1 -13.995 0.610 -3.356 1.00 0.00 C \r\n< HETATM 1274 C9 LG1 a 1 -8.880 -3.344 -0.986 1.00 0.00 C \r\n< HETATM 1275 C10 LG1 a 1 -15.190 2.636 -6.201 1.00 0.00 C \r\n< HETATM 1276 C11 LG1 a 1 -16.110 3.530 -6.700 1.00 0.00 C \r\n< HETATM 1277 O3 LG1 a 1 -8.668 -2.152 -0.935 1.00 0.00 O \r\n< HETATM 1278 C12 LG1 a 1 -16.761 4.054 -4.493 1.00 0.00 C \r\n< HETATM 1279 C13 LG1 a 1 -15.050 0.531 -2.291 1.00 0.00 C \r\n< HETATM 1280 C14 LG1 a 1 -16.883 4.254 -5.836 1.00 0.00 C \r\n< HETATM 1281 C15 LG1 a 1 -12.874 -0.284 -3.314 1.00 0.00 C \r\n< HETATM 1282 H13 LG1 a 1 -7.514 -3.922 -0.022 1.00 0.00 H \r\n< HETATM 1283 H1 LG1 a 1 -10.305 -4.762 -1.310 1.00 0.00 H \r\n< HETATM 1284 H2 LG1 a 1 -9.791 -4.106 -2.640 1.00 0.00 H \r\n< HETATM 1285 H3 LG1 a 1 -15.784 3.033 -3.079 1.00 0.00 H \r\n< HETATM 1286 H4 LG1 a 1 -13.318 1.373 -4.983 1.00 0.00 H \r\n< HETATM 1287 H5 LG1 a 1 -14.647 2.168 -6.795 1.00 0.00 H \r\n< HETATM 1288 H6 LG1 a 1 -16.206 3.641 -7.617 1.00 0.00 H \r\n< HETATM 1289 H7 LG1 a 1 -17.298 4.536 -3.906 1.00 0.00 H \r\n< HETATM 1290 H8 LG1 a 1 -15.866 0.918 -2.619 1.00 0.00 H \r\n< HETATM 1291 H9 LG1 a 1 -15.202 -0.387 -2.058 1.00 0.00 H \r\n< HETATM 1292 H10 LG1 a 1 -14.757 1.014 -1.515 1.00 0.00 H \r\n< HETATM 1293 H11 LG1 a 1 -17.489 4.880 -6.161 1.00 0.00 H \r\n< HETATM 1294 H12 LG1 a 1 -12.282 -0.179 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1296 S1 LG1 b 1 -13.259 3.575 -0.948 1.00 0.00 S \r\n< HETATM 1297 S2 LG1 b 1 -12.073 1.359 0.617 1.00 0.00 S \r\n< HETATM 1298 N1 LG1 b 1 -11.174 2.311 -1.713 1.00 0.00 N \r\n< HETATM 1299 O1 LG1 b 1 -8.145 1.069 -0.436 1.00 0.00 O \r\n< HETATM 1300 C1 LG1 b 1 -12.517 4.090 -2.450 1.00 0.00 C \r\n< HETATM 1301 O2 LG1 b 1 -10.549 3.388 -3.625 1.00 0.00 O \r\n< HETATM 1302 C2 LG1 b 1 -12.076 2.339 -0.680 1.00 0.00 C \r\n< HETATM 1303 C3 LG1 b 1 -10.047 1.405 -1.723 1.00 0.00 C \r\n< HETATM 1304 C4 LG1 b 1 -15.857 8.480 -3.997 1.00 0.00 C \r\n< HETATM 1305 C5 LG1 b 1 -14.053 6.765 -4.416 1.00 0.00 C \r\n< HETATM 1306 C6 LG1 b 1 -11.324 3.276 -2.704 1.00 0.00 C \r\n< HETATM 1307 C7 LG1 b 1 -15.049 7.741 -4.848 1.00 0.00 C \r\n< HETATM 1308 C8 LG1 b 1 -13.995 5.939 -3.356 1.00 0.00 C \r\n< HETATM 1309 C9 LG1 b 1 -8.880 1.984 -0.986 1.00 0.00 C \r\n< HETATM 1310 C10 LG1 b 1 -15.190 7.964 -6.201 1.00 0.00 C \r\n< HETATM 1311 C11 LG1 b 1 -16.110 8.858 -6.700 1.00 0.00 C \r\n< HETATM 1312 O3 LG1 b 1 -8.668 3.176 -0.935 1.00 0.00 O \r\n< HETATM 1313 C12 LG1 b 1 -16.761 9.383 -4.493 1.00 0.00 C \r\n< HETATM 1314 C13 LG1 b 1 -15.050 5.859 -2.291 1.00 0.00 C \r\n< HETATM 1315 C14 LG1 b 1 -16.883 9.583 -5.836 1.00 0.00 C \r\n< HETATM 1316 C15 LG1 b 1 -12.874 5.044 -3.314 1.00 0.00 C \r\n< HETATM 1317 H13 LG1 b 1 -7.514 1.406 -0.022 1.00 0.00 H \r\n< HETATM 1318 H1 LG1 b 1 -10.305 0.567 -1.310 1.00 0.00 H \r\n< HETATM 1319 H2 LG1 b 1 -9.791 1.222 -2.640 1.00 0.00 H \r\n< HETATM 1320 H3 LG1 b 1 -15.784 8.362 -3.079 1.00 0.00 H \r\n< HETATM 1321 H4 LG1 b 1 -13.318 6.702 -4.983 1.00 0.00 H \r\n< HETATM 1322 H5 LG1 b 1 -14.647 7.497 -6.795 1.00 0.00 H \r\n< HETATM 1323 H6 LG1 b 1 -16.206 8.970 -7.617 1.00 0.00 H \r\n< HETATM 1324 H7 LG1 b 1 -17.298 9.864 -3.906 1.00 0.00 H \r\n< HETATM 1325 H8 LG1 b 1 -15.866 6.246 -2.619 1.00 0.00 H \r\n< HETATM 1326 H9 LG1 b 1 -15.202 4.941 -2.058 1.00 0.00 H \r\n< HETATM 1327 H10 LG1 b 1 -14.757 6.343 -1.515 1.00 0.00 H \r\n< HETATM 1328 H11 LG1 b 1 -17.489 10.208 -6.161 1.00 0.00 H \r\n< HETATM 1329 H12 LG1 b 1 -12.282 5.149 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1331 S1 LG1 c 1 -13.259 8.904 -0.948 1.00 0.00 S \r\n< HETATM 1332 S2 LG1 c 1 -12.073 6.687 0.617 1.00 0.00 S \r\n< HETATM 1333 N1 LG1 c 1 -11.174 7.639 -1.713 1.00 0.00 N \r\n< HETATM 1334 O1 LG1 c 1 -8.145 6.397 -0.436 1.00 0.00 O \r\n< HETATM 1335 C1 LG1 c 1 -12.517 9.419 -2.450 1.00 0.00 C \r\n< HETATM 1336 O2 LG1 c 1 -10.549 8.716 -3.625 1.00 0.00 O \r\n< HETATM 1337 C2 LG1 c 1 -12.076 7.667 -0.680 1.00 0.00 C \r\n< HETATM 1338 C3 LG1 c 1 -10.047 6.734 -1.723 1.00 0.00 C \r\n< HETATM 1339 C4 LG1 c 1 -15.857 13.809 -3.997 1.00 0.00 C \r\n< HETATM 1340 C5 LG1 c 1 -14.053 12.093 -4.416 1.00 0.00 C \r\n< HETATM 1341 C6 LG1 c 1 -11.324 8.605 -2.704 1.00 0.00 C \r\n< HETATM 1342 C7 LG1 c 1 -15.049 13.070 -4.848 1.00 0.00 C \r\n< HETATM 1343 C8 LG1 c 1 -13.995 11.267 -3.356 1.00 0.00 C \r\n< HETATM 1344 C9 LG1 c 1 -8.880 7.313 -0.986 1.00 0.00 C \r\n< HETATM 1345 C10 LG1 c 1 -15.190 13.292 -6.201 1.00 0.00 C \r\n< HETATM 1346 C11 LG1 c 1 -16.110 14.186 -6.700 1.00 0.00 C \r\n< HETATM 1347 O3 LG1 c 1 -8.668 8.504 -0.935 1.00 0.00 O \r\n< HETATM 1348 C12 LG1 c 1 -16.761 14.711 -4.493 1.00 0.00 C \r\n< HETATM 1349 C13 LG1 c 1 -15.050 11.188 -2.291 1.00 0.00 C \r\n< HETATM 1350 C14 LG1 c 1 -16.883 14.911 -5.836 1.00 0.00 C \r\n< HETATM 1351 C15 LG1 c 1 -12.874 10.373 -3.314 1.00 0.00 C \r\n< HETATM 1352 H13 LG1 c 1 -7.514 6.735 -0.022 1.00 0.00 H \r\n< HETATM 1353 H1 LG1 c 1 -10.305 5.895 -1.310 1.00 0.00 H \r\n< HETATM 1354 H2 LG1 c 1 -9.791 6.551 -2.640 1.00 0.00 H \r\n< HETATM 1355 H3 LG1 c 1 -15.784 13.690 -3.079 1.00 0.00 H \r\n< HETATM 1356 H4 LG1 c 1 -13.318 12.030 -4.983 1.00 0.00 H \r\n< HETATM 1357 H5 LG1 c 1 -14.647 12.825 -6.795 1.00 0.00 H \r\n< HETATM 1358 H6 LG1 c 1 -16.206 14.298 -7.617 1.00 0.00 H \r\n< HETATM 1359 H7 LG1 c 1 -17.298 15.192 -3.906 1.00 0.00 H \r\n< HETATM 1360 H8 LG1 c 1 -15.866 11.575 -2.619 1.00 0.00 H \r\n< HETATM 1361 H9 LG1 c 1 -15.202 10.269 -2.058 1.00 0.00 H \r\n< HETATM 1362 H10 LG1 c 1 -14.757 11.671 -1.515 1.00 0.00 H \r\n< HETATM 1363 H11 LG1 c 1 -17.489 15.536 -6.161 1.00 0.00 H \r\n< HETATM 1364 H12 LG1 c 1 -12.282 10.477 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1366 S1 LG1 d 1 3.773 -12.409 -18.388 1.00 0.00 S \r\n< HETATM 1367 S2 LG1 d 1 4.959 -14.626 -16.823 1.00 0.00 S \r\n< HETATM 1368 N1 LG1 d 1 5.858 -13.674 -19.153 1.00 0.00 N \r\n< HETATM 1369 O1 LG1 d 1 8.887 -14.916 -17.876 1.00 0.00 O \r\n< HETATM 1370 C1 LG1 d 1 4.515 -11.894 -19.890 1.00 0.00 C \r\n< HETATM 1371 O2 LG1 d 1 6.483 -12.597 -21.065 1.00 0.00 O \r\n< HETATM 1372 C2 LG1 d 1 4.956 -13.646 -18.120 1.00 0.00 C \r\n< HETATM 1373 C3 LG1 d 1 6.985 -14.579 -19.163 1.00 0.00 C \r\n< HETATM 1374 C4 LG1 d 1 1.175 -7.504 -21.437 1.00 0.00 C \r\n< HETATM 1375 C5 LG1 d 1 2.979 -9.220 -21.856 1.00 0.00 C \r\n< HETATM 1376 C6 LG1 d 1 5.708 -12.709 -20.144 1.00 0.00 C \r\n< HETATM 1377 C7 LG1 d 1 1.983 -8.243 -22.288 1.00 0.00 C \r\n< HETATM 1378 C8 LG1 d 1 3.037 -10.046 -20.796 1.00 0.00 C \r\n< HETATM 1379 C9 LG1 d 1 8.152 -14.000 -18.426 1.00 0.00 C \r\n< HETATM 1380 C10 LG1 d 1 1.842 -8.021 -23.641 1.00 0.00 C \r\n< HETATM 1381 C11 LG1 d 1 0.922 -7.127 -24.140 1.00 0.00 C \r\n< HETATM 1382 O3 LG1 d 1 8.364 -12.809 -18.374 1.00 0.00 O \r\n< HETATM 1383 C12 LG1 d 1 0.271 -6.602 -21.933 1.00 0.00 C \r\n< HETATM 1384 C13 LG1 d 1 1.982 -10.125 -19.731 1.00 0.00 C \r\n< HETATM 1385 C14 LG1 d 1 0.149 -6.402 -23.276 1.00 0.00 C \r\n< HETATM 1386 C15 LG1 d 1 4.158 -10.940 -20.753 1.00 0.00 C \r\n< HETATM 1387 H13 LG1 d 1 9.518 -14.578 -17.462 1.00 0.00 H \r\n< HETATM 1388 H1 LG1 d 1 6.727 -15.418 -18.749 1.00 0.00 H \r\n< HETATM 1389 H2 LG1 d 1 7.241 -14.762 -20.080 1.00 0.00 H \r\n< HETATM 1390 H3 LG1 d 1 1.248 -7.623 -20.518 1.00 0.00 H \r\n< HETATM 1391 H4 LG1 d 1 3.714 -9.283 -22.423 1.00 0.00 H \r\n< HETATM 1392 H5 LG1 d 1 2.385 -8.488 -24.235 1.00 0.00 H \r\n< HETATM 1393 H6 LG1 d 1 0.826 -7.015 -25.057 1.00 0.00 H \r\n< HETATM 1394 H7 LG1 d 1 -0.266 -6.121 -21.345 1.00 0.00 H \r\n< HETATM 1395 H8 LG1 d 1 1.166 -9.739 -20.059 1.00 0.00 H \r\n< HETATM 1396 H9 LG1 d 1 1.829 -11.044 -19.498 1.00 0.00 H \r\n< HETATM 1397 H10 LG1 d 1 2.275 -9.642 -18.954 1.00 0.00 H \r\n< HETATM 1398 H11 LG1 d 1 -0.457 -5.777 -23.601 1.00 0.00 H \r\n< HETATM 1399 H12 LG1 d 1 4.750 -10.836 -21.464 1.00 0.00 H \r\n< TER \r\n< HETATM 1401 S1 LG1 e 1 1.504 -12.409 -0.948 1.00 0.00 S \r\n< HETATM 1402 S2 LG1 e 1 2.690 -14.626 0.617 1.00 0.00 S \r\n< HETATM 1403 N1 LG1 e 1 3.588 -13.674 -1.713 1.00 0.00 N \r\n< HETATM 1404 O1 LG1 e 1 6.617 -14.916 -0.436 1.00 0.00 O \r\n< HETATM 1405 C1 LG1 e 1 2.246 -11.894 -2.450 1.00 0.00 C \r\n< HETATM 1406 O2 LG1 e 1 4.213 -12.597 -3.625 1.00 0.00 O \r\n< HETATM 1407 C2 LG1 e 1 2.686 -13.646 -0.680 1.00 0.00 C \r\n< HETATM 1408 C3 LG1 e 1 4.715 -14.579 -1.723 1.00 0.00 C \r\n< HETATM 1409 C4 LG1 e 1 -1.095 -7.504 -3.997 1.00 0.00 C \r\n< HETATM 1410 C5 LG1 e 1 0.709 -9.220 -4.416 1.00 0.00 C \r\n< HETATM 1411 C6 LG1 e 1 3.439 -12.709 -2.704 1.00 0.00 C \r\n< HETATM 1412 C7 LG1 e 1 -0.286 -8.243 -4.848 1.00 0.00 C \r\n< HETATM 1413 C8 LG1 e 1 0.768 -10.046 -3.356 1.00 0.00 C \r\n< HETATM 1414 C9 LG1 e 1 5.882 -14.000 -0.986 1.00 0.00 C \r\n< HETATM 1415 C10 LG1 e 1 -0.427 -8.021 -6.201 1.00 0.00 C \r\n< HETATM 1416 C11 LG1 e 1 -1.347 -7.127 -6.700 1.00 0.00 C \r\n< HETATM 1417 O3 LG1 e 1 6.094 -12.809 -0.935 1.00 0.00 O \r\n< HETATM 1418 C12 LG1 e 1 -1.999 -6.602 -4.493 1.00 0.00 C \r\n< HETATM 1419 C13 LG1 e 1 -0.288 -10.125 -2.291 1.00 0.00 C \r\n< HETATM 1420 C14 LG1 e 1 -2.121 -6.402 -5.836 1.00 0.00 C \r\n< HETATM 1421 C15 LG1 e 1 1.888 -10.940 -3.314 1.00 0.00 C \r\n< HETATM 1422 H13 LG1 e 1 7.248 -14.578 -0.022 1.00 0.00 H \r\n< HETATM 1423 H1 LG1 e 1 4.458 -15.418 -1.310 1.00 0.00 H \r\n< HETATM 1424 H2 LG1 e 1 4.972 -14.762 -2.640 1.00 0.00 H \r\n< HETATM 1425 H3 LG1 e 1 -1.022 -7.623 -3.079 1.00 0.00 H \r\n< HETATM 1426 H4 LG1 e 1 1.444 -9.283 -4.983 1.00 0.00 H \r\n< HETATM 1427 H5 LG1 e 1 0.115 -8.488 -6.795 1.00 0.00 H \r\n< HETATM 1428 H6 LG1 e 1 -1.443 -7.015 -7.617 1.00 0.00 H \r\n< HETATM 1429 H7 LG1 e 1 -2.536 -6.121 -3.906 1.00 0.00 H \r\n< HETATM 1430 H8 LG1 e 1 -1.104 -9.739 -2.619 1.00 0.00 H \r\n< HETATM 1431 H9 LG1 e 1 -0.440 -11.044 -2.058 1.00 0.00 H \r\n< HETATM 1432 H10 LG1 e 1 0.005 -9.642 -1.515 1.00 0.00 H \r\n< HETATM 1433 H11 LG1 e 1 -2.727 -5.777 -6.161 1.00 0.00 H \r\n< HETATM 1434 H12 LG1 e 1 2.481 -10.836 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1436 S1 LG1 f 1 3.773 -7.081 -18.388 1.00 0.00 S \r\n< HETATM 1437 S2 LG1 f 1 4.959 -9.297 -16.823 1.00 0.00 S \r\n< HETATM 1438 N1 LG1 f 1 5.858 -8.346 -19.153 1.00 0.00 N \r\n< HETATM 1439 O1 LG1 f 1 8.887 -9.587 -17.876 1.00 0.00 O \r\n< HETATM 1440 C1 LG1 f 1 4.515 -6.566 -19.890 1.00 0.00 C \r\n< HETATM 1441 O2 LG1 f 1 6.483 -7.269 -21.065 1.00 0.00 O \r\n< HETATM 1442 C2 LG1 f 1 4.956 -8.317 -18.120 1.00 0.00 C \r\n< HETATM 1443 C3 LG1 f 1 6.985 -9.251 -19.163 1.00 0.00 C \r\n< HETATM 1444 C4 LG1 f 1 1.175 -2.176 -21.437 1.00 0.00 C \r\n< HETATM 1445 C5 LG1 f 1 2.979 -3.892 -21.856 1.00 0.00 C \r\n< HETATM 1446 C6 LG1 f 1 5.708 -7.380 -20.144 1.00 0.00 C \r\n< HETATM 1447 C7 LG1 f 1 1.983 -2.915 -22.288 1.00 0.00 C \r\n< HETATM 1448 C8 LG1 f 1 3.037 -4.718 -20.796 1.00 0.00 C \r\n< HETATM 1449 C9 LG1 f 1 8.152 -8.672 -18.426 1.00 0.00 C \r\n< HETATM 1450 C10 LG1 f 1 1.842 -2.693 -23.641 1.00 0.00 C \r\n< HETATM 1451 C11 LG1 f 1 0.922 -1.799 -24.140 1.00 0.00 C \r\n< HETATM 1452 O3 LG1 f 1 8.364 -7.481 -18.374 1.00 0.00 O \r\n< HETATM 1453 C12 LG1 f 1 0.271 -1.274 -21.933 1.00 0.00 C \r\n< HETATM 1454 C13 LG1 f 1 1.982 -4.797 -19.731 1.00 0.00 C \r\n< HETATM 1455 C14 LG1 f 1 0.149 -1.074 -23.276 1.00 0.00 C \r\n< HETATM 1456 C15 LG1 f 1 4.158 -5.612 -20.753 1.00 0.00 C \r\n< HETATM 1457 H13 LG1 f 1 9.518 -9.250 -17.462 1.00 0.00 H \r\n< HETATM 1458 H1 LG1 f 1 6.727 -10.090 -18.749 1.00 0.00 H \r\n< HETATM 1459 H2 LG1 f 1 7.241 -9.434 -20.080 1.00 0.00 H \r\n< HETATM 1460 H3 LG1 f 1 1.248 -2.295 -20.518 1.00 0.00 H \r\n< HETATM 1461 H4 LG1 f 1 3.714 -3.955 -22.423 1.00 0.00 H \r\n< HETATM 1462 H5 LG1 f 1 2.385 -3.160 -24.235 1.00 0.00 H \r\n< HETATM 1463 H6 LG1 f 1 0.826 -1.687 -25.057 1.00 0.00 H \r\n< HETATM 1464 H7 LG1 f 1 -0.266 -0.792 -21.345 1.00 0.00 H \r\n< HETATM 1465 H8 LG1 f 1 1.166 -4.410 -20.059 1.00 0.00 H \r\n< HETATM 1466 H9 LG1 f 1 1.829 -5.716 -19.498 1.00 0.00 H \r\n< HETATM 1467 H10 LG1 f 1 2.275 -4.314 -18.954 1.00 0.00 H \r\n< HETATM 1468 H11 LG1 f 1 -0.457 -0.449 -23.601 1.00 0.00 H \r\n< HETATM 1469 H12 LG1 f 1 4.750 -5.508 -21.464 1.00 0.00 H \r\n< TER \r\n< HETATM 1471 S1 LG1 g 1 1.504 -7.081 -0.948 1.00 0.00 S \r\n< HETATM 1472 S2 LG1 g 1 2.690 -9.297 0.617 1.00 0.00 S \r\n< HETATM 1473 N1 LG1 g 1 3.588 -8.346 -1.713 1.00 0.00 N \r\n< HETATM 1474 O1 LG1 g 1 6.617 -9.587 -0.436 1.00 0.00 O \r\n< HETATM 1475 C1 LG1 g 1 2.246 -6.566 -2.450 1.00 0.00 C \r\n< HETATM 1476 O2 LG1 g 1 4.213 -7.269 -3.625 1.00 0.00 O \r\n< HETATM 1477 C2 LG1 g 1 2.686 -8.317 -0.680 1.00 0.00 C \r\n< HETATM 1478 C3 LG1 g 1 4.715 -9.251 -1.723 1.00 0.00 C \r\n< HETATM 1479 C4 LG1 g 1 -1.095 -2.176 -3.997 1.00 0.00 C \r\n< HETATM 1480 C5 LG1 g 1 0.709 -3.892 -4.416 1.00 0.00 C \r\n< HETATM 1481 C6 LG1 g 1 3.439 -7.380 -2.704 1.00 0.00 C \r\n< HETATM 1482 C7 LG1 g 1 -0.286 -2.915 -4.848 1.00 0.00 C \r\n< HETATM 1483 C8 LG1 g 1 0.768 -4.718 -3.356 1.00 0.00 C \r\n< HETATM 1484 C9 LG1 g 1 5.882 -8.672 -0.986 1.00 0.00 C \r\n< HETATM 1485 C10 LG1 g 1 -0.427 -2.693 -6.201 1.00 0.00 C \r\n< HETATM 1486 C11 LG1 g 1 -1.347 -1.799 -6.700 1.00 0.00 C \r\n< HETATM 1487 O3 LG1 g 1 6.094 -7.481 -0.935 1.00 0.00 O \r\n< HETATM 1488 C12 LG1 g 1 -1.999 -1.274 -4.493 1.00 0.00 C \r\n< HETATM 1489 C13 LG1 g 1 -0.288 -4.797 -2.291 1.00 0.00 C \r\n< HETATM 1490 C14 LG1 g 1 -2.121 -1.074 -5.836 1.00 0.00 C \r\n< HETATM 1491 C15 LG1 g 1 1.888 -5.612 -3.314 1.00 0.00 C \r\n< HETATM 1492 H13 LG1 g 1 7.248 -9.250 -0.022 1.00 0.00 H \r\n< HETATM 1493 H1 LG1 g 1 4.458 -10.090 -1.310 1.00 0.00 H \r\n< HETATM 1494 H2 LG1 g 1 4.972 -9.434 -2.640 1.00 0.00 H \r\n< HETATM 1495 H3 LG1 g 1 -1.022 -2.295 -3.079 1.00 0.00 H \r\n< HETATM 1496 H4 LG1 g 1 1.444 -3.955 -4.983 1.00 0.00 H \r\n< HETATM 1497 H5 LG1 g 1 0.115 -3.160 -6.795 1.00 0.00 H \r\n< HETATM 1498 H6 LG1 g 1 -1.443 -1.687 -7.617 1.00 0.00 H \r\n< HETATM 1499 H7 LG1 g 1 -2.536 -0.792 -3.906 1.00 0.00 H \r\n< HETATM 1500 H8 LG1 g 1 -1.104 -4.410 -2.619 1.00 0.00 H \r\n< HETATM 1501 H9 LG1 g 1 -0.440 -5.716 -2.058 1.00 0.00 H \r\n< HETATM 1502 H10 LG1 g 1 0.005 -4.314 -1.515 1.00 0.00 H \r\n< HETATM 1503 H11 LG1 g 1 -2.727 -0.449 -6.161 1.00 0.00 H \r\n< HETATM 1504 H12 LG1 g 1 2.481 -5.508 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1506 S1 LG1 h 1 3.773 -1.753 -18.388 1.00 0.00 S \r\n< HETATM 1507 S2 LG1 h 1 4.959 -3.969 -16.823 1.00 0.00 S \r\n< HETATM 1508 N1 LG1 h 1 5.858 -3.018 -19.153 1.00 0.00 N \r\n< HETATM 1509 O1 LG1 h 1 8.887 -4.259 -17.876 1.00 0.00 O \r\n< HETATM 1510 C1 LG1 h 1 4.515 -1.238 -19.890 1.00 0.00 C \r\n< HETATM 1511 O2 LG1 h 1 6.483 -1.940 -21.065 1.00 0.00 O \r\n< HETATM 1512 C2 LG1 h 1 4.956 -2.989 -18.120 1.00 0.00 C \r\n< HETATM 1513 C3 LG1 h 1 6.985 -3.923 -19.163 1.00 0.00 C \r\n< HETATM 1514 C4 LG1 h 1 1.175 3.152 -21.437 1.00 0.00 C \r\n< HETATM 1515 C5 LG1 h 1 2.979 1.437 -21.856 1.00 0.00 C \r\n< HETATM 1516 C6 LG1 h 1 5.708 -2.052 -20.144 1.00 0.00 C \r\n< HETATM 1517 C7 LG1 h 1 1.983 2.413 -22.288 1.00 0.00 C \r\n< HETATM 1518 C8 LG1 h 1 3.037 0.610 -20.796 1.00 0.00 C \r\n< HETATM 1519 C9 LG1 h 1 8.152 -3.344 -18.426 1.00 0.00 C \r\n< HETATM 1520 C10 LG1 h 1 1.842 2.636 -23.641 1.00 0.00 C \r\n< HETATM 1521 C11 LG1 h 1 0.922 3.530 -24.140 1.00 0.00 C \r\n< HETATM 1522 O3 LG1 h 1 8.364 -2.152 -18.374 1.00 0.00 O \r\n< HETATM 1523 C12 LG1 h 1 0.271 4.054 -21.933 1.00 0.00 C \r\n< HETATM 1524 C13 LG1 h 1 1.982 0.531 -19.731 1.00 0.00 C \r\n< HETATM 1525 C14 LG1 h 1 0.149 4.254 -23.276 1.00 0.00 C \r\n< HETATM 1526 C15 LG1 h 1 4.158 -0.284 -20.753 1.00 0.00 C \r\n< HETATM 1527 H13 LG1 h 1 9.518 -3.922 -17.462 1.00 0.00 H \r\n< HETATM 1528 H1 LG1 h 1 6.727 -4.762 -18.749 1.00 0.00 H \r\n< HETATM 1529 H2 LG1 h 1 7.241 -4.106 -20.080 1.00 0.00 H \r\n< HETATM 1530 H3 LG1 h 1 1.248 3.033 -20.518 1.00 0.00 H \r\n< HETATM 1531 H4 LG1 h 1 3.714 1.373 -22.423 1.00 0.00 H \r\n< HETATM 1532 H5 LG1 h 1 2.385 2.168 -24.235 1.00 0.00 H \r\n< HETATM 1533 H6 LG1 h 1 0.826 3.641 -25.057 1.00 0.00 H \r\n< HETATM 1534 H7 LG1 h 1 -0.266 4.536 -21.345 1.00 0.00 H \r\n< HETATM 1535 H8 LG1 h 1 1.166 0.918 -20.059 1.00 0.00 H \r\n< HETATM 1536 H9 LG1 h 1 1.829 -0.387 -19.498 1.00 0.00 H \r\n< HETATM 1537 H10 LG1 h 1 2.275 1.014 -18.954 1.00 0.00 H \r\n< HETATM 1538 H11 LG1 h 1 -0.457 4.880 -23.601 1.00 0.00 H \r\n< HETATM 1539 H12 LG1 h 1 4.750 -0.179 -21.464 1.00 0.00 H \r\n< TER \r\n< HETATM 1541 S1 LG1 i 1 1.504 -1.753 -0.948 1.00 0.00 S \r\n< HETATM 1542 S2 LG1 i 1 2.690 -3.969 0.617 1.00 0.00 S \r\n< HETATM 1543 N1 LG1 i 1 3.588 -3.018 -1.713 1.00 0.00 N \r\n< HETATM 1544 O1 LG1 i 1 6.617 -4.259 -0.436 1.00 0.00 O \r\n< HETATM 1545 C1 LG1 i 1 2.246 -1.238 -2.450 1.00 0.00 C \r\n< HETATM 1546 O2 LG1 i 1 4.213 -1.940 -3.625 1.00 0.00 O \r\n< HETATM 1547 C2 LG1 i 1 2.686 -2.989 -0.680 1.00 0.00 C \r\n< HETATM 1548 C3 LG1 i 1 4.715 -3.923 -1.723 1.00 0.00 C \r\n< HETATM 1549 C4 LG1 i 1 -1.095 3.152 -3.997 1.00 0.00 C \r\n< HETATM 1550 C5 LG1 i 1 0.709 1.437 -4.416 1.00 0.00 C \r\n< HETATM 1551 C6 LG1 i 1 3.439 -2.052 -2.704 1.00 0.00 C \r\n< HETATM 1552 C7 LG1 i 1 -0.286 2.413 -4.848 1.00 0.00 C \r\n< HETATM 1553 C8 LG1 i 1 0.768 0.610 -3.356 1.00 0.00 C \r\n< HETATM 1554 C9 LG1 i 1 5.882 -3.344 -0.986 1.00 0.00 C \r\n< HETATM 1555 C10 LG1 i 1 -0.427 2.636 -6.201 1.00 0.00 C \r\n< HETATM 1556 C11 LG1 i 1 -1.347 3.530 -6.700 1.00 0.00 C \r\n< HETATM 1557 O3 LG1 i 1 6.094 -2.152 -0.935 1.00 0.00 O \r\n< HETATM 1558 C12 LG1 i 1 -1.999 4.054 -4.493 1.00 0.00 C \r\n< HETATM 1559 C13 LG1 i 1 -0.288 0.531 -2.291 1.00 0.00 C \r\n< HETATM 1560 C14 LG1 i 1 -2.121 4.254 -5.836 1.00 0.00 C \r\n< HETATM 1561 C15 LG1 i 1 1.888 -0.284 -3.314 1.00 0.00 C \r\n< HETATM 1562 H13 LG1 i 1 7.248 -3.922 -0.022 1.00 0.00 H \r\n< HETATM 1563 H1 LG1 i 1 4.458 -4.762 -1.310 1.00 0.00 H \r\n< HETATM 1564 H2 LG1 i 1 4.972 -4.106 -2.640 1.00 0.00 H \r\n< HETATM 1565 H3 LG1 i 1 -1.022 3.033 -3.079 1.00 0.00 H \r\n< HETATM 1566 H4 LG1 i 1 1.444 1.373 -4.983 1.00 0.00 H \r\n< HETATM 1567 H5 LG1 i 1 0.115 2.168 -6.795 1.00 0.00 H \r\n< HETATM 1568 H6 LG1 i 1 -1.443 3.641 -7.617 1.00 0.00 H \r\n< HETATM 1569 H7 LG1 i 1 -2.536 4.536 -3.906 1.00 0.00 H \r\n< HETATM 1570 H8 LG1 i 1 -1.104 0.918 -2.619 1.00 0.00 H \r\n< HETATM 1571 H9 LG1 i 1 -0.440 -0.387 -2.058 1.00 0.00 H \r\n< HETATM 1572 H10 LG1 i 1 0.005 1.014 -1.515 1.00 0.00 H \r\n< HETATM 1573 H11 LG1 i 1 -2.727 4.880 -6.161 1.00 0.00 H \r\n< HETATM 1574 H12 LG1 i 1 2.481 -0.179 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1576 S1 LG1 j 1 3.773 3.575 -18.388 1.00 0.00 S \r\n< HETATM 1577 S2 LG1 j 1 4.959 1.359 -16.823 1.00 0.00 S \r\n< HETATM 1578 N1 LG1 j 1 5.858 2.311 -19.153 1.00 0.00 N \r\n< HETATM 1579 O1 LG1 j 1 8.887 1.069 -17.876 1.00 0.00 O \r\n< HETATM 1580 C1 LG1 j 1 4.515 4.090 -19.890 1.00 0.00 C \r\n< HETATM 1581 O2 LG1 j 1 6.483 3.388 -21.065 1.00 0.00 O \r\n< HETATM 1582 C2 LG1 j 1 4.956 2.339 -18.120 1.00 0.00 C \r\n< HETATM 1583 C3 LG1 j 1 6.985 1.405 -19.163 1.00 0.00 C \r\n< HETATM 1584 C4 LG1 j 1 1.175 8.480 -21.437 1.00 0.00 C \r\n< HETATM 1585 C5 LG1 j 1 2.979 6.765 -21.856 1.00 0.00 C \r\n< HETATM 1586 C6 LG1 j 1 5.708 3.276 -20.144 1.00 0.00 C \r\n< HETATM 1587 C7 LG1 j 1 1.983 7.741 -22.288 1.00 0.00 C \r\n< HETATM 1588 C8 LG1 j 1 3.037 5.939 -20.796 1.00 0.00 C \r\n< HETATM 1589 C9 LG1 j 1 8.152 1.984 -18.426 1.00 0.00 C \r\n< HETATM 1590 C10 LG1 j 1 1.842 7.964 -23.641 1.00 0.00 C \r\n< HETATM 1591 C11 LG1 j 1 0.922 8.858 -24.140 1.00 0.00 C \r\n< HETATM 1592 O3 LG1 j 1 8.364 3.176 -18.374 1.00 0.00 O \r\n< HETATM 1593 C12 LG1 j 1 0.271 9.383 -21.933 1.00 0.00 C \r\n< HETATM 1594 C13 LG1 j 1 1.982 5.859 -19.731 1.00 0.00 C \r\n< HETATM 1595 C14 LG1 j 1 0.149 9.583 -23.276 1.00 0.00 C \r\n< HETATM 1596 C15 LG1 j 1 4.158 5.044 -20.753 1.00 0.00 C \r\n< HETATM 1597 H13 LG1 j 1 9.518 1.406 -17.462 1.00 0.00 H \r\n< HETATM 1598 H1 LG1 j 1 6.727 0.567 -18.749 1.00 0.00 H \r\n< HETATM 1599 H2 LG1 j 1 7.241 1.222 -20.080 1.00 0.00 H \r\n< HETATM 1600 H3 LG1 j 1 1.248 8.362 -20.518 1.00 0.00 H \r\n< HETATM 1601 H4 LG1 j 1 3.714 6.702 -22.423 1.00 0.00 H \r\n< HETATM 1602 H5 LG1 j 1 2.385 7.497 -24.235 1.00 0.00 H \r\n< HETATM 1603 H6 LG1 j 1 0.826 8.970 -25.057 1.00 0.00 H \r\n< HETATM 1604 H7 LG1 j 1 -0.266 9.864 -21.345 1.00 0.00 H \r\n< HETATM 1605 H8 LG1 j 1 1.166 6.246 -20.059 1.00 0.00 H \r\n< HETATM 1606 H9 LG1 j 1 1.829 4.941 -19.498 1.00 0.00 H \r\n< HETATM 1607 H10 LG1 j 1 2.275 6.343 -18.954 1.00 0.00 H \r\n< HETATM 1608 H11 LG1 j 1 -0.457 10.208 -23.601 1.00 0.00 H \r\n< HETATM 1609 H12 LG1 j 1 4.750 5.149 -21.464 1.00 0.00 H \r\n< TER \r\n< HETATM 1611 S1 LG1 k 1 1.504 3.575 -0.948 1.00 0.00 S \r\n< HETATM 1612 S2 LG1 k 1 2.690 1.359 0.617 1.00 0.00 S \r\n< HETATM 1613 N1 LG1 k 1 3.588 2.311 -1.713 1.00 0.00 N \r\n< HETATM 1614 O1 LG1 k 1 6.617 1.069 -0.436 1.00 0.00 O \r\n< HETATM 1615 C1 LG1 k 1 2.246 4.090 -2.450 1.00 0.00 C \r\n< HETATM 1616 O2 LG1 k 1 4.213 3.388 -3.625 1.00 0.00 O \r\n< HETATM 1617 C2 LG1 k 1 2.686 2.339 -0.680 1.00 0.00 C \r\n< HETATM 1618 C3 LG1 k 1 4.715 1.405 -1.723 1.00 0.00 C \r\n< HETATM 1619 C4 LG1 k 1 -1.095 8.480 -3.997 1.00 0.00 C \r\n< HETATM 1620 C5 LG1 k 1 0.709 6.765 -4.416 1.00 0.00 C \r\n< HETATM 1621 C6 LG1 k 1 3.439 3.276 -2.704 1.00 0.00 C \r\n< HETATM 1622 C7 LG1 k 1 -0.286 7.741 -4.848 1.00 0.00 C \r\n< HETATM 1623 C8 LG1 k 1 0.768 5.939 -3.356 1.00 0.00 C \r\n< HETATM 1624 C9 LG1 k 1 5.882 1.984 -0.986 1.00 0.00 C \r\n< HETATM 1625 C10 LG1 k 1 -0.427 7.964 -6.201 1.00 0.00 C \r\n< HETATM 1626 C11 LG1 k 1 -1.347 8.858 -6.700 1.00 0.00 C \r\n< HETATM 1627 O3 LG1 k 1 6.094 3.176 -0.935 1.00 0.00 O \r\n< HETATM 1628 C12 LG1 k 1 -1.999 9.383 -4.493 1.00 0.00 C \r\n< HETATM 1629 C13 LG1 k 1 -0.288 5.859 -2.291 1.00 0.00 C \r\n< HETATM 1630 C14 LG1 k 1 -2.121 9.583 -5.836 1.00 0.00 C \r\n< HETATM 1631 C15 LG1 k 1 1.888 5.044 -3.314 1.00 0.00 C \r\n< HETATM 1632 H13 LG1 k 1 7.248 1.406 -0.022 1.00 0.00 H \r\n< HETATM 1633 H1 LG1 k 1 4.458 0.567 -1.310 1.00 0.00 H \r\n< HETATM 1634 H2 LG1 k 1 4.972 1.222 -2.640 1.00 0.00 H \r\n< HETATM 1635 H3 LG1 k 1 -1.022 8.362 -3.079 1.00 0.00 H \r\n< HETATM 1636 H4 LG1 k 1 1.444 6.702 -4.983 1.00 0.00 H \r\n< HETATM 1637 H5 LG1 k 1 0.115 7.497 -6.795 1.00 0.00 H \r\n< HETATM 1638 H6 LG1 k 1 -1.443 8.970 -7.617 1.00 0.00 H \r\n< HETATM 1639 H7 LG1 k 1 -2.536 9.864 -3.906 1.00 0.00 H \r\n< HETATM 1640 H8 LG1 k 1 -1.104 6.246 -2.619 1.00 0.00 H \r\n< HETATM 1641 H9 LG1 k 1 -0.440 4.941 -2.058 1.00 0.00 H \r\n< HETATM 1642 H10 LG1 k 1 0.005 6.343 -1.515 1.00 0.00 H \r\n< HETATM 1643 H11 LG1 k 1 -2.727 10.208 -6.161 1.00 0.00 H \r\n< HETATM 1644 H12 LG1 k 1 2.481 5.149 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1646 S1 LG1 l 1 -0.766 3.575 16.492 1.00 0.00 S \r\n< HETATM 1647 S2 LG1 l 1 0.420 1.359 18.057 1.00 0.00 S \r\n< HETATM 1648 N1 LG1 l 1 1.318 2.311 15.727 1.00 0.00 N \r\n< HETATM 1649 O1 LG1 l 1 4.347 1.069 17.003 1.00 0.00 O \r\n< HETATM 1650 C1 LG1 l 1 -0.024 4.090 14.990 1.00 0.00 C \r\n< HETATM 1651 O2 LG1 l 1 1.944 3.388 13.815 1.00 0.00 O \r\n< HETATM 1652 C2 LG1 l 1 0.416 2.339 16.760 1.00 0.00 C \r\n< HETATM 1653 C3 LG1 l 1 2.445 1.405 15.717 1.00 0.00 C \r\n< HETATM 1654 C4 LG1 l 1 -3.365 8.480 13.442 1.00 0.00 C \r\n< HETATM 1655 C5 LG1 l 1 -1.561 6.765 13.023 1.00 0.00 C \r\n< HETATM 1656 C6 LG1 l 1 1.169 3.276 14.735 1.00 0.00 C \r\n< HETATM 1657 C7 LG1 l 1 -2.556 7.741 12.592 1.00 0.00 C \r\n< HETATM 1658 C8 LG1 l 1 -1.502 5.939 14.083 1.00 0.00 C \r\n< HETATM 1659 C9 LG1 l 1 3.612 1.984 16.453 1.00 0.00 C \r\n< HETATM 1660 C10 LG1 l 1 -2.697 7.964 11.239 1.00 0.00 C \r\n< HETATM 1661 C11 LG1 l 1 -3.617 8.858 10.740 1.00 0.00 C \r\n< HETATM 1662 O3 LG1 l 1 3.824 3.176 16.505 1.00 0.00 O \r\n< HETATM 1663 C12 LG1 l 1 -4.269 9.383 12.947 1.00 0.00 C \r\n< HETATM 1664 C13 LG1 l 1 -2.558 5.859 15.149 1.00 0.00 C \r\n< HETATM 1665 C14 LG1 l 1 -4.391 9.583 11.604 1.00 0.00 C \r\n< HETATM 1666 C15 LG1 l 1 -0.381 5.044 14.126 1.00 0.00 C \r\n< HETATM 1667 H13 LG1 l 1 4.978 1.406 17.418 1.00 0.00 H \r\n< HETATM 1668 H1 LG1 l 1 2.188 0.567 16.130 1.00 0.00 H \r\n< HETATM 1669 H2 LG1 l 1 2.702 1.222 14.800 1.00 0.00 H \r\n< HETATM 1670 H3 LG1 l 1 -3.292 8.362 14.361 1.00 0.00 H \r\n< HETATM 1671 H4 LG1 l 1 -0.826 6.702 12.457 1.00 0.00 H \r\n< HETATM 1672 H5 LG1 l 1 -2.155 7.497 10.645 1.00 0.00 H \r\n< HETATM 1673 H6 LG1 l 1 -3.713 8.970 9.822 1.00 0.00 H \r\n< HETATM 1674 H7 LG1 l 1 -4.806 9.864 13.534 1.00 0.00 H \r\n< HETATM 1675 H8 LG1 l 1 -3.374 6.246 14.821 1.00 0.00 H \r\n< HETATM 1676 H9 LG1 l 1 -2.710 4.941 15.382 1.00 0.00 H \r\n< HETATM 1677 H10 LG1 l 1 -2.265 6.343 15.925 1.00 0.00 H \r\n< HETATM 1678 H11 LG1 l 1 -4.997 10.208 11.278 1.00 0.00 H \r\n< HETATM 1679 H12 LG1 l 1 0.211 5.149 13.416 1.00 0.00 H \r\n< TER \r\n< HETATM 1681 S1 LG1 m 1 1.504 8.904 -0.948 1.00 0.00 S \r\n< HETATM 1682 S2 LG1 m 1 2.690 6.687 0.617 1.00 0.00 S \r\n< HETATM 1683 N1 LG1 m 1 3.588 7.639 -1.713 1.00 0.00 N \r\n< HETATM 1684 O1 LG1 m 1 6.617 6.397 -0.436 1.00 0.00 O \r\n< HETATM 1685 C1 LG1 m 1 2.246 9.419 -2.450 1.00 0.00 C \r\n< HETATM 1686 O2 LG1 m 1 4.213 8.716 -3.625 1.00 0.00 O \r\n< HETATM 1687 C2 LG1 m 1 2.686 7.667 -0.680 1.00 0.00 C \r\n< HETATM 1688 C3 LG1 m 1 4.715 6.734 -1.723 1.00 0.00 C \r\n< HETATM 1689 C4 LG1 m 1 -1.095 13.809 -3.997 1.00 0.00 C \r\n< HETATM 1690 C5 LG1 m 1 0.709 12.093 -4.416 1.00 0.00 C \r\n< HETATM 1691 C6 LG1 m 1 3.439 8.605 -2.704 1.00 0.00 C \r\n< HETATM 1692 C7 LG1 m 1 -0.286 13.070 -4.848 1.00 0.00 C \r\n< HETATM 1693 C8 LG1 m 1 0.768 11.267 -3.356 1.00 0.00 C \r\n< HETATM 1694 C9 LG1 m 1 5.882 7.313 -0.986 1.00 0.00 C \r\n< HETATM 1695 C10 LG1 m 1 -0.427 13.292 -6.201 1.00 0.00 C \r\n< HETATM 1696 C11 LG1 m 1 -1.347 14.186 -6.700 1.00 0.00 C \r\n< HETATM 1697 O3 LG1 m 1 6.094 8.504 -0.935 1.00 0.00 O \r\n< HETATM 1698 C12 LG1 m 1 -1.999 14.711 -4.493 1.00 0.00 C \r\n< HETATM 1699 C13 LG1 m 1 -0.288 11.188 -2.291 1.00 0.00 C \r\n< HETATM 1700 C14 LG1 m 1 -2.121 14.911 -5.836 1.00 0.00 C \r\n< HETATM 1701 C15 LG1 m 1 1.888 10.373 -3.314 1.00 0.00 C \r\n< HETATM 1702 H13 LG1 m 1 7.248 6.735 -0.022 1.00 0.00 H \r\n< HETATM 1703 H1 LG1 m 1 4.458 5.895 -1.310 1.00 0.00 H \r\n< HETATM 1704 H2 LG1 m 1 4.972 6.551 -2.640 1.00 0.00 H \r\n< HETATM 1705 H3 LG1 m 1 -1.022 13.690 -3.079 1.00 0.00 H \r\n< HETATM 1706 H4 LG1 m 1 1.444 12.030 -4.983 1.00 0.00 H \r\n< HETATM 1707 H5 LG1 m 1 0.115 12.825 -6.795 1.00 0.00 H \r\n< HETATM 1708 H6 LG1 m 1 -1.443 14.298 -7.617 1.00 0.00 H \r\n< HETATM 1709 H7 LG1 m 1 -2.536 15.192 -3.906 1.00 0.00 H \r\n< HETATM 1710 H8 LG1 m 1 -1.104 11.575 -2.619 1.00 0.00 H \r\n< HETATM 1711 H9 LG1 m 1 -0.440 10.269 -2.058 1.00 0.00 H \r\n< HETATM 1712 H10 LG1 m 1 0.005 11.671 -1.515 1.00 0.00 H \r\n< HETATM 1713 H11 LG1 m 1 -2.727 15.536 -6.161 1.00 0.00 H \r\n< HETATM 1714 H12 LG1 m 1 2.481 10.477 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1716 S1 LG1 n 1 16.266 -7.081 -0.948 1.00 0.00 S \r\n< HETATM 1717 S2 LG1 n 1 17.452 -9.297 0.617 1.00 0.00 S \r\n< HETATM 1718 N1 LG1 n 1 18.350 -8.346 -1.713 1.00 0.00 N \r\n< HETATM 1719 O1 LG1 n 1 21.379 -9.587 -0.436 1.00 0.00 O \r\n< HETATM 1720 C1 LG1 n 1 17.008 -6.566 -2.450 1.00 0.00 C \r\n< HETATM 1721 O2 LG1 n 1 18.976 -7.269 -3.625 1.00 0.00 O \r\n< HETATM 1722 C2 LG1 n 1 17.448 -8.317 -0.680 1.00 0.00 C \r\n< HETATM 1723 C3 LG1 n 1 19.477 -9.251 -1.723 1.00 0.00 C \r\n< HETATM 1724 C4 LG1 n 1 13.667 -2.176 -3.997 1.00 0.00 C \r\n< HETATM 1725 C5 LG1 n 1 15.471 -3.892 -4.416 1.00 0.00 C \r\n< HETATM 1726 C6 LG1 n 1 18.201 -7.380 -2.704 1.00 0.00 C \r\n< HETATM 1727 C7 LG1 n 1 14.476 -2.915 -4.848 1.00 0.00 C \r\n< HETATM 1728 C8 LG1 n 1 15.530 -4.718 -3.356 1.00 0.00 C \r\n< HETATM 1729 C9 LG1 n 1 20.644 -8.672 -0.986 1.00 0.00 C \r\n< HETATM 1730 C10 LG1 n 1 14.335 -2.693 -6.201 1.00 0.00 C \r\n< HETATM 1731 C11 LG1 n 1 13.415 -1.799 -6.700 1.00 0.00 C \r\n< HETATM 1732 O3 LG1 n 1 20.856 -7.481 -0.935 1.00 0.00 O \r\n< HETATM 1733 C12 LG1 n 1 12.763 -1.274 -4.493 1.00 0.00 C \r\n< HETATM 1734 C13 LG1 n 1 14.474 -4.797 -2.291 1.00 0.00 C \r\n< HETATM 1735 C14 LG1 n 1 12.641 -1.074 -5.836 1.00 0.00 C \r\n< HETATM 1736 C15 LG1 n 1 16.651 -5.612 -3.314 1.00 0.00 C \r\n< HETATM 1737 H13 LG1 n 1 22.010 -9.250 -0.022 1.00 0.00 H \r\n< HETATM 1738 H1 LG1 n 1 19.220 -10.090 -1.310 1.00 0.00 H \r\n< HETATM 1739 H2 LG1 n 1 19.734 -9.434 -2.640 1.00 0.00 H \r\n< HETATM 1740 H3 LG1 n 1 13.740 -2.295 -3.079 1.00 0.00 H \r\n< HETATM 1741 H4 LG1 n 1 16.206 -3.955 -4.983 1.00 0.00 H \r\n< HETATM 1742 H5 LG1 n 1 14.877 -3.160 -6.795 1.00 0.00 H \r\n< HETATM 1743 H6 LG1 n 1 13.319 -1.687 -7.617 1.00 0.00 H \r\n< HETATM 1744 H7 LG1 n 1 12.226 -0.792 -3.906 1.00 0.00 H \r\n< HETATM 1745 H8 LG1 n 1 13.658 -4.410 -2.619 1.00 0.00 H \r\n< HETATM 1746 H9 LG1 n 1 14.322 -5.716 -2.058 1.00 0.00 H \r\n< HETATM 1747 H10 LG1 n 1 14.767 -4.314 -1.515 1.00 0.00 H \r\n< HETATM 1748 H11 LG1 n 1 12.035 -0.449 -6.161 1.00 0.00 H \r\n< HETATM 1749 H12 LG1 n 1 17.243 -5.508 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1751 S1 LG1 o 1 16.266 -1.753 -0.948 1.00 0.00 S \r\n< HETATM 1752 S2 LG1 o 1 17.452 -3.969 0.617 1.00 0.00 S \r\n< HETATM 1753 N1 LG1 o 1 18.350 -3.018 -1.713 1.00 0.00 N \r\n< HETATM 1754 O1 LG1 o 1 21.379 -4.259 -0.436 1.00 0.00 O \r\n< HETATM 1755 C1 LG1 o 1 17.008 -1.238 -2.450 1.00 0.00 C \r\n< HETATM 1756 O2 LG1 o 1 18.976 -1.940 -3.625 1.00 0.00 O \r\n< HETATM 1757 C2 LG1 o 1 17.448 -2.989 -0.680 1.00 0.00 C \r\n< HETATM 1758 C3 LG1 o 1 19.477 -3.923 -1.723 1.00 0.00 C \r\n< HETATM 1759 C4 LG1 o 1 13.667 3.152 -3.997 1.00 0.00 C \r\n< HETATM 1760 C5 LG1 o 1 15.471 1.437 -4.416 1.00 0.00 C \r\n< HETATM 1761 C6 LG1 o 1 18.201 -2.052 -2.704 1.00 0.00 C \r\n< HETATM 1762 C7 LG1 o 1 14.476 2.413 -4.848 1.00 0.00 C \r\n< HETATM 1763 C8 LG1 o 1 15.530 0.610 -3.356 1.00 0.00 C \r\n< HETATM 1764 C9 LG1 o 1 20.644 -3.344 -0.986 1.00 0.00 C \r\n< HETATM 1765 C10 LG1 o 1 14.335 2.636 -6.201 1.00 0.00 C \r\n< HETATM 1766 C11 LG1 o 1 13.415 3.530 -6.700 1.00 0.00 C \r\n< HETATM 1767 O3 LG1 o 1 20.856 -2.152 -0.935 1.00 0.00 O \r\n< HETATM 1768 C12 LG1 o 1 12.763 4.054 -4.493 1.00 0.00 C \r\n< HETATM 1769 C13 LG1 o 1 14.474 0.531 -2.291 1.00 0.00 C \r\n< HETATM 1770 C14 LG1 o 1 12.641 4.254 -5.836 1.00 0.00 C \r\n< HETATM 1771 C15 LG1 o 1 16.651 -0.284 -3.314 1.00 0.00 C \r\n< HETATM 1772 H13 LG1 o 1 22.010 -3.922 -0.022 1.00 0.00 H \r\n< HETATM 1773 H1 LG1 o 1 19.220 -4.762 -1.310 1.00 0.00 H \r\n< HETATM 1774 H2 LG1 o 1 19.734 -4.106 -2.640 1.00 0.00 H \r\n< HETATM 1775 H3 LG1 o 1 13.740 3.033 -3.079 1.00 0.00 H \r\n< HETATM 1776 H4 LG1 o 1 16.206 1.373 -4.983 1.00 0.00 H \r\n< HETATM 1777 H5 LG1 o 1 14.877 2.168 -6.795 1.00 0.00 H \r\n< HETATM 1778 H6 LG1 o 1 13.319 3.641 -7.617 1.00 0.00 H \r\n< HETATM 1779 H7 LG1 o 1 12.226 4.536 -3.906 1.00 0.00 H \r\n< HETATM 1780 H8 LG1 o 1 13.658 0.918 -2.619 1.00 0.00 H \r\n< HETATM 1781 H9 LG1 o 1 14.322 -0.387 -2.058 1.00 0.00 H \r\n< HETATM 1782 H10 LG1 o 1 14.767 1.014 -1.515 1.00 0.00 H \r\n< HETATM 1783 H11 LG1 o 1 12.035 4.880 -6.161 1.00 0.00 H \r\n< HETATM 1784 H12 LG1 o 1 17.243 -0.179 -4.024 1.00 0.00 H \r\n< TER \r\n< HETATM 1786 S1 LG1 p 1 -7.751 -9.745 -7.768 1.00 0.00 S \r\n< HETATM 1787 S2 LG1 p 1 -8.937 -11.962 -9.333 1.00 0.00 S \r\n< HETATM 1788 N1 LG1 p 1 -9.835 -11.010 -7.003 1.00 0.00 N \r\n< HETATM 1789 O1 LG1 p 1 -12.865 -12.252 -8.279 1.00 0.00 O \r\n< HETATM 1790 C1 LG1 p 1 -8.493 -9.230 -6.266 1.00 0.00 C \r\n< HETATM 1791 O2 LG1 p 1 -10.461 -9.933 -5.091 1.00 0.00 O \r\n< HETATM 1792 C2 LG1 p 1 -8.933 -10.981 -8.036 1.00 0.00 C \r\n< HETATM 1793 C3 LG1 p 1 -10.963 -11.915 -6.993 1.00 0.00 C \r\n< HETATM 1794 C4 LG1 p 1 -5.152 -4.840 -4.719 1.00 0.00 C \r\n< HETATM 1795 C5 LG1 p 1 -6.957 -6.556 -4.299 1.00 0.00 C \r\n< HETATM 1796 C6 LG1 p 1 -9.686 -10.044 -6.011 1.00 0.00 C \r\n< HETATM 1797 C7 LG1 p 1 -5.961 -5.579 -3.868 1.00 0.00 C \r\n< HETATM 1798 C8 LG1 p 1 -7.015 -7.382 -5.359 1.00 0.00 C \r\n< HETATM 1799 C9 LG1 p 1 -12.130 -11.336 -7.729 1.00 0.00 C \r\n< HETATM 1800 C10 LG1 p 1 -5.820 -5.357 -2.515 1.00 0.00 C \r\n< HETATM 1801 C11 LG1 p 1 -4.900 -4.463 -2.016 1.00 0.00 C \r\n< HETATM 1802 O3 LG1 p 1 -12.342 -10.145 -7.781 1.00 0.00 O \r\n< HETATM 1803 C12 LG1 p 1 -4.248 -3.938 -4.223 1.00 0.00 C \r\n< HETATM 1804 C13 LG1 p 1 -5.959 -7.461 -6.425 1.00 0.00 C \r\n< HETATM 1805 C14 LG1 p 1 -4.126 -3.738 -2.880 1.00 0.00 C \r\n< HETATM 1806 C15 LG1 p 1 -8.136 -8.276 -5.402 1.00 0.00 C \r\n< HETATM 1807 H13 LG1 p 1 -13.495 -11.914 -8.694 1.00 0.00 H \r\n< HETATM 1808 H1 LG1 p 1 -10.705 -12.754 -7.406 1.00 0.00 H \r\n< HETATM 1809 H2 LG1 p 1 -11.219 -12.098 -6.076 1.00 0.00 H \r\n< HETATM 1810 H3 LG1 p 1 -5.225 -4.959 -5.637 1.00 0.00 H \r\n< HETATM 1811 H4 LG1 p 1 -7.691 -6.619 -3.733 1.00 0.00 H \r\n< HETATM 1812 H5 LG1 p 1 -6.363 -5.824 -1.921 1.00 0.00 H \r\n< HETATM 1813 H6 LG1 p 1 -4.804 -4.351 -1.099 1.00 0.00 H \r\n< HETATM 1814 H7 LG1 p 1 -3.711 -3.457 -4.810 1.00 0.00 H \r\n< HETATM 1815 H8 LG1 p 1 -5.143 -7.074 -6.097 1.00 0.00 H \r\n< HETATM 1816 H9 LG1 p 1 -5.807 -8.380 -6.658 1.00 0.00 H \r\n< HETATM 1817 H10 LG1 p 1 -6.252 -6.978 -7.201 1.00 0.00 H \r\n< HETATM 1818 H11 LG1 p 1 -3.520 -3.113 -2.554 1.00 0.00 H \r\n< HETATM 1819 H12 LG1 p 1 -8.728 -8.172 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 1821 S1 LG1 q 1 -10.021 -9.745 9.672 1.00 0.00 S \r\n< HETATM 1822 S2 LG1 q 1 -11.207 -11.962 8.107 1.00 0.00 S \r\n< HETATM 1823 N1 LG1 q 1 -12.105 -11.010 10.437 1.00 0.00 N \r\n< HETATM 1824 O1 LG1 q 1 -15.134 -12.252 9.160 1.00 0.00 O \r\n< HETATM 1825 C1 LG1 q 1 -10.763 -9.230 11.174 1.00 0.00 C \r\n< HETATM 1826 O2 LG1 q 1 -12.730 -9.933 12.349 1.00 0.00 O \r\n< HETATM 1827 C2 LG1 q 1 -11.203 -10.981 9.404 1.00 0.00 C \r\n< HETATM 1828 C3 LG1 q 1 -13.232 -11.915 10.447 1.00 0.00 C \r\n< HETATM 1829 C4 LG1 q 1 -7.422 -4.840 12.721 1.00 0.00 C \r\n< HETATM 1830 C5 LG1 q 1 -9.226 -6.556 13.140 1.00 0.00 C \r\n< HETATM 1831 C6 LG1 q 1 -11.956 -10.044 11.428 1.00 0.00 C \r\n< HETATM 1832 C7 LG1 q 1 -8.231 -5.579 13.572 1.00 0.00 C \r\n< HETATM 1833 C8 LG1 q 1 -9.285 -7.382 12.080 1.00 0.00 C \r\n< HETATM 1834 C9 LG1 q 1 -14.399 -11.336 9.710 1.00 0.00 C \r\n< HETATM 1835 C10 LG1 q 1 -8.090 -5.357 14.925 1.00 0.00 C \r\n< HETATM 1836 C11 LG1 q 1 -7.170 -4.463 15.424 1.00 0.00 C \r\n< HETATM 1837 O3 LG1 q 1 -14.611 -10.145 9.659 1.00 0.00 O \r\n< HETATM 1838 C12 LG1 q 1 -6.518 -3.938 13.217 1.00 0.00 C \r\n< HETATM 1839 C13 LG1 q 1 -8.229 -7.461 11.015 1.00 0.00 C \r\n< HETATM 1840 C14 LG1 q 1 -6.396 -3.738 14.560 1.00 0.00 C \r\n< HETATM 1841 C15 LG1 q 1 -10.405 -8.276 12.038 1.00 0.00 C \r\n< HETATM 1842 H13 LG1 q 1 -15.765 -11.914 8.746 1.00 0.00 H \r\n< HETATM 1843 H1 LG1 q 1 -12.975 -12.754 10.034 1.00 0.00 H \r\n< HETATM 1844 H2 LG1 q 1 -13.489 -12.098 11.364 1.00 0.00 H \r\n< HETATM 1845 H3 LG1 q 1 -7.495 -4.959 11.803 1.00 0.00 H \r\n< HETATM 1846 H4 LG1 q 1 -9.961 -6.619 13.707 1.00 0.00 H \r\n< HETATM 1847 H5 LG1 q 1 -8.632 -5.824 15.519 1.00 0.00 H \r\n< HETATM 1848 H6 LG1 q 1 -7.074 -4.351 16.341 1.00 0.00 H \r\n< HETATM 1849 H7 LG1 q 1 -5.981 -3.457 12.630 1.00 0.00 H \r\n< HETATM 1850 H8 LG1 q 1 -7.413 -7.074 11.343 1.00 0.00 H \r\n< HETATM 1851 H9 LG1 q 1 -8.077 -8.380 10.782 1.00 0.00 H \r\n< HETATM 1852 H10 LG1 q 1 -8.522 -6.978 10.238 1.00 0.00 H \r\n< HETATM 1853 H11 LG1 q 1 -5.790 -3.113 14.885 1.00 0.00 H \r\n< HETATM 1854 H12 LG1 q 1 -10.998 -8.172 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 1856 S1 LG1 r 1 -7.751 -4.417 -7.768 1.00 0.00 S \r\n< HETATM 1857 S2 LG1 r 1 -8.937 -6.633 -9.333 1.00 0.00 S \r\n< HETATM 1858 N1 LG1 r 1 -9.835 -5.682 -7.003 1.00 0.00 N \r\n< HETATM 1859 O1 LG1 r 1 -12.865 -6.923 -8.279 1.00 0.00 O \r\n< HETATM 1860 C1 LG1 r 1 -8.493 -3.902 -6.266 1.00 0.00 C \r\n< HETATM 1861 O2 LG1 r 1 -10.461 -4.605 -5.091 1.00 0.00 O \r\n< HETATM 1862 C2 LG1 r 1 -8.933 -5.653 -8.036 1.00 0.00 C \r\n< HETATM 1863 C3 LG1 r 1 -10.963 -6.587 -6.993 1.00 0.00 C \r\n< HETATM 1864 C4 LG1 r 1 -5.152 0.488 -4.719 1.00 0.00 C \r\n< HETATM 1865 C5 LG1 r 1 -6.957 -1.227 -4.299 1.00 0.00 C \r\n< HETATM 1866 C6 LG1 r 1 -9.686 -4.716 -6.011 1.00 0.00 C \r\n< HETATM 1867 C7 LG1 r 1 -5.961 -0.251 -3.868 1.00 0.00 C \r\n< HETATM 1868 C8 LG1 r 1 -7.015 -2.054 -5.359 1.00 0.00 C \r\n< HETATM 1869 C9 LG1 r 1 -12.130 -6.008 -7.729 1.00 0.00 C \r\n< HETATM 1870 C10 LG1 r 1 -5.820 -0.028 -2.515 1.00 0.00 C \r\n< HETATM 1871 C11 LG1 r 1 -4.900 0.866 -2.016 1.00 0.00 C \r\n< HETATM 1872 O3 LG1 r 1 -12.342 -4.817 -7.781 1.00 0.00 O \r\n< HETATM 1873 C12 LG1 r 1 -4.248 1.390 -4.223 1.00 0.00 C \r\n< HETATM 1874 C13 LG1 r 1 -5.959 -2.133 -6.425 1.00 0.00 C \r\n< HETATM 1875 C14 LG1 r 1 -4.126 1.590 -2.880 1.00 0.00 C \r\n< HETATM 1876 C15 LG1 r 1 -8.136 -2.948 -5.402 1.00 0.00 C \r\n< HETATM 1877 H13 LG1 r 1 -13.495 -6.586 -8.694 1.00 0.00 H \r\n< HETATM 1878 H1 LG1 r 1 -10.705 -7.426 -7.406 1.00 0.00 H \r\n< HETATM 1879 H2 LG1 r 1 -11.219 -6.770 -6.076 1.00 0.00 H \r\n< HETATM 1880 H3 LG1 r 1 -5.225 0.369 -5.637 1.00 0.00 H \r\n< HETATM 1881 H4 LG1 r 1 -7.691 -1.291 -3.733 1.00 0.00 H \r\n< HETATM 1882 H5 LG1 r 1 -6.363 -0.496 -1.921 1.00 0.00 H \r\n< HETATM 1883 H6 LG1 r 1 -4.804 0.977 -1.099 1.00 0.00 H \r\n< HETATM 1884 H7 LG1 r 1 -3.711 1.872 -4.810 1.00 0.00 H \r\n< HETATM 1885 H8 LG1 r 1 -5.143 -1.746 -6.097 1.00 0.00 H \r\n< HETATM 1886 H9 LG1 r 1 -5.807 -3.051 -6.658 1.00 0.00 H \r\n< HETATM 1887 H10 LG1 r 1 -6.252 -1.650 -7.201 1.00 0.00 H \r\n< HETATM 1888 H11 LG1 r 1 -3.520 2.216 -2.554 1.00 0.00 H \r\n< HETATM 1889 H12 LG1 r 1 -8.728 -2.843 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 1891 S1 LG1 s 1 -10.021 -4.417 9.672 1.00 0.00 S \r\n< HETATM 1892 S2 LG1 s 1 -11.207 -6.633 8.107 1.00 0.00 S \r\n< HETATM 1893 N1 LG1 s 1 -12.105 -5.682 10.437 1.00 0.00 N \r\n< HETATM 1894 O1 LG1 s 1 -15.134 -6.923 9.160 1.00 0.00 O \r\n< HETATM 1895 C1 LG1 s 1 -10.763 -3.902 11.174 1.00 0.00 C \r\n< HETATM 1896 O2 LG1 s 1 -12.730 -4.605 12.349 1.00 0.00 O \r\n< HETATM 1897 C2 LG1 s 1 -11.203 -5.653 9.404 1.00 0.00 C \r\n< HETATM 1898 C3 LG1 s 1 -13.232 -6.587 10.447 1.00 0.00 C \r\n< HETATM 1899 C4 LG1 s 1 -7.422 0.488 12.721 1.00 0.00 C \r\n< HETATM 1900 C5 LG1 s 1 -9.226 -1.227 13.140 1.00 0.00 C \r\n< HETATM 1901 C6 LG1 s 1 -11.956 -4.716 11.428 1.00 0.00 C \r\n< HETATM 1902 C7 LG1 s 1 -8.231 -0.251 13.572 1.00 0.00 C \r\n< HETATM 1903 C8 LG1 s 1 -9.285 -2.054 12.080 1.00 0.00 C \r\n< HETATM 1904 C9 LG1 s 1 -14.399 -6.008 9.710 1.00 0.00 C \r\n< HETATM 1905 C10 LG1 s 1 -8.090 -0.028 14.925 1.00 0.00 C \r\n< HETATM 1906 C11 LG1 s 1 -7.170 0.866 15.424 1.00 0.00 C \r\n< HETATM 1907 O3 LG1 s 1 -14.611 -4.817 9.659 1.00 0.00 O \r\n< HETATM 1908 C12 LG1 s 1 -6.518 1.390 13.217 1.00 0.00 C \r\n< HETATM 1909 C13 LG1 s 1 -8.229 -2.133 11.015 1.00 0.00 C \r\n< HETATM 1910 C14 LG1 s 1 -6.396 1.590 14.560 1.00 0.00 C \r\n< HETATM 1911 C15 LG1 s 1 -10.405 -2.948 12.038 1.00 0.00 C \r\n< HETATM 1912 H13 LG1 s 1 -15.765 -6.586 8.746 1.00 0.00 H \r\n< HETATM 1913 H1 LG1 s 1 -12.975 -7.426 10.034 1.00 0.00 H \r\n< HETATM 1914 H2 LG1 s 1 -13.489 -6.770 11.364 1.00 0.00 H \r\n< HETATM 1915 H3 LG1 s 1 -7.495 0.369 11.803 1.00 0.00 H \r\n< HETATM 1916 H4 LG1 s 1 -9.961 -1.291 13.707 1.00 0.00 H \r\n< HETATM 1917 H5 LG1 s 1 -8.632 -0.496 15.519 1.00 0.00 H \r\n< HETATM 1918 H6 LG1 s 1 -7.074 0.977 16.341 1.00 0.00 H \r\n< HETATM 1919 H7 LG1 s 1 -5.981 1.872 12.630 1.00 0.00 H \r\n< HETATM 1920 H8 LG1 s 1 -7.413 -1.746 11.343 1.00 0.00 H \r\n< HETATM 1921 H9 LG1 s 1 -8.077 -3.051 10.782 1.00 0.00 H \r\n< HETATM 1922 H10 LG1 s 1 -8.522 -1.650 10.238 1.00 0.00 H \r\n< HETATM 1923 H11 LG1 s 1 -5.790 2.216 14.885 1.00 0.00 H \r\n< HETATM 1924 H12 LG1 s 1 -10.998 -2.843 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 1926 S1 LG1 t 1 -7.751 0.911 -7.768 1.00 0.00 S \r\n< HETATM 1927 S2 LG1 t 1 -8.937 -1.305 -9.333 1.00 0.00 S \r\n< HETATM 1928 N1 LG1 t 1 -9.835 -0.353 -7.003 1.00 0.00 N \r\n< HETATM 1929 O1 LG1 t 1 -12.865 -1.595 -8.279 1.00 0.00 O \r\n< HETATM 1930 C1 LG1 t 1 -8.493 1.426 -6.266 1.00 0.00 C \r\n< HETATM 1931 O2 LG1 t 1 -10.461 0.724 -5.091 1.00 0.00 O \r\n< HETATM 1932 C2 LG1 t 1 -8.933 -0.325 -8.036 1.00 0.00 C \r\n< HETATM 1933 C3 LG1 t 1 -10.963 -1.259 -6.993 1.00 0.00 C \r\n< HETATM 1934 C4 LG1 t 1 -5.152 5.816 -4.719 1.00 0.00 C \r\n< HETATM 1935 C5 LG1 t 1 -6.957 4.101 -4.299 1.00 0.00 C \r\n< HETATM 1936 C6 LG1 t 1 -9.686 0.612 -6.011 1.00 0.00 C \r\n< HETATM 1937 C7 LG1 t 1 -5.961 5.077 -3.868 1.00 0.00 C \r\n< HETATM 1938 C8 LG1 t 1 -7.015 3.274 -5.359 1.00 0.00 C \r\n< HETATM 1939 C9 LG1 t 1 -12.130 -0.680 -7.729 1.00 0.00 C \r\n< HETATM 1940 C10 LG1 t 1 -5.820 5.300 -2.515 1.00 0.00 C \r\n< HETATM 1941 C11 LG1 t 1 -4.900 6.194 -2.016 1.00 0.00 C \r\n< HETATM 1942 O3 LG1 t 1 -12.342 0.512 -7.781 1.00 0.00 O \r\n< HETATM 1943 C12 LG1 t 1 -4.248 6.719 -4.223 1.00 0.00 C \r\n< HETATM 1944 C13 LG1 t 1 -5.959 3.195 -6.425 1.00 0.00 C \r\n< HETATM 1945 C14 LG1 t 1 -4.126 6.918 -2.880 1.00 0.00 C \r\n< HETATM 1946 C15 LG1 t 1 -8.136 2.380 -5.402 1.00 0.00 C \r\n< HETATM 1947 H13 LG1 t 1 -13.495 -1.258 -8.694 1.00 0.00 H \r\n< HETATM 1948 H1 LG1 t 1 -10.705 -2.097 -7.406 1.00 0.00 H \r\n< HETATM 1949 H2 LG1 t 1 -11.219 -1.442 -6.076 1.00 0.00 H \r\n< HETATM 1950 H3 LG1 t 1 -5.225 5.697 -5.637 1.00 0.00 H \r\n< HETATM 1951 H4 LG1 t 1 -7.691 4.038 -3.733 1.00 0.00 H \r\n< HETATM 1952 H5 LG1 t 1 -6.363 4.832 -1.921 1.00 0.00 H \r\n< HETATM 1953 H6 LG1 t 1 -4.804 6.305 -1.099 1.00 0.00 H \r\n< HETATM 1954 H7 LG1 t 1 -3.711 7.200 -4.810 1.00 0.00 H \r\n< HETATM 1955 H8 LG1 t 1 -5.143 3.582 -6.097 1.00 0.00 H \r\n< HETATM 1956 H9 LG1 t 1 -5.807 2.277 -6.658 1.00 0.00 H \r\n< HETATM 1957 H10 LG1 t 1 -6.252 3.679 -7.201 1.00 0.00 H \r\n< HETATM 1958 H11 LG1 t 1 -3.520 7.544 -2.554 1.00 0.00 H \r\n< HETATM 1959 H12 LG1 t 1 -8.728 2.485 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 1961 S1 LG1 u 1 -10.021 0.911 9.672 1.00 0.00 S \r\n< HETATM 1962 S2 LG1 u 1 -11.207 -1.305 8.107 1.00 0.00 S \r\n< HETATM 1963 N1 LG1 u 1 -12.105 -0.353 10.437 1.00 0.00 N \r\n< HETATM 1964 O1 LG1 u 1 -15.134 -1.595 9.160 1.00 0.00 O \r\n< HETATM 1965 C1 LG1 u 1 -10.763 1.426 11.174 1.00 0.00 C \r\n< HETATM 1966 O2 LG1 u 1 -12.730 0.724 12.349 1.00 0.00 O \r\n< HETATM 1967 C2 LG1 u 1 -11.203 -0.325 9.404 1.00 0.00 C \r\n< HETATM 1968 C3 LG1 u 1 -13.232 -1.259 10.447 1.00 0.00 C \r\n< HETATM 1969 C4 LG1 u 1 -7.422 5.816 12.721 1.00 0.00 C \r\n< HETATM 1970 C5 LG1 u 1 -9.226 4.101 13.140 1.00 0.00 C \r\n< HETATM 1971 C6 LG1 u 1 -11.956 0.612 11.428 1.00 0.00 C \r\n< HETATM 1972 C7 LG1 u 1 -8.231 5.077 13.572 1.00 0.00 C \r\n< HETATM 1973 C8 LG1 u 1 -9.285 3.274 12.080 1.00 0.00 C \r\n< HETATM 1974 C9 LG1 u 1 -14.399 -0.680 9.710 1.00 0.00 C \r\n< HETATM 1975 C10 LG1 u 1 -8.090 5.300 14.925 1.00 0.00 C \r\n< HETATM 1976 C11 LG1 u 1 -7.170 6.194 15.424 1.00 0.00 C \r\n< HETATM 1977 O3 LG1 u 1 -14.611 0.512 9.659 1.00 0.00 O \r\n< HETATM 1978 C12 LG1 u 1 -6.518 6.719 13.217 1.00 0.00 C \r\n< HETATM 1979 C13 LG1 u 1 -8.229 3.195 11.015 1.00 0.00 C \r\n< HETATM 1980 C14 LG1 u 1 -6.396 6.918 14.560 1.00 0.00 C \r\n< HETATM 1981 C15 LG1 u 1 -10.405 2.380 12.038 1.00 0.00 C \r\n< HETATM 1982 H13 LG1 u 1 -15.765 -1.258 8.746 1.00 0.00 H \r\n< HETATM 1983 H1 LG1 u 1 -12.975 -2.097 10.034 1.00 0.00 H \r\n< HETATM 1984 H2 LG1 u 1 -13.489 -1.442 11.364 1.00 0.00 H \r\n< HETATM 1985 H3 LG1 u 1 -7.495 5.697 11.803 1.00 0.00 H \r\n< HETATM 1986 H4 LG1 u 1 -9.961 4.038 13.707 1.00 0.00 H \r\n< HETATM 1987 H5 LG1 u 1 -8.632 4.832 15.519 1.00 0.00 H \r\n< HETATM 1988 H6 LG1 u 1 -7.074 6.305 16.341 1.00 0.00 H \r\n< HETATM 1989 H7 LG1 u 1 -5.981 7.200 12.630 1.00 0.00 H \r\n< HETATM 1990 H8 LG1 u 1 -7.413 3.582 11.343 1.00 0.00 H \r\n< HETATM 1991 H9 LG1 u 1 -8.077 2.277 10.782 1.00 0.00 H \r\n< HETATM 1992 H10 LG1 u 1 -8.522 3.679 10.238 1.00 0.00 H \r\n< HETATM 1993 H11 LG1 u 1 -5.790 7.544 14.885 1.00 0.00 H \r\n< HETATM 1994 H12 LG1 u 1 -10.998 2.485 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 1996 S1 LG1 v 1 -7.751 6.239 -7.768 1.00 0.00 S \r\n< HETATM 1997 S2 LG1 v 1 -8.937 4.023 -9.333 1.00 0.00 S \r\n< HETATM 1998 N1 LG1 v 1 -9.835 4.975 -7.003 1.00 0.00 N \r\n< HETATM 1999 O1 LG1 v 1 -12.865 3.733 -8.279 1.00 0.00 O \r\n< HETATM 2000 C1 LG1 v 1 -8.493 6.755 -6.266 1.00 0.00 C \r\n< HETATM 2001 O2 LG1 v 1 -10.461 6.052 -5.091 1.00 0.00 O \r\n< HETATM 2002 C2 LG1 v 1 -8.933 5.003 -8.036 1.00 0.00 C \r\n< HETATM 2003 C3 LG1 v 1 -10.963 4.069 -6.993 1.00 0.00 C \r\n< HETATM 2004 C4 LG1 v 1 -5.152 11.145 -4.719 1.00 0.00 C \r\n< HETATM 2005 C5 LG1 v 1 -6.957 9.429 -4.299 1.00 0.00 C \r\n< HETATM 2006 C6 LG1 v 1 -9.686 5.940 -6.011 1.00 0.00 C \r\n< HETATM 2007 C7 LG1 v 1 -5.961 10.406 -3.868 1.00 0.00 C \r\n< HETATM 2008 C8 LG1 v 1 -7.015 8.603 -5.359 1.00 0.00 C \r\n< HETATM 2009 C9 LG1 v 1 -12.130 4.649 -7.729 1.00 0.00 C \r\n< HETATM 2010 C10 LG1 v 1 -5.820 10.628 -2.515 1.00 0.00 C \r\n< HETATM 2011 C11 LG1 v 1 -4.900 11.522 -2.016 1.00 0.00 C \r\n< HETATM 2012 O3 LG1 v 1 -12.342 5.840 -7.781 1.00 0.00 O \r\n< HETATM 2013 C12 LG1 v 1 -4.248 12.047 -4.223 1.00 0.00 C \r\n< HETATM 2014 C13 LG1 v 1 -5.959 8.524 -6.425 1.00 0.00 C \r\n< HETATM 2015 C14 LG1 v 1 -4.126 12.247 -2.880 1.00 0.00 C \r\n< HETATM 2016 C15 LG1 v 1 -8.136 7.708 -5.402 1.00 0.00 C \r\n< HETATM 2017 H13 LG1 v 1 -13.495 4.071 -8.694 1.00 0.00 H \r\n< HETATM 2018 H1 LG1 v 1 -10.705 3.231 -7.406 1.00 0.00 H \r\n< HETATM 2019 H2 LG1 v 1 -11.219 3.886 -6.076 1.00 0.00 H \r\n< HETATM 2020 H3 LG1 v 1 -5.225 11.026 -5.637 1.00 0.00 H \r\n< HETATM 2021 H4 LG1 v 1 -7.691 9.366 -3.733 1.00 0.00 H \r\n< HETATM 2022 H5 LG1 v 1 -6.363 10.161 -1.921 1.00 0.00 H \r\n< HETATM 2023 H6 LG1 v 1 -4.804 11.634 -1.099 1.00 0.00 H \r\n< HETATM 2024 H7 LG1 v 1 -3.711 12.528 -4.810 1.00 0.00 H \r\n< HETATM 2025 H8 LG1 v 1 -5.143 8.910 -6.097 1.00 0.00 H \r\n< HETATM 2026 H9 LG1 v 1 -5.807 7.605 -6.658 1.00 0.00 H \r\n< HETATM 2027 H10 LG1 v 1 -6.252 9.007 -7.201 1.00 0.00 H \r\n< HETATM 2028 H11 LG1 v 1 -3.520 12.872 -2.554 1.00 0.00 H \r\n< HETATM 2029 H12 LG1 v 1 -8.728 7.813 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 2031 S1 LG1 w 1 -10.021 6.239 9.672 1.00 0.00 S \r\n< HETATM 2032 S2 LG1 w 1 -11.207 4.023 8.107 1.00 0.00 S \r\n< HETATM 2033 N1 LG1 w 1 -12.105 4.975 10.437 1.00 0.00 N \r\n< HETATM 2034 O1 LG1 w 1 -15.134 3.733 9.160 1.00 0.00 O \r\n< HETATM 2035 C1 LG1 w 1 -10.763 6.755 11.174 1.00 0.00 C \r\n< HETATM 2036 O2 LG1 w 1 -12.730 6.052 12.349 1.00 0.00 O \r\n< HETATM 2037 C2 LG1 w 1 -11.203 5.003 9.404 1.00 0.00 C \r\n< HETATM 2038 C3 LG1 w 1 -13.232 4.069 10.447 1.00 0.00 C \r\n< HETATM 2039 C4 LG1 w 1 -7.422 11.145 12.721 1.00 0.00 C \r\n< HETATM 2040 C5 LG1 w 1 -9.226 9.429 13.140 1.00 0.00 C \r\n< HETATM 2041 C6 LG1 w 1 -11.956 5.940 11.428 1.00 0.00 C \r\n< HETATM 2042 C7 LG1 w 1 -8.231 10.406 13.572 1.00 0.00 C \r\n< HETATM 2043 C8 LG1 w 1 -9.285 8.603 12.080 1.00 0.00 C \r\n< HETATM 2044 C9 LG1 w 1 -14.399 4.649 9.710 1.00 0.00 C \r\n< HETATM 2045 C10 LG1 w 1 -8.090 10.628 14.925 1.00 0.00 C \r\n< HETATM 2046 C11 LG1 w 1 -7.170 11.522 15.424 1.00 0.00 C \r\n< HETATM 2047 O3 LG1 w 1 -14.611 5.840 9.659 1.00 0.00 O \r\n< HETATM 2048 C12 LG1 w 1 -6.518 12.047 13.217 1.00 0.00 C \r\n< HETATM 2049 C13 LG1 w 1 -8.229 8.524 11.015 1.00 0.00 C \r\n< HETATM 2050 C14 LG1 w 1 -6.396 12.247 14.560 1.00 0.00 C \r\n< HETATM 2051 C15 LG1 w 1 -10.405 7.708 12.038 1.00 0.00 C \r\n< HETATM 2052 H13 LG1 w 1 -15.765 4.071 8.746 1.00 0.00 H \r\n< HETATM 2053 H1 LG1 w 1 -12.975 3.231 10.034 1.00 0.00 H \r\n< HETATM 2054 H2 LG1 w 1 -13.489 3.886 11.364 1.00 0.00 H \r\n< HETATM 2055 H3 LG1 w 1 -7.495 11.026 11.803 1.00 0.00 H \r\n< HETATM 2056 H4 LG1 w 1 -9.961 9.366 13.707 1.00 0.00 H \r\n< HETATM 2057 H5 LG1 w 1 -8.632 10.161 15.519 1.00 0.00 H \r\n< HETATM 2058 H6 LG1 w 1 -7.074 11.634 16.341 1.00 0.00 H \r\n< HETATM 2059 H7 LG1 w 1 -5.981 12.528 12.630 1.00 0.00 H \r\n< HETATM 2060 H8 LG1 w 1 -7.413 8.910 11.343 1.00 0.00 H \r\n< HETATM 2061 H9 LG1 w 1 -8.077 7.605 10.782 1.00 0.00 H \r\n< HETATM 2062 H10 LG1 w 1 -8.522 9.007 10.238 1.00 0.00 H \r\n< HETATM 2063 H11 LG1 w 1 -5.790 12.872 14.885 1.00 0.00 H \r\n< HETATM 2064 H12 LG1 w 1 -10.998 7.813 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 2066 S1 LG1 x 1 -7.751 11.568 -7.768 1.00 0.00 S \r\n< HETATM 2067 S2 LG1 x 1 -8.937 9.352 -9.333 1.00 0.00 S \r\n< HETATM 2068 N1 LG1 x 1 -9.835 10.303 -7.003 1.00 0.00 N \r\n< HETATM 2069 O1 LG1 x 1 -12.865 9.061 -8.279 1.00 0.00 O \r\n< HETATM 2070 C1 LG1 x 1 -8.493 12.083 -6.266 1.00 0.00 C \r\n< HETATM 2071 O2 LG1 x 1 -10.461 11.380 -5.091 1.00 0.00 O \r\n< HETATM 2072 C2 LG1 x 1 -8.933 10.332 -8.036 1.00 0.00 C \r\n< HETATM 2073 C3 LG1 x 1 -10.963 9.398 -6.993 1.00 0.00 C \r\n< HETATM 2074 C4 LG1 x 1 -5.152 16.473 -4.719 1.00 0.00 C \r\n< HETATM 2075 C5 LG1 x 1 -6.957 14.757 -4.299 1.00 0.00 C \r\n< HETATM 2076 C6 LG1 x 1 -9.686 11.269 -6.011 1.00 0.00 C \r\n< HETATM 2077 C7 LG1 x 1 -5.961 15.734 -3.868 1.00 0.00 C \r\n< HETATM 2078 C8 LG1 x 1 -7.015 13.931 -5.359 1.00 0.00 C \r\n< HETATM 2079 C9 LG1 x 1 -12.130 9.977 -7.729 1.00 0.00 C \r\n< HETATM 2080 C10 LG1 x 1 -5.820 15.956 -2.515 1.00 0.00 C \r\n< HETATM 2081 C11 LG1 x 1 -4.900 16.850 -2.016 1.00 0.00 C \r\n< HETATM 2082 O3 LG1 x 1 -12.342 11.168 -7.781 1.00 0.00 O \r\n< HETATM 2083 C12 LG1 x 1 -4.248 17.375 -4.223 1.00 0.00 C \r\n< HETATM 2084 C13 LG1 x 1 -5.959 13.852 -6.425 1.00 0.00 C \r\n< HETATM 2085 C14 LG1 x 1 -4.126 17.575 -2.880 1.00 0.00 C \r\n< HETATM 2086 C15 LG1 x 1 -8.136 13.037 -5.402 1.00 0.00 C \r\n< HETATM 2087 H13 LG1 x 1 -13.495 9.399 -8.694 1.00 0.00 H \r\n< HETATM 2088 H1 LG1 x 1 -10.705 8.559 -7.406 1.00 0.00 H \r\n< HETATM 2089 H2 LG1 x 1 -11.219 9.215 -6.076 1.00 0.00 H \r\n< HETATM 2090 H3 LG1 x 1 -5.225 16.354 -5.637 1.00 0.00 H \r\n< HETATM 2091 H4 LG1 x 1 -7.691 14.694 -3.733 1.00 0.00 H \r\n< HETATM 2092 H5 LG1 x 1 -6.363 15.489 -1.921 1.00 0.00 H \r\n< HETATM 2093 H6 LG1 x 1 -4.804 16.962 -1.099 1.00 0.00 H \r\n< HETATM 2094 H7 LG1 x 1 -3.711 17.857 -4.810 1.00 0.00 H \r\n< HETATM 2095 H8 LG1 x 1 -5.143 14.239 -6.097 1.00 0.00 H \r\n< HETATM 2096 H9 LG1 x 1 -5.807 12.933 -6.658 1.00 0.00 H \r\n< HETATM 2097 H10 LG1 x 1 -6.252 14.335 -7.201 1.00 0.00 H \r\n< HETATM 2098 H11 LG1 x 1 -3.520 18.200 -2.554 1.00 0.00 H \r\n< HETATM 2099 H12 LG1 x 1 -8.728 13.141 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 2101 S1 LG1 y 1 -10.021 11.568 9.672 1.00 0.00 S \r\n< HETATM 2102 S2 LG1 y 1 -11.207 9.352 8.107 1.00 0.00 S \r\n< HETATM 2103 N1 LG1 y 1 -12.105 10.303 10.437 1.00 0.00 N \r\n< HETATM 2104 O1 LG1 y 1 -15.134 9.061 9.160 1.00 0.00 O \r\n< HETATM 2105 C1 LG1 y 1 -10.763 12.083 11.174 1.00 0.00 C \r\n< HETATM 2106 O2 LG1 y 1 -12.730 11.380 12.349 1.00 0.00 O \r\n< HETATM 2107 C2 LG1 y 1 -11.203 10.332 9.404 1.00 0.00 C \r\n< HETATM 2108 C3 LG1 y 1 -13.232 9.398 10.447 1.00 0.00 C \r\n< HETATM 2109 C4 LG1 y 1 -7.422 16.473 12.721 1.00 0.00 C \r\n< HETATM 2110 C5 LG1 y 1 -9.226 14.757 13.140 1.00 0.00 C \r\n< HETATM 2111 C6 LG1 y 1 -11.956 11.269 11.428 1.00 0.00 C \r\n< HETATM 2112 C7 LG1 y 1 -8.231 15.734 13.572 1.00 0.00 C \r\n< HETATM 2113 C8 LG1 y 1 -9.285 13.931 12.080 1.00 0.00 C \r\n< HETATM 2114 C9 LG1 y 1 -14.399 9.977 9.710 1.00 0.00 C \r\n< HETATM 2115 C10 LG1 y 1 -8.090 15.956 14.925 1.00 0.00 C \r\n< HETATM 2116 C11 LG1 y 1 -7.170 16.850 15.424 1.00 0.00 C \r\n< HETATM 2117 O3 LG1 y 1 -14.611 11.168 9.659 1.00 0.00 O \r\n< HETATM 2118 C12 LG1 y 1 -6.518 17.375 13.217 1.00 0.00 C \r\n< HETATM 2119 C13 LG1 y 1 -8.229 13.852 11.015 1.00 0.00 C \r\n< HETATM 2120 C14 LG1 y 1 -6.396 17.575 14.560 1.00 0.00 C \r\n< HETATM 2121 C15 LG1 y 1 -10.405 13.037 12.038 1.00 0.00 C \r\n< HETATM 2122 H13 LG1 y 1 -15.765 9.399 8.746 1.00 0.00 H \r\n< HETATM 2123 H1 LG1 y 1 -12.975 8.559 10.034 1.00 0.00 H \r\n< HETATM 2124 H2 LG1 y 1 -13.489 9.215 11.364 1.00 0.00 H \r\n< HETATM 2125 H3 LG1 y 1 -7.495 16.354 11.803 1.00 0.00 H \r\n< HETATM 2126 H4 LG1 y 1 -9.961 14.694 13.707 1.00 0.00 H \r\n< HETATM 2127 H5 LG1 y 1 -8.632 15.489 15.519 1.00 0.00 H \r\n< HETATM 2128 H6 LG1 y 1 -7.074 16.962 16.341 1.00 0.00 H \r\n< HETATM 2129 H7 LG1 y 1 -5.981 17.857 12.630 1.00 0.00 H \r\n< HETATM 2130 H8 LG1 y 1 -7.413 14.239 11.343 1.00 0.00 H \r\n< HETATM 2131 H9 LG1 y 1 -8.077 12.933 10.782 1.00 0.00 H \r\n< HETATM 2132 H10 LG1 y 1 -8.522 14.335 10.238 1.00 0.00 H \r\n< HETATM 2133 H11 LG1 y 1 -5.790 18.200 14.885 1.00 0.00 H \r\n< HETATM 2134 H12 LG1 y 1 -10.998 13.141 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 2136 S1 LG1 z 1 4.742 -9.745 9.672 1.00 0.00 S \r\n< HETATM 2137 S2 LG1 z 1 3.556 -11.962 8.107 1.00 0.00 S \r\n< HETATM 2138 N1 LG1 z 1 2.657 -11.010 10.437 1.00 0.00 N \r\n< HETATM 2139 O1 LG1 z 1 -0.372 -12.252 9.160 1.00 0.00 O \r\n< HETATM 2140 C1 LG1 z 1 4.000 -9.230 11.174 1.00 0.00 C \r\n< HETATM 2141 O2 LG1 z 1 2.032 -9.933 12.349 1.00 0.00 O \r\n< HETATM 2142 C2 LG1 z 1 3.559 -10.981 9.404 1.00 0.00 C \r\n< HETATM 2143 C3 LG1 z 1 1.530 -11.915 10.447 1.00 0.00 C \r\n< HETATM 2144 C4 LG1 z 1 7.340 -4.840 12.721 1.00 0.00 C \r\n< HETATM 2145 C5 LG1 z 1 5.536 -6.556 13.140 1.00 0.00 C \r\n< HETATM 2146 C6 LG1 z 1 2.806 -10.044 11.428 1.00 0.00 C \r\n< HETATM 2147 C7 LG1 z 1 6.531 -5.579 13.572 1.00 0.00 C \r\n< HETATM 2148 C8 LG1 z 1 5.477 -7.382 12.080 1.00 0.00 C \r\n< HETATM 2149 C9 LG1 z 1 0.363 -11.336 9.710 1.00 0.00 C \r\n< HETATM 2150 C10 LG1 z 1 6.673 -5.357 14.925 1.00 0.00 C \r\n< HETATM 2151 C11 LG1 z 1 7.592 -4.463 15.424 1.00 0.00 C \r\n< HETATM 2152 O3 LG1 z 1 0.151 -10.145 9.659 1.00 0.00 O \r\n< HETATM 2153 C12 LG1 z 1 8.244 -3.938 13.217 1.00 0.00 C \r\n< HETATM 2154 C13 LG1 z 1 6.533 -7.461 11.015 1.00 0.00 C \r\n< HETATM 2155 C14 LG1 z 1 8.366 -3.738 14.560 1.00 0.00 C \r\n< HETATM 2156 C15 LG1 z 1 4.357 -8.276 12.038 1.00 0.00 C \r\n< HETATM 2157 H13 LG1 z 1 -1.003 -11.914 8.746 1.00 0.00 H \r\n< HETATM 2158 H1 LG1 z 1 1.787 -12.754 10.034 1.00 0.00 H \r\n< HETATM 2159 H2 LG1 z 1 1.273 -12.098 11.364 1.00 0.00 H \r\n< HETATM 2160 H3 LG1 z 1 7.267 -4.959 11.803 1.00 0.00 H \r\n< HETATM 2161 H4 LG1 z 1 4.801 -6.619 13.707 1.00 0.00 H \r\n< HETATM 2162 H5 LG1 z 1 6.130 -5.824 15.519 1.00 0.00 H \r\n< HETATM 2163 H6 LG1 z 1 7.688 -4.351 16.341 1.00 0.00 H \r\n< HETATM 2164 H7 LG1 z 1 8.781 -3.457 12.630 1.00 0.00 H \r\n< HETATM 2165 H8 LG1 z 1 7.349 -7.074 11.343 1.00 0.00 H \r\n< HETATM 2166 H9 LG1 z 1 6.685 -8.380 10.782 1.00 0.00 H \r\n< HETATM 2167 H10 LG1 z 1 6.240 -6.978 10.238 1.00 0.00 H \r\n< HETATM 2168 H11 LG1 z 1 8.972 -3.113 14.885 1.00 0.00 H \r\n< HETATM 2169 H12 LG1 z 1 3.764 -8.172 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 2171 S1 LG1 ! 1 7.011 -4.417 -7.768 1.00 0.00 S \r\n< HETATM 2172 S2 LG1 ! 1 5.825 -6.633 -9.333 1.00 0.00 S \r\n< HETATM 2173 N1 LG1 ! 1 4.927 -5.682 -7.003 1.00 0.00 N \r\n< HETATM 2174 O1 LG1 ! 1 1.898 -6.923 -8.279 1.00 0.00 O \r\n< HETATM 2175 C1 LG1 ! 1 6.269 -3.902 -6.266 1.00 0.00 C \r\n< HETATM 2176 O2 LG1 ! 1 4.301 -4.605 -5.091 1.00 0.00 O \r\n< HETATM 2177 C2 LG1 ! 1 5.829 -5.653 -8.036 1.00 0.00 C \r\n< HETATM 2178 C3 LG1 ! 1 3.800 -6.587 -6.993 1.00 0.00 C \r\n< HETATM 2179 C4 LG1 ! 1 9.610 0.488 -4.719 1.00 0.00 C \r\n< HETATM 2180 C5 LG1 ! 1 7.806 -1.227 -4.299 1.00 0.00 C \r\n< HETATM 2181 C6 LG1 ! 1 5.076 -4.716 -6.011 1.00 0.00 C \r\n< HETATM 2182 C7 LG1 ! 1 8.801 -0.251 -3.868 1.00 0.00 C \r\n< HETATM 2183 C8 LG1 ! 1 7.747 -2.054 -5.359 1.00 0.00 C \r\n< HETATM 2184 C9 LG1 ! 1 2.633 -6.008 -7.729 1.00 0.00 C \r\n< HETATM 2185 C10 LG1 ! 1 8.942 -0.028 -2.515 1.00 0.00 C \r\n< HETATM 2186 C11 LG1 ! 1 9.862 0.866 -2.016 1.00 0.00 C \r\n< HETATM 2187 O3 LG1 ! 1 2.421 -4.817 -7.781 1.00 0.00 O \r\n< HETATM 2188 C12 LG1 ! 1 10.514 1.390 -4.223 1.00 0.00 C \r\n< HETATM 2189 C13 LG1 ! 1 8.803 -2.133 -6.425 1.00 0.00 C \r\n< HETATM 2190 C14 LG1 ! 1 10.636 1.590 -2.880 1.00 0.00 C \r\n< HETATM 2191 C15 LG1 ! 1 6.626 -2.948 -5.402 1.00 0.00 C \r\n< HETATM 2192 H13 LG1 ! 1 1.267 -6.586 -8.694 1.00 0.00 H \r\n< HETATM 2193 H1 LG1 ! 1 4.057 -7.426 -7.406 1.00 0.00 H \r\n< HETATM 2194 H2 LG1 ! 1 3.543 -6.770 -6.076 1.00 0.00 H \r\n< HETATM 2195 H3 LG1 ! 1 9.537 0.369 -5.637 1.00 0.00 H \r\n< HETATM 2196 H4 LG1 ! 1 7.071 -1.291 -3.733 1.00 0.00 H \r\n< HETATM 2197 H5 LG1 ! 1 8.400 -0.496 -1.921 1.00 0.00 H \r\n< HETATM 2198 H6 LG1 ! 1 9.958 0.977 -1.099 1.00 0.00 H \r\n< HETATM 2199 H7 LG1 ! 1 11.051 1.872 -4.810 1.00 0.00 H \r\n< HETATM 2200 H8 LG1 ! 1 9.619 -1.746 -6.097 1.00 0.00 H \r\n< HETATM 2201 H9 LG1 ! 1 8.955 -3.051 -6.658 1.00 0.00 H \r\n< HETATM 2202 H10 LG1 ! 1 8.510 -1.650 -7.201 1.00 0.00 H \r\n< HETATM 2203 H11 LG1 ! 1 11.242 2.216 -2.554 1.00 0.00 H \r\n< HETATM 2204 H12 LG1 ! 1 6.034 -2.843 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 2206 S1 LG1 @ 1 4.742 -4.417 9.672 1.00 0.00 S \r\n< HETATM 2207 S2 LG1 @ 1 3.556 -6.633 8.107 1.00 0.00 S \r\n< HETATM 2208 N1 LG1 @ 1 2.657 -5.682 10.437 1.00 0.00 N \r\n< HETATM 2209 O1 LG1 @ 1 -0.372 -6.923 9.160 1.00 0.00 O \r\n< HETATM 2210 C1 LG1 @ 1 4.000 -3.902 11.174 1.00 0.00 C \r\n< HETATM 2211 O2 LG1 @ 1 2.032 -4.605 12.349 1.00 0.00 O \r\n< HETATM 2212 C2 LG1 @ 1 3.559 -5.653 9.404 1.00 0.00 C \r\n< HETATM 2213 C3 LG1 @ 1 1.530 -6.587 10.447 1.00 0.00 C \r\n< HETATM 2214 C4 LG1 @ 1 7.340 0.488 12.721 1.00 0.00 C \r\n< HETATM 2215 C5 LG1 @ 1 5.536 -1.227 13.140 1.00 0.00 C \r\n< HETATM 2216 C6 LG1 @ 1 2.806 -4.716 11.428 1.00 0.00 C \r\n< HETATM 2217 C7 LG1 @ 1 6.531 -0.251 13.572 1.00 0.00 C \r\n< HETATM 2218 C8 LG1 @ 1 5.477 -2.054 12.080 1.00 0.00 C \r\n< HETATM 2219 C9 LG1 @ 1 0.363 -6.008 9.710 1.00 0.00 C \r\n< HETATM 2220 C10 LG1 @ 1 6.673 -0.028 14.925 1.00 0.00 C \r\n< HETATM 2221 C11 LG1 @ 1 7.592 0.866 15.424 1.00 0.00 C \r\n< HETATM 2222 O3 LG1 @ 1 0.151 -4.817 9.659 1.00 0.00 O \r\n< HETATM 2223 C12 LG1 @ 1 8.244 1.390 13.217 1.00 0.00 C \r\n< HETATM 2224 C13 LG1 @ 1 6.533 -2.133 11.015 1.00 0.00 C \r\n< HETATM 2225 C14 LG1 @ 1 8.366 1.590 14.560 1.00 0.00 C \r\n< HETATM 2226 C15 LG1 @ 1 4.357 -2.948 12.038 1.00 0.00 C \r\n< HETATM 2227 H13 LG1 @ 1 -1.003 -6.586 8.746 1.00 0.00 H \r\n< HETATM 2228 H1 LG1 @ 1 1.787 -7.426 10.034 1.00 0.00 H \r\n< HETATM 2229 H2 LG1 @ 1 1.273 -6.770 11.364 1.00 0.00 H \r\n< HETATM 2230 H3 LG1 @ 1 7.267 0.369 11.803 1.00 0.00 H \r\n< HETATM 2231 H4 LG1 @ 1 4.801 -1.291 13.707 1.00 0.00 H \r\n< HETATM 2232 H5 LG1 @ 1 6.130 -0.496 15.519 1.00 0.00 H \r\n< HETATM 2233 H6 LG1 @ 1 7.688 0.977 16.341 1.00 0.00 H \r\n< HETATM 2234 H7 LG1 @ 1 8.781 1.872 12.630 1.00 0.00 H \r\n< HETATM 2235 H8 LG1 @ 1 7.349 -1.746 11.343 1.00 0.00 H \r\n< HETATM 2236 H9 LG1 @ 1 6.685 -3.051 10.782 1.00 0.00 H \r\n< HETATM 2237 H10 LG1 @ 1 6.240 -1.650 10.238 1.00 0.00 H \r\n< HETATM 2238 H11 LG1 @ 1 8.972 2.216 14.885 1.00 0.00 H \r\n< HETATM 2239 H12 LG1 @ 1 3.764 -2.843 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 2241 S1 LG1 # 1 7.011 0.911 -7.768 1.00 0.00 S \r\n< HETATM 2242 S2 LG1 # 1 5.825 -1.305 -9.333 1.00 0.00 S \r\n< HETATM 2243 N1 LG1 # 1 4.927 -0.353 -7.003 1.00 0.00 N \r\n< HETATM 2244 O1 LG1 # 1 1.898 -1.595 -8.279 1.00 0.00 O \r\n< HETATM 2245 C1 LG1 # 1 6.269 1.426 -6.266 1.00 0.00 C \r\n< HETATM 2246 O2 LG1 # 1 4.301 0.724 -5.091 1.00 0.00 O \r\n< HETATM 2247 C2 LG1 # 1 5.829 -0.325 -8.036 1.00 0.00 C \r\n< HETATM 2248 C3 LG1 # 1 3.800 -1.259 -6.993 1.00 0.00 C \r\n< HETATM 2249 C4 LG1 # 1 9.610 5.816 -4.719 1.00 0.00 C \r\n< HETATM 2250 C5 LG1 # 1 7.806 4.101 -4.299 1.00 0.00 C \r\n< HETATM 2251 C6 LG1 # 1 5.076 0.612 -6.011 1.00 0.00 C \r\n< HETATM 2252 C7 LG1 # 1 8.801 5.077 -3.868 1.00 0.00 C \r\n< HETATM 2253 C8 LG1 # 1 7.747 3.274 -5.359 1.00 0.00 C \r\n< HETATM 2254 C9 LG1 # 1 2.633 -0.680 -7.729 1.00 0.00 C \r\n< HETATM 2255 C10 LG1 # 1 8.942 5.300 -2.515 1.00 0.00 C \r\n< HETATM 2256 C11 LG1 # 1 9.862 6.194 -2.016 1.00 0.00 C \r\n< HETATM 2257 O3 LG1 # 1 2.421 0.512 -7.781 1.00 0.00 O \r\n< HETATM 2258 C12 LG1 # 1 10.514 6.719 -4.223 1.00 0.00 C \r\n< HETATM 2259 C13 LG1 # 1 8.803 3.195 -6.425 1.00 0.00 C \r\n< HETATM 2260 C14 LG1 # 1 10.636 6.918 -2.880 1.00 0.00 C \r\n< HETATM 2261 C15 LG1 # 1 6.626 2.380 -5.402 1.00 0.00 C \r\n< HETATM 2262 H13 LG1 # 1 1.267 -1.258 -8.694 1.00 0.00 H \r\n< HETATM 2263 H1 LG1 # 1 4.057 -2.097 -7.406 1.00 0.00 H \r\n< HETATM 2264 H2 LG1 # 1 3.543 -1.442 -6.076 1.00 0.00 H \r\n< HETATM 2265 H3 LG1 # 1 9.537 5.697 -5.637 1.00 0.00 H \r\n< HETATM 2266 H4 LG1 # 1 7.071 4.038 -3.733 1.00 0.00 H \r\n< HETATM 2267 H5 LG1 # 1 8.400 4.832 -1.921 1.00 0.00 H \r\n< HETATM 2268 H6 LG1 # 1 9.958 6.305 -1.099 1.00 0.00 H \r\n< HETATM 2269 H7 LG1 # 1 11.051 7.200 -4.810 1.00 0.00 H \r\n< HETATM 2270 H8 LG1 # 1 9.619 3.582 -6.097 1.00 0.00 H \r\n< HETATM 2271 H9 LG1 # 1 8.955 2.277 -6.658 1.00 0.00 H \r\n< HETATM 2272 H10 LG1 # 1 8.510 3.679 -7.201 1.00 0.00 H \r\n< HETATM 2273 H11 LG1 # 1 11.242 7.544 -2.554 1.00 0.00 H \r\n< HETATM 2274 H12 LG1 # 1 6.034 2.485 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 2276 S1 LG1 $ 1 4.742 0.911 9.672 1.00 0.00 S \r\n< HETATM 2277 S2 LG1 $ 1 3.556 -1.305 8.107 1.00 0.00 S \r\n< HETATM 2278 N1 LG1 $ 1 2.657 -0.353 10.437 1.00 0.00 N \r\n< HETATM 2279 O1 LG1 $ 1 -0.372 -1.595 9.160 1.00 0.00 O \r\n< HETATM 2280 C1 LG1 $ 1 4.000 1.426 11.174 1.00 0.00 C \r\n< HETATM 2281 O2 LG1 $ 1 2.032 0.724 12.349 1.00 0.00 O \r\n< HETATM 2282 C2 LG1 $ 1 3.559 -0.325 9.404 1.00 0.00 C \r\n< HETATM 2283 C3 LG1 $ 1 1.530 -1.259 10.447 1.00 0.00 C \r\n< HETATM 2284 C4 LG1 $ 1 7.340 5.816 12.721 1.00 0.00 C \r\n< HETATM 2285 C5 LG1 $ 1 5.536 4.101 13.140 1.00 0.00 C \r\n< HETATM 2286 C6 LG1 $ 1 2.806 0.612 11.428 1.00 0.00 C \r\n< HETATM 2287 C7 LG1 $ 1 6.531 5.077 13.572 1.00 0.00 C \r\n< HETATM 2288 C8 LG1 $ 1 5.477 3.274 12.080 1.00 0.00 C \r\n< HETATM 2289 C9 LG1 $ 1 0.363 -0.680 9.710 1.00 0.00 C \r\n< HETATM 2290 C10 LG1 $ 1 6.673 5.300 14.925 1.00 0.00 C \r\n< HETATM 2291 C11 LG1 $ 1 7.592 6.194 15.424 1.00 0.00 C \r\n< HETATM 2292 O3 LG1 $ 1 0.151 0.512 9.659 1.00 0.00 O \r\n< HETATM 2293 C12 LG1 $ 1 8.244 6.719 13.217 1.00 0.00 C \r\n< HETATM 2294 C13 LG1 $ 1 6.533 3.195 11.015 1.00 0.00 C \r\n< HETATM 2295 C14 LG1 $ 1 8.366 6.918 14.560 1.00 0.00 C \r\n< HETATM 2296 C15 LG1 $ 1 4.357 2.380 12.038 1.00 0.00 C \r\n< HETATM 2297 H13 LG1 $ 1 -1.003 -1.258 8.746 1.00 0.00 H \r\n< HETATM 2298 H1 LG1 $ 1 1.787 -2.097 10.034 1.00 0.00 H \r\n< HETATM 2299 H2 LG1 $ 1 1.273 -1.442 11.364 1.00 0.00 H \r\n< HETATM 2300 H3 LG1 $ 1 7.267 5.697 11.803 1.00 0.00 H \r\n< HETATM 2301 H4 LG1 $ 1 4.801 4.038 13.707 1.00 0.00 H \r\n< HETATM 2302 H5 LG1 $ 1 6.130 4.832 15.519 1.00 0.00 H \r\n< HETATM 2303 H6 LG1 $ 1 7.688 6.305 16.341 1.00 0.00 H \r\n< HETATM 2304 H7 LG1 $ 1 8.781 7.200 12.630 1.00 0.00 H \r\n< HETATM 2305 H8 LG1 $ 1 7.349 3.582 11.343 1.00 0.00 H \r\n< HETATM 2306 H9 LG1 $ 1 6.685 2.277 10.782 1.00 0.00 H \r\n< HETATM 2307 H10 LG1 $ 1 6.240 3.679 10.238 1.00 0.00 H \r\n< HETATM 2308 H11 LG1 $ 1 8.972 7.544 14.885 1.00 0.00 H \r\n< HETATM 2309 H12 LG1 $ 1 3.764 2.485 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 2311 S1 LG1 & 1 7.011 6.239 -7.768 1.00 0.00 S \r\n< HETATM 2312 S2 LG1 & 1 5.825 4.023 -9.333 1.00 0.00 S \r\n< HETATM 2313 N1 LG1 & 1 4.927 4.975 -7.003 1.00 0.00 N \r\n< HETATM 2314 O1 LG1 & 1 1.898 3.733 -8.279 1.00 0.00 O \r\n< HETATM 2315 C1 LG1 & 1 6.269 6.755 -6.266 1.00 0.00 C \r\n< HETATM 2316 O2 LG1 & 1 4.301 6.052 -5.091 1.00 0.00 O \r\n< HETATM 2317 C2 LG1 & 1 5.829 5.003 -8.036 1.00 0.00 C \r\n< HETATM 2318 C3 LG1 & 1 3.800 4.069 -6.993 1.00 0.00 C \r\n< HETATM 2319 C4 LG1 & 1 9.610 11.145 -4.719 1.00 0.00 C \r\n< HETATM 2320 C5 LG1 & 1 7.806 9.429 -4.299 1.00 0.00 C \r\n< HETATM 2321 C6 LG1 & 1 5.076 5.940 -6.011 1.00 0.00 C \r\n< HETATM 2322 C7 LG1 & 1 8.801 10.406 -3.868 1.00 0.00 C \r\n< HETATM 2323 C8 LG1 & 1 7.747 8.603 -5.359 1.00 0.00 C \r\n< HETATM 2324 C9 LG1 & 1 2.633 4.649 -7.729 1.00 0.00 C \r\n< HETATM 2325 C10 LG1 & 1 8.942 10.628 -2.515 1.00 0.00 C \r\n< HETATM 2326 C11 LG1 & 1 9.862 11.522 -2.016 1.00 0.00 C \r\n< HETATM 2327 O3 LG1 & 1 2.421 5.840 -7.781 1.00 0.00 O \r\n< HETATM 2328 C12 LG1 & 1 10.514 12.047 -4.223 1.00 0.00 C \r\n< HETATM 2329 C13 LG1 & 1 8.803 8.524 -6.425 1.00 0.00 C \r\n< HETATM 2330 C14 LG1 & 1 10.636 12.247 -2.880 1.00 0.00 C \r\n< HETATM 2331 C15 LG1 & 1 6.626 7.708 -5.402 1.00 0.00 C \r\n< HETATM 2332 H13 LG1 & 1 1.267 4.071 -8.694 1.00 0.00 H \r\n< HETATM 2333 H1 LG1 & 1 4.057 3.231 -7.406 1.00 0.00 H \r\n< HETATM 2334 H2 LG1 & 1 3.543 3.886 -6.076 1.00 0.00 H \r\n< HETATM 2335 H3 LG1 & 1 9.537 11.026 -5.637 1.00 0.00 H \r\n< HETATM 2336 H4 LG1 & 1 7.071 9.366 -3.733 1.00 0.00 H \r\n< HETATM 2337 H5 LG1 & 1 8.400 10.161 -1.921 1.00 0.00 H \r\n< HETATM 2338 H6 LG1 & 1 9.958 11.634 -1.099 1.00 0.00 H \r\n< HETATM 2339 H7 LG1 & 1 11.051 12.528 -4.810 1.00 0.00 H \r\n< HETATM 2340 H8 LG1 & 1 9.619 8.910 -6.097 1.00 0.00 H \r\n< HETATM 2341 H9 LG1 & 1 8.955 7.605 -6.658 1.00 0.00 H \r\n< HETATM 2342 H10 LG1 & 1 8.510 9.007 -7.201 1.00 0.00 H \r\n< HETATM 2343 H11 LG1 & 1 11.242 12.872 -2.554 1.00 0.00 H \r\n< HETATM 2344 H12 LG1 & 1 6.034 7.813 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 2346 S1 LG1 . 1 4.742 6.239 9.672 1.00 0.00 S \r\n< HETATM 2347 S2 LG1 . 1 3.556 4.023 8.107 1.00 0.00 S \r\n< HETATM 2348 N1 LG1 . 1 2.657 4.975 10.437 1.00 0.00 N \r\n< HETATM 2349 O1 LG1 . 1 -0.372 3.733 9.160 1.00 0.00 O \r\n< HETATM 2350 C1 LG1 . 1 4.000 6.755 11.174 1.00 0.00 C \r\n< HETATM 2351 O2 LG1 . 1 2.032 6.052 12.349 1.00 0.00 O \r\n< HETATM 2352 C2 LG1 . 1 3.559 5.003 9.404 1.00 0.00 C \r\n< HETATM 2353 C3 LG1 . 1 1.530 4.069 10.447 1.00 0.00 C \r\n< HETATM 2354 C4 LG1 . 1 7.340 11.145 12.721 1.00 0.00 C \r\n< HETATM 2355 C5 LG1 . 1 5.536 9.429 13.140 1.00 0.00 C \r\n< HETATM 2356 C6 LG1 . 1 2.806 5.940 11.428 1.00 0.00 C \r\n< HETATM 2357 C7 LG1 . 1 6.531 10.406 13.572 1.00 0.00 C \r\n< HETATM 2358 C8 LG1 . 1 5.477 8.603 12.080 1.00 0.00 C \r\n< HETATM 2359 C9 LG1 . 1 0.363 4.649 9.710 1.00 0.00 C \r\n< HETATM 2360 C10 LG1 . 1 6.673 10.628 14.925 1.00 0.00 C \r\n< HETATM 2361 C11 LG1 . 1 7.592 11.522 15.424 1.00 0.00 C \r\n< HETATM 2362 O3 LG1 . 1 0.151 5.840 9.659 1.00 0.00 O \r\n< HETATM 2363 C12 LG1 . 1 8.244 12.047 13.217 1.00 0.00 C \r\n< HETATM 2364 C13 LG1 . 1 6.533 8.524 11.015 1.00 0.00 C \r\n< HETATM 2365 C14 LG1 . 1 8.366 12.247 14.560 1.00 0.00 C \r\n< HETATM 2366 C15 LG1 . 1 4.357 7.708 12.038 1.00 0.00 C \r\n< HETATM 2367 H13 LG1 . 1 -1.003 4.071 8.746 1.00 0.00 H \r\n< HETATM 2368 H1 LG1 . 1 1.787 3.231 10.034 1.00 0.00 H \r\n< HETATM 2369 H2 LG1 . 1 1.273 3.886 11.364 1.00 0.00 H \r\n< HETATM 2370 H3 LG1 . 1 7.267 11.026 11.803 1.00 0.00 H \r\n< HETATM 2371 H4 LG1 . 1 4.801 9.366 13.707 1.00 0.00 H \r\n< HETATM 2372 H5 LG1 . 1 6.130 10.161 15.519 1.00 0.00 H \r\n< HETATM 2373 H6 LG1 . 1 7.688 11.634 16.341 1.00 0.00 H \r\n< HETATM 2374 H7 LG1 . 1 8.781 12.528 12.630 1.00 0.00 H \r\n< HETATM 2375 H8 LG1 . 1 7.349 8.910 11.343 1.00 0.00 H \r\n< HETATM 2376 H9 LG1 . 1 6.685 7.605 10.782 1.00 0.00 H \r\n< HETATM 2377 H10 LG1 . 1 6.240 9.007 10.238 1.00 0.00 H \r\n< HETATM 2378 H11 LG1 . 1 8.972 12.872 14.885 1.00 0.00 H \r\n< HETATM 2379 H12 LG1 . 1 3.764 7.813 12.748 1.00 0.00 H \r\n< TER \r\n< HETATM 2381 S1 LG1 < 1 7.011 11.568 -7.768 1.00 0.00 S \r\n< HETATM 2382 S2 LG1 < 1 5.825 9.352 -9.333 1.00 0.00 S \r\n< HETATM 2383 N1 LG1 < 1 4.927 10.303 -7.003 1.00 0.00 N \r\n< HETATM 2384 O1 LG1 < 1 1.898 9.061 -8.279 1.00 0.00 O \r\n< HETATM 2385 C1 LG1 < 1 6.269 12.083 -6.266 1.00 0.00 C \r\n< HETATM 2386 O2 LG1 < 1 4.301 11.380 -5.091 1.00 0.00 O \r\n< HETATM 2387 C2 LG1 < 1 5.829 10.332 -8.036 1.00 0.00 C \r\n< HETATM 2388 C3 LG1 < 1 3.800 9.398 -6.993 1.00 0.00 C \r\n< HETATM 2389 C4 LG1 < 1 9.610 16.473 -4.719 1.00 0.00 C \r\n< HETATM 2390 C5 LG1 < 1 7.806 14.757 -4.299 1.00 0.00 C \r\n< HETATM 2391 C6 LG1 < 1 5.076 11.269 -6.011 1.00 0.00 C \r\n< HETATM 2392 C7 LG1 < 1 8.801 15.734 -3.868 1.00 0.00 C \r\n< HETATM 2393 C8 LG1 < 1 7.747 13.931 -5.359 1.00 0.00 C \r\n< HETATM 2394 C9 LG1 < 1 2.633 9.977 -7.729 1.00 0.00 C \r\n< HETATM 2395 C10 LG1 < 1 8.942 15.956 -2.515 1.00 0.00 C \r\n< HETATM 2396 C11 LG1 < 1 9.862 16.850 -2.016 1.00 0.00 C \r\n< HETATM 2397 O3 LG1 < 1 2.421 11.168 -7.781 1.00 0.00 O \r\n< HETATM 2398 C12 LG1 < 1 10.514 17.375 -4.223 1.00 0.00 C \r\n< HETATM 2399 C13 LG1 < 1 8.803 13.852 -6.425 1.00 0.00 C \r\n< HETATM 2400 C14 LG1 < 1 10.636 17.575 -2.880 1.00 0.00 C \r\n< HETATM 2401 C15 LG1 < 1 6.626 13.037 -5.402 1.00 0.00 C \r\n< HETATM 2402 H13 LG1 < 1 1.267 9.399 -8.694 1.00 0.00 H \r\n< HETATM 2403 H1 LG1 < 1 4.057 8.559 -7.406 1.00 0.00 H \r\n< HETATM 2404 H2 LG1 < 1 3.543 9.215 -6.076 1.00 0.00 H \r\n< HETATM 2405 H3 LG1 < 1 9.537 16.354 -5.637 1.00 0.00 H \r\n< HETATM 2406 H4 LG1 < 1 7.071 14.694 -3.733 1.00 0.00 H \r\n< HETATM 2407 H5 LG1 < 1 8.400 15.489 -1.921 1.00 0.00 H \r\n< HETATM 2408 H6 LG1 < 1 9.958 16.962 -1.099 1.00 0.00 H \r\n< HETATM 2409 H7 LG1 < 1 11.051 17.857 -4.810 1.00 0.00 H \r\n< HETATM 2410 H8 LG1 < 1 9.619 14.239 -6.097 1.00 0.00 H \r\n< HETATM 2411 H9 LG1 < 1 8.955 12.933 -6.658 1.00 0.00 H \r\n< HETATM 2412 H10 LG1 < 1 8.510 14.335 -7.201 1.00 0.00 H \r\n< HETATM 2413 H11 LG1 < 1 11.242 18.200 -2.554 1.00 0.00 H \r\n< HETATM 2414 H12 LG1 < 1 6.034 13.141 -4.692 1.00 0.00 H \r\n< TER \r\n< HETATM 2416 S1 LG1 > 1 4.742 11.568 9.672 1.00 0.00 S \r\n< HETATM 2417 S2 LG1 > 1 3.556 9.352 8.107 1.00 0.00 S \r\n< HETATM 2418 N1 LG1 > 1 2.657 10.303 10.437 1.00 0.00 N \r\n< HETATM 2419 O1 LG1 > 1 -0.372 9.061 9.160 1.00 0.00 O \r\n< HETATM 2420 C1 LG1 > 1 4.000 12.083 11.174 1.00 0.00 C \r\n< HETATM 2421 O2 LG1 > 1 2.032 11.380 12.349 1.00 0.00 O \r\n< HETATM 2422 C2 LG1 > 1 3.559 10.332 9.404 1.00 0.00 C \r\n< HETATM 2423 C3 LG1 > 1 1.530 9.398 10.447 1.00 0.00 C \r\n< HETATM 2424 C4 LG1 > 1 7.340 16.473 12.721 1.00 0.00 C \r\n< HETATM 2425 C5 LG1 > 1 5.536 14.757 13.140 1.00 0.00 C \r\n< HETATM 2426 C6 LG1 > 1 2.806 11.269 11.428 1.00 0.00 C \r\n< HETATM 2427 C7 LG1 > 1 6.531 15.734 13.572 1.00 0.00 C \r\n< HETATM 2428 C8 LG1 > 1 5.477 13.931 12.080 1.00 0.00 C \r\n< HETATM 2429 C9 LG1 > 1 0.363 9.977 9.710 1.00 0.00 C \r\n< HETATM 2430 C10 LG1 > 1 6.673 15.956 14.925 1.00 0.00 C \r\n< HETATM 2431 C11 LG1 > 1 7.592 16.850 15.424 1.00 0.00 C \r\n< HETATM 2432 O3 LG1 > 1 0.151 11.168 9.659 1.00 0.00 O \r\n< HETATM 2433 C12 LG1 > 1 8.244 17.375 13.217 1.00 0.00 C \r\n< HETATM 2434 C13 LG1 > 1 6.533 13.852 11.015 1.00 0.00 C \r\n< HETATM 2435 C14 LG1 > 1 8.366 17.575 14.560 1.00 0.00 C \r\n< HETATM 2436 C15 LG1 > 1 4.357 13.037 12.038 1.00 0.00 C \r\n< HETATM 2437 H13 LG1 > 1 -1.003 9.399 8.746 1.00 0.00 H \r\n< HETATM 2438 H1 LG1 > 1 1.787 8.559 10.034 1.00 0.00 H \r\n< HETATM 2439 H2 LG1 > 1 1.273 9.215 11.364 1.00 0.00 H \r\n< HETATM 2440 H3 LG1 > 1 7.267 16.354 11.803 1.00 0.00 H \r\n< HETATM 2441 H4 LG1 > 1 4.801 14.694 13.707 1.00 0.00 H \r\n< HETATM 2442 H5 LG1 > 1 6.130 15.489 15.519 1.00 0.00 H \r\n< HETATM 2443 H6 LG1 > 1 7.688 16.962 16.341 1.00 0.00 H \r\n< HETATM 2444 H7 LG1 > 1 8.781 17.857 12.630 1.00 0.00 H \r\n< HETATM 2445 H8 LG1 > 1 7.349 14.239 11.343 1.00 0.00 H \r\n< HETATM 2446 H9 LG1 > 1 6.685 12.933 10.782 1.00 0.00 H \r\n< HETATM 2447 H10 LG1 > 1 6.240 14.335 10.238 1.00 0.00 H \r\n< HETATM 2448 H11 LG1 > 1 8.972 18.200 14.885 1.00 0.00 H \r\n< HETATM 2449 H12 LG1 > 1 3.764 13.141 12.748 1.00 0.00 H \r\n---\r\n> CRYST1 14.694 5.333 17.702 90.00 97.50 90.00 P 1 21/n 1 \r\n> HETATM 1 S1 LG1 X 1 -1.477 1.747 0.982 1.00 0.00 S \r\n> HETATM 2 S2 LG1 X 1 -2.642 3.965 -0.596 1.00 0.00 S \r\n> HETATM 3 N1 LG1 X 1 -3.563 3.020 1.728 1.00 0.00 N \r\n> HETATM 4 O1 LG1 X 1 -6.586 4.266 0.436 1.00 0.00 O \r\n> HETATM 5 C1 LG1 X 1 -2.233 1.237 2.478 1.00 0.00 C \r\n> HETATM 6 O2 LG1 X 1 -4.209 1.948 3.636 1.00 0.00 O \r\n> HETATM 7 C2 LG1 X 1 -2.653 2.987 0.703 1.00 0.00 C \r\n> HETATM 8 C3 LG1 X 1 -4.687 3.929 1.728 1.00 0.00 C \r\n> HETATM 9 C4 LG1 X 1 1.079 -3.162 4.061 1.00 0.00 C \r\n> HETATM 10 C5 LG1 X 1 -0.722 -1.440 4.462 1.00 0.00 C \r\n> HETATM 11 C6 LG1 X 1 -3.426 2.055 2.722 1.00 0.00 C \r\n> HETATM 12 C7 LG1 X 1 0.267 -2.418 4.904 1.00 0.00 C \r\n> HETATM 13 C8 LG1 X 1 -0.770 -0.616 3.400 1.00 0.00 C \r\n> HETATM 14 C9 LG1 X 1 -5.852 3.351 0.987 1.00 0.00 C \r\n> HETATM 15 C10 LG1 X 1 0.397 -2.638 6.258 1.00 0.00 C \r\n> HETATM 16 C11 LG1 X 1 1.310 -3.534 6.766 1.00 0.00 C \r\n> HETATM 17 O3 LG1 X 1 -6.064 2.159 0.934 1.00 0.00 O \r\n> HETATM 18 C12 LG1 X 1 1.976 -4.066 4.566 1.00 0.00 C \r\n> HETATM 19 C13 LG1 X 1 0.294 -0.543 2.342 1.00 0.00 C \r\n> HETATM 20 C14 LG1 X 1 2.087 -4.264 5.910 1.00 0.00 C \r\n> HETATM 21 C15 LG1 X 1 -1.887 0.282 3.346 1.00 0.00 C \r\n> HETATM 22 H13 LG1 X 1 -7.217 3.929 0.023 1.00 0.00 H \r\n> HETATM 23 H1 LG1 X 1 -4.425 4.765 1.312 1.00 0.00 H \r\n> HETATM 24 H2 LG1 X 1 -4.948 4.118 2.642 1.00 0.00 H \r\n> HETATM 25 H3 LG1 X 1 1.014 -3.045 3.142 1.00 0.00 H \r\n> HETATM 26 H4 LG1 X 1 -1.461 -1.372 5.023 1.00 0.00 H \r\n> HETATM 27 H5 LG1 X 1 -0.149 -2.168 6.847 1.00 0.00 H \r\n> HETATM 28 H6 LG1 X 1 1.398 -3.644 7.685 1.00 0.00 H \r\n> HETATM 29 H7 LG1 X 1 2.516 -4.551 3.984 1.00 0.00 H \r\n> HETATM 30 H8 LG1 X 1 1.106 -0.932 2.677 1.00 0.00 H \r\n> HETATM 31 H9 LG1 X 1 0.451 0.374 2.108 1.00 0.00 H \r\n> HETATM 32 H10 LG1 X 1 0.005 -1.027 1.565 1.00 0.00 H \r\n> HETATM 33 H11 LG1 X 1 2.689 -4.890 6.241 1.00 0.00 H \r\n> HETATM 34 H12 LG1 X 1 -2.485 0.181 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 36 S1 LG1 A 1 -16.168 -3.588 0.982 1.00 0.00 S \r\n> HETATM 37 S2 LG1 A 1 -17.333 -1.370 -0.596 1.00 0.00 S \r\n> HETATM 38 N1 LG1 A 1 -18.254 -2.315 1.728 1.00 0.00 N \r\n> HETATM 39 O1 LG1 A 1 -21.277 -1.069 0.436 1.00 0.00 O \r\n> HETATM 40 C1 LG1 A 1 -16.924 -4.099 2.478 1.00 0.00 C \r\n> HETATM 41 O2 LG1 A 1 -18.899 -3.388 3.636 1.00 0.00 O \r\n> HETATM 42 C2 LG1 A 1 -17.343 -2.348 0.703 1.00 0.00 C \r\n> HETATM 43 C3 LG1 A 1 -19.378 -1.406 1.728 1.00 0.00 C \r\n> HETATM 44 C4 LG1 A 1 -13.611 -8.498 4.061 1.00 0.00 C \r\n> HETATM 45 C5 LG1 A 1 -15.413 -6.775 4.462 1.00 0.00 C \r\n> HETATM 46 C6 LG1 A 1 -18.116 -3.280 2.722 1.00 0.00 C \r\n> HETATM 47 C7 LG1 A 1 -14.424 -7.754 4.904 1.00 0.00 C \r\n> HETATM 48 C8 LG1 A 1 -15.460 -5.951 3.400 1.00 0.00 C \r\n> HETATM 49 C9 LG1 A 1 -20.543 -1.985 0.987 1.00 0.00 C \r\n> HETATM 50 C10 LG1 A 1 -14.294 -7.974 6.258 1.00 0.00 C \r\n> HETATM 51 C11 LG1 A 1 -13.381 -8.870 6.766 1.00 0.00 C \r\n> HETATM 52 O3 LG1 A 1 -20.754 -3.176 0.934 1.00 0.00 O \r\n> HETATM 53 C12 LG1 A 1 -12.714 -9.402 4.566 1.00 0.00 C \r\n> HETATM 54 C13 LG1 A 1 -14.396 -5.878 2.342 1.00 0.00 C \r\n> HETATM 55 C14 LG1 A 1 -12.603 -9.599 5.910 1.00 0.00 C \r\n> HETATM 56 C15 LG1 A 1 -16.577 -5.053 3.346 1.00 0.00 C \r\n> HETATM 57 H13 LG1 A 1 -21.908 -1.406 0.023 1.00 0.00 H \r\n> HETATM 58 H1 LG1 A 1 -19.115 -0.570 1.312 1.00 0.00 H \r\n> HETATM 59 H2 LG1 A 1 -19.639 -1.218 2.642 1.00 0.00 H \r\n> HETATM 60 H3 LG1 A 1 -13.677 -8.381 3.142 1.00 0.00 H \r\n> HETATM 61 H4 LG1 A 1 -16.151 -6.708 5.023 1.00 0.00 H \r\n> HETATM 62 H5 LG1 A 1 -14.839 -7.503 6.847 1.00 0.00 H \r\n> HETATM 63 H6 LG1 A 1 -13.292 -8.980 7.685 1.00 0.00 H \r\n> HETATM 64 H7 LG1 A 1 -12.174 -9.886 3.984 1.00 0.00 H \r\n> HETATM 65 H8 LG1 A 1 -13.584 -6.267 2.677 1.00 0.00 H \r\n> HETATM 66 H9 LG1 A 1 -14.239 -4.961 2.108 1.00 0.00 H \r\n> HETATM 67 H10 LG1 A 1 -14.685 -6.363 1.565 1.00 0.00 H \r\n> HETATM 68 H11 LG1 A 1 -12.002 -10.226 6.241 1.00 0.00 H \r\n> HETATM 69 H12 LG1 A 1 -17.176 -5.154 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 71 S1 LG1 B 1 -16.168 1.747 0.982 1.00 0.00 S \r\n> HETATM 72 S2 LG1 B 1 -17.333 3.965 -0.596 1.00 0.00 S \r\n> HETATM 73 N1 LG1 B 1 -18.254 3.020 1.728 1.00 0.00 N \r\n> HETATM 74 O1 LG1 B 1 -21.277 4.266 0.436 1.00 0.00 O \r\n> HETATM 75 C1 LG1 B 1 -16.924 1.237 2.478 1.00 0.00 C \r\n> HETATM 76 O2 LG1 B 1 -18.899 1.948 3.636 1.00 0.00 O \r\n> HETATM 77 C2 LG1 B 1 -17.343 2.987 0.703 1.00 0.00 C \r\n> HETATM 78 C3 LG1 B 1 -19.378 3.929 1.728 1.00 0.00 C \r\n> HETATM 79 C4 LG1 B 1 -13.611 -3.162 4.061 1.00 0.00 C \r\n> HETATM 80 C5 LG1 B 1 -15.413 -1.440 4.462 1.00 0.00 C \r\n> HETATM 81 C6 LG1 B 1 -18.116 2.055 2.722 1.00 0.00 C \r\n> HETATM 82 C7 LG1 B 1 -14.424 -2.418 4.904 1.00 0.00 C \r\n> HETATM 83 C8 LG1 B 1 -15.460 -0.616 3.400 1.00 0.00 C \r\n> HETATM 84 C9 LG1 B 1 -20.543 3.351 0.987 1.00 0.00 C \r\n> HETATM 85 C10 LG1 B 1 -14.294 -2.638 6.258 1.00 0.00 C \r\n> HETATM 86 C11 LG1 B 1 -13.381 -3.534 6.766 1.00 0.00 C \r\n> HETATM 87 O3 LG1 B 1 -20.754 2.159 0.934 1.00 0.00 O \r\n> HETATM 88 C12 LG1 B 1 -12.714 -4.066 4.566 1.00 0.00 C \r\n> HETATM 89 C13 LG1 B 1 -14.396 -0.543 2.342 1.00 0.00 C \r\n> HETATM 90 C14 LG1 B 1 -12.603 -4.264 5.910 1.00 0.00 C \r\n> HETATM 91 C15 LG1 B 1 -16.577 0.282 3.346 1.00 0.00 C \r\n> HETATM 92 H13 LG1 B 1 -21.908 3.929 0.023 1.00 0.00 H \r\n> HETATM 93 H1 LG1 B 1 -19.115 4.765 1.312 1.00 0.00 H \r\n> HETATM 94 H2 LG1 B 1 -19.639 4.118 2.642 1.00 0.00 H \r\n> HETATM 95 H3 LG1 B 1 -13.677 -3.045 3.142 1.00 0.00 H \r\n> HETATM 96 H4 LG1 B 1 -16.151 -1.372 5.023 1.00 0.00 H \r\n> HETATM 97 H5 LG1 B 1 -14.839 -2.168 6.847 1.00 0.00 H \r\n> HETATM 98 H6 LG1 B 1 -13.292 -3.644 7.685 1.00 0.00 H \r\n> HETATM 99 H7 LG1 B 1 -12.174 -4.551 3.984 1.00 0.00 H \r\n> HETATM 100 H8 LG1 B 1 -13.584 -0.932 2.677 1.00 0.00 H \r\n> HETATM 101 H9 LG1 B 1 -14.239 0.374 2.108 1.00 0.00 H \r\n> HETATM 102 H10 LG1 B 1 -14.685 -1.027 1.565 1.00 0.00 H \r\n> HETATM 103 H11 LG1 B 1 -12.002 -4.890 6.241 1.00 0.00 H \r\n> HETATM 104 H12 LG1 B 1 -17.176 0.181 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 106 S1 LG1 C 1 -13.855 7.082 -16.568 1.00 0.00 S \r\n> HETATM 107 S2 LG1 C 1 -15.020 9.301 -18.145 1.00 0.00 S \r\n> HETATM 108 N1 LG1 C 1 -15.941 8.355 -15.822 1.00 0.00 N \r\n> HETATM 109 O1 LG1 C 1 -18.964 9.602 -17.114 1.00 0.00 O \r\n> HETATM 110 C1 LG1 C 1 -14.611 6.572 -15.071 1.00 0.00 C \r\n> HETATM 111 O2 LG1 C 1 -16.586 7.283 -13.914 1.00 0.00 O \r\n> HETATM 112 C2 LG1 C 1 -15.030 8.322 -16.847 1.00 0.00 C \r\n> HETATM 113 C3 LG1 C 1 -17.065 9.265 -15.822 1.00 0.00 C \r\n> HETATM 114 C4 LG1 C 1 -11.298 2.173 -13.489 1.00 0.00 C \r\n> HETATM 115 C5 LG1 C 1 -13.100 3.896 -13.088 1.00 0.00 C \r\n> HETATM 116 C6 LG1 C 1 -15.803 7.390 -14.828 1.00 0.00 C \r\n> HETATM 117 C7 LG1 C 1 -12.111 2.917 -12.646 1.00 0.00 C \r\n> HETATM 118 C8 LG1 C 1 -13.147 4.720 -14.150 1.00 0.00 C \r\n> HETATM 119 C9 LG1 C 1 -18.230 8.686 -16.563 1.00 0.00 C \r\n> HETATM 120 C10 LG1 C 1 -11.981 2.697 -11.291 1.00 0.00 C \r\n> HETATM 121 C11 LG1 C 1 -11.068 1.801 -10.784 1.00 0.00 C \r\n> HETATM 122 O3 LG1 C 1 -18.442 7.495 -16.616 1.00 0.00 O \r\n> HETATM 123 C12 LG1 C 1 -10.401 1.269 -12.984 1.00 0.00 C \r\n> HETATM 124 C13 LG1 C 1 -12.084 4.792 -15.208 1.00 0.00 C \r\n> HETATM 125 C14 LG1 C 1 -10.291 1.072 -11.640 1.00 0.00 C \r\n> HETATM 126 C15 LG1 C 1 -14.265 5.618 -14.203 1.00 0.00 C \r\n> HETATM 127 H13 LG1 C 1 -19.595 9.265 -17.527 1.00 0.00 H \r\n> HETATM 128 H1 LG1 C 1 -16.802 10.100 -16.238 1.00 0.00 H \r\n> HETATM 129 H2 LG1 C 1 -17.326 9.453 -14.908 1.00 0.00 H \r\n> HETATM 130 H3 LG1 C 1 -11.364 2.290 -14.408 1.00 0.00 H \r\n> HETATM 131 H4 LG1 C 1 -13.839 3.963 -12.527 1.00 0.00 H \r\n> HETATM 132 H5 LG1 C 1 -12.527 3.168 -10.703 1.00 0.00 H \r\n> HETATM 133 H6 LG1 C 1 -10.979 1.691 -9.865 1.00 0.00 H \r\n> HETATM 134 H7 LG1 C 1 -9.862 0.784 -13.566 1.00 0.00 H \r\n> HETATM 135 H8 LG1 C 1 -11.271 4.403 -14.873 1.00 0.00 H \r\n> HETATM 136 H9 LG1 C 1 -11.926 5.710 -15.442 1.00 0.00 H \r\n> HETATM 137 H10 LG1 C 1 -12.373 4.308 -15.985 1.00 0.00 H \r\n> HETATM 138 H11 LG1 C 1 -9.689 0.445 -11.309 1.00 0.00 H \r\n> HETATM 139 H12 LG1 C 1 -14.863 5.516 -13.498 1.00 0.00 H \r\n> TER \r\n> HETATM 141 S1 LG1 D 1 -16.168 7.082 0.982 1.00 0.00 S \r\n> HETATM 142 S2 LG1 D 1 -17.333 9.301 -0.596 1.00 0.00 S \r\n> HETATM 143 N1 LG1 D 1 -18.254 8.355 1.728 1.00 0.00 N \r\n> HETATM 144 O1 LG1 D 1 -21.277 9.602 0.436 1.00 0.00 O \r\n> HETATM 145 C1 LG1 D 1 -16.924 6.572 2.478 1.00 0.00 C \r\n> HETATM 146 O2 LG1 D 1 -18.899 7.283 3.636 1.00 0.00 O \r\n> HETATM 147 C2 LG1 D 1 -17.343 8.322 0.703 1.00 0.00 C \r\n> HETATM 148 C3 LG1 D 1 -19.378 9.265 1.728 1.00 0.00 C \r\n> HETATM 149 C4 LG1 D 1 -13.611 2.173 4.061 1.00 0.00 C \r\n> HETATM 150 C5 LG1 D 1 -15.413 3.896 4.462 1.00 0.00 C \r\n> HETATM 151 C6 LG1 D 1 -18.116 7.390 2.722 1.00 0.00 C \r\n> HETATM 152 C7 LG1 D 1 -14.424 2.917 4.904 1.00 0.00 C \r\n> HETATM 153 C8 LG1 D 1 -15.460 4.720 3.400 1.00 0.00 C \r\n> HETATM 154 C9 LG1 D 1 -20.543 8.686 0.987 1.00 0.00 C \r\n> HETATM 155 C10 LG1 D 1 -14.294 2.697 6.258 1.00 0.00 C \r\n> HETATM 156 C11 LG1 D 1 -13.381 1.801 6.766 1.00 0.00 C \r\n> HETATM 157 O3 LG1 D 1 -20.754 7.495 0.934 1.00 0.00 O \r\n> HETATM 158 C12 LG1 D 1 -12.714 1.269 4.566 1.00 0.00 C \r\n> HETATM 159 C13 LG1 D 1 -14.396 4.792 2.342 1.00 0.00 C \r\n> HETATM 160 C14 LG1 D 1 -12.603 1.072 5.910 1.00 0.00 C \r\n> HETATM 161 C15 LG1 D 1 -16.577 5.618 3.346 1.00 0.00 C \r\n> HETATM 162 H13 LG1 D 1 -21.908 9.265 0.023 1.00 0.00 H \r\n> HETATM 163 H1 LG1 D 1 -19.115 10.100 1.312 1.00 0.00 H \r\n> HETATM 164 H2 LG1 D 1 -19.639 9.453 2.642 1.00 0.00 H \r\n> HETATM 165 H3 LG1 D 1 -13.677 2.290 3.142 1.00 0.00 H \r\n> HETATM 166 H4 LG1 D 1 -16.151 3.963 5.023 1.00 0.00 H \r\n> HETATM 167 H5 LG1 D 1 -14.839 3.168 6.847 1.00 0.00 H \r\n> HETATM 168 H6 LG1 D 1 -13.292 1.691 7.685 1.00 0.00 H \r\n> HETATM 169 H7 LG1 D 1 -12.174 0.784 3.984 1.00 0.00 H \r\n> HETATM 170 H8 LG1 D 1 -13.584 4.403 2.677 1.00 0.00 H \r\n> HETATM 171 H9 LG1 D 1 -14.239 5.710 2.108 1.00 0.00 H \r\n> HETATM 172 H10 LG1 D 1 -14.685 4.308 1.565 1.00 0.00 H \r\n> HETATM 173 H11 LG1 D 1 -12.002 0.445 6.241 1.00 0.00 H \r\n> HETATM 174 H12 LG1 D 1 -17.176 5.516 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 176 S1 LG1 E 1 -16.168 12.418 0.982 1.00 0.00 S \r\n> HETATM 177 S2 LG1 E 1 -17.333 14.636 -0.596 1.00 0.00 S \r\n> HETATM 178 N1 LG1 E 1 -18.254 13.690 1.728 1.00 0.00 N \r\n> HETATM 179 O1 LG1 E 1 -21.277 14.937 0.436 1.00 0.00 O \r\n> HETATM 180 C1 LG1 E 1 -16.924 11.907 2.478 1.00 0.00 C \r\n> HETATM 181 O2 LG1 E 1 -18.899 12.618 3.636 1.00 0.00 O \r\n> HETATM 182 C2 LG1 E 1 -17.343 13.657 0.703 1.00 0.00 C \r\n> HETATM 183 C3 LG1 E 1 -19.378 14.600 1.728 1.00 0.00 C \r\n> HETATM 184 C4 LG1 E 1 -13.611 7.508 4.061 1.00 0.00 C \r\n> HETATM 185 C5 LG1 E 1 -15.413 9.231 4.462 1.00 0.00 C \r\n> HETATM 186 C6 LG1 E 1 -18.116 12.726 2.722 1.00 0.00 C \r\n> HETATM 187 C7 LG1 E 1 -14.424 8.252 4.904 1.00 0.00 C \r\n> HETATM 188 C8 LG1 E 1 -15.460 10.055 3.400 1.00 0.00 C \r\n> HETATM 189 C9 LG1 E 1 -20.543 14.021 0.987 1.00 0.00 C \r\n> HETATM 190 C10 LG1 E 1 -14.294 8.032 6.258 1.00 0.00 C \r\n> HETATM 191 C11 LG1 E 1 -13.381 7.136 6.766 1.00 0.00 C \r\n> HETATM 192 O3 LG1 E 1 -20.754 12.830 0.934 1.00 0.00 O \r\n> HETATM 193 C12 LG1 E 1 -12.714 6.604 4.566 1.00 0.00 C \r\n> HETATM 194 C13 LG1 E 1 -14.396 10.128 2.342 1.00 0.00 C \r\n> HETATM 195 C14 LG1 E 1 -12.603 6.407 5.910 1.00 0.00 C \r\n> HETATM 196 C15 LG1 E 1 -16.577 10.953 3.346 1.00 0.00 C \r\n> HETATM 197 H13 LG1 E 1 -21.908 14.600 0.023 1.00 0.00 H \r\n> HETATM 198 H1 LG1 E 1 -19.115 15.436 1.312 1.00 0.00 H \r\n> HETATM 199 H2 LG1 E 1 -19.639 14.788 2.642 1.00 0.00 H \r\n> HETATM 200 H3 LG1 E 1 -13.677 7.625 3.142 1.00 0.00 H \r\n> HETATM 201 H4 LG1 E 1 -16.151 9.298 5.023 1.00 0.00 H \r\n> HETATM 202 H5 LG1 E 1 -14.839 8.503 6.847 1.00 0.00 H \r\n> HETATM 203 H6 LG1 E 1 -13.292 7.026 7.685 1.00 0.00 H \r\n> HETATM 204 H7 LG1 E 1 -12.174 6.119 3.984 1.00 0.00 H \r\n> HETATM 205 H8 LG1 E 1 -13.584 9.739 2.677 1.00 0.00 H \r\n> HETATM 206 H9 LG1 E 1 -14.239 11.045 2.108 1.00 0.00 H \r\n> HETATM 207 H10 LG1 E 1 -14.685 9.643 1.565 1.00 0.00 H \r\n> HETATM 208 H11 LG1 E 1 -12.002 5.780 6.241 1.00 0.00 H \r\n> HETATM 209 H12 LG1 E 1 -17.176 10.851 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 211 S1 LG1 F 1 -1.477 -8.924 0.982 1.00 0.00 S \r\n> HETATM 212 S2 LG1 F 1 -2.642 -6.705 -0.596 1.00 0.00 S \r\n> HETATM 213 N1 LG1 F 1 -3.563 -7.651 1.728 1.00 0.00 N \r\n> HETATM 214 O1 LG1 F 1 -6.586 -6.404 0.436 1.00 0.00 O \r\n> HETATM 215 C1 LG1 F 1 -2.233 -9.434 2.478 1.00 0.00 C \r\n> HETATM 216 O2 LG1 F 1 -4.209 -8.723 3.636 1.00 0.00 O \r\n> HETATM 217 C2 LG1 F 1 -2.653 -7.684 0.703 1.00 0.00 C \r\n> HETATM 218 C3 LG1 F 1 -4.687 -6.741 1.728 1.00 0.00 C \r\n> HETATM 219 C4 LG1 F 1 1.079 -13.833 4.061 1.00 0.00 C \r\n> HETATM 220 C5 LG1 F 1 -0.722 -12.110 4.462 1.00 0.00 C \r\n> HETATM 221 C6 LG1 F 1 -3.426 -8.615 2.722 1.00 0.00 C \r\n> HETATM 222 C7 LG1 F 1 0.267 -13.089 4.904 1.00 0.00 C \r\n> HETATM 223 C8 LG1 F 1 -0.770 -11.286 3.400 1.00 0.00 C \r\n> HETATM 224 C9 LG1 F 1 -5.852 -7.320 0.987 1.00 0.00 C \r\n> HETATM 225 C10 LG1 F 1 0.397 -13.309 6.258 1.00 0.00 C \r\n> HETATM 226 C11 LG1 F 1 1.310 -14.205 6.766 1.00 0.00 C \r\n> HETATM 227 O3 LG1 F 1 -6.064 -8.511 0.934 1.00 0.00 O \r\n> HETATM 228 C12 LG1 F 1 1.976 -14.737 4.566 1.00 0.00 C \r\n> HETATM 229 C13 LG1 F 1 0.294 -11.214 2.342 1.00 0.00 C \r\n> HETATM 230 C14 LG1 F 1 2.087 -14.934 5.910 1.00 0.00 C \r\n> HETATM 231 C15 LG1 F 1 -1.887 -10.388 3.346 1.00 0.00 C \r\n> HETATM 232 H13 LG1 F 1 -7.217 -6.741 0.023 1.00 0.00 H \r\n> HETATM 233 H1 LG1 F 1 -4.425 -5.906 1.312 1.00 0.00 H \r\n> HETATM 234 H2 LG1 F 1 -4.948 -6.553 2.642 1.00 0.00 H \r\n> HETATM 235 H3 LG1 F 1 1.014 -13.716 3.142 1.00 0.00 H \r\n> HETATM 236 H4 LG1 F 1 -1.461 -12.043 5.023 1.00 0.00 H \r\n> HETATM 237 H5 LG1 F 1 -0.149 -12.838 6.847 1.00 0.00 H \r\n> HETATM 238 H6 LG1 F 1 1.398 -14.315 7.685 1.00 0.00 H \r\n> HETATM 239 H7 LG1 F 1 2.516 -15.222 3.984 1.00 0.00 H \r\n> HETATM 240 H8 LG1 F 1 1.106 -11.602 2.677 1.00 0.00 H \r\n> HETATM 241 H9 LG1 F 1 0.451 -10.296 2.108 1.00 0.00 H \r\n> HETATM 242 H10 LG1 F 1 0.005 -11.698 1.565 1.00 0.00 H \r\n> HETATM 243 H11 LG1 F 1 2.689 -15.561 6.241 1.00 0.00 H \r\n> HETATM 244 H12 LG1 F 1 -2.485 -10.490 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 246 S1 LG1 G 1 0.836 -3.588 -16.568 1.00 0.00 S \r\n> HETATM 247 S2 LG1 G 1 -0.329 -1.370 -18.145 1.00 0.00 S \r\n> HETATM 248 N1 LG1 G 1 -1.251 -2.315 -15.822 1.00 0.00 N \r\n> HETATM 249 O1 LG1 G 1 -4.274 -1.069 -17.114 1.00 0.00 O \r\n> HETATM 250 C1 LG1 G 1 0.079 -4.099 -15.071 1.00 0.00 C \r\n> HETATM 251 O2 LG1 G 1 -1.896 -3.388 -13.914 1.00 0.00 O \r\n> HETATM 252 C2 LG1 G 1 -0.340 -2.348 -16.847 1.00 0.00 C \r\n> HETATM 253 C3 LG1 G 1 -2.375 -1.406 -15.822 1.00 0.00 C \r\n> HETATM 254 C4 LG1 G 1 3.392 -8.498 -13.489 1.00 0.00 C \r\n> HETATM 255 C5 LG1 G 1 1.591 -6.775 -13.088 1.00 0.00 C \r\n> HETATM 256 C6 LG1 G 1 -1.113 -3.280 -14.828 1.00 0.00 C \r\n> HETATM 257 C7 LG1 G 1 2.579 -7.754 -12.646 1.00 0.00 C \r\n> HETATM 258 C8 LG1 G 1 1.543 -5.951 -14.150 1.00 0.00 C \r\n> HETATM 259 C9 LG1 G 1 -3.540 -1.985 -16.563 1.00 0.00 C \r\n> HETATM 260 C10 LG1 G 1 2.709 -7.974 -11.291 1.00 0.00 C \r\n> HETATM 261 C11 LG1 G 1 3.622 -8.870 -10.784 1.00 0.00 C \r\n> HETATM 262 O3 LG1 G 1 -3.751 -3.176 -16.616 1.00 0.00 O \r\n> HETATM 263 C12 LG1 G 1 4.289 -9.402 -12.984 1.00 0.00 C \r\n> HETATM 264 C13 LG1 G 1 2.607 -5.878 -15.208 1.00 0.00 C \r\n> HETATM 265 C14 LG1 G 1 4.400 -9.599 -11.640 1.00 0.00 C \r\n> HETATM 266 C15 LG1 G 1 0.426 -5.053 -14.203 1.00 0.00 C \r\n> HETATM 267 H13 LG1 G 1 -4.905 -1.406 -17.527 1.00 0.00 H \r\n> HETATM 268 H1 LG1 G 1 -2.112 -0.570 -16.238 1.00 0.00 H \r\n> HETATM 269 H2 LG1 G 1 -2.636 -1.218 -14.908 1.00 0.00 H \r\n> HETATM 270 H3 LG1 G 1 3.326 -8.381 -14.408 1.00 0.00 H \r\n> HETATM 271 H4 LG1 G 1 0.852 -6.708 -12.527 1.00 0.00 H \r\n> HETATM 272 H5 LG1 G 1 2.164 -7.503 -10.703 1.00 0.00 H \r\n> HETATM 273 H6 LG1 G 1 3.711 -8.980 -9.865 1.00 0.00 H \r\n> HETATM 274 H7 LG1 G 1 4.829 -9.886 -13.566 1.00 0.00 H \r\n> HETATM 275 H8 LG1 G 1 3.419 -6.267 -14.873 1.00 0.00 H \r\n> HETATM 276 H9 LG1 G 1 2.764 -4.961 -15.442 1.00 0.00 H \r\n> HETATM 277 H10 LG1 G 1 2.318 -6.363 -15.985 1.00 0.00 H \r\n> HETATM 278 H11 LG1 G 1 5.001 -10.226 -11.309 1.00 0.00 H \r\n> HETATM 279 H12 LG1 G 1 -0.173 -5.154 -13.498 1.00 0.00 H \r\n> TER \r\n> HETATM 281 S1 LG1 H 1 -1.477 -3.588 0.982 1.00 0.00 S \r\n> HETATM 282 S2 LG1 H 1 -2.642 -1.370 -0.596 1.00 0.00 S \r\n> HETATM 283 N1 LG1 H 1 -3.563 -2.315 1.728 1.00 0.00 N \r\n> HETATM 284 O1 LG1 H 1 -6.586 -1.069 0.436 1.00 0.00 O \r\n> HETATM 285 C1 LG1 H 1 -2.233 -4.099 2.478 1.00 0.00 C \r\n> HETATM 286 O2 LG1 H 1 -4.209 -3.388 3.636 1.00 0.00 O \r\n> HETATM 287 C2 LG1 H 1 -2.653 -2.348 0.703 1.00 0.00 C \r\n> HETATM 288 C3 LG1 H 1 -4.687 -1.406 1.728 1.00 0.00 C \r\n> HETATM 289 C4 LG1 H 1 1.079 -8.498 4.061 1.00 0.00 C \r\n> HETATM 290 C5 LG1 H 1 -0.722 -6.775 4.462 1.00 0.00 C \r\n> HETATM 291 C6 LG1 H 1 -3.426 -3.280 2.722 1.00 0.00 C \r\n> HETATM 292 C7 LG1 H 1 0.267 -7.754 4.904 1.00 0.00 C \r\n> HETATM 293 C8 LG1 H 1 -0.770 -5.951 3.400 1.00 0.00 C \r\n> HETATM 294 C9 LG1 H 1 -5.852 -1.985 0.987 1.00 0.00 C \r\n> HETATM 295 C10 LG1 H 1 0.397 -7.974 6.258 1.00 0.00 C \r\n> HETATM 296 C11 LG1 H 1 1.310 -8.870 6.766 1.00 0.00 C \r\n> HETATM 297 O3 LG1 H 1 -6.064 -3.176 0.934 1.00 0.00 O \r\n> HETATM 298 C12 LG1 H 1 1.976 -9.402 4.566 1.00 0.00 C \r\n> HETATM 299 C13 LG1 H 1 0.294 -5.878 2.342 1.00 0.00 C \r\n> HETATM 300 C14 LG1 H 1 2.087 -9.599 5.910 1.00 0.00 C \r\n> HETATM 301 C15 LG1 H 1 -1.887 -5.053 3.346 1.00 0.00 C \r\n> HETATM 302 H13 LG1 H 1 -7.217 -1.406 0.023 1.00 0.00 H \r\n> HETATM 303 H1 LG1 H 1 -4.425 -0.570 1.312 1.00 0.00 H \r\n> HETATM 304 H2 LG1 H 1 -4.948 -1.218 2.642 1.00 0.00 H \r\n> HETATM 305 H3 LG1 H 1 1.014 -8.381 3.142 1.00 0.00 H \r\n> HETATM 306 H4 LG1 H 1 -1.461 -6.708 5.023 1.00 0.00 H \r\n> HETATM 307 H5 LG1 H 1 -0.149 -7.503 6.847 1.00 0.00 H \r\n> HETATM 308 H6 LG1 H 1 1.398 -8.980 7.685 1.00 0.00 H \r\n> HETATM 309 H7 LG1 H 1 2.516 -9.886 3.984 1.00 0.00 H \r\n> HETATM 310 H8 LG1 H 1 1.106 -6.267 2.677 1.00 0.00 H \r\n> HETATM 311 H9 LG1 H 1 0.451 -4.961 2.108 1.00 0.00 H \r\n> HETATM 312 H10 LG1 H 1 0.005 -6.363 1.565 1.00 0.00 H \r\n> HETATM 313 H11 LG1 H 1 2.689 -10.226 6.241 1.00 0.00 H \r\n> HETATM 314 H12 LG1 H 1 -2.485 -5.154 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 316 S1 LG1 I 1 0.836 1.747 -16.568 1.00 0.00 S \r\n> HETATM 317 S2 LG1 I 1 -0.329 3.965 -18.145 1.00 0.00 S \r\n> HETATM 318 N1 LG1 I 1 -1.251 3.020 -15.822 1.00 0.00 N \r\n> HETATM 319 O1 LG1 I 1 -4.274 4.266 -17.114 1.00 0.00 O \r\n> HETATM 320 C1 LG1 I 1 0.079 1.237 -15.071 1.00 0.00 C \r\n> HETATM 321 O2 LG1 I 1 -1.896 1.948 -13.914 1.00 0.00 O \r\n> HETATM 322 C2 LG1 I 1 -0.340 2.987 -16.847 1.00 0.00 C \r\n> HETATM 323 C3 LG1 I 1 -2.375 3.929 -15.822 1.00 0.00 C \r\n> HETATM 324 C4 LG1 I 1 3.392 -3.162 -13.489 1.00 0.00 C \r\n> HETATM 325 C5 LG1 I 1 1.591 -1.440 -13.088 1.00 0.00 C \r\n> HETATM 326 C6 LG1 I 1 -1.113 2.055 -14.828 1.00 0.00 C \r\n> HETATM 327 C7 LG1 I 1 2.579 -2.418 -12.646 1.00 0.00 C \r\n> HETATM 328 C8 LG1 I 1 1.543 -0.616 -14.150 1.00 0.00 C \r\n> HETATM 329 C9 LG1 I 1 -3.540 3.351 -16.563 1.00 0.00 C \r\n> HETATM 330 C10 LG1 I 1 2.709 -2.638 -11.291 1.00 0.00 C \r\n> HETATM 331 C11 LG1 I 1 3.622 -3.534 -10.784 1.00 0.00 C \r\n> HETATM 332 O3 LG1 I 1 -3.751 2.159 -16.616 1.00 0.00 O \r\n> HETATM 333 C12 LG1 I 1 4.289 -4.066 -12.984 1.00 0.00 C \r\n> HETATM 334 C13 LG1 I 1 2.607 -0.543 -15.208 1.00 0.00 C \r\n> HETATM 335 C14 LG1 I 1 4.400 -4.264 -11.640 1.00 0.00 C \r\n> HETATM 336 C15 LG1 I 1 0.426 0.282 -14.203 1.00 0.00 C \r\n> HETATM 337 H13 LG1 I 1 -4.905 3.929 -17.527 1.00 0.00 H \r\n> HETATM 338 H1 LG1 I 1 -2.112 4.765 -16.238 1.00 0.00 H \r\n> HETATM 339 H2 LG1 I 1 -2.636 4.118 -14.908 1.00 0.00 H \r\n> HETATM 340 H3 LG1 I 1 3.326 -3.045 -14.408 1.00 0.00 H \r\n> HETATM 341 H4 LG1 I 1 0.852 -1.372 -12.527 1.00 0.00 H \r\n> HETATM 342 H5 LG1 I 1 2.164 -2.168 -10.703 1.00 0.00 H \r\n> HETATM 343 H6 LG1 I 1 3.711 -3.644 -9.865 1.00 0.00 H \r\n> HETATM 344 H7 LG1 I 1 4.829 -4.551 -13.566 1.00 0.00 H \r\n> HETATM 345 H8 LG1 I 1 3.419 -0.932 -14.873 1.00 0.00 H \r\n> HETATM 346 H9 LG1 I 1 2.764 0.374 -15.442 1.00 0.00 H \r\n> HETATM 347 H10 LG1 I 1 2.318 -1.027 -15.985 1.00 0.00 H \r\n> HETATM 348 H11 LG1 I 1 5.001 -4.890 -11.309 1.00 0.00 H \r\n> HETATM 349 H12 LG1 I 1 -0.173 0.181 -13.498 1.00 0.00 H \r\n> TER \r\n> HETATM 351 S1 LG1 J 1 0.836 7.082 -16.568 1.00 0.00 S \r\n> HETATM 352 S2 LG1 J 1 -0.329 9.301 -18.145 1.00 0.00 S \r\n> HETATM 353 N1 LG1 J 1 -1.251 8.355 -15.822 1.00 0.00 N \r\n> HETATM 354 O1 LG1 J 1 -4.274 9.602 -17.114 1.00 0.00 O \r\n> HETATM 355 C1 LG1 J 1 0.079 6.572 -15.071 1.00 0.00 C \r\n> HETATM 356 O2 LG1 J 1 -1.896 7.283 -13.914 1.00 0.00 O \r\n> HETATM 357 C2 LG1 J 1 -0.340 8.322 -16.847 1.00 0.00 C \r\n> HETATM 358 C3 LG1 J 1 -2.375 9.265 -15.822 1.00 0.00 C \r\n> HETATM 359 C4 LG1 J 1 3.392 2.173 -13.489 1.00 0.00 C \r\n> HETATM 360 C5 LG1 J 1 1.591 3.896 -13.088 1.00 0.00 C \r\n> HETATM 361 C6 LG1 J 1 -1.113 7.390 -14.828 1.00 0.00 C \r\n> HETATM 362 C7 LG1 J 1 2.579 2.917 -12.646 1.00 0.00 C \r\n> HETATM 363 C8 LG1 J 1 1.543 4.720 -14.150 1.00 0.00 C \r\n> HETATM 364 C9 LG1 J 1 -3.540 8.686 -16.563 1.00 0.00 C \r\n> HETATM 365 C10 LG1 J 1 2.709 2.697 -11.291 1.00 0.00 C \r\n> HETATM 366 C11 LG1 J 1 3.622 1.801 -10.784 1.00 0.00 C \r\n> HETATM 367 O3 LG1 J 1 -3.751 7.495 -16.616 1.00 0.00 O \r\n> HETATM 368 C12 LG1 J 1 4.289 1.269 -12.984 1.00 0.00 C \r\n> HETATM 369 C13 LG1 J 1 2.607 4.792 -15.208 1.00 0.00 C \r\n> HETATM 370 C14 LG1 J 1 4.400 1.072 -11.640 1.00 0.00 C \r\n> HETATM 371 C15 LG1 J 1 0.426 5.618 -14.203 1.00 0.00 C \r\n> HETATM 372 H13 LG1 J 1 -4.905 9.265 -17.527 1.00 0.00 H \r\n> HETATM 373 H1 LG1 J 1 -2.112 10.100 -16.238 1.00 0.00 H \r\n> HETATM 374 H2 LG1 J 1 -2.636 9.453 -14.908 1.00 0.00 H \r\n> HETATM 375 H3 LG1 J 1 3.326 2.290 -14.408 1.00 0.00 H \r\n> HETATM 376 H4 LG1 J 1 0.852 3.963 -12.527 1.00 0.00 H \r\n> HETATM 377 H5 LG1 J 1 2.164 3.168 -10.703 1.00 0.00 H \r\n> HETATM 378 H6 LG1 J 1 3.711 1.691 -9.865 1.00 0.00 H \r\n> HETATM 379 H7 LG1 J 1 4.829 0.784 -13.566 1.00 0.00 H \r\n> HETATM 380 H8 LG1 J 1 3.419 4.403 -14.873 1.00 0.00 H \r\n> HETATM 381 H9 LG1 J 1 2.764 5.710 -15.442 1.00 0.00 H \r\n> HETATM 382 H10 LG1 J 1 2.318 4.308 -15.985 1.00 0.00 H \r\n> HETATM 383 H11 LG1 J 1 5.001 0.445 -11.309 1.00 0.00 H \r\n> HETATM 384 H12 LG1 J 1 -0.173 5.516 -13.498 1.00 0.00 H \r\n> TER \r\n> HETATM 386 S1 LG1 K 1 -1.477 7.082 0.982 1.00 0.00 S \r\n> HETATM 387 S2 LG1 K 1 -2.642 9.301 -0.596 1.00 0.00 S \r\n> HETATM 388 N1 LG1 K 1 -3.563 8.355 1.728 1.00 0.00 N \r\n> HETATM 389 O1 LG1 K 1 -6.586 9.602 0.436 1.00 0.00 O \r\n> HETATM 390 C1 LG1 K 1 -2.233 6.572 2.478 1.00 0.00 C \r\n> HETATM 391 O2 LG1 K 1 -4.209 7.283 3.636 1.00 0.00 O \r\n> HETATM 392 C2 LG1 K 1 -2.653 8.322 0.703 1.00 0.00 C \r\n> HETATM 393 C3 LG1 K 1 -4.687 9.265 1.728 1.00 0.00 C \r\n> HETATM 394 C4 LG1 K 1 1.079 2.173 4.061 1.00 0.00 C \r\n> HETATM 395 C5 LG1 K 1 -0.722 3.896 4.462 1.00 0.00 C \r\n> HETATM 396 C6 LG1 K 1 -3.426 7.390 2.722 1.00 0.00 C \r\n> HETATM 397 C7 LG1 K 1 0.267 2.917 4.904 1.00 0.00 C \r\n> HETATM 398 C8 LG1 K 1 -0.770 4.720 3.400 1.00 0.00 C \r\n> HETATM 399 C9 LG1 K 1 -5.852 8.686 0.987 1.00 0.00 C \r\n> HETATM 400 C10 LG1 K 1 0.397 2.697 6.258 1.00 0.00 C \r\n> HETATM 401 C11 LG1 K 1 1.310 1.801 6.766 1.00 0.00 C \r\n> HETATM 402 O3 LG1 K 1 -6.064 7.495 0.934 1.00 0.00 O \r\n> HETATM 403 C12 LG1 K 1 1.976 1.269 4.566 1.00 0.00 C \r\n> HETATM 404 C13 LG1 K 1 0.294 4.792 2.342 1.00 0.00 C \r\n> HETATM 405 C14 LG1 K 1 2.087 1.072 5.910 1.00 0.00 C \r\n> HETATM 406 C15 LG1 K 1 -1.887 5.618 3.346 1.00 0.00 C \r\n> HETATM 407 H13 LG1 K 1 -7.217 9.265 0.023 1.00 0.00 H \r\n> HETATM 408 H1 LG1 K 1 -4.425 10.100 1.312 1.00 0.00 H \r\n> HETATM 409 H2 LG1 K 1 -4.948 9.453 2.642 1.00 0.00 H \r\n> HETATM 410 H3 LG1 K 1 1.014 2.290 3.142 1.00 0.00 H \r\n> HETATM 411 H4 LG1 K 1 -1.461 3.963 5.023 1.00 0.00 H \r\n> HETATM 412 H5 LG1 K 1 -0.149 3.168 6.847 1.00 0.00 H \r\n> HETATM 413 H6 LG1 K 1 1.398 1.691 7.685 1.00 0.00 H \r\n> HETATM 414 H7 LG1 K 1 2.516 0.784 3.984 1.00 0.00 H \r\n> HETATM 415 H8 LG1 K 1 1.106 4.403 2.677 1.00 0.00 H \r\n> HETATM 416 H9 LG1 K 1 0.451 5.710 2.108 1.00 0.00 H \r\n> HETATM 417 H10 LG1 K 1 0.005 4.308 1.565 1.00 0.00 H \r\n> HETATM 418 H11 LG1 K 1 2.689 0.445 6.241 1.00 0.00 H \r\n> HETATM 419 H12 LG1 K 1 -2.485 5.516 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 421 S1 LG1 L 1 0.836 12.418 -16.568 1.00 0.00 S \r\n> HETATM 422 S2 LG1 L 1 -0.329 14.636 -18.145 1.00 0.00 S \r\n> HETATM 423 N1 LG1 L 1 -1.251 13.690 -15.822 1.00 0.00 N \r\n> HETATM 424 O1 LG1 L 1 -4.274 14.937 -17.114 1.00 0.00 O \r\n> HETATM 425 C1 LG1 L 1 0.079 11.907 -15.071 1.00 0.00 C \r\n> HETATM 426 O2 LG1 L 1 -1.896 12.618 -13.914 1.00 0.00 O \r\n> HETATM 427 C2 LG1 L 1 -0.340 13.657 -16.847 1.00 0.00 C \r\n> HETATM 428 C3 LG1 L 1 -2.375 14.600 -15.822 1.00 0.00 C \r\n> HETATM 429 C4 LG1 L 1 3.392 7.508 -13.489 1.00 0.00 C \r\n> HETATM 430 C5 LG1 L 1 1.591 9.231 -13.088 1.00 0.00 C \r\n> HETATM 431 C6 LG1 L 1 -1.113 12.726 -14.828 1.00 0.00 C \r\n> HETATM 432 C7 LG1 L 1 2.579 8.252 -12.646 1.00 0.00 C \r\n> HETATM 433 C8 LG1 L 1 1.543 10.055 -14.150 1.00 0.00 C \r\n> HETATM 434 C9 LG1 L 1 -3.540 14.021 -16.563 1.00 0.00 C \r\n> HETATM 435 C10 LG1 L 1 2.709 8.032 -11.291 1.00 0.00 C \r\n> HETATM 436 C11 LG1 L 1 3.622 7.136 -10.784 1.00 0.00 C \r\n> HETATM 437 O3 LG1 L 1 -3.751 12.830 -16.616 1.00 0.00 O \r\n> HETATM 438 C12 LG1 L 1 4.289 6.604 -12.984 1.00 0.00 C \r\n> HETATM 439 C13 LG1 L 1 2.607 10.128 -15.208 1.00 0.00 C \r\n> HETATM 440 C14 LG1 L 1 4.400 6.407 -11.640 1.00 0.00 C \r\n> HETATM 441 C15 LG1 L 1 0.426 10.953 -14.203 1.00 0.00 C \r\n> HETATM 442 H13 LG1 L 1 -4.905 14.600 -17.527 1.00 0.00 H \r\n> HETATM 443 H1 LG1 L 1 -2.112 15.436 -16.238 1.00 0.00 H \r\n> HETATM 444 H2 LG1 L 1 -2.636 14.788 -14.908 1.00 0.00 H \r\n> HETATM 445 H3 LG1 L 1 3.326 7.625 -14.408 1.00 0.00 H \r\n> HETATM 446 H4 LG1 L 1 0.852 9.298 -12.527 1.00 0.00 H \r\n> HETATM 447 H5 LG1 L 1 2.164 8.503 -10.703 1.00 0.00 H \r\n> HETATM 448 H6 LG1 L 1 3.711 7.026 -9.865 1.00 0.00 H \r\n> HETATM 449 H7 LG1 L 1 4.829 6.119 -13.566 1.00 0.00 H \r\n> HETATM 450 H8 LG1 L 1 3.419 9.739 -14.873 1.00 0.00 H \r\n> HETATM 451 H9 LG1 L 1 2.764 11.045 -15.442 1.00 0.00 H \r\n> HETATM 452 H10 LG1 L 1 2.318 9.643 -15.985 1.00 0.00 H \r\n> HETATM 453 H11 LG1 L 1 5.001 5.780 -11.309 1.00 0.00 H \r\n> HETATM 454 H12 LG1 L 1 -0.173 10.851 -13.498 1.00 0.00 H \r\n> TER \r\n> HETATM 456 S1 LG1 M 1 -1.477 12.418 0.982 1.00 0.00 S \r\n> HETATM 457 S2 LG1 M 1 -2.642 14.636 -0.596 1.00 0.00 S \r\n> HETATM 458 N1 LG1 M 1 -3.563 13.690 1.728 1.00 0.00 N \r\n> HETATM 459 O1 LG1 M 1 -6.586 14.937 0.436 1.00 0.00 O \r\n> HETATM 460 C1 LG1 M 1 -2.233 11.907 2.478 1.00 0.00 C \r\n> HETATM 461 O2 LG1 M 1 -4.209 12.618 3.636 1.00 0.00 O \r\n> HETATM 462 C2 LG1 M 1 -2.653 13.657 0.703 1.00 0.00 C \r\n> HETATM 463 C3 LG1 M 1 -4.687 14.600 1.728 1.00 0.00 C \r\n> HETATM 464 C4 LG1 M 1 1.079 7.508 4.061 1.00 0.00 C \r\n> HETATM 465 C5 LG1 M 1 -0.722 9.231 4.462 1.00 0.00 C \r\n> HETATM 466 C6 LG1 M 1 -3.426 12.726 2.722 1.00 0.00 C \r\n> HETATM 467 C7 LG1 M 1 0.267 8.252 4.904 1.00 0.00 C \r\n> HETATM 468 C8 LG1 M 1 -0.770 10.055 3.400 1.00 0.00 C \r\n> HETATM 469 C9 LG1 M 1 -5.852 14.021 0.987 1.00 0.00 C \r\n> HETATM 470 C10 LG1 M 1 0.397 8.032 6.258 1.00 0.00 C \r\n> HETATM 471 C11 LG1 M 1 1.310 7.136 6.766 1.00 0.00 C \r\n> HETATM 472 O3 LG1 M 1 -6.064 12.830 0.934 1.00 0.00 O \r\n> HETATM 473 C12 LG1 M 1 1.976 6.604 4.566 1.00 0.00 C \r\n> HETATM 474 C13 LG1 M 1 0.294 10.128 2.342 1.00 0.00 C \r\n> HETATM 475 C14 LG1 M 1 2.087 6.407 5.910 1.00 0.00 C \r\n> HETATM 476 C15 LG1 M 1 -1.887 10.953 3.346 1.00 0.00 C \r\n> HETATM 477 H13 LG1 M 1 -7.217 14.600 0.023 1.00 0.00 H \r\n> HETATM 478 H1 LG1 M 1 -4.425 15.436 1.312 1.00 0.00 H \r\n> HETATM 479 H2 LG1 M 1 -4.948 14.788 2.642 1.00 0.00 H \r\n> HETATM 480 H3 LG1 M 1 1.014 7.625 3.142 1.00 0.00 H \r\n> HETATM 481 H4 LG1 M 1 -1.461 9.298 5.023 1.00 0.00 H \r\n> HETATM 482 H5 LG1 M 1 -0.149 8.503 6.847 1.00 0.00 H \r\n> HETATM 483 H6 LG1 M 1 1.398 7.026 7.685 1.00 0.00 H \r\n> HETATM 484 H7 LG1 M 1 2.516 6.119 3.984 1.00 0.00 H \r\n> HETATM 485 H8 LG1 M 1 1.106 9.739 2.677 1.00 0.00 H \r\n> HETATM 486 H9 LG1 M 1 0.451 11.045 2.108 1.00 0.00 H \r\n> HETATM 487 H10 LG1 M 1 0.005 9.643 1.565 1.00 0.00 H \r\n> HETATM 488 H11 LG1 M 1 2.689 5.780 6.241 1.00 0.00 H \r\n> HETATM 489 H12 LG1 M 1 -2.485 10.851 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 491 S1 LG1 N 1 13.213 -8.924 0.982 1.00 0.00 S \r\n> HETATM 492 S2 LG1 N 1 12.048 -6.705 -0.596 1.00 0.00 S \r\n> HETATM 493 N1 LG1 N 1 11.127 -7.651 1.728 1.00 0.00 N \r\n> HETATM 494 O1 LG1 N 1 8.104 -6.404 0.436 1.00 0.00 O \r\n> HETATM 495 C1 LG1 N 1 12.457 -9.434 2.478 1.00 0.00 C \r\n> HETATM 496 O2 LG1 N 1 10.482 -8.723 3.636 1.00 0.00 O \r\n> HETATM 497 C2 LG1 N 1 12.038 -7.684 0.703 1.00 0.00 C \r\n> HETATM 498 C3 LG1 N 1 10.003 -6.741 1.728 1.00 0.00 C \r\n> HETATM 499 C4 LG1 N 1 15.770 -13.833 4.061 1.00 0.00 C \r\n> HETATM 500 C5 LG1 N 1 13.968 -12.110 4.462 1.00 0.00 C \r\n> HETATM 501 C6 LG1 N 1 11.265 -8.615 2.722 1.00 0.00 C \r\n> HETATM 502 C7 LG1 N 1 14.957 -13.089 4.904 1.00 0.00 C \r\n> HETATM 503 C8 LG1 N 1 13.921 -11.286 3.400 1.00 0.00 C \r\n> HETATM 504 C9 LG1 N 1 8.838 -7.320 0.987 1.00 0.00 C \r\n> HETATM 505 C10 LG1 N 1 15.087 -13.309 6.258 1.00 0.00 C \r\n> HETATM 506 C11 LG1 N 1 16.000 -14.205 6.766 1.00 0.00 C \r\n> HETATM 507 O3 LG1 N 1 8.626 -8.511 0.934 1.00 0.00 O \r\n> HETATM 508 C12 LG1 N 1 16.667 -14.737 4.566 1.00 0.00 C \r\n> HETATM 509 C13 LG1 N 1 14.984 -11.214 2.342 1.00 0.00 C \r\n> HETATM 510 C14 LG1 N 1 16.778 -14.934 5.910 1.00 0.00 C \r\n> HETATM 511 C15 LG1 N 1 12.803 -10.388 3.346 1.00 0.00 C \r\n> HETATM 512 H13 LG1 N 1 7.473 -6.741 0.023 1.00 0.00 H \r\n> HETATM 513 H1 LG1 N 1 10.266 -5.906 1.312 1.00 0.00 H \r\n> HETATM 514 H2 LG1 N 1 9.742 -6.553 2.642 1.00 0.00 H \r\n> HETATM 515 H3 LG1 N 1 15.704 -13.716 3.142 1.00 0.00 H \r\n> HETATM 516 H4 LG1 N 1 13.230 -12.043 5.023 1.00 0.00 H \r\n> HETATM 517 H5 LG1 N 1 14.542 -12.838 6.847 1.00 0.00 H \r\n> HETATM 518 H6 LG1 N 1 16.089 -14.315 7.685 1.00 0.00 H \r\n> HETATM 519 H7 LG1 N 1 17.207 -15.222 3.984 1.00 0.00 H \r\n> HETATM 520 H8 LG1 N 1 15.797 -11.602 2.677 1.00 0.00 H \r\n> HETATM 521 H9 LG1 N 1 15.142 -10.296 2.108 1.00 0.00 H \r\n> HETATM 522 H10 LG1 N 1 14.695 -11.698 1.565 1.00 0.00 H \r\n> HETATM 523 H11 LG1 N 1 17.379 -15.561 6.241 1.00 0.00 H \r\n> HETATM 524 H12 LG1 N 1 12.205 -10.490 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 526 S1 LG1 O 1 13.213 -3.588 0.982 1.00 0.00 S \r\n> HETATM 527 S2 LG1 O 1 12.048 -1.370 -0.596 1.00 0.00 S \r\n> HETATM 528 N1 LG1 O 1 11.127 -2.315 1.728 1.00 0.00 N \r\n> HETATM 529 O1 LG1 O 1 8.104 -1.069 0.436 1.00 0.00 O \r\n> HETATM 530 C1 LG1 O 1 12.457 -4.099 2.478 1.00 0.00 C \r\n> HETATM 531 O2 LG1 O 1 10.482 -3.388 3.636 1.00 0.00 O \r\n> HETATM 532 C2 LG1 O 1 12.038 -2.348 0.703 1.00 0.00 C \r\n> HETATM 533 C3 LG1 O 1 10.003 -1.406 1.728 1.00 0.00 C \r\n> HETATM 534 C4 LG1 O 1 15.770 -8.498 4.061 1.00 0.00 C \r\n> HETATM 535 C5 LG1 O 1 13.968 -6.775 4.462 1.00 0.00 C \r\n> HETATM 536 C6 LG1 O 1 11.265 -3.280 2.722 1.00 0.00 C \r\n> HETATM 537 C7 LG1 O 1 14.957 -7.754 4.904 1.00 0.00 C \r\n> HETATM 538 C8 LG1 O 1 13.921 -5.951 3.400 1.00 0.00 C \r\n> HETATM 539 C9 LG1 O 1 8.838 -1.985 0.987 1.00 0.00 C \r\n> HETATM 540 C10 LG1 O 1 15.087 -7.974 6.258 1.00 0.00 C \r\n> HETATM 541 C11 LG1 O 1 16.000 -8.870 6.766 1.00 0.00 C \r\n> HETATM 542 O3 LG1 O 1 8.626 -3.176 0.934 1.00 0.00 O \r\n> HETATM 543 C12 LG1 O 1 16.667 -9.402 4.566 1.00 0.00 C \r\n> HETATM 544 C13 LG1 O 1 14.984 -5.878 2.342 1.00 0.00 C \r\n> HETATM 545 C14 LG1 O 1 16.778 -9.599 5.910 1.00 0.00 C \r\n> HETATM 546 C15 LG1 O 1 12.803 -5.053 3.346 1.00 0.00 C \r\n> HETATM 547 H13 LG1 O 1 7.473 -1.406 0.023 1.00 0.00 H \r\n> HETATM 548 H1 LG1 O 1 10.266 -0.570 1.312 1.00 0.00 H \r\n> HETATM 549 H2 LG1 O 1 9.742 -1.218 2.642 1.00 0.00 H \r\n> HETATM 550 H3 LG1 O 1 15.704 -8.381 3.142 1.00 0.00 H \r\n> HETATM 551 H4 LG1 O 1 13.230 -6.708 5.023 1.00 0.00 H \r\n> HETATM 552 H5 LG1 O 1 14.542 -7.503 6.847 1.00 0.00 H \r\n> HETATM 553 H6 LG1 O 1 16.089 -8.980 7.685 1.00 0.00 H \r\n> HETATM 554 H7 LG1 O 1 17.207 -9.886 3.984 1.00 0.00 H \r\n> HETATM 555 H8 LG1 O 1 15.797 -6.267 2.677 1.00 0.00 H \r\n> HETATM 556 H9 LG1 O 1 15.142 -4.961 2.108 1.00 0.00 H \r\n> HETATM 557 H10 LG1 O 1 14.695 -6.363 1.565 1.00 0.00 H \r\n> HETATM 558 H11 LG1 O 1 17.379 -10.226 6.241 1.00 0.00 H \r\n> HETATM 559 H12 LG1 O 1 12.205 -5.154 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 561 S1 LG1 P 1 13.213 1.747 0.982 1.00 0.00 S \r\n> HETATM 562 S2 LG1 P 1 12.048 3.965 -0.596 1.00 0.00 S \r\n> HETATM 563 N1 LG1 P 1 11.127 3.020 1.728 1.00 0.00 N \r\n> HETATM 564 O1 LG1 P 1 8.104 4.266 0.436 1.00 0.00 O \r\n> HETATM 565 C1 LG1 P 1 12.457 1.237 2.478 1.00 0.00 C \r\n> HETATM 566 O2 LG1 P 1 10.482 1.948 3.636 1.00 0.00 O \r\n> HETATM 567 C2 LG1 P 1 12.038 2.987 0.703 1.00 0.00 C \r\n> HETATM 568 C3 LG1 P 1 10.003 3.929 1.728 1.00 0.00 C \r\n> HETATM 569 C4 LG1 P 1 15.770 -3.162 4.061 1.00 0.00 C \r\n> HETATM 570 C5 LG1 P 1 13.968 -1.440 4.462 1.00 0.00 C \r\n> HETATM 571 C6 LG1 P 1 11.265 2.055 2.722 1.00 0.00 C \r\n> HETATM 572 C7 LG1 P 1 14.957 -2.418 4.904 1.00 0.00 C \r\n> HETATM 573 C8 LG1 P 1 13.921 -0.616 3.400 1.00 0.00 C \r\n> HETATM 574 C9 LG1 P 1 8.838 3.351 0.987 1.00 0.00 C \r\n> HETATM 575 C10 LG1 P 1 15.087 -2.638 6.258 1.00 0.00 C \r\n> HETATM 576 C11 LG1 P 1 16.000 -3.534 6.766 1.00 0.00 C \r\n> HETATM 577 O3 LG1 P 1 8.626 2.159 0.934 1.00 0.00 O \r\n> HETATM 578 C12 LG1 P 1 16.667 -4.066 4.566 1.00 0.00 C \r\n> HETATM 579 C13 LG1 P 1 14.984 -0.543 2.342 1.00 0.00 C \r\n> HETATM 580 C14 LG1 P 1 16.778 -4.264 5.910 1.00 0.00 C \r\n> HETATM 581 C15 LG1 P 1 12.803 0.282 3.346 1.00 0.00 C \r\n> HETATM 582 H13 LG1 P 1 7.473 3.929 0.023 1.00 0.00 H \r\n> HETATM 583 H1 LG1 P 1 10.266 4.765 1.312 1.00 0.00 H \r\n> HETATM 584 H2 LG1 P 1 9.742 4.118 2.642 1.00 0.00 H \r\n> HETATM 585 H3 LG1 P 1 15.704 -3.045 3.142 1.00 0.00 H \r\n> HETATM 586 H4 LG1 P 1 13.230 -1.372 5.023 1.00 0.00 H \r\n> HETATM 587 H5 LG1 P 1 14.542 -2.168 6.847 1.00 0.00 H \r\n> HETATM 588 H6 LG1 P 1 16.089 -3.644 7.685 1.00 0.00 H \r\n> HETATM 589 H7 LG1 P 1 17.207 -4.551 3.984 1.00 0.00 H \r\n> HETATM 590 H8 LG1 P 1 15.797 -0.932 2.677 1.00 0.00 H \r\n> HETATM 591 H9 LG1 P 1 15.142 0.374 2.108 1.00 0.00 H \r\n> HETATM 592 H10 LG1 P 1 14.695 -1.027 1.565 1.00 0.00 H \r\n> HETATM 593 H11 LG1 P 1 17.379 -4.890 6.241 1.00 0.00 H \r\n> HETATM 594 H12 LG1 P 1 12.205 0.181 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 596 S1 LG1 Q 1 13.213 7.082 0.982 1.00 0.00 S \r\n> HETATM 597 S2 LG1 Q 1 12.048 9.301 -0.596 1.00 0.00 S \r\n> HETATM 598 N1 LG1 Q 1 11.127 8.355 1.728 1.00 0.00 N \r\n> HETATM 599 O1 LG1 Q 1 8.104 9.602 0.436 1.00 0.00 O \r\n> HETATM 600 C1 LG1 Q 1 12.457 6.572 2.478 1.00 0.00 C \r\n> HETATM 601 O2 LG1 Q 1 10.482 7.283 3.636 1.00 0.00 O \r\n> HETATM 602 C2 LG1 Q 1 12.038 8.322 0.703 1.00 0.00 C \r\n> HETATM 603 C3 LG1 Q 1 10.003 9.265 1.728 1.00 0.00 C \r\n> HETATM 604 C4 LG1 Q 1 15.770 2.173 4.061 1.00 0.00 C \r\n> HETATM 605 C5 LG1 Q 1 13.968 3.896 4.462 1.00 0.00 C \r\n> HETATM 606 C6 LG1 Q 1 11.265 7.390 2.722 1.00 0.00 C \r\n> HETATM 607 C7 LG1 Q 1 14.957 2.917 4.904 1.00 0.00 C \r\n> HETATM 608 C8 LG1 Q 1 13.921 4.720 3.400 1.00 0.00 C \r\n> HETATM 609 C9 LG1 Q 1 8.838 8.686 0.987 1.00 0.00 C \r\n> HETATM 610 C10 LG1 Q 1 15.087 2.697 6.258 1.00 0.00 C \r\n> HETATM 611 C11 LG1 Q 1 16.000 1.801 6.766 1.00 0.00 C \r\n> HETATM 612 O3 LG1 Q 1 8.626 7.495 0.934 1.00 0.00 O \r\n> HETATM 613 C12 LG1 Q 1 16.667 1.269 4.566 1.00 0.00 C \r\n> HETATM 614 C13 LG1 Q 1 14.984 4.792 2.342 1.00 0.00 C \r\n> HETATM 615 C14 LG1 Q 1 16.778 1.072 5.910 1.00 0.00 C \r\n> HETATM 616 C15 LG1 Q 1 12.803 5.618 3.346 1.00 0.00 C \r\n> HETATM 617 H13 LG1 Q 1 7.473 9.265 0.023 1.00 0.00 H \r\n> HETATM 618 H1 LG1 Q 1 10.266 10.100 1.312 1.00 0.00 H \r\n> HETATM 619 H2 LG1 Q 1 9.742 9.453 2.642 1.00 0.00 H \r\n> HETATM 620 H3 LG1 Q 1 15.704 2.290 3.142 1.00 0.00 H \r\n> HETATM 621 H4 LG1 Q 1 13.230 3.963 5.023 1.00 0.00 H \r\n> HETATM 622 H5 LG1 Q 1 14.542 3.168 6.847 1.00 0.00 H \r\n> HETATM 623 H6 LG1 Q 1 16.089 1.691 7.685 1.00 0.00 H \r\n> HETATM 624 H7 LG1 Q 1 17.207 0.784 3.984 1.00 0.00 H \r\n> HETATM 625 H8 LG1 Q 1 15.797 4.403 2.677 1.00 0.00 H \r\n> HETATM 626 H9 LG1 Q 1 15.142 5.710 2.108 1.00 0.00 H \r\n> HETATM 627 H10 LG1 Q 1 14.695 4.308 1.565 1.00 0.00 H \r\n> HETATM 628 H11 LG1 Q 1 17.379 0.445 6.241 1.00 0.00 H \r\n> HETATM 629 H12 LG1 Q 1 12.205 5.516 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 631 S1 LG1 R 1 13.213 12.418 0.982 1.00 0.00 S \r\n> HETATM 632 S2 LG1 R 1 12.048 14.636 -0.596 1.00 0.00 S \r\n> HETATM 633 N1 LG1 R 1 11.127 13.690 1.728 1.00 0.00 N \r\n> HETATM 634 O1 LG1 R 1 8.104 14.937 0.436 1.00 0.00 O \r\n> HETATM 635 C1 LG1 R 1 12.457 11.907 2.478 1.00 0.00 C \r\n> HETATM 636 O2 LG1 R 1 10.482 12.618 3.636 1.00 0.00 O \r\n> HETATM 637 C2 LG1 R 1 12.038 13.657 0.703 1.00 0.00 C \r\n> HETATM 638 C3 LG1 R 1 10.003 14.600 1.728 1.00 0.00 C \r\n> HETATM 639 C4 LG1 R 1 15.770 7.508 4.061 1.00 0.00 C \r\n> HETATM 640 C5 LG1 R 1 13.968 9.231 4.462 1.00 0.00 C \r\n> HETATM 641 C6 LG1 R 1 11.265 12.726 2.722 1.00 0.00 C \r\n> HETATM 642 C7 LG1 R 1 14.957 8.252 4.904 1.00 0.00 C \r\n> HETATM 643 C8 LG1 R 1 13.921 10.055 3.400 1.00 0.00 C \r\n> HETATM 644 C9 LG1 R 1 8.838 14.021 0.987 1.00 0.00 C \r\n> HETATM 645 C10 LG1 R 1 15.087 8.032 6.258 1.00 0.00 C \r\n> HETATM 646 C11 LG1 R 1 16.000 7.136 6.766 1.00 0.00 C \r\n> HETATM 647 O3 LG1 R 1 8.626 12.830 0.934 1.00 0.00 O \r\n> HETATM 648 C12 LG1 R 1 16.667 6.604 4.566 1.00 0.00 C \r\n> HETATM 649 C13 LG1 R 1 14.984 10.128 2.342 1.00 0.00 C \r\n> HETATM 650 C14 LG1 R 1 16.778 6.407 5.910 1.00 0.00 C \r\n> HETATM 651 C15 LG1 R 1 12.803 10.953 3.346 1.00 0.00 C \r\n> HETATM 652 H13 LG1 R 1 7.473 14.600 0.023 1.00 0.00 H \r\n> HETATM 653 H1 LG1 R 1 10.266 15.436 1.312 1.00 0.00 H \r\n> HETATM 654 H2 LG1 R 1 9.742 14.788 2.642 1.00 0.00 H \r\n> HETATM 655 H3 LG1 R 1 15.704 7.625 3.142 1.00 0.00 H \r\n> HETATM 656 H4 LG1 R 1 13.230 9.298 5.023 1.00 0.00 H \r\n> HETATM 657 H5 LG1 R 1 14.542 8.503 6.847 1.00 0.00 H \r\n> HETATM 658 H6 LG1 R 1 16.089 7.026 7.685 1.00 0.00 H \r\n> HETATM 659 H7 LG1 R 1 17.207 6.119 3.984 1.00 0.00 H \r\n> HETATM 660 H8 LG1 R 1 15.797 9.739 2.677 1.00 0.00 H \r\n> HETATM 661 H9 LG1 R 1 15.142 11.045 2.108 1.00 0.00 H \r\n> HETATM 662 H10 LG1 R 1 14.695 9.643 1.565 1.00 0.00 H \r\n> HETATM 663 H11 LG1 R 1 17.379 5.780 6.241 1.00 0.00 H \r\n> HETATM 664 H12 LG1 R 1 12.205 10.851 4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 666 S1 LG1 S 1 -4.721 -6.256 -9.758 1.00 0.00 S \r\n> HETATM 667 S2 LG1 S 1 -3.556 -4.038 -8.180 1.00 0.00 S \r\n> HETATM 668 N1 LG1 S 1 -2.635 -4.983 -10.503 1.00 0.00 N \r\n> HETATM 669 O1 LG1 S 1 0.388 -3.737 -9.212 1.00 0.00 O \r\n> HETATM 670 C1 LG1 S 1 -3.965 -6.766 -11.254 1.00 0.00 C \r\n> HETATM 671 O2 LG1 S 1 -1.990 -6.055 -12.411 1.00 0.00 O \r\n> HETATM 672 C2 LG1 S 1 -3.546 -5.016 -9.478 1.00 0.00 C \r\n> HETATM 673 C3 LG1 S 1 -1.511 -4.074 -10.503 1.00 0.00 C \r\n> HETATM 674 C4 LG1 S 1 -7.278 -11.165 -12.836 1.00 0.00 C \r\n> HETATM 675 C5 LG1 S 1 -5.476 -9.443 -13.237 1.00 0.00 C \r\n> HETATM 676 C6 LG1 S 1 -2.773 -5.948 -11.497 1.00 0.00 C \r\n> HETATM 677 C7 LG1 S 1 -6.465 -10.421 -13.679 1.00 0.00 C \r\n> HETATM 678 C8 LG1 S 1 -5.429 -8.619 -12.175 1.00 0.00 C \r\n> HETATM 679 C9 LG1 S 1 -0.346 -4.652 -9.762 1.00 0.00 C \r\n> HETATM 680 C10 LG1 S 1 -6.595 -10.641 -15.034 1.00 0.00 C \r\n> HETATM 681 C11 LG1 S 1 -7.508 -11.537 -15.541 1.00 0.00 C \r\n> HETATM 682 O3 LG1 S 1 -0.135 -5.844 -9.709 1.00 0.00 O \r\n> HETATM 683 C12 LG1 S 1 -8.175 -12.069 -13.341 1.00 0.00 C \r\n> HETATM 684 C13 LG1 S 1 -6.493 -8.546 -11.117 1.00 0.00 C \r\n> HETATM 685 C14 LG1 S 1 -8.286 -12.267 -14.685 1.00 0.00 C \r\n> HETATM 686 C15 LG1 S 1 -4.312 -7.721 -12.122 1.00 0.00 C \r\n> HETATM 687 H13 LG1 S 1 1.019 -4.073 -8.798 1.00 0.00 H \r\n> HETATM 688 H1 LG1 S 1 -1.774 -3.238 -10.087 1.00 0.00 H \r\n> HETATM 689 H2 LG1 S 1 -1.250 -3.885 -11.417 1.00 0.00 H \r\n> HETATM 690 H3 LG1 S 1 -7.212 -11.048 -11.917 1.00 0.00 H \r\n> HETATM 691 H4 LG1 S 1 -4.738 -9.375 -13.798 1.00 0.00 H \r\n> HETATM 692 H5 LG1 S 1 -6.050 -10.171 -15.622 1.00 0.00 H \r\n> HETATM 693 H6 LG1 S 1 -7.597 -11.647 -16.460 1.00 0.00 H \r\n> HETATM 694 H7 LG1 S 1 -8.715 -12.554 -12.759 1.00 0.00 H \r\n> HETATM 695 H8 LG1 S 1 -7.305 -8.935 -11.453 1.00 0.00 H \r\n> HETATM 696 H9 LG1 S 1 -6.650 -7.629 -10.883 1.00 0.00 H \r\n> HETATM 697 H10 LG1 S 1 -6.203 -9.030 -10.340 1.00 0.00 H \r\n> HETATM 698 H11 LG1 S 1 -8.887 -12.893 -15.017 1.00 0.00 H \r\n> HETATM 699 H12 LG1 S 1 -3.713 -7.822 -12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 701 S1 LG1 T 1 -7.034 -6.256 7.792 1.00 0.00 S \r\n> HETATM 702 S2 LG1 T 1 -5.869 -4.038 9.370 1.00 0.00 S \r\n> HETATM 703 N1 LG1 T 1 -4.948 -4.983 7.047 1.00 0.00 N \r\n> HETATM 704 O1 LG1 T 1 -1.925 -3.737 8.338 1.00 0.00 O \r\n> HETATM 705 C1 LG1 T 1 -6.278 -6.766 6.296 1.00 0.00 C \r\n> HETATM 706 O2 LG1 T 1 -4.303 -6.055 5.139 1.00 0.00 O \r\n> HETATM 707 C2 LG1 T 1 -5.858 -5.016 8.072 1.00 0.00 C \r\n> HETATM 708 C3 LG1 T 1 -3.824 -4.074 7.047 1.00 0.00 C \r\n> HETATM 709 C4 LG1 T 1 -9.591 -11.165 4.714 1.00 0.00 C \r\n> HETATM 710 C5 LG1 T 1 -7.789 -9.443 4.312 1.00 0.00 C \r\n> HETATM 711 C6 LG1 T 1 -5.085 -5.948 6.053 1.00 0.00 C \r\n> HETATM 712 C7 LG1 T 1 -8.778 -10.421 3.871 1.00 0.00 C \r\n> HETATM 713 C8 LG1 T 1 -7.741 -8.619 5.375 1.00 0.00 C \r\n> HETATM 714 C9 LG1 T 1 -2.659 -4.652 7.787 1.00 0.00 C \r\n> HETATM 715 C10 LG1 T 1 -8.908 -10.641 2.516 1.00 0.00 C \r\n> HETATM 716 C11 LG1 T 1 -9.821 -11.537 2.008 1.00 0.00 C \r\n> HETATM 717 O3 LG1 T 1 -2.447 -5.844 7.841 1.00 0.00 O \r\n> HETATM 718 C12 LG1 T 1 -10.488 -12.069 4.209 1.00 0.00 C \r\n> HETATM 719 C13 LG1 T 1 -8.805 -8.546 6.433 1.00 0.00 C \r\n> HETATM 720 C14 LG1 T 1 -10.598 -12.267 2.865 1.00 0.00 C \r\n> HETATM 721 C15 LG1 T 1 -6.624 -7.721 5.428 1.00 0.00 C \r\n> HETATM 722 H13 LG1 T 1 -1.294 -4.073 8.752 1.00 0.00 H \r\n> HETATM 723 H1 LG1 T 1 -4.086 -3.238 7.463 1.00 0.00 H \r\n> HETATM 724 H2 LG1 T 1 -3.563 -3.885 6.133 1.00 0.00 H \r\n> HETATM 725 H3 LG1 T 1 -9.525 -11.048 5.633 1.00 0.00 H \r\n> HETATM 726 H4 LG1 T 1 -7.050 -9.375 3.752 1.00 0.00 H \r\n> HETATM 727 H5 LG1 T 1 -8.362 -10.171 1.928 1.00 0.00 H \r\n> HETATM 728 H6 LG1 T 1 -9.909 -11.647 1.090 1.00 0.00 H \r\n> HETATM 729 H7 LG1 T 1 -11.027 -12.554 4.791 1.00 0.00 H \r\n> HETATM 730 H8 LG1 T 1 -9.617 -8.935 6.097 1.00 0.00 H \r\n> HETATM 731 H9 LG1 T 1 -8.962 -7.629 6.667 1.00 0.00 H \r\n> HETATM 732 H10 LG1 T 1 -8.516 -9.030 7.210 1.00 0.00 H \r\n> HETATM 733 H11 LG1 T 1 -11.200 -12.893 2.533 1.00 0.00 H \r\n> HETATM 734 H12 LG1 T 1 -6.026 -7.822 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 736 S1 LG1 U 1 -4.721 -0.921 -9.758 1.00 0.00 S \r\n> HETATM 737 S2 LG1 U 1 -3.556 1.298 -8.180 1.00 0.00 S \r\n> HETATM 738 N1 LG1 U 1 -2.635 0.352 -10.503 1.00 0.00 N \r\n> HETATM 739 O1 LG1 U 1 0.388 1.599 -9.212 1.00 0.00 O \r\n> HETATM 740 C1 LG1 U 1 -3.965 -1.431 -11.254 1.00 0.00 C \r\n> HETATM 741 O2 LG1 U 1 -1.990 -0.720 -12.411 1.00 0.00 O \r\n> HETATM 742 C2 LG1 U 1 -3.546 0.319 -9.478 1.00 0.00 C \r\n> HETATM 743 C3 LG1 U 1 -1.511 1.262 -10.503 1.00 0.00 C \r\n> HETATM 744 C4 LG1 U 1 -7.278 -5.830 -12.836 1.00 0.00 C \r\n> HETATM 745 C5 LG1 U 1 -5.476 -4.107 -13.237 1.00 0.00 C \r\n> HETATM 746 C6 LG1 U 1 -2.773 -0.613 -11.497 1.00 0.00 C \r\n> HETATM 747 C7 LG1 U 1 -6.465 -5.086 -13.679 1.00 0.00 C \r\n> HETATM 748 C8 LG1 U 1 -5.429 -3.283 -12.175 1.00 0.00 C \r\n> HETATM 749 C9 LG1 U 1 -0.346 0.683 -9.762 1.00 0.00 C \r\n> HETATM 750 C10 LG1 U 1 -6.595 -5.306 -15.034 1.00 0.00 C \r\n> HETATM 751 C11 LG1 U 1 -7.508 -6.202 -15.541 1.00 0.00 C \r\n> HETATM 752 O3 LG1 U 1 -0.135 -0.508 -9.709 1.00 0.00 O \r\n> HETATM 753 C12 LG1 U 1 -8.175 -6.734 -13.341 1.00 0.00 C \r\n> HETATM 754 C13 LG1 U 1 -6.493 -3.211 -11.117 1.00 0.00 C \r\n> HETATM 755 C14 LG1 U 1 -8.286 -6.931 -14.685 1.00 0.00 C \r\n> HETATM 756 C15 LG1 U 1 -4.312 -2.385 -12.122 1.00 0.00 C \r\n> HETATM 757 H13 LG1 U 1 1.019 1.262 -8.798 1.00 0.00 H \r\n> HETATM 758 H1 LG1 U 1 -1.774 2.097 -10.087 1.00 0.00 H \r\n> HETATM 759 H2 LG1 U 1 -1.250 1.450 -11.417 1.00 0.00 H \r\n> HETATM 760 H3 LG1 U 1 -7.212 -5.713 -11.917 1.00 0.00 H \r\n> HETATM 761 H4 LG1 U 1 -4.738 -4.040 -13.798 1.00 0.00 H \r\n> HETATM 762 H5 LG1 U 1 -6.050 -4.835 -15.622 1.00 0.00 H \r\n> HETATM 763 H6 LG1 U 1 -7.597 -6.312 -16.460 1.00 0.00 H \r\n> HETATM 764 H7 LG1 U 1 -8.715 -7.219 -12.759 1.00 0.00 H \r\n> HETATM 765 H8 LG1 U 1 -7.305 -3.600 -11.453 1.00 0.00 H \r\n> HETATM 766 H9 LG1 U 1 -6.650 -2.293 -10.883 1.00 0.00 H \r\n> HETATM 767 H10 LG1 U 1 -6.203 -3.695 -10.340 1.00 0.00 H \r\n> HETATM 768 H11 LG1 U 1 -8.887 -7.558 -15.017 1.00 0.00 H \r\n> HETATM 769 H12 LG1 U 1 -3.713 -2.487 -12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 771 S1 LG1 V 1 -7.034 -0.921 7.792 1.00 0.00 S \r\n> HETATM 772 S2 LG1 V 1 -5.869 1.298 9.370 1.00 0.00 S \r\n> HETATM 773 N1 LG1 V 1 -4.948 0.352 7.047 1.00 0.00 N \r\n> HETATM 774 O1 LG1 V 1 -1.925 1.599 8.338 1.00 0.00 O \r\n> HETATM 775 C1 LG1 V 1 -6.278 -1.431 6.296 1.00 0.00 C \r\n> HETATM 776 O2 LG1 V 1 -4.303 -0.720 5.139 1.00 0.00 O \r\n> HETATM 777 C2 LG1 V 1 -5.858 0.319 8.072 1.00 0.00 C \r\n> HETATM 778 C3 LG1 V 1 -3.824 1.262 7.047 1.00 0.00 C \r\n> HETATM 779 C4 LG1 V 1 -9.591 -5.830 4.714 1.00 0.00 C \r\n> HETATM 780 C5 LG1 V 1 -7.789 -4.107 4.312 1.00 0.00 C \r\n> HETATM 781 C6 LG1 V 1 -5.085 -0.613 6.053 1.00 0.00 C \r\n> HETATM 782 C7 LG1 V 1 -8.778 -5.086 3.871 1.00 0.00 C \r\n> HETATM 783 C8 LG1 V 1 -7.741 -3.283 5.375 1.00 0.00 C \r\n> HETATM 784 C9 LG1 V 1 -2.659 0.683 7.787 1.00 0.00 C \r\n> HETATM 785 C10 LG1 V 1 -8.908 -5.306 2.516 1.00 0.00 C \r\n> HETATM 786 C11 LG1 V 1 -9.821 -6.202 2.008 1.00 0.00 C \r\n> HETATM 787 O3 LG1 V 1 -2.447 -0.508 7.841 1.00 0.00 O \r\n> HETATM 788 C12 LG1 V 1 -10.488 -6.734 4.209 1.00 0.00 C \r\n> HETATM 789 C13 LG1 V 1 -8.805 -3.211 6.433 1.00 0.00 C \r\n> HETATM 790 C14 LG1 V 1 -10.598 -6.931 2.865 1.00 0.00 C \r\n> HETATM 791 C15 LG1 V 1 -6.624 -2.385 5.428 1.00 0.00 C \r\n> HETATM 792 H13 LG1 V 1 -1.294 1.262 8.752 1.00 0.00 H \r\n> HETATM 793 H1 LG1 V 1 -4.086 2.097 7.463 1.00 0.00 H \r\n> HETATM 794 H2 LG1 V 1 -3.563 1.450 6.133 1.00 0.00 H \r\n> HETATM 795 H3 LG1 V 1 -9.525 -5.713 5.633 1.00 0.00 H \r\n> HETATM 796 H4 LG1 V 1 -7.050 -4.040 3.752 1.00 0.00 H \r\n> HETATM 797 H5 LG1 V 1 -8.362 -4.835 1.928 1.00 0.00 H \r\n> HETATM 798 H6 LG1 V 1 -9.909 -6.312 1.090 1.00 0.00 H \r\n> HETATM 799 H7 LG1 V 1 -11.027 -7.219 4.791 1.00 0.00 H \r\n> HETATM 800 H8 LG1 V 1 -9.617 -3.600 6.097 1.00 0.00 H \r\n> HETATM 801 H9 LG1 V 1 -8.962 -2.293 6.667 1.00 0.00 H \r\n> HETATM 802 H10 LG1 V 1 -8.516 -3.695 7.210 1.00 0.00 H \r\n> HETATM 803 H11 LG1 V 1 -11.200 -7.558 2.533 1.00 0.00 H \r\n> HETATM 804 H12 LG1 V 1 -6.026 -2.487 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 806 S1 LG1 W 1 -4.721 4.415 -9.758 1.00 0.00 S \r\n> HETATM 807 S2 LG1 W 1 -3.556 6.633 -8.180 1.00 0.00 S \r\n> HETATM 808 N1 LG1 W 1 -2.635 5.688 -10.503 1.00 0.00 N \r\n> HETATM 809 O1 LG1 W 1 0.388 6.934 -9.212 1.00 0.00 O \r\n> HETATM 810 C1 LG1 W 1 -3.965 3.904 -11.254 1.00 0.00 C \r\n> HETATM 811 O2 LG1 W 1 -1.990 4.615 -12.411 1.00 0.00 O \r\n> HETATM 812 C2 LG1 W 1 -3.546 5.654 -9.478 1.00 0.00 C \r\n> HETATM 813 C3 LG1 W 1 -1.511 6.597 -10.503 1.00 0.00 C \r\n> HETATM 814 C4 LG1 W 1 -7.278 -0.495 -12.836 1.00 0.00 C \r\n> HETATM 815 C5 LG1 W 1 -5.476 1.228 -13.237 1.00 0.00 C \r\n> HETATM 816 C6 LG1 W 1 -2.773 4.723 -11.497 1.00 0.00 C \r\n> HETATM 817 C7 LG1 W 1 -6.465 0.249 -13.679 1.00 0.00 C \r\n> HETATM 818 C8 LG1 W 1 -5.429 2.052 -12.175 1.00 0.00 C \r\n> HETATM 819 C9 LG1 W 1 -0.346 6.018 -9.762 1.00 0.00 C \r\n> HETATM 820 C10 LG1 W 1 -6.595 0.029 -15.034 1.00 0.00 C \r\n> HETATM 821 C11 LG1 W 1 -7.508 -0.867 -15.541 1.00 0.00 C \r\n> HETATM 822 O3 LG1 W 1 -0.135 4.827 -9.709 1.00 0.00 O \r\n> HETATM 823 C12 LG1 W 1 -8.175 -1.399 -13.341 1.00 0.00 C \r\n> HETATM 824 C13 LG1 W 1 -6.493 2.125 -11.117 1.00 0.00 C \r\n> HETATM 825 C14 LG1 W 1 -8.286 -1.596 -14.685 1.00 0.00 C \r\n> HETATM 826 C15 LG1 W 1 -4.312 2.950 -12.122 1.00 0.00 C \r\n> HETATM 827 H13 LG1 W 1 1.019 6.597 -8.798 1.00 0.00 H \r\n> HETATM 828 H1 LG1 W 1 -1.774 7.433 -10.087 1.00 0.00 H \r\n> HETATM 829 H2 LG1 W 1 -1.250 6.785 -11.417 1.00 0.00 H \r\n> HETATM 830 H3 LG1 W 1 -7.212 -0.378 -11.917 1.00 0.00 H \r\n> HETATM 831 H4 LG1 W 1 -4.738 1.295 -13.798 1.00 0.00 H \r\n> HETATM 832 H5 LG1 W 1 -6.050 0.500 -15.622 1.00 0.00 H \r\n> HETATM 833 H6 LG1 W 1 -7.597 -0.977 -16.460 1.00 0.00 H \r\n> HETATM 834 H7 LG1 W 1 -8.715 -1.884 -12.759 1.00 0.00 H \r\n> HETATM 835 H8 LG1 W 1 -7.305 1.736 -11.453 1.00 0.00 H \r\n> HETATM 836 H9 LG1 W 1 -6.650 3.042 -10.883 1.00 0.00 H \r\n> HETATM 837 H10 LG1 W 1 -6.203 1.640 -10.340 1.00 0.00 H \r\n> HETATM 838 H11 LG1 W 1 -8.887 -2.223 -15.017 1.00 0.00 H \r\n> HETATM 839 H12 LG1 W 1 -3.713 2.848 -12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 841 S1 LG1 Y 1 -7.034 4.415 7.792 1.00 0.00 S \r\n> HETATM 842 S2 LG1 Y 1 -5.869 6.633 9.370 1.00 0.00 S \r\n> HETATM 843 N1 LG1 Y 1 -4.948 5.688 7.047 1.00 0.00 N \r\n> HETATM 844 O1 LG1 Y 1 -1.925 6.934 8.338 1.00 0.00 O \r\n> HETATM 845 C1 LG1 Y 1 -6.278 3.904 6.296 1.00 0.00 C \r\n> HETATM 846 O2 LG1 Y 1 -4.303 4.615 5.139 1.00 0.00 O \r\n> HETATM 847 C2 LG1 Y 1 -5.858 5.654 8.072 1.00 0.00 C \r\n> HETATM 848 C3 LG1 Y 1 -3.824 6.597 7.047 1.00 0.00 C \r\n> HETATM 849 C4 LG1 Y 1 -9.591 -0.495 4.714 1.00 0.00 C \r\n> HETATM 850 C5 LG1 Y 1 -7.789 1.228 4.312 1.00 0.00 C \r\n> HETATM 851 C6 LG1 Y 1 -5.085 4.723 6.053 1.00 0.00 C \r\n> HETATM 852 C7 LG1 Y 1 -8.778 0.249 3.871 1.00 0.00 C \r\n> HETATM 853 C8 LG1 Y 1 -7.741 2.052 5.375 1.00 0.00 C \r\n> HETATM 854 C9 LG1 Y 1 -2.659 6.018 7.787 1.00 0.00 C \r\n> HETATM 855 C10 LG1 Y 1 -8.908 0.029 2.516 1.00 0.00 C \r\n> HETATM 856 C11 LG1 Y 1 -9.821 -0.867 2.008 1.00 0.00 C \r\n> HETATM 857 O3 LG1 Y 1 -2.447 4.827 7.841 1.00 0.00 O \r\n> HETATM 858 C12 LG1 Y 1 -10.488 -1.399 4.209 1.00 0.00 C \r\n> HETATM 859 C13 LG1 Y 1 -8.805 2.125 6.433 1.00 0.00 C \r\n> HETATM 860 C14 LG1 Y 1 -10.598 -1.596 2.865 1.00 0.00 C \r\n> HETATM 861 C15 LG1 Y 1 -6.624 2.950 5.428 1.00 0.00 C \r\n> HETATM 862 H13 LG1 Y 1 -1.294 6.597 8.752 1.00 0.00 H \r\n> HETATM 863 H1 LG1 Y 1 -4.086 7.433 7.463 1.00 0.00 H \r\n> HETATM 864 H2 LG1 Y 1 -3.563 6.785 6.133 1.00 0.00 H \r\n> HETATM 865 H3 LG1 Y 1 -9.525 -0.378 5.633 1.00 0.00 H \r\n> HETATM 866 H4 LG1 Y 1 -7.050 1.295 3.752 1.00 0.00 H \r\n> HETATM 867 H5 LG1 Y 1 -8.362 0.500 1.928 1.00 0.00 H \r\n> HETATM 868 H6 LG1 Y 1 -9.909 -0.977 1.090 1.00 0.00 H \r\n> HETATM 869 H7 LG1 Y 1 -11.027 -1.884 4.791 1.00 0.00 H \r\n> HETATM 870 H8 LG1 Y 1 -9.617 1.736 6.097 1.00 0.00 H \r\n> HETATM 871 H9 LG1 Y 1 -8.962 3.042 6.667 1.00 0.00 H \r\n> HETATM 872 H10 LG1 Y 1 -8.516 1.640 7.210 1.00 0.00 H \r\n> HETATM 873 H11 LG1 Y 1 -11.200 -2.223 2.533 1.00 0.00 H \r\n> HETATM 874 H12 LG1 Y 1 -6.026 2.848 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 876 S1 LG1 Z 1 -4.721 9.750 -9.758 1.00 0.00 S \r\n> HETATM 877 S2 LG1 Z 1 -3.556 11.968 -8.180 1.00 0.00 S \r\n> HETATM 878 N1 LG1 Z 1 -2.635 11.023 -10.503 1.00 0.00 N \r\n> HETATM 879 O1 LG1 Z 1 0.388 12.269 -9.212 1.00 0.00 O \r\n> HETATM 880 C1 LG1 Z 1 -3.965 9.239 -11.254 1.00 0.00 C \r\n> HETATM 881 O2 LG1 Z 1 -1.990 9.951 -12.411 1.00 0.00 O \r\n> HETATM 882 C2 LG1 Z 1 -3.546 10.990 -9.478 1.00 0.00 C \r\n> HETATM 883 C3 LG1 Z 1 -1.511 11.932 -10.503 1.00 0.00 C \r\n> HETATM 884 C4 LG1 Z 1 -7.278 4.841 -12.836 1.00 0.00 C \r\n> HETATM 885 C5 LG1 Z 1 -5.476 6.563 -13.237 1.00 0.00 C \r\n> HETATM 886 C6 LG1 Z 1 -2.773 10.058 -11.497 1.00 0.00 C \r\n> HETATM 887 C7 LG1 Z 1 -6.465 5.584 -13.679 1.00 0.00 C \r\n> HETATM 888 C8 LG1 Z 1 -5.429 7.387 -12.175 1.00 0.00 C \r\n> HETATM 889 C9 LG1 Z 1 -0.346 11.354 -9.762 1.00 0.00 C \r\n> HETATM 890 C10 LG1 Z 1 -6.595 5.365 -15.034 1.00 0.00 C \r\n> HETATM 891 C11 LG1 Z 1 -7.508 4.469 -15.541 1.00 0.00 C \r\n> HETATM 892 O3 LG1 Z 1 -0.135 10.162 -9.709 1.00 0.00 O \r\n> HETATM 893 C12 LG1 Z 1 -8.175 3.937 -13.341 1.00 0.00 C \r\n> HETATM 894 C13 LG1 Z 1 -6.493 7.460 -11.117 1.00 0.00 C \r\n> HETATM 895 C14 LG1 Z 1 -8.286 3.739 -14.685 1.00 0.00 C \r\n> HETATM 896 C15 LG1 Z 1 -4.312 8.285 -12.122 1.00 0.00 C \r\n> HETATM 897 H13 LG1 Z 1 1.019 11.932 -8.798 1.00 0.00 H \r\n> HETATM 898 H1 LG1 Z 1 -1.774 12.768 -10.087 1.00 0.00 H \r\n> HETATM 899 H2 LG1 Z 1 -1.250 12.121 -11.417 1.00 0.00 H \r\n> HETATM 900 H3 LG1 Z 1 -7.212 4.958 -11.917 1.00 0.00 H \r\n> HETATM 901 H4 LG1 Z 1 -4.738 6.631 -13.798 1.00 0.00 H \r\n> HETATM 902 H5 LG1 Z 1 -6.050 5.835 -15.622 1.00 0.00 H \r\n> HETATM 903 H6 LG1 Z 1 -7.597 4.359 -16.460 1.00 0.00 H \r\n> HETATM 904 H7 LG1 Z 1 -8.715 3.452 -12.759 1.00 0.00 H \r\n> HETATM 905 H8 LG1 Z 1 -7.305 7.071 -11.453 1.00 0.00 H \r\n> HETATM 906 H9 LG1 Z 1 -6.650 8.377 -10.883 1.00 0.00 H \r\n> HETATM 907 H10 LG1 Z 1 -6.203 6.976 -10.340 1.00 0.00 H \r\n> HETATM 908 H11 LG1 Z 1 -8.887 3.112 -15.017 1.00 0.00 H \r\n> HETATM 909 H12 LG1 Z 1 -3.713 8.184 -12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 911 S1 LG1 0 1 -7.034 9.750 7.792 1.00 0.00 S \r\n> HETATM 912 S2 LG1 0 1 -5.869 11.968 9.370 1.00 0.00 S \r\n> HETATM 913 N1 LG1 0 1 -4.948 11.023 7.047 1.00 0.00 N \r\n> HETATM 914 O1 LG1 0 1 -1.925 12.269 8.338 1.00 0.00 O \r\n> HETATM 915 C1 LG1 0 1 -6.278 9.239 6.296 1.00 0.00 C \r\n> HETATM 916 O2 LG1 0 1 -4.303 9.951 5.139 1.00 0.00 O \r\n> HETATM 917 C2 LG1 0 1 -5.858 10.990 8.072 1.00 0.00 C \r\n> HETATM 918 C3 LG1 0 1 -3.824 11.932 7.047 1.00 0.00 C \r\n> HETATM 919 C4 LG1 0 1 -9.591 4.841 4.714 1.00 0.00 C \r\n> HETATM 920 C5 LG1 0 1 -7.789 6.563 4.312 1.00 0.00 C \r\n> HETATM 921 C6 LG1 0 1 -5.085 10.058 6.053 1.00 0.00 C \r\n> HETATM 922 C7 LG1 0 1 -8.778 5.584 3.871 1.00 0.00 C \r\n> HETATM 923 C8 LG1 0 1 -7.741 7.387 5.375 1.00 0.00 C \r\n> HETATM 924 C9 LG1 0 1 -2.659 11.354 7.787 1.00 0.00 C \r\n> HETATM 925 C10 LG1 0 1 -8.908 5.365 2.516 1.00 0.00 C \r\n> HETATM 926 C11 LG1 0 1 -9.821 4.469 2.008 1.00 0.00 C \r\n> HETATM 927 O3 LG1 0 1 -2.447 10.162 7.841 1.00 0.00 O \r\n> HETATM 928 C12 LG1 0 1 -10.488 3.937 4.209 1.00 0.00 C \r\n> HETATM 929 C13 LG1 0 1 -8.805 7.460 6.433 1.00 0.00 C \r\n> HETATM 930 C14 LG1 0 1 -10.598 3.739 2.865 1.00 0.00 C \r\n> HETATM 931 C15 LG1 0 1 -6.624 8.285 5.428 1.00 0.00 C \r\n> HETATM 932 H13 LG1 0 1 -1.294 11.932 8.752 1.00 0.00 H \r\n> HETATM 933 H1 LG1 0 1 -4.086 12.768 7.463 1.00 0.00 H \r\n> HETATM 934 H2 LG1 0 1 -3.563 12.121 6.133 1.00 0.00 H \r\n> HETATM 935 H3 LG1 0 1 -9.525 4.958 5.633 1.00 0.00 H \r\n> HETATM 936 H4 LG1 0 1 -7.050 6.631 3.752 1.00 0.00 H \r\n> HETATM 937 H5 LG1 0 1 -8.362 5.835 1.928 1.00 0.00 H \r\n> HETATM 938 H6 LG1 0 1 -9.909 4.359 1.090 1.00 0.00 H \r\n> HETATM 939 H7 LG1 0 1 -11.027 3.452 4.791 1.00 0.00 H \r\n> HETATM 940 H8 LG1 0 1 -9.617 7.071 6.097 1.00 0.00 H \r\n> HETATM 941 H9 LG1 0 1 -8.962 8.377 6.667 1.00 0.00 H \r\n> HETATM 942 H10 LG1 0 1 -8.516 6.976 7.210 1.00 0.00 H \r\n> HETATM 943 H11 LG1 0 1 -11.200 3.112 2.533 1.00 0.00 H \r\n> HETATM 944 H12 LG1 0 1 -6.026 8.184 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 946 S1 LG1 1 1 -7.034 15.085 7.792 1.00 0.00 S \r\n> HETATM 947 S2 LG1 1 1 -5.869 17.303 9.370 1.00 0.00 S \r\n> HETATM 948 N1 LG1 1 1 -4.948 16.358 7.047 1.00 0.00 N \r\n> HETATM 949 O1 LG1 1 1 -1.925 17.605 8.338 1.00 0.00 O \r\n> HETATM 950 C1 LG1 1 1 -6.278 14.575 6.296 1.00 0.00 C \r\n> HETATM 951 O2 LG1 1 1 -4.303 15.286 5.139 1.00 0.00 O \r\n> HETATM 952 C2 LG1 1 1 -5.858 16.325 8.072 1.00 0.00 C \r\n> HETATM 953 C3 LG1 1 1 -3.824 17.267 7.047 1.00 0.00 C \r\n> HETATM 954 C4 LG1 1 1 -9.591 10.176 4.714 1.00 0.00 C \r\n> HETATM 955 C5 LG1 1 1 -7.789 11.899 4.312 1.00 0.00 C \r\n> HETATM 956 C6 LG1 1 1 -5.085 15.393 6.053 1.00 0.00 C \r\n> HETATM 957 C7 LG1 1 1 -8.778 10.920 3.871 1.00 0.00 C \r\n> HETATM 958 C8 LG1 1 1 -7.741 12.723 5.375 1.00 0.00 C \r\n> HETATM 959 C9 LG1 1 1 -2.659 16.689 7.787 1.00 0.00 C \r\n> HETATM 960 C10 LG1 1 1 -8.908 10.700 2.516 1.00 0.00 C \r\n> HETATM 961 C11 LG1 1 1 -9.821 9.804 2.008 1.00 0.00 C \r\n> HETATM 962 O3 LG1 1 1 -2.447 15.498 7.841 1.00 0.00 O \r\n> HETATM 963 C12 LG1 1 1 -10.488 9.272 4.209 1.00 0.00 C \r\n> HETATM 964 C13 LG1 1 1 -8.805 12.795 6.433 1.00 0.00 C \r\n> HETATM 965 C14 LG1 1 1 -10.598 9.075 2.865 1.00 0.00 C \r\n> HETATM 966 C15 LG1 1 1 -6.624 13.621 5.428 1.00 0.00 C \r\n> HETATM 967 H13 LG1 1 1 -1.294 17.268 8.752 1.00 0.00 H \r\n> HETATM 968 H1 LG1 1 1 -4.086 18.103 7.463 1.00 0.00 H \r\n> HETATM 969 H2 LG1 1 1 -3.563 17.456 6.133 1.00 0.00 H \r\n> HETATM 970 H3 LG1 1 1 -9.525 10.293 5.633 1.00 0.00 H \r\n> HETATM 971 H4 LG1 1 1 -7.050 11.966 3.752 1.00 0.00 H \r\n> HETATM 972 H5 LG1 1 1 -8.362 11.171 1.928 1.00 0.00 H \r\n> HETATM 973 H6 LG1 1 1 -9.909 9.694 1.090 1.00 0.00 H \r\n> HETATM 974 H7 LG1 1 1 -11.027 8.787 4.791 1.00 0.00 H \r\n> HETATM 975 H8 LG1 1 1 -9.617 12.406 6.097 1.00 0.00 H \r\n> HETATM 976 H9 LG1 1 1 -8.962 13.713 6.667 1.00 0.00 H \r\n> HETATM 977 H10 LG1 1 1 -8.516 12.311 7.210 1.00 0.00 H \r\n> HETATM 978 H11 LG1 1 1 -11.200 8.448 2.533 1.00 0.00 H \r\n> HETATM 979 H12 LG1 1 1 -6.026 13.519 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 981 S1 LG1 2 1 7.656 -6.256 7.792 1.00 0.00 S \r\n> HETATM 982 S2 LG1 2 1 8.821 -4.038 9.370 1.00 0.00 S \r\n> HETATM 983 N1 LG1 2 1 9.743 -4.983 7.047 1.00 0.00 N \r\n> HETATM 984 O1 LG1 2 1 12.766 -3.737 8.338 1.00 0.00 O \r\n> HETATM 985 C1 LG1 2 1 8.413 -6.766 6.296 1.00 0.00 C \r\n> HETATM 986 O2 LG1 2 1 10.388 -6.055 5.139 1.00 0.00 O \r\n> HETATM 987 C2 LG1 2 1 8.832 -5.016 8.072 1.00 0.00 C \r\n> HETATM 988 C3 LG1 2 1 10.867 -4.074 7.047 1.00 0.00 C \r\n> HETATM 989 C4 LG1 2 1 5.100 -11.165 4.714 1.00 0.00 C \r\n> HETATM 990 C5 LG1 2 1 6.901 -9.443 4.312 1.00 0.00 C \r\n> HETATM 991 C6 LG1 2 1 9.605 -5.948 6.053 1.00 0.00 C \r\n> HETATM 992 C7 LG1 2 1 5.913 -10.421 3.871 1.00 0.00 C \r\n> HETATM 993 C8 LG1 2 1 6.949 -8.619 5.375 1.00 0.00 C \r\n> HETATM 994 C9 LG1 2 1 12.032 -4.652 7.787 1.00 0.00 C \r\n> HETATM 995 C10 LG1 2 1 5.783 -10.641 2.516 1.00 0.00 C \r\n> HETATM 996 C11 LG1 2 1 4.870 -11.537 2.008 1.00 0.00 C \r\n> HETATM 997 O3 LG1 2 1 12.243 -5.844 7.841 1.00 0.00 O \r\n> HETATM 998 C12 LG1 2 1 4.203 -12.069 4.209 1.00 0.00 C \r\n> HETATM 999 C13 LG1 2 1 5.885 -8.546 6.433 1.00 0.00 C \r\n> HETATM 1000 C14 LG1 2 1 4.092 -12.267 2.865 1.00 0.00 C \r\n> HETATM 1001 C15 LG1 2 1 8.066 -7.721 5.428 1.00 0.00 C \r\n> HETATM 1002 H13 LG1 2 1 13.397 -4.073 8.752 1.00 0.00 H \r\n> HETATM 1003 H1 LG1 2 1 10.604 -3.238 7.463 1.00 0.00 H \r\n> HETATM 1004 H2 LG1 2 1 11.128 -3.885 6.133 1.00 0.00 H \r\n> HETATM 1005 H3 LG1 2 1 5.166 -11.048 5.633 1.00 0.00 H \r\n> HETATM 1006 H4 LG1 2 1 7.640 -9.375 3.752 1.00 0.00 H \r\n> HETATM 1007 H5 LG1 2 1 6.328 -10.171 1.928 1.00 0.00 H \r\n> HETATM 1008 H6 LG1 2 1 4.781 -11.647 1.090 1.00 0.00 H \r\n> HETATM 1009 H7 LG1 2 1 3.663 -12.554 4.791 1.00 0.00 H \r\n> HETATM 1010 H8 LG1 2 1 5.073 -8.935 6.097 1.00 0.00 H \r\n> HETATM 1011 H9 LG1 2 1 5.728 -7.629 6.667 1.00 0.00 H \r\n> HETATM 1012 H10 LG1 2 1 6.174 -9.030 7.210 1.00 0.00 H \r\n> HETATM 1013 H11 LG1 2 1 3.490 -12.893 2.533 1.00 0.00 H \r\n> HETATM 1014 H12 LG1 2 1 8.665 -7.822 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1016 S1 LG1 3 1 9.969 -0.921 -9.758 1.00 0.00 S \r\n> HETATM 1017 S2 LG1 3 1 11.134 1.298 -8.180 1.00 0.00 S \r\n> HETATM 1018 N1 LG1 3 1 12.055 0.352 -10.503 1.00 0.00 N \r\n> HETATM 1019 O1 LG1 3 1 15.078 1.599 -9.212 1.00 0.00 O \r\n> HETATM 1020 C1 LG1 3 1 10.725 -1.431 -11.254 1.00 0.00 C \r\n> HETATM 1021 O2 LG1 3 1 12.701 -0.720 -12.411 1.00 0.00 O \r\n> HETATM 1022 C2 LG1 3 1 11.145 0.319 -9.478 1.00 0.00 C \r\n> HETATM 1023 C3 LG1 3 1 13.179 1.262 -10.503 1.00 0.00 C \r\n> HETATM 1024 C4 LG1 3 1 7.413 -5.830 -12.836 1.00 0.00 C \r\n> HETATM 1025 C5 LG1 3 1 9.214 -4.107 -13.237 1.00 0.00 C \r\n> HETATM 1026 C6 LG1 3 1 11.918 -0.613 -11.497 1.00 0.00 C \r\n> HETATM 1027 C7 LG1 3 1 8.225 -5.086 -13.679 1.00 0.00 C \r\n> HETATM 1028 C8 LG1 3 1 9.262 -3.283 -12.175 1.00 0.00 C \r\n> HETATM 1029 C9 LG1 3 1 14.344 0.683 -9.762 1.00 0.00 C \r\n> HETATM 1030 C10 LG1 3 1 8.095 -5.306 -15.034 1.00 0.00 C \r\n> HETATM 1031 C11 LG1 3 1 7.182 -6.202 -15.541 1.00 0.00 C \r\n> HETATM 1032 O3 LG1 3 1 14.556 -0.508 -9.709 1.00 0.00 O \r\n> HETATM 1033 C12 LG1 3 1 6.515 -6.734 -13.341 1.00 0.00 C \r\n> HETATM 1034 C13 LG1 3 1 8.198 -3.211 -11.117 1.00 0.00 C \r\n> HETATM 1035 C14 LG1 3 1 6.405 -6.931 -14.685 1.00 0.00 C \r\n> HETATM 1036 C15 LG1 3 1 10.379 -2.385 -12.122 1.00 0.00 C \r\n> HETATM 1037 H13 LG1 3 1 15.709 1.262 -8.798 1.00 0.00 H \r\n> HETATM 1038 H1 LG1 3 1 12.917 2.097 -10.087 1.00 0.00 H \r\n> HETATM 1039 H2 LG1 3 1 13.440 1.450 -11.417 1.00 0.00 H \r\n> HETATM 1040 H3 LG1 3 1 7.478 -5.713 -11.917 1.00 0.00 H \r\n> HETATM 1041 H4 LG1 3 1 9.953 -4.040 -13.798 1.00 0.00 H \r\n> HETATM 1042 H5 LG1 3 1 8.641 -4.835 -15.622 1.00 0.00 H \r\n> HETATM 1043 H6 LG1 3 1 7.094 -6.312 -16.460 1.00 0.00 H \r\n> HETATM 1044 H7 LG1 3 1 5.976 -7.219 -12.759 1.00 0.00 H \r\n> HETATM 1045 H8 LG1 3 1 7.386 -3.600 -11.453 1.00 0.00 H \r\n> HETATM 1046 H9 LG1 3 1 8.041 -2.293 -10.883 1.00 0.00 H \r\n> HETATM 1047 H10 LG1 3 1 8.487 -3.695 -10.340 1.00 0.00 H \r\n> HETATM 1048 H11 LG1 3 1 5.803 -7.558 -15.017 1.00 0.00 H \r\n> HETATM 1049 H12 LG1 3 1 10.977 -2.487 -12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 1051 S1 LG1 4 1 7.656 -0.921 7.792 1.00 0.00 S \r\n> HETATM 1052 S2 LG1 4 1 8.821 1.298 9.370 1.00 0.00 S \r\n> HETATM 1053 N1 LG1 4 1 9.743 0.352 7.047 1.00 0.00 N \r\n> HETATM 1054 O1 LG1 4 1 12.766 1.599 8.338 1.00 0.00 O \r\n> HETATM 1055 C1 LG1 4 1 8.413 -1.431 6.296 1.00 0.00 C \r\n> HETATM 1056 O2 LG1 4 1 10.388 -0.720 5.139 1.00 0.00 O \r\n> HETATM 1057 C2 LG1 4 1 8.832 0.319 8.072 1.00 0.00 C \r\n> HETATM 1058 C3 LG1 4 1 10.867 1.262 7.047 1.00 0.00 C \r\n> HETATM 1059 C4 LG1 4 1 5.100 -5.830 4.714 1.00 0.00 C \r\n> HETATM 1060 C5 LG1 4 1 6.901 -4.107 4.312 1.00 0.00 C \r\n> HETATM 1061 C6 LG1 4 1 9.605 -0.613 6.053 1.00 0.00 C \r\n> HETATM 1062 C7 LG1 4 1 5.913 -5.086 3.871 1.00 0.00 C \r\n> HETATM 1063 C8 LG1 4 1 6.949 -3.283 5.375 1.00 0.00 C \r\n> HETATM 1064 C9 LG1 4 1 12.032 0.683 7.787 1.00 0.00 C \r\n> HETATM 1065 C10 LG1 4 1 5.783 -5.306 2.516 1.00 0.00 C \r\n> HETATM 1066 C11 LG1 4 1 4.870 -6.202 2.008 1.00 0.00 C \r\n> HETATM 1067 O3 LG1 4 1 12.243 -0.508 7.841 1.00 0.00 O \r\n> HETATM 1068 C12 LG1 4 1 4.203 -6.734 4.209 1.00 0.00 C \r\n> HETATM 1069 C13 LG1 4 1 5.885 -3.211 6.433 1.00 0.00 C \r\n> HETATM 1070 C14 LG1 4 1 4.092 -6.931 2.865 1.00 0.00 C \r\n> HETATM 1071 C15 LG1 4 1 8.066 -2.385 5.428 1.00 0.00 C \r\n> HETATM 1072 H13 LG1 4 1 13.397 1.262 8.752 1.00 0.00 H \r\n> HETATM 1073 H1 LG1 4 1 10.604 2.097 7.463 1.00 0.00 H \r\n> HETATM 1074 H2 LG1 4 1 11.128 1.450 6.133 1.00 0.00 H \r\n> HETATM 1075 H3 LG1 4 1 5.166 -5.713 5.633 1.00 0.00 H \r\n> HETATM 1076 H4 LG1 4 1 7.640 -4.040 3.752 1.00 0.00 H \r\n> HETATM 1077 H5 LG1 4 1 6.328 -4.835 1.928 1.00 0.00 H \r\n> HETATM 1078 H6 LG1 4 1 4.781 -6.312 1.090 1.00 0.00 H \r\n> HETATM 1079 H7 LG1 4 1 3.663 -7.219 4.791 1.00 0.00 H \r\n> HETATM 1080 H8 LG1 4 1 5.073 -3.600 6.097 1.00 0.00 H \r\n> HETATM 1081 H9 LG1 4 1 5.728 -2.293 6.667 1.00 0.00 H \r\n> HETATM 1082 H10 LG1 4 1 6.174 -3.695 7.210 1.00 0.00 H \r\n> HETATM 1083 H11 LG1 4 1 3.490 -7.558 2.533 1.00 0.00 H \r\n> HETATM 1084 H12 LG1 4 1 8.665 -2.487 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1086 S1 LG1 5 1 9.969 4.415 -9.758 1.00 0.00 S \r\n> HETATM 1087 S2 LG1 5 1 11.134 6.633 -8.180 1.00 0.00 S \r\n> HETATM 1088 N1 LG1 5 1 12.055 5.688 -10.503 1.00 0.00 N \r\n> HETATM 1089 O1 LG1 5 1 15.078 6.934 -9.212 1.00 0.00 O \r\n> HETATM 1090 C1 LG1 5 1 10.725 3.904 -11.254 1.00 0.00 C \r\n> HETATM 1091 O2 LG1 5 1 12.701 4.615 -12.411 1.00 0.00 O \r\n> HETATM 1092 C2 LG1 5 1 11.145 5.654 -9.478 1.00 0.00 C \r\n> HETATM 1093 C3 LG1 5 1 13.179 6.597 -10.503 1.00 0.00 C \r\n> HETATM 1094 C4 LG1 5 1 7.413 -0.495 -12.836 1.00 0.00 C \r\n> HETATM 1095 C5 LG1 5 1 9.214 1.228 -13.237 1.00 0.00 C \r\n> HETATM 1096 C6 LG1 5 1 11.918 4.723 -11.497 1.00 0.00 C \r\n> HETATM 1097 C7 LG1 5 1 8.225 0.249 -13.679 1.00 0.00 C \r\n> HETATM 1098 C8 LG1 5 1 9.262 2.052 -12.175 1.00 0.00 C \r\n> HETATM 1099 C9 LG1 5 1 14.344 6.018 -9.762 1.00 0.00 C \r\n> HETATM 1100 C10 LG1 5 1 8.095 0.029 -15.034 1.00 0.00 C \r\n> HETATM 1101 C11 LG1 5 1 7.182 -0.867 -15.541 1.00 0.00 C \r\n> HETATM 1102 O3 LG1 5 1 14.556 4.827 -9.709 1.00 0.00 O \r\n> HETATM 1103 C12 LG1 5 1 6.515 -1.399 -13.341 1.00 0.00 C \r\n> HETATM 1104 C13 LG1 5 1 8.198 2.125 -11.117 1.00 0.00 C \r\n> HETATM 1105 C14 LG1 5 1 6.405 -1.596 -14.685 1.00 0.00 C \r\n> HETATM 1106 C15 LG1 5 1 10.379 2.950 -12.122 1.00 0.00 C \r\n> HETATM 1107 H13 LG1 5 1 15.709 6.597 -8.798 1.00 0.00 H \r\n> HETATM 1108 H1 LG1 5 1 12.917 7.433 -10.087 1.00 0.00 H \r\n> HETATM 1109 H2 LG1 5 1 13.440 6.785 -11.417 1.00 0.00 H \r\n> HETATM 1110 H3 LG1 5 1 7.478 -0.378 -11.917 1.00 0.00 H \r\n> HETATM 1111 H4 LG1 5 1 9.953 1.295 -13.798 1.00 0.00 H \r\n> HETATM 1112 H5 LG1 5 1 8.641 0.500 -15.622 1.00 0.00 H \r\n> HETATM 1113 H6 LG1 5 1 7.094 -0.977 -16.460 1.00 0.00 H \r\n> HETATM 1114 H7 LG1 5 1 5.976 -1.884 -12.759 1.00 0.00 H \r\n> HETATM 1115 H8 LG1 5 1 7.386 1.736 -11.453 1.00 0.00 H \r\n> HETATM 1116 H9 LG1 5 1 8.041 3.042 -10.883 1.00 0.00 H \r\n> HETATM 1117 H10 LG1 5 1 8.487 1.640 -10.340 1.00 0.00 H \r\n> HETATM 1118 H11 LG1 5 1 5.803 -2.223 -15.017 1.00 0.00 H \r\n> HETATM 1119 H12 LG1 5 1 10.977 2.848 -12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 1121 S1 LG1 6 1 7.656 4.415 7.792 1.00 0.00 S \r\n> HETATM 1122 S2 LG1 6 1 8.821 6.633 9.370 1.00 0.00 S \r\n> HETATM 1123 N1 LG1 6 1 9.743 5.688 7.047 1.00 0.00 N \r\n> HETATM 1124 O1 LG1 6 1 12.766 6.934 8.338 1.00 0.00 O \r\n> HETATM 1125 C1 LG1 6 1 8.413 3.904 6.296 1.00 0.00 C \r\n> HETATM 1126 O2 LG1 6 1 10.388 4.615 5.139 1.00 0.00 O \r\n> HETATM 1127 C2 LG1 6 1 8.832 5.654 8.072 1.00 0.00 C \r\n> HETATM 1128 C3 LG1 6 1 10.867 6.597 7.047 1.00 0.00 C \r\n> HETATM 1129 C4 LG1 6 1 5.100 -0.495 4.714 1.00 0.00 C \r\n> HETATM 1130 C5 LG1 6 1 6.901 1.228 4.312 1.00 0.00 C \r\n> HETATM 1131 C6 LG1 6 1 9.605 4.723 6.053 1.00 0.00 C \r\n> HETATM 1132 C7 LG1 6 1 5.913 0.249 3.871 1.00 0.00 C \r\n> HETATM 1133 C8 LG1 6 1 6.949 2.052 5.375 1.00 0.00 C \r\n> HETATM 1134 C9 LG1 6 1 12.032 6.018 7.787 1.00 0.00 C \r\n> HETATM 1135 C10 LG1 6 1 5.783 0.029 2.516 1.00 0.00 C \r\n> HETATM 1136 C11 LG1 6 1 4.870 -0.867 2.008 1.00 0.00 C \r\n> HETATM 1137 O3 LG1 6 1 12.243 4.827 7.841 1.00 0.00 O \r\n> HETATM 1138 C12 LG1 6 1 4.203 -1.399 4.209 1.00 0.00 C \r\n> HETATM 1139 C13 LG1 6 1 5.885 2.125 6.433 1.00 0.00 C \r\n> HETATM 1140 C14 LG1 6 1 4.092 -1.596 2.865 1.00 0.00 C \r\n> HETATM 1141 C15 LG1 6 1 8.066 2.950 5.428 1.00 0.00 C \r\n> HETATM 1142 H13 LG1 6 1 13.397 6.597 8.752 1.00 0.00 H \r\n> HETATM 1143 H1 LG1 6 1 10.604 7.433 7.463 1.00 0.00 H \r\n> HETATM 1144 H2 LG1 6 1 11.128 6.785 6.133 1.00 0.00 H \r\n> HETATM 1145 H3 LG1 6 1 5.166 -0.378 5.633 1.00 0.00 H \r\n> HETATM 1146 H4 LG1 6 1 7.640 1.295 3.752 1.00 0.00 H \r\n> HETATM 1147 H5 LG1 6 1 6.328 0.500 1.928 1.00 0.00 H \r\n> HETATM 1148 H6 LG1 6 1 4.781 -0.977 1.090 1.00 0.00 H \r\n> HETATM 1149 H7 LG1 6 1 3.663 -1.884 4.791 1.00 0.00 H \r\n> HETATM 1150 H8 LG1 6 1 5.073 1.736 6.097 1.00 0.00 H \r\n> HETATM 1151 H9 LG1 6 1 5.728 3.042 6.667 1.00 0.00 H \r\n> HETATM 1152 H10 LG1 6 1 6.174 1.640 7.210 1.00 0.00 H \r\n> HETATM 1153 H11 LG1 6 1 3.490 -2.223 2.533 1.00 0.00 H \r\n> HETATM 1154 H12 LG1 6 1 8.665 2.848 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1156 S1 LG1 7 1 7.656 9.750 7.792 1.00 0.00 S \r\n> HETATM 1157 S2 LG1 7 1 8.821 11.968 9.370 1.00 0.00 S \r\n> HETATM 1158 N1 LG1 7 1 9.743 11.023 7.047 1.00 0.00 N \r\n> HETATM 1159 O1 LG1 7 1 12.766 12.269 8.338 1.00 0.00 O \r\n> HETATM 1160 C1 LG1 7 1 8.413 9.239 6.296 1.00 0.00 C \r\n> HETATM 1161 O2 LG1 7 1 10.388 9.951 5.139 1.00 0.00 O \r\n> HETATM 1162 C2 LG1 7 1 8.832 10.990 8.072 1.00 0.00 C \r\n> HETATM 1163 C3 LG1 7 1 10.867 11.932 7.047 1.00 0.00 C \r\n> HETATM 1164 C4 LG1 7 1 5.100 4.841 4.714 1.00 0.00 C \r\n> HETATM 1165 C5 LG1 7 1 6.901 6.563 4.312 1.00 0.00 C \r\n> HETATM 1166 C6 LG1 7 1 9.605 10.058 6.053 1.00 0.00 C \r\n> HETATM 1167 C7 LG1 7 1 5.913 5.584 3.871 1.00 0.00 C \r\n> HETATM 1168 C8 LG1 7 1 6.949 7.387 5.375 1.00 0.00 C \r\n> HETATM 1169 C9 LG1 7 1 12.032 11.354 7.787 1.00 0.00 C \r\n> HETATM 1170 C10 LG1 7 1 5.783 5.365 2.516 1.00 0.00 C \r\n> HETATM 1171 C11 LG1 7 1 4.870 4.469 2.008 1.00 0.00 C \r\n> HETATM 1172 O3 LG1 7 1 12.243 10.162 7.841 1.00 0.00 O \r\n> HETATM 1173 C12 LG1 7 1 4.203 3.937 4.209 1.00 0.00 C \r\n> HETATM 1174 C13 LG1 7 1 5.885 7.460 6.433 1.00 0.00 C \r\n> HETATM 1175 C14 LG1 7 1 4.092 3.739 2.865 1.00 0.00 C \r\n> HETATM 1176 C15 LG1 7 1 8.066 8.285 5.428 1.00 0.00 C \r\n> HETATM 1177 H13 LG1 7 1 13.397 11.932 8.752 1.00 0.00 H \r\n> HETATM 1178 H1 LG1 7 1 10.604 12.768 7.463 1.00 0.00 H \r\n> HETATM 1179 H2 LG1 7 1 11.128 12.121 6.133 1.00 0.00 H \r\n> HETATM 1180 H3 LG1 7 1 5.166 4.958 5.633 1.00 0.00 H \r\n> HETATM 1181 H4 LG1 7 1 7.640 6.631 3.752 1.00 0.00 H \r\n> HETATM 1182 H5 LG1 7 1 6.328 5.835 1.928 1.00 0.00 H \r\n> HETATM 1183 H6 LG1 7 1 4.781 4.359 1.090 1.00 0.00 H \r\n> HETATM 1184 H7 LG1 7 1 3.663 3.452 4.791 1.00 0.00 H \r\n> HETATM 1185 H8 LG1 7 1 5.073 7.071 6.097 1.00 0.00 H \r\n> HETATM 1186 H9 LG1 7 1 5.728 8.377 6.667 1.00 0.00 H \r\n> HETATM 1187 H10 LG1 7 1 6.174 6.976 7.210 1.00 0.00 H \r\n> HETATM 1188 H11 LG1 7 1 3.490 3.112 2.533 1.00 0.00 H \r\n> HETATM 1189 H12 LG1 7 1 8.665 8.184 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1191 S1 LG1 8 1 7.656 15.085 7.792 1.00 0.00 S \r\n> HETATM 1192 S2 LG1 8 1 8.821 17.303 9.370 1.00 0.00 S \r\n> HETATM 1193 N1 LG1 8 1 9.743 16.358 7.047 1.00 0.00 N \r\n> HETATM 1194 O1 LG1 8 1 12.766 17.605 8.338 1.00 0.00 O \r\n> HETATM 1195 C1 LG1 8 1 8.413 14.575 6.296 1.00 0.00 C \r\n> HETATM 1196 O2 LG1 8 1 10.388 15.286 5.139 1.00 0.00 O \r\n> HETATM 1197 C2 LG1 8 1 8.832 16.325 8.072 1.00 0.00 C \r\n> HETATM 1198 C3 LG1 8 1 10.867 17.267 7.047 1.00 0.00 C \r\n> HETATM 1199 C4 LG1 8 1 5.100 10.176 4.714 1.00 0.00 C \r\n> HETATM 1200 C5 LG1 8 1 6.901 11.899 4.312 1.00 0.00 C \r\n> HETATM 1201 C6 LG1 8 1 9.605 15.393 6.053 1.00 0.00 C \r\n> HETATM 1202 C7 LG1 8 1 5.913 10.920 3.871 1.00 0.00 C \r\n> HETATM 1203 C8 LG1 8 1 6.949 12.723 5.375 1.00 0.00 C \r\n> HETATM 1204 C9 LG1 8 1 12.032 16.689 7.787 1.00 0.00 C \r\n> HETATM 1205 C10 LG1 8 1 5.783 10.700 2.516 1.00 0.00 C \r\n> HETATM 1206 C11 LG1 8 1 4.870 9.804 2.008 1.00 0.00 C \r\n> HETATM 1207 O3 LG1 8 1 12.243 15.498 7.841 1.00 0.00 O \r\n> HETATM 1208 C12 LG1 8 1 4.203 9.272 4.209 1.00 0.00 C \r\n> HETATM 1209 C13 LG1 8 1 5.885 12.795 6.433 1.00 0.00 C \r\n> HETATM 1210 C14 LG1 8 1 4.092 9.075 2.865 1.00 0.00 C \r\n> HETATM 1211 C15 LG1 8 1 8.066 13.621 5.428 1.00 0.00 C \r\n> HETATM 1212 H13 LG1 8 1 13.397 17.268 8.752 1.00 0.00 H \r\n> HETATM 1213 H1 LG1 8 1 10.604 18.103 7.463 1.00 0.00 H \r\n> HETATM 1214 H2 LG1 8 1 11.128 17.456 6.133 1.00 0.00 H \r\n> HETATM 1215 H3 LG1 8 1 5.166 10.293 5.633 1.00 0.00 H \r\n> HETATM 1216 H4 LG1 8 1 7.640 11.966 3.752 1.00 0.00 H \r\n> HETATM 1217 H5 LG1 8 1 6.328 11.171 1.928 1.00 0.00 H \r\n> HETATM 1218 H6 LG1 8 1 4.781 9.694 1.090 1.00 0.00 H \r\n> HETATM 1219 H7 LG1 8 1 3.663 8.787 4.791 1.00 0.00 H \r\n> HETATM 1220 H8 LG1 8 1 5.073 12.406 6.097 1.00 0.00 H \r\n> HETATM 1221 H9 LG1 8 1 5.728 13.713 6.667 1.00 0.00 H \r\n> HETATM 1222 H10 LG1 8 1 6.174 12.311 7.210 1.00 0.00 H \r\n> HETATM 1223 H11 LG1 8 1 3.490 8.448 2.533 1.00 0.00 H \r\n> HETATM 1224 H12 LG1 8 1 8.665 13.519 4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1226 S1 LG1 9 1 -13.223 -7.074 -0.983 1.00 0.00 S \r\n> HETATM 1227 S2 LG1 9 1 -12.058 -9.292 0.595 1.00 0.00 S \r\n> HETATM 1228 N1 LG1 9 1 -11.137 -8.347 -1.728 1.00 0.00 N \r\n> HETATM 1229 O1 LG1 9 1 -8.114 -9.593 -0.437 1.00 0.00 O \r\n> HETATM 1230 C1 LG1 9 1 -12.466 -6.563 -2.479 1.00 0.00 C \r\n> HETATM 1231 O2 LG1 9 1 -10.491 -7.274 -3.636 1.00 0.00 O \r\n> HETATM 1232 C2 LG1 9 1 -12.047 -8.314 -0.703 1.00 0.00 C \r\n> HETATM 1233 C3 LG1 9 1 -10.013 -9.256 -1.728 1.00 0.00 C \r\n> HETATM 1234 C4 LG1 9 1 -15.779 -2.165 -4.061 1.00 0.00 C \r\n> HETATM 1235 C5 LG1 9 1 -13.978 -3.887 -4.463 1.00 0.00 C \r\n> HETATM 1236 C6 LG1 9 1 -11.274 -7.382 -2.722 1.00 0.00 C \r\n> HETATM 1237 C7 LG1 9 1 -14.967 -2.908 -4.904 1.00 0.00 C \r\n> HETATM 1238 C8 LG1 9 1 -13.930 -4.711 -3.400 1.00 0.00 C \r\n> HETATM 1239 C9 LG1 9 1 -8.848 -8.677 -0.987 1.00 0.00 C \r\n> HETATM 1240 C10 LG1 9 1 -15.097 -2.688 -6.259 1.00 0.00 C \r\n> HETATM 1241 C11 LG1 9 1 -16.010 -1.792 -6.767 1.00 0.00 C \r\n> HETATM 1242 O3 LG1 9 1 -8.636 -7.486 -0.934 1.00 0.00 O \r\n> HETATM 1243 C12 LG1 9 1 -16.676 -1.260 -4.566 1.00 0.00 C \r\n> HETATM 1244 C13 LG1 9 1 -14.994 -4.784 -2.342 1.00 0.00 C \r\n> HETATM 1245 C14 LG1 9 1 -16.787 -1.063 -5.910 1.00 0.00 C \r\n> HETATM 1246 C15 LG1 9 1 -12.813 -5.609 -3.347 1.00 0.00 C \r\n> HETATM 1247 H13 LG1 9 1 -7.483 -9.256 -0.023 1.00 0.00 H \r\n> HETATM 1248 H1 LG1 9 1 -10.275 -10.092 -1.312 1.00 0.00 H \r\n> HETATM 1249 H2 LG1 9 1 -9.752 -9.444 -2.642 1.00 0.00 H \r\n> HETATM 1250 H3 LG1 9 1 -15.714 -2.282 -3.142 1.00 0.00 H \r\n> HETATM 1251 H4 LG1 9 1 -13.239 -3.955 -5.023 1.00 0.00 H \r\n> HETATM 1252 H5 LG1 9 1 -14.551 -3.159 -6.847 1.00 0.00 H \r\n> HETATM 1253 H6 LG1 9 1 -16.098 -1.683 -7.685 1.00 0.00 H \r\n> HETATM 1254 H7 LG1 9 1 -17.216 -0.776 -3.984 1.00 0.00 H \r\n> HETATM 1255 H8 LG1 9 1 -15.806 -4.395 -2.678 1.00 0.00 H \r\n> HETATM 1256 H9 LG1 9 1 -15.151 -5.701 -2.108 1.00 0.00 H \r\n> HETATM 1257 H10 LG1 9 1 -14.705 -4.300 -1.565 1.00 0.00 H \r\n> HETATM 1258 H11 LG1 9 1 -17.389 -0.436 -6.242 1.00 0.00 H \r\n> HETATM 1259 H12 LG1 9 1 -12.214 -5.508 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1261 S1 LG1 a 1 -13.223 -1.738 -0.983 1.00 0.00 S \r\n> HETATM 1262 S2 LG1 a 1 -12.058 -3.957 0.595 1.00 0.00 S \r\n> HETATM 1263 N1 LG1 a 1 -11.137 -3.011 -1.728 1.00 0.00 N \r\n> HETATM 1264 O1 LG1 a 1 -8.114 -4.258 -0.437 1.00 0.00 O \r\n> HETATM 1265 C1 LG1 a 1 -12.466 -1.228 -2.479 1.00 0.00 C \r\n> HETATM 1266 O2 LG1 a 1 -10.491 -1.939 -3.636 1.00 0.00 O \r\n> HETATM 1267 C2 LG1 a 1 -12.047 -2.978 -0.703 1.00 0.00 C \r\n> HETATM 1268 C3 LG1 a 1 -10.013 -3.921 -1.728 1.00 0.00 C \r\n> HETATM 1269 C4 LG1 a 1 -15.779 3.171 -4.061 1.00 0.00 C \r\n> HETATM 1270 C5 LG1 a 1 -13.978 1.448 -4.463 1.00 0.00 C \r\n> HETATM 1271 C6 LG1 a 1 -11.274 -2.047 -2.722 1.00 0.00 C \r\n> HETATM 1272 C7 LG1 a 1 -14.967 2.427 -4.904 1.00 0.00 C \r\n> HETATM 1273 C8 LG1 a 1 -13.930 0.624 -3.400 1.00 0.00 C \r\n> HETATM 1274 C9 LG1 a 1 -8.848 -3.342 -0.987 1.00 0.00 C \r\n> HETATM 1275 C10 LG1 a 1 -15.097 2.647 -6.259 1.00 0.00 C \r\n> HETATM 1276 C11 LG1 a 1 -16.010 3.543 -6.767 1.00 0.00 C \r\n> HETATM 1277 O3 LG1 a 1 -8.636 -2.151 -0.934 1.00 0.00 O \r\n> HETATM 1278 C12 LG1 a 1 -16.676 4.075 -4.566 1.00 0.00 C \r\n> HETATM 1279 C13 LG1 a 1 -14.994 0.552 -2.342 1.00 0.00 C \r\n> HETATM 1280 C14 LG1 a 1 -16.787 4.272 -5.910 1.00 0.00 C \r\n> HETATM 1281 C15 LG1 a 1 -12.813 -0.274 -3.347 1.00 0.00 C \r\n> HETATM 1282 H13 LG1 a 1 -7.483 -3.921 -0.023 1.00 0.00 H \r\n> HETATM 1283 H1 LG1 a 1 -10.275 -4.756 -1.312 1.00 0.00 H \r\n> HETATM 1284 H2 LG1 a 1 -9.752 -4.109 -2.642 1.00 0.00 H \r\n> HETATM 1285 H3 LG1 a 1 -15.714 3.054 -3.142 1.00 0.00 H \r\n> HETATM 1286 H4 LG1 a 1 -13.239 1.381 -5.023 1.00 0.00 H \r\n> HETATM 1287 H5 LG1 a 1 -14.551 2.176 -6.847 1.00 0.00 H \r\n> HETATM 1288 H6 LG1 a 1 -16.098 3.653 -7.685 1.00 0.00 H \r\n> HETATM 1289 H7 LG1 a 1 -17.216 4.560 -3.984 1.00 0.00 H \r\n> HETATM 1290 H8 LG1 a 1 -15.806 0.940 -2.678 1.00 0.00 H \r\n> HETATM 1291 H9 LG1 a 1 -15.151 -0.366 -2.108 1.00 0.00 H \r\n> HETATM 1292 H10 LG1 a 1 -14.705 1.036 -1.565 1.00 0.00 H \r\n> HETATM 1293 H11 LG1 a 1 -17.389 4.899 -6.242 1.00 0.00 H \r\n> HETATM 1294 H12 LG1 a 1 -12.214 -0.172 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1296 S1 LG1 b 1 -13.223 3.597 -0.983 1.00 0.00 S \r\n> HETATM 1297 S2 LG1 b 1 -12.058 1.379 0.595 1.00 0.00 S \r\n> HETATM 1298 N1 LG1 b 1 -11.137 2.324 -1.728 1.00 0.00 N \r\n> HETATM 1299 O1 LG1 b 1 -8.114 1.077 -0.437 1.00 0.00 O \r\n> HETATM 1300 C1 LG1 b 1 -12.466 4.107 -2.479 1.00 0.00 C \r\n> HETATM 1301 O2 LG1 b 1 -10.491 3.396 -3.636 1.00 0.00 O \r\n> HETATM 1302 C2 LG1 b 1 -12.047 2.357 -0.703 1.00 0.00 C \r\n> HETATM 1303 C3 LG1 b 1 -10.013 1.415 -1.728 1.00 0.00 C \r\n> HETATM 1304 C4 LG1 b 1 -15.779 8.506 -4.061 1.00 0.00 C \r\n> HETATM 1305 C5 LG1 b 1 -13.978 6.783 -4.463 1.00 0.00 C \r\n> HETATM 1306 C6 LG1 b 1 -11.274 3.289 -2.722 1.00 0.00 C \r\n> HETATM 1307 C7 LG1 b 1 -14.967 7.762 -4.904 1.00 0.00 C \r\n> HETATM 1308 C8 LG1 b 1 -13.930 5.959 -3.400 1.00 0.00 C \r\n> HETATM 1309 C9 LG1 b 1 -8.848 1.993 -0.987 1.00 0.00 C \r\n> HETATM 1310 C10 LG1 b 1 -15.097 7.982 -6.259 1.00 0.00 C \r\n> HETATM 1311 C11 LG1 b 1 -16.010 8.878 -6.767 1.00 0.00 C \r\n> HETATM 1312 O3 LG1 b 1 -8.636 3.185 -0.934 1.00 0.00 O \r\n> HETATM 1313 C12 LG1 b 1 -16.676 9.410 -4.566 1.00 0.00 C \r\n> HETATM 1314 C13 LG1 b 1 -14.994 5.887 -2.342 1.00 0.00 C \r\n> HETATM 1315 C14 LG1 b 1 -16.787 9.607 -5.910 1.00 0.00 C \r\n> HETATM 1316 C15 LG1 b 1 -12.813 5.061 -3.347 1.00 0.00 C \r\n> HETATM 1317 H13 LG1 b 1 -7.483 1.414 -0.023 1.00 0.00 H \r\n> HETATM 1318 H1 LG1 b 1 -10.275 0.579 -1.312 1.00 0.00 H \r\n> HETATM 1319 H2 LG1 b 1 -9.752 1.226 -2.642 1.00 0.00 H \r\n> HETATM 1320 H3 LG1 b 1 -15.714 8.389 -3.142 1.00 0.00 H \r\n> HETATM 1321 H4 LG1 b 1 -13.239 6.716 -5.023 1.00 0.00 H \r\n> HETATM 1322 H5 LG1 b 1 -14.551 7.512 -6.847 1.00 0.00 H \r\n> HETATM 1323 H6 LG1 b 1 -16.098 8.988 -7.685 1.00 0.00 H \r\n> HETATM 1324 H7 LG1 b 1 -17.216 9.895 -3.984 1.00 0.00 H \r\n> HETATM 1325 H8 LG1 b 1 -15.806 6.276 -2.678 1.00 0.00 H \r\n> HETATM 1326 H9 LG1 b 1 -15.151 4.969 -2.108 1.00 0.00 H \r\n> HETATM 1327 H10 LG1 b 1 -14.705 6.371 -1.565 1.00 0.00 H \r\n> HETATM 1328 H11 LG1 b 1 -17.389 10.234 -6.242 1.00 0.00 H \r\n> HETATM 1329 H12 LG1 b 1 -12.214 5.163 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1331 S1 LG1 c 1 -13.223 8.932 -0.983 1.00 0.00 S \r\n> HETATM 1332 S2 LG1 c 1 -12.058 6.714 0.595 1.00 0.00 S \r\n> HETATM 1333 N1 LG1 c 1 -11.137 7.659 -1.728 1.00 0.00 N \r\n> HETATM 1334 O1 LG1 c 1 -8.114 6.413 -0.437 1.00 0.00 O \r\n> HETATM 1335 C1 LG1 c 1 -12.466 9.443 -2.479 1.00 0.00 C \r\n> HETATM 1336 O2 LG1 c 1 -10.491 8.732 -3.636 1.00 0.00 O \r\n> HETATM 1337 C2 LG1 c 1 -12.047 7.692 -0.703 1.00 0.00 C \r\n> HETATM 1338 C3 LG1 c 1 -10.013 6.750 -1.728 1.00 0.00 C \r\n> HETATM 1339 C4 LG1 c 1 -15.779 13.841 -4.061 1.00 0.00 C \r\n> HETATM 1340 C5 LG1 c 1 -13.978 12.119 -4.463 1.00 0.00 C \r\n> HETATM 1341 C6 LG1 c 1 -11.274 8.624 -2.722 1.00 0.00 C \r\n> HETATM 1342 C7 LG1 c 1 -14.967 13.098 -4.904 1.00 0.00 C \r\n> HETATM 1343 C8 LG1 c 1 -13.930 11.295 -3.400 1.00 0.00 C \r\n> HETATM 1344 C9 LG1 c 1 -8.848 7.328 -0.987 1.00 0.00 C \r\n> HETATM 1345 C10 LG1 c 1 -15.097 13.318 -6.259 1.00 0.00 C \r\n> HETATM 1346 C11 LG1 c 1 -16.010 14.214 -6.767 1.00 0.00 C \r\n> HETATM 1347 O3 LG1 c 1 -8.636 8.520 -0.934 1.00 0.00 O \r\n> HETATM 1348 C12 LG1 c 1 -16.676 14.746 -4.566 1.00 0.00 C \r\n> HETATM 1349 C13 LG1 c 1 -14.994 11.222 -2.342 1.00 0.00 C \r\n> HETATM 1350 C14 LG1 c 1 -16.787 14.943 -5.910 1.00 0.00 C \r\n> HETATM 1351 C15 LG1 c 1 -12.813 10.397 -3.347 1.00 0.00 C \r\n> HETATM 1352 H13 LG1 c 1 -7.483 6.750 -0.023 1.00 0.00 H \r\n> HETATM 1353 H1 LG1 c 1 -10.275 5.914 -1.312 1.00 0.00 H \r\n> HETATM 1354 H2 LG1 c 1 -9.752 6.562 -2.642 1.00 0.00 H \r\n> HETATM 1355 H3 LG1 c 1 -15.714 13.724 -3.142 1.00 0.00 H \r\n> HETATM 1356 H4 LG1 c 1 -13.239 12.051 -5.023 1.00 0.00 H \r\n> HETATM 1357 H5 LG1 c 1 -14.551 12.847 -6.847 1.00 0.00 H \r\n> HETATM 1358 H6 LG1 c 1 -16.098 14.323 -7.685 1.00 0.00 H \r\n> HETATM 1359 H7 LG1 c 1 -17.216 15.230 -3.984 1.00 0.00 H \r\n> HETATM 1360 H8 LG1 c 1 -15.806 11.611 -2.678 1.00 0.00 H \r\n> HETATM 1361 H9 LG1 c 1 -15.151 10.305 -2.108 1.00 0.00 H \r\n> HETATM 1362 H10 LG1 c 1 -14.705 11.706 -1.565 1.00 0.00 H \r\n> HETATM 1363 H11 LG1 c 1 -17.389 15.570 -6.242 1.00 0.00 H \r\n> HETATM 1364 H12 LG1 c 1 -12.214 10.498 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1366 S1 LG1 d 1 3.780 -12.409 -18.532 1.00 0.00 S \r\n> HETATM 1367 S2 LG1 d 1 4.945 -14.627 -16.955 1.00 0.00 S \r\n> HETATM 1368 N1 LG1 d 1 5.867 -13.682 -19.278 1.00 0.00 N \r\n> HETATM 1369 O1 LG1 d 1 8.889 -14.929 -17.987 1.00 0.00 O \r\n> HETATM 1370 C1 LG1 d 1 4.537 -11.899 -20.029 1.00 0.00 C \r\n> HETATM 1371 O2 LG1 d 1 6.512 -12.610 -21.186 1.00 0.00 O \r\n> HETATM 1372 C2 LG1 d 1 4.956 -13.649 -18.253 1.00 0.00 C \r\n> HETATM 1373 C3 LG1 d 1 6.991 -14.591 -19.278 1.00 0.00 C \r\n> HETATM 1374 C4 LG1 d 1 1.224 -7.500 -21.611 1.00 0.00 C \r\n> HETATM 1375 C5 LG1 d 1 3.025 -9.223 -22.012 1.00 0.00 C \r\n> HETATM 1376 C6 LG1 d 1 5.729 -12.717 -20.272 1.00 0.00 C \r\n> HETATM 1377 C7 LG1 d 1 2.036 -8.244 -22.454 1.00 0.00 C \r\n> HETATM 1378 C8 LG1 d 1 3.073 -10.046 -20.950 1.00 0.00 C \r\n> HETATM 1379 C9 LG1 d 1 8.156 -14.013 -18.537 1.00 0.00 C \r\n> HETATM 1380 C10 LG1 d 1 1.906 -8.024 -23.809 1.00 0.00 C \r\n> HETATM 1381 C11 LG1 d 1 0.993 -7.128 -24.316 1.00 0.00 C \r\n> HETATM 1382 O3 LG1 d 1 8.367 -12.821 -18.484 1.00 0.00 O \r\n> HETATM 1383 C12 LG1 d 1 0.327 -6.596 -22.116 1.00 0.00 C \r\n> HETATM 1384 C13 LG1 d 1 2.009 -10.119 -19.892 1.00 0.00 C \r\n> HETATM 1385 C14 LG1 d 1 0.216 -6.398 -23.460 1.00 0.00 C \r\n> HETATM 1386 C15 LG1 d 1 4.190 -10.945 -20.897 1.00 0.00 C \r\n> HETATM 1387 H13 LG1 d 1 9.520 -14.592 -17.573 1.00 0.00 H \r\n> HETATM 1388 H1 LG1 d 1 6.728 -15.427 -18.862 1.00 0.00 H \r\n> HETATM 1389 H2 LG1 d 1 7.251 -14.780 -20.192 1.00 0.00 H \r\n> HETATM 1390 H3 LG1 d 1 1.289 -7.617 -20.692 1.00 0.00 H \r\n> HETATM 1391 H4 LG1 d 1 3.764 -9.290 -22.573 1.00 0.00 H \r\n> HETATM 1392 H5 LG1 d 1 2.452 -8.494 -24.397 1.00 0.00 H \r\n> HETATM 1393 H6 LG1 d 1 0.905 -7.018 -25.235 1.00 0.00 H \r\n> HETATM 1394 H7 LG1 d 1 -0.213 -6.111 -21.534 1.00 0.00 H \r\n> HETATM 1395 H8 LG1 d 1 1.197 -9.730 -20.228 1.00 0.00 H \r\n> HETATM 1396 H9 LG1 d 1 1.852 -11.036 -19.658 1.00 0.00 H \r\n> HETATM 1397 H10 LG1 d 1 2.298 -9.635 -19.115 1.00 0.00 H \r\n> HETATM 1398 H11 LG1 d 1 -0.386 -5.772 -23.792 1.00 0.00 H \r\n> HETATM 1399 H12 LG1 d 1 4.789 -10.843 -21.602 1.00 0.00 H \r\n> TER \r\n> HETATM 1401 S1 LG1 e 1 1.468 -12.409 -0.983 1.00 0.00 S \r\n> HETATM 1402 S2 LG1 e 1 2.633 -14.627 0.595 1.00 0.00 S \r\n> HETATM 1403 N1 LG1 e 1 3.554 -13.682 -1.728 1.00 0.00 N \r\n> HETATM 1404 O1 LG1 e 1 6.577 -14.929 -0.437 1.00 0.00 O \r\n> HETATM 1405 C1 LG1 e 1 2.224 -11.899 -2.479 1.00 0.00 C \r\n> HETATM 1406 O2 LG1 e 1 4.199 -12.610 -3.636 1.00 0.00 O \r\n> HETATM 1407 C2 LG1 e 1 2.643 -13.649 -0.703 1.00 0.00 C \r\n> HETATM 1408 C3 LG1 e 1 4.678 -14.591 -1.728 1.00 0.00 C \r\n> HETATM 1409 C4 LG1 e 1 -1.089 -7.500 -4.061 1.00 0.00 C \r\n> HETATM 1410 C5 LG1 e 1 0.713 -9.223 -4.463 1.00 0.00 C \r\n> HETATM 1411 C6 LG1 e 1 3.416 -12.717 -2.722 1.00 0.00 C \r\n> HETATM 1412 C7 LG1 e 1 -0.276 -8.244 -4.904 1.00 0.00 C \r\n> HETATM 1413 C8 LG1 e 1 0.760 -10.046 -3.400 1.00 0.00 C \r\n> HETATM 1414 C9 LG1 e 1 5.843 -14.013 -0.987 1.00 0.00 C \r\n> HETATM 1415 C10 LG1 e 1 -0.406 -8.024 -6.259 1.00 0.00 C \r\n> HETATM 1416 C11 LG1 e 1 -1.319 -7.128 -6.767 1.00 0.00 C \r\n> HETATM 1417 O3 LG1 e 1 6.054 -12.821 -0.934 1.00 0.00 O \r\n> HETATM 1418 C12 LG1 e 1 -1.986 -6.596 -4.566 1.00 0.00 C \r\n> HETATM 1419 C13 LG1 e 1 -0.304 -10.119 -2.342 1.00 0.00 C \r\n> HETATM 1420 C14 LG1 e 1 -2.097 -6.398 -5.910 1.00 0.00 C \r\n> HETATM 1421 C15 LG1 e 1 1.877 -10.945 -3.347 1.00 0.00 C \r\n> HETATM 1422 H13 LG1 e 1 7.208 -14.592 -0.023 1.00 0.00 H \r\n> HETATM 1423 H1 LG1 e 1 4.415 -15.427 -1.312 1.00 0.00 H \r\n> HETATM 1424 H2 LG1 e 1 4.939 -14.780 -2.642 1.00 0.00 H \r\n> HETATM 1425 H3 LG1 e 1 -1.023 -7.617 -3.142 1.00 0.00 H \r\n> HETATM 1426 H4 LG1 e 1 1.451 -9.290 -5.023 1.00 0.00 H \r\n> HETATM 1427 H5 LG1 e 1 0.139 -8.494 -6.847 1.00 0.00 H \r\n> HETATM 1428 H6 LG1 e 1 -1.408 -7.018 -7.685 1.00 0.00 H \r\n> HETATM 1429 H7 LG1 e 1 -2.526 -6.111 -3.984 1.00 0.00 H \r\n> HETATM 1430 H8 LG1 e 1 -1.116 -9.730 -2.678 1.00 0.00 H \r\n> HETATM 1431 H9 LG1 e 1 -0.461 -11.036 -2.108 1.00 0.00 H \r\n> HETATM 1432 H10 LG1 e 1 -0.015 -9.635 -1.565 1.00 0.00 H \r\n> HETATM 1433 H11 LG1 e 1 -2.698 -5.772 -6.242 1.00 0.00 H \r\n> HETATM 1434 H12 LG1 e 1 2.476 -10.843 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1436 S1 LG1 f 1 3.780 -7.074 -18.532 1.00 0.00 S \r\n> HETATM 1437 S2 LG1 f 1 4.945 -9.292 -16.955 1.00 0.00 S \r\n> HETATM 1438 N1 LG1 f 1 5.867 -8.347 -19.278 1.00 0.00 N \r\n> HETATM 1439 O1 LG1 f 1 8.889 -9.593 -17.987 1.00 0.00 O \r\n> HETATM 1440 C1 LG1 f 1 4.537 -6.563 -20.029 1.00 0.00 C \r\n> HETATM 1441 O2 LG1 f 1 6.512 -7.274 -21.186 1.00 0.00 O \r\n> HETATM 1442 C2 LG1 f 1 4.956 -8.314 -18.253 1.00 0.00 C \r\n> HETATM 1443 C3 LG1 f 1 6.991 -9.256 -19.278 1.00 0.00 C \r\n> HETATM 1444 C4 LG1 f 1 1.224 -2.165 -21.611 1.00 0.00 C \r\n> HETATM 1445 C5 LG1 f 1 3.025 -3.887 -22.012 1.00 0.00 C \r\n> HETATM 1446 C6 LG1 f 1 5.729 -7.382 -20.272 1.00 0.00 C \r\n> HETATM 1447 C7 LG1 f 1 2.036 -2.908 -22.454 1.00 0.00 C \r\n> HETATM 1448 C8 LG1 f 1 3.073 -4.711 -20.950 1.00 0.00 C \r\n> HETATM 1449 C9 LG1 f 1 8.156 -8.677 -18.537 1.00 0.00 C \r\n> HETATM 1450 C10 LG1 f 1 1.906 -2.688 -23.809 1.00 0.00 C \r\n> HETATM 1451 C11 LG1 f 1 0.993 -1.792 -24.316 1.00 0.00 C \r\n> HETATM 1452 O3 LG1 f 1 8.367 -7.486 -18.484 1.00 0.00 O \r\n> HETATM 1453 C12 LG1 f 1 0.327 -1.260 -22.116 1.00 0.00 C \r\n> HETATM 1454 C13 LG1 f 1 2.009 -4.784 -19.892 1.00 0.00 C \r\n> HETATM 1455 C14 LG1 f 1 0.216 -1.063 -23.460 1.00 0.00 C \r\n> HETATM 1456 C15 LG1 f 1 4.190 -5.609 -20.897 1.00 0.00 C \r\n> HETATM 1457 H13 LG1 f 1 9.520 -9.256 -17.573 1.00 0.00 H \r\n> HETATM 1458 H1 LG1 f 1 6.728 -10.092 -18.862 1.00 0.00 H \r\n> HETATM 1459 H2 LG1 f 1 7.251 -9.444 -20.192 1.00 0.00 H \r\n> HETATM 1460 H3 LG1 f 1 1.289 -2.282 -20.692 1.00 0.00 H \r\n> HETATM 1461 H4 LG1 f 1 3.764 -3.955 -22.573 1.00 0.00 H \r\n> HETATM 1462 H5 LG1 f 1 2.452 -3.159 -24.397 1.00 0.00 H \r\n> HETATM 1463 H6 LG1 f 1 0.905 -1.683 -25.235 1.00 0.00 H \r\n> HETATM 1464 H7 LG1 f 1 -0.213 -0.776 -21.534 1.00 0.00 H \r\n> HETATM 1465 H8 LG1 f 1 1.197 -4.395 -20.228 1.00 0.00 H \r\n> HETATM 1466 H9 LG1 f 1 1.852 -5.701 -19.658 1.00 0.00 H \r\n> HETATM 1467 H10 LG1 f 1 2.298 -4.300 -19.115 1.00 0.00 H \r\n> HETATM 1468 H11 LG1 f 1 -0.386 -0.436 -23.792 1.00 0.00 H \r\n> HETATM 1469 H12 LG1 f 1 4.789 -5.508 -21.602 1.00 0.00 H \r\n> TER \r\n> HETATM 1471 S1 LG1 g 1 1.468 -7.074 -0.983 1.00 0.00 S \r\n> HETATM 1472 S2 LG1 g 1 2.633 -9.292 0.595 1.00 0.00 S \r\n> HETATM 1473 N1 LG1 g 1 3.554 -8.347 -1.728 1.00 0.00 N \r\n> HETATM 1474 O1 LG1 g 1 6.577 -9.593 -0.437 1.00 0.00 O \r\n> HETATM 1475 C1 LG1 g 1 2.224 -6.563 -2.479 1.00 0.00 C \r\n> HETATM 1476 O2 LG1 g 1 4.199 -7.274 -3.636 1.00 0.00 O \r\n> HETATM 1477 C2 LG1 g 1 2.643 -8.314 -0.703 1.00 0.00 C \r\n> HETATM 1478 C3 LG1 g 1 4.678 -9.256 -1.728 1.00 0.00 C \r\n> HETATM 1479 C4 LG1 g 1 -1.089 -2.165 -4.061 1.00 0.00 C \r\n> HETATM 1480 C5 LG1 g 1 0.713 -3.887 -4.463 1.00 0.00 C \r\n> HETATM 1481 C6 LG1 g 1 3.416 -7.382 -2.722 1.00 0.00 C \r\n> HETATM 1482 C7 LG1 g 1 -0.276 -2.908 -4.904 1.00 0.00 C \r\n> HETATM 1483 C8 LG1 g 1 0.760 -4.711 -3.400 1.00 0.00 C \r\n> HETATM 1484 C9 LG1 g 1 5.843 -8.677 -0.987 1.00 0.00 C \r\n> HETATM 1485 C10 LG1 g 1 -0.406 -2.688 -6.259 1.00 0.00 C \r\n> HETATM 1486 C11 LG1 g 1 -1.319 -1.792 -6.767 1.00 0.00 C \r\n> HETATM 1487 O3 LG1 g 1 6.054 -7.486 -0.934 1.00 0.00 O \r\n> HETATM 1488 C12 LG1 g 1 -1.986 -1.260 -4.566 1.00 0.00 C \r\n> HETATM 1489 C13 LG1 g 1 -0.304 -4.784 -2.342 1.00 0.00 C \r\n> HETATM 1490 C14 LG1 g 1 -2.097 -1.063 -5.910 1.00 0.00 C \r\n> HETATM 1491 C15 LG1 g 1 1.877 -5.609 -3.347 1.00 0.00 C \r\n> HETATM 1492 H13 LG1 g 1 7.208 -9.256 -0.023 1.00 0.00 H \r\n> HETATM 1493 H1 LG1 g 1 4.415 -10.092 -1.312 1.00 0.00 H \r\n> HETATM 1494 H2 LG1 g 1 4.939 -9.444 -2.642 1.00 0.00 H \r\n> HETATM 1495 H3 LG1 g 1 -1.023 -2.282 -3.142 1.00 0.00 H \r\n> HETATM 1496 H4 LG1 g 1 1.451 -3.955 -5.023 1.00 0.00 H \r\n> HETATM 1497 H5 LG1 g 1 0.139 -3.159 -6.847 1.00 0.00 H \r\n> HETATM 1498 H6 LG1 g 1 -1.408 -1.683 -7.685 1.00 0.00 H \r\n> HETATM 1499 H7 LG1 g 1 -2.526 -0.776 -3.984 1.00 0.00 H \r\n> HETATM 1500 H8 LG1 g 1 -1.116 -4.395 -2.678 1.00 0.00 H \r\n> HETATM 1501 H9 LG1 g 1 -0.461 -5.701 -2.108 1.00 0.00 H \r\n> HETATM 1502 H10 LG1 g 1 -0.015 -4.300 -1.565 1.00 0.00 H \r\n> HETATM 1503 H11 LG1 g 1 -2.698 -0.436 -6.242 1.00 0.00 H \r\n> HETATM 1504 H12 LG1 g 1 2.476 -5.508 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1506 S1 LG1 h 1 3.780 -1.738 -18.532 1.00 0.00 S \r\n> HETATM 1507 S2 LG1 h 1 4.945 -3.957 -16.955 1.00 0.00 S \r\n> HETATM 1508 N1 LG1 h 1 5.867 -3.011 -19.278 1.00 0.00 N \r\n> HETATM 1509 O1 LG1 h 1 8.889 -4.258 -17.987 1.00 0.00 O \r\n> HETATM 1510 C1 LG1 h 1 4.537 -1.228 -20.029 1.00 0.00 C \r\n> HETATM 1511 O2 LG1 h 1 6.512 -1.939 -21.186 1.00 0.00 O \r\n> HETATM 1512 C2 LG1 h 1 4.956 -2.978 -18.253 1.00 0.00 C \r\n> HETATM 1513 C3 LG1 h 1 6.991 -3.921 -19.278 1.00 0.00 C \r\n> HETATM 1514 C4 LG1 h 1 1.224 3.171 -21.611 1.00 0.00 C \r\n> HETATM 1515 C5 LG1 h 1 3.025 1.448 -22.012 1.00 0.00 C \r\n> HETATM 1516 C6 LG1 h 1 5.729 -2.047 -20.272 1.00 0.00 C \r\n> HETATM 1517 C7 LG1 h 1 2.036 2.427 -22.454 1.00 0.00 C \r\n> HETATM 1518 C8 LG1 h 1 3.073 0.624 -20.950 1.00 0.00 C \r\n> HETATM 1519 C9 LG1 h 1 8.156 -3.342 -18.537 1.00 0.00 C \r\n> HETATM 1520 C10 LG1 h 1 1.906 2.647 -23.809 1.00 0.00 C \r\n> HETATM 1521 C11 LG1 h 1 0.993 3.543 -24.316 1.00 0.00 C \r\n> HETATM 1522 O3 LG1 h 1 8.367 -2.151 -18.484 1.00 0.00 O \r\n> HETATM 1523 C12 LG1 h 1 0.327 4.075 -22.116 1.00 0.00 C \r\n> HETATM 1524 C13 LG1 h 1 2.009 0.552 -19.892 1.00 0.00 C \r\n> HETATM 1525 C14 LG1 h 1 0.216 4.272 -23.460 1.00 0.00 C \r\n> HETATM 1526 C15 LG1 h 1 4.190 -0.274 -20.897 1.00 0.00 C \r\n> HETATM 1527 H13 LG1 h 1 9.520 -3.921 -17.573 1.00 0.00 H \r\n> HETATM 1528 H1 LG1 h 1 6.728 -4.756 -18.862 1.00 0.00 H \r\n> HETATM 1529 H2 LG1 h 1 7.251 -4.109 -20.192 1.00 0.00 H \r\n> HETATM 1530 H3 LG1 h 1 1.289 3.054 -20.692 1.00 0.00 H \r\n> HETATM 1531 H4 LG1 h 1 3.764 1.381 -22.573 1.00 0.00 H \r\n> HETATM 1532 H5 LG1 h 1 2.452 2.176 -24.397 1.00 0.00 H \r\n> HETATM 1533 H6 LG1 h 1 0.905 3.653 -25.235 1.00 0.00 H \r\n> HETATM 1534 H7 LG1 h 1 -0.213 4.560 -21.534 1.00 0.00 H \r\n> HETATM 1535 H8 LG1 h 1 1.197 0.940 -20.228 1.00 0.00 H \r\n> HETATM 1536 H9 LG1 h 1 1.852 -0.366 -19.658 1.00 0.00 H \r\n> HETATM 1537 H10 LG1 h 1 2.298 1.036 -19.115 1.00 0.00 H \r\n> HETATM 1538 H11 LG1 h 1 -0.386 4.899 -23.792 1.00 0.00 H \r\n> HETATM 1539 H12 LG1 h 1 4.789 -0.172 -21.602 1.00 0.00 H \r\n> TER \r\n> HETATM 1541 S1 LG1 i 1 1.468 -1.738 -0.983 1.00 0.00 S \r\n> HETATM 1542 S2 LG1 i 1 2.633 -3.957 0.595 1.00 0.00 S \r\n> HETATM 1543 N1 LG1 i 1 3.554 -3.011 -1.728 1.00 0.00 N \r\n> HETATM 1544 O1 LG1 i 1 6.577 -4.258 -0.437 1.00 0.00 O \r\n> HETATM 1545 C1 LG1 i 1 2.224 -1.228 -2.479 1.00 0.00 C \r\n> HETATM 1546 O2 LG1 i 1 4.199 -1.939 -3.636 1.00 0.00 O \r\n> HETATM 1547 C2 LG1 i 1 2.643 -2.978 -0.703 1.00 0.00 C \r\n> HETATM 1548 C3 LG1 i 1 4.678 -3.921 -1.728 1.00 0.00 C \r\n> HETATM 1549 C4 LG1 i 1 -1.089 3.171 -4.061 1.00 0.00 C \r\n> HETATM 1550 C5 LG1 i 1 0.713 1.448 -4.463 1.00 0.00 C \r\n> HETATM 1551 C6 LG1 i 1 3.416 -2.047 -2.722 1.00 0.00 C \r\n> HETATM 1552 C7 LG1 i 1 -0.276 2.427 -4.904 1.00 0.00 C \r\n> HETATM 1553 C8 LG1 i 1 0.760 0.624 -3.400 1.00 0.00 C \r\n> HETATM 1554 C9 LG1 i 1 5.843 -3.342 -0.987 1.00 0.00 C \r\n> HETATM 1555 C10 LG1 i 1 -0.406 2.647 -6.259 1.00 0.00 C \r\n> HETATM 1556 C11 LG1 i 1 -1.319 3.543 -6.767 1.00 0.00 C \r\n> HETATM 1557 O3 LG1 i 1 6.054 -2.151 -0.934 1.00 0.00 O \r\n> HETATM 1558 C12 LG1 i 1 -1.986 4.075 -4.566 1.00 0.00 C \r\n> HETATM 1559 C13 LG1 i 1 -0.304 0.552 -2.342 1.00 0.00 C \r\n> HETATM 1560 C14 LG1 i 1 -2.097 4.272 -5.910 1.00 0.00 C \r\n> HETATM 1561 C15 LG1 i 1 1.877 -0.274 -3.347 1.00 0.00 C \r\n> HETATM 1562 H13 LG1 i 1 7.208 -3.921 -0.023 1.00 0.00 H \r\n> HETATM 1563 H1 LG1 i 1 4.415 -4.756 -1.312 1.00 0.00 H \r\n> HETATM 1564 H2 LG1 i 1 4.939 -4.109 -2.642 1.00 0.00 H \r\n> HETATM 1565 H3 LG1 i 1 -1.023 3.054 -3.142 1.00 0.00 H \r\n> HETATM 1566 H4 LG1 i 1 1.451 1.381 -5.023 1.00 0.00 H \r\n> HETATM 1567 H5 LG1 i 1 0.139 2.176 -6.847 1.00 0.00 H \r\n> HETATM 1568 H6 LG1 i 1 -1.408 3.653 -7.685 1.00 0.00 H \r\n> HETATM 1569 H7 LG1 i 1 -2.526 4.560 -3.984 1.00 0.00 H \r\n> HETATM 1570 H8 LG1 i 1 -1.116 0.940 -2.678 1.00 0.00 H \r\n> HETATM 1571 H9 LG1 i 1 -0.461 -0.366 -2.108 1.00 0.00 H \r\n> HETATM 1572 H10 LG1 i 1 -0.015 1.036 -1.565 1.00 0.00 H \r\n> HETATM 1573 H11 LG1 i 1 -2.698 4.899 -6.242 1.00 0.00 H \r\n> HETATM 1574 H12 LG1 i 1 2.476 -0.172 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1576 S1 LG1 j 1 3.780 3.597 -18.532 1.00 0.00 S \r\n> HETATM 1577 S2 LG1 j 1 4.945 1.379 -16.955 1.00 0.00 S \r\n> HETATM 1578 N1 LG1 j 1 5.867 2.324 -19.278 1.00 0.00 N \r\n> HETATM 1579 O1 LG1 j 1 8.889 1.077 -17.987 1.00 0.00 O \r\n> HETATM 1580 C1 LG1 j 1 4.537 4.107 -20.029 1.00 0.00 C \r\n> HETATM 1581 O2 LG1 j 1 6.512 3.396 -21.186 1.00 0.00 O \r\n> HETATM 1582 C2 LG1 j 1 4.956 2.357 -18.253 1.00 0.00 C \r\n> HETATM 1583 C3 LG1 j 1 6.991 1.415 -19.278 1.00 0.00 C \r\n> HETATM 1584 C4 LG1 j 1 1.224 8.506 -21.611 1.00 0.00 C \r\n> HETATM 1585 C5 LG1 j 1 3.025 6.783 -22.012 1.00 0.00 C \r\n> HETATM 1586 C6 LG1 j 1 5.729 3.289 -20.272 1.00 0.00 C \r\n> HETATM 1587 C7 LG1 j 1 2.036 7.762 -22.454 1.00 0.00 C \r\n> HETATM 1588 C8 LG1 j 1 3.073 5.959 -20.950 1.00 0.00 C \r\n> HETATM 1589 C9 LG1 j 1 8.156 1.993 -18.537 1.00 0.00 C \r\n> HETATM 1590 C10 LG1 j 1 1.906 7.982 -23.809 1.00 0.00 C \r\n> HETATM 1591 C11 LG1 j 1 0.993 8.878 -24.316 1.00 0.00 C \r\n> HETATM 1592 O3 LG1 j 1 8.367 3.185 -18.484 1.00 0.00 O \r\n> HETATM 1593 C12 LG1 j 1 0.327 9.410 -22.116 1.00 0.00 C \r\n> HETATM 1594 C13 LG1 j 1 2.009 5.887 -19.892 1.00 0.00 C \r\n> HETATM 1595 C14 LG1 j 1 0.216 9.607 -23.460 1.00 0.00 C \r\n> HETATM 1596 C15 LG1 j 1 4.190 5.061 -20.897 1.00 0.00 C \r\n> HETATM 1597 H13 LG1 j 1 9.520 1.414 -17.573 1.00 0.00 H \r\n> HETATM 1598 H1 LG1 j 1 6.728 0.579 -18.862 1.00 0.00 H \r\n> HETATM 1599 H2 LG1 j 1 7.251 1.226 -20.192 1.00 0.00 H \r\n> HETATM 1600 H3 LG1 j 1 1.289 8.389 -20.692 1.00 0.00 H \r\n> HETATM 1601 H4 LG1 j 1 3.764 6.716 -22.573 1.00 0.00 H \r\n> HETATM 1602 H5 LG1 j 1 2.452 7.512 -24.397 1.00 0.00 H \r\n> HETATM 1603 H6 LG1 j 1 0.905 8.988 -25.235 1.00 0.00 H \r\n> HETATM 1604 H7 LG1 j 1 -0.213 9.895 -21.534 1.00 0.00 H \r\n> HETATM 1605 H8 LG1 j 1 1.197 6.276 -20.228 1.00 0.00 H \r\n> HETATM 1606 H9 LG1 j 1 1.852 4.969 -19.658 1.00 0.00 H \r\n> HETATM 1607 H10 LG1 j 1 2.298 6.371 -19.115 1.00 0.00 H \r\n> HETATM 1608 H11 LG1 j 1 -0.386 10.234 -23.792 1.00 0.00 H \r\n> HETATM 1609 H12 LG1 j 1 4.789 5.163 -21.602 1.00 0.00 H \r\n> TER \r\n> HETATM 1611 S1 LG1 k 1 1.468 3.597 -0.983 1.00 0.00 S \r\n> HETATM 1612 S2 LG1 k 1 2.633 1.379 0.595 1.00 0.00 S \r\n> HETATM 1613 N1 LG1 k 1 3.554 2.324 -1.728 1.00 0.00 N \r\n> HETATM 1614 O1 LG1 k 1 6.577 1.077 -0.437 1.00 0.00 O \r\n> HETATM 1615 C1 LG1 k 1 2.224 4.107 -2.479 1.00 0.00 C \r\n> HETATM 1616 O2 LG1 k 1 4.199 3.396 -3.636 1.00 0.00 O \r\n> HETATM 1617 C2 LG1 k 1 2.643 2.357 -0.703 1.00 0.00 C \r\n> HETATM 1618 C3 LG1 k 1 4.678 1.415 -1.728 1.00 0.00 C \r\n> HETATM 1619 C4 LG1 k 1 -1.089 8.506 -4.061 1.00 0.00 C \r\n> HETATM 1620 C5 LG1 k 1 0.713 6.783 -4.463 1.00 0.00 C \r\n> HETATM 1621 C6 LG1 k 1 3.416 3.289 -2.722 1.00 0.00 C \r\n> HETATM 1622 C7 LG1 k 1 -0.276 7.762 -4.904 1.00 0.00 C \r\n> HETATM 1623 C8 LG1 k 1 0.760 5.959 -3.400 1.00 0.00 C \r\n> HETATM 1624 C9 LG1 k 1 5.843 1.993 -0.987 1.00 0.00 C \r\n> HETATM 1625 C10 LG1 k 1 -0.406 7.982 -6.259 1.00 0.00 C \r\n> HETATM 1626 C11 LG1 k 1 -1.319 8.878 -6.767 1.00 0.00 C \r\n> HETATM 1627 O3 LG1 k 1 6.054 3.185 -0.934 1.00 0.00 O \r\n> HETATM 1628 C12 LG1 k 1 -1.986 9.410 -4.566 1.00 0.00 C \r\n> HETATM 1629 C13 LG1 k 1 -0.304 5.887 -2.342 1.00 0.00 C \r\n> HETATM 1630 C14 LG1 k 1 -2.097 9.607 -5.910 1.00 0.00 C \r\n> HETATM 1631 C15 LG1 k 1 1.877 5.061 -3.347 1.00 0.00 C \r\n> HETATM 1632 H13 LG1 k 1 7.208 1.414 -0.023 1.00 0.00 H \r\n> HETATM 1633 H1 LG1 k 1 4.415 0.579 -1.312 1.00 0.00 H \r\n> HETATM 1634 H2 LG1 k 1 4.939 1.226 -2.642 1.00 0.00 H \r\n> HETATM 1635 H3 LG1 k 1 -1.023 8.389 -3.142 1.00 0.00 H \r\n> HETATM 1636 H4 LG1 k 1 1.451 6.716 -5.023 1.00 0.00 H \r\n> HETATM 1637 H5 LG1 k 1 0.139 7.512 -6.847 1.00 0.00 H \r\n> HETATM 1638 H6 LG1 k 1 -1.408 8.988 -7.685 1.00 0.00 H \r\n> HETATM 1639 H7 LG1 k 1 -2.526 9.895 -3.984 1.00 0.00 H \r\n> HETATM 1640 H8 LG1 k 1 -1.116 6.276 -2.678 1.00 0.00 H \r\n> HETATM 1641 H9 LG1 k 1 -0.461 4.969 -2.108 1.00 0.00 H \r\n> HETATM 1642 H10 LG1 k 1 -0.015 6.371 -1.565 1.00 0.00 H \r\n> HETATM 1643 H11 LG1 k 1 -2.698 10.234 -6.242 1.00 0.00 H \r\n> HETATM 1644 H12 LG1 k 1 2.476 5.163 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1646 S1 LG1 l 1 1.468 8.932 -0.983 1.00 0.00 S \r\n> HETATM 1647 S2 LG1 l 1 2.633 6.714 0.595 1.00 0.00 S \r\n> HETATM 1648 N1 LG1 l 1 3.554 7.659 -1.728 1.00 0.00 N \r\n> HETATM 1649 O1 LG1 l 1 6.577 6.413 -0.437 1.00 0.00 O \r\n> HETATM 1650 C1 LG1 l 1 2.224 9.443 -2.479 1.00 0.00 C \r\n> HETATM 1651 O2 LG1 l 1 4.199 8.732 -3.636 1.00 0.00 O \r\n> HETATM 1652 C2 LG1 l 1 2.643 7.692 -0.703 1.00 0.00 C \r\n> HETATM 1653 C3 LG1 l 1 4.678 6.750 -1.728 1.00 0.00 C \r\n> HETATM 1654 C4 LG1 l 1 -1.089 13.841 -4.061 1.00 0.00 C \r\n> HETATM 1655 C5 LG1 l 1 0.713 12.119 -4.463 1.00 0.00 C \r\n> HETATM 1656 C6 LG1 l 1 3.416 8.624 -2.722 1.00 0.00 C \r\n> HETATM 1657 C7 LG1 l 1 -0.276 13.098 -4.904 1.00 0.00 C \r\n> HETATM 1658 C8 LG1 l 1 0.760 11.295 -3.400 1.00 0.00 C \r\n> HETATM 1659 C9 LG1 l 1 5.843 7.328 -0.987 1.00 0.00 C \r\n> HETATM 1660 C10 LG1 l 1 -0.406 13.318 -6.259 1.00 0.00 C \r\n> HETATM 1661 C11 LG1 l 1 -1.319 14.214 -6.767 1.00 0.00 C \r\n> HETATM 1662 O3 LG1 l 1 6.054 8.520 -0.934 1.00 0.00 O \r\n> HETATM 1663 C12 LG1 l 1 -1.986 14.746 -4.566 1.00 0.00 C \r\n> HETATM 1664 C13 LG1 l 1 -0.304 11.222 -2.342 1.00 0.00 C \r\n> HETATM 1665 C14 LG1 l 1 -2.097 14.943 -5.910 1.00 0.00 C \r\n> HETATM 1666 C15 LG1 l 1 1.877 10.397 -3.347 1.00 0.00 C \r\n> HETATM 1667 H13 LG1 l 1 7.208 6.750 -0.023 1.00 0.00 H \r\n> HETATM 1668 H1 LG1 l 1 4.415 5.914 -1.312 1.00 0.00 H \r\n> HETATM 1669 H2 LG1 l 1 4.939 6.562 -2.642 1.00 0.00 H \r\n> HETATM 1670 H3 LG1 l 1 -1.023 13.724 -3.142 1.00 0.00 H \r\n> HETATM 1671 H4 LG1 l 1 1.451 12.051 -5.023 1.00 0.00 H \r\n> HETATM 1672 H5 LG1 l 1 0.139 12.847 -6.847 1.00 0.00 H \r\n> HETATM 1673 H6 LG1 l 1 -1.408 14.323 -7.685 1.00 0.00 H \r\n> HETATM 1674 H7 LG1 l 1 -2.526 15.230 -3.984 1.00 0.00 H \r\n> HETATM 1675 H8 LG1 l 1 -1.116 11.611 -2.678 1.00 0.00 H \r\n> HETATM 1676 H9 LG1 l 1 -0.461 10.305 -2.108 1.00 0.00 H \r\n> HETATM 1677 H10 LG1 l 1 -0.015 11.706 -1.565 1.00 0.00 H \r\n> HETATM 1678 H11 LG1 l 1 -2.698 15.570 -6.242 1.00 0.00 H \r\n> HETATM 1679 H12 LG1 l 1 2.476 10.498 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1681 S1 LG1 m 1 16.158 -7.074 -0.983 1.00 0.00 S \r\n> HETATM 1682 S2 LG1 m 1 17.323 -9.292 0.595 1.00 0.00 S \r\n> HETATM 1683 N1 LG1 m 1 18.244 -8.347 -1.728 1.00 0.00 N \r\n> HETATM 1684 O1 LG1 m 1 21.267 -9.593 -0.437 1.00 0.00 O \r\n> HETATM 1685 C1 LG1 m 1 16.914 -6.563 -2.479 1.00 0.00 C \r\n> HETATM 1686 O2 LG1 m 1 18.889 -7.274 -3.636 1.00 0.00 O \r\n> HETATM 1687 C2 LG1 m 1 17.334 -8.314 -0.703 1.00 0.00 C \r\n> HETATM 1688 C3 LG1 m 1 19.368 -9.256 -1.728 1.00 0.00 C \r\n> HETATM 1689 C4 LG1 m 1 13.601 -2.165 -4.061 1.00 0.00 C \r\n> HETATM 1690 C5 LG1 m 1 15.403 -3.887 -4.463 1.00 0.00 C \r\n> HETATM 1691 C6 LG1 m 1 18.107 -7.382 -2.722 1.00 0.00 C \r\n> HETATM 1692 C7 LG1 m 1 14.414 -2.908 -4.904 1.00 0.00 C \r\n> HETATM 1693 C8 LG1 m 1 15.451 -4.711 -3.400 1.00 0.00 C \r\n> HETATM 1694 C9 LG1 m 1 20.533 -8.677 -0.987 1.00 0.00 C \r\n> HETATM 1695 C10 LG1 m 1 14.284 -2.688 -6.259 1.00 0.00 C \r\n> HETATM 1696 C11 LG1 m 1 13.371 -1.792 -6.767 1.00 0.00 C \r\n> HETATM 1697 O3 LG1 m 1 20.745 -7.486 -0.934 1.00 0.00 O \r\n> HETATM 1698 C12 LG1 m 1 12.704 -1.260 -4.566 1.00 0.00 C \r\n> HETATM 1699 C13 LG1 m 1 14.387 -4.784 -2.342 1.00 0.00 C \r\n> HETATM 1700 C14 LG1 m 1 12.594 -1.063 -5.910 1.00 0.00 C \r\n> HETATM 1701 C15 LG1 m 1 16.568 -5.609 -3.347 1.00 0.00 C \r\n> HETATM 1702 H13 LG1 m 1 21.898 -9.256 -0.023 1.00 0.00 H \r\n> HETATM 1703 H1 LG1 m 1 19.106 -10.092 -1.312 1.00 0.00 H \r\n> HETATM 1704 H2 LG1 m 1 19.629 -9.444 -2.642 1.00 0.00 H \r\n> HETATM 1705 H3 LG1 m 1 13.667 -2.282 -3.142 1.00 0.00 H \r\n> HETATM 1706 H4 LG1 m 1 16.142 -3.955 -5.023 1.00 0.00 H \r\n> HETATM 1707 H5 LG1 m 1 14.830 -3.159 -6.847 1.00 0.00 H \r\n> HETATM 1708 H6 LG1 m 1 13.283 -1.683 -7.685 1.00 0.00 H \r\n> HETATM 1709 H7 LG1 m 1 12.165 -0.776 -3.984 1.00 0.00 H \r\n> HETATM 1710 H8 LG1 m 1 13.574 -4.395 -2.678 1.00 0.00 H \r\n> HETATM 1711 H9 LG1 m 1 14.229 -5.701 -2.108 1.00 0.00 H \r\n> HETATM 1712 H10 LG1 m 1 14.676 -4.300 -1.565 1.00 0.00 H \r\n> HETATM 1713 H11 LG1 m 1 11.992 -0.436 -6.242 1.00 0.00 H \r\n> HETATM 1714 H12 LG1 m 1 17.166 -5.508 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1716 S1 LG1 n 1 16.158 -1.738 -0.983 1.00 0.00 S \r\n> HETATM 1717 S2 LG1 n 1 17.323 -3.957 0.595 1.00 0.00 S \r\n> HETATM 1718 N1 LG1 n 1 18.244 -3.011 -1.728 1.00 0.00 N \r\n> HETATM 1719 O1 LG1 n 1 21.267 -4.258 -0.437 1.00 0.00 O \r\n> HETATM 1720 C1 LG1 n 1 16.914 -1.228 -2.479 1.00 0.00 C \r\n> HETATM 1721 O2 LG1 n 1 18.889 -1.939 -3.636 1.00 0.00 O \r\n> HETATM 1722 C2 LG1 n 1 17.334 -2.978 -0.703 1.00 0.00 C \r\n> HETATM 1723 C3 LG1 n 1 19.368 -3.921 -1.728 1.00 0.00 C \r\n> HETATM 1724 C4 LG1 n 1 13.601 3.171 -4.061 1.00 0.00 C \r\n> HETATM 1725 C5 LG1 n 1 15.403 1.448 -4.463 1.00 0.00 C \r\n> HETATM 1726 C6 LG1 n 1 18.107 -2.047 -2.722 1.00 0.00 C \r\n> HETATM 1727 C7 LG1 n 1 14.414 2.427 -4.904 1.00 0.00 C \r\n> HETATM 1728 C8 LG1 n 1 15.451 0.624 -3.400 1.00 0.00 C \r\n> HETATM 1729 C9 LG1 n 1 20.533 -3.342 -0.987 1.00 0.00 C \r\n> HETATM 1730 C10 LG1 n 1 14.284 2.647 -6.259 1.00 0.00 C \r\n> HETATM 1731 C11 LG1 n 1 13.371 3.543 -6.767 1.00 0.00 C \r\n> HETATM 1732 O3 LG1 n 1 20.745 -2.151 -0.934 1.00 0.00 O \r\n> HETATM 1733 C12 LG1 n 1 12.704 4.075 -4.566 1.00 0.00 C \r\n> HETATM 1734 C13 LG1 n 1 14.387 0.552 -2.342 1.00 0.00 C \r\n> HETATM 1735 C14 LG1 n 1 12.594 4.272 -5.910 1.00 0.00 C \r\n> HETATM 1736 C15 LG1 n 1 16.568 -0.274 -3.347 1.00 0.00 C \r\n> HETATM 1737 H13 LG1 n 1 21.898 -3.921 -0.023 1.00 0.00 H \r\n> HETATM 1738 H1 LG1 n 1 19.106 -4.756 -1.312 1.00 0.00 H \r\n> HETATM 1739 H2 LG1 n 1 19.629 -4.109 -2.642 1.00 0.00 H \r\n> HETATM 1740 H3 LG1 n 1 13.667 3.054 -3.142 1.00 0.00 H \r\n> HETATM 1741 H4 LG1 n 1 16.142 1.381 -5.023 1.00 0.00 H \r\n> HETATM 1742 H5 LG1 n 1 14.830 2.176 -6.847 1.00 0.00 H \r\n> HETATM 1743 H6 LG1 n 1 13.283 3.653 -7.685 1.00 0.00 H \r\n> HETATM 1744 H7 LG1 n 1 12.165 4.560 -3.984 1.00 0.00 H \r\n> HETATM 1745 H8 LG1 n 1 13.574 0.940 -2.678 1.00 0.00 H \r\n> HETATM 1746 H9 LG1 n 1 14.229 -0.366 -2.108 1.00 0.00 H \r\n> HETATM 1747 H10 LG1 n 1 14.676 1.036 -1.565 1.00 0.00 H \r\n> HETATM 1748 H11 LG1 n 1 11.992 4.899 -6.242 1.00 0.00 H \r\n> HETATM 1749 H12 LG1 n 1 17.166 -0.172 -4.052 1.00 0.00 H \r\n> TER \r\n> HETATM 1751 S1 LG1 o 1 -7.666 -9.741 -7.793 1.00 0.00 S \r\n> HETATM 1752 S2 LG1 o 1 -8.831 -11.960 -9.370 1.00 0.00 S \r\n> HETATM 1753 N1 LG1 o 1 -9.752 -11.014 -7.047 1.00 0.00 N \r\n> HETATM 1754 O1 LG1 o 1 -12.775 -12.261 -8.339 1.00 0.00 O \r\n> HETATM 1755 C1 LG1 o 1 -8.422 -9.231 -6.296 1.00 0.00 C \r\n> HETATM 1756 O2 LG1 o 1 -10.397 -9.942 -5.139 1.00 0.00 O \r\n> HETATM 1757 C2 LG1 o 1 -8.842 -10.981 -8.072 1.00 0.00 C \r\n> HETATM 1758 C3 LG1 o 1 -10.876 -11.924 -7.047 1.00 0.00 C \r\n> HETATM 1759 C4 LG1 o 1 -5.109 -4.832 -4.714 1.00 0.00 C \r\n> HETATM 1760 C5 LG1 o 1 -6.911 -6.555 -4.313 1.00 0.00 C \r\n> HETATM 1761 C6 LG1 o 1 -9.615 -10.050 -6.053 1.00 0.00 C \r\n> HETATM 1762 C7 LG1 o 1 -5.922 -5.576 -3.871 1.00 0.00 C \r\n> HETATM 1763 C8 LG1 o 1 -6.959 -7.379 -5.375 1.00 0.00 C \r\n> HETATM 1764 C9 LG1 o 1 -12.041 -11.345 -7.788 1.00 0.00 C \r\n> HETATM 1765 C10 LG1 o 1 -5.792 -5.356 -2.516 1.00 0.00 C \r\n> HETATM 1766 C11 LG1 o 1 -4.879 -4.460 -2.009 1.00 0.00 C \r\n> HETATM 1767 O3 LG1 o 1 -12.253 -10.154 -7.841 1.00 0.00 O \r\n> HETATM 1768 C12 LG1 o 1 -4.212 -3.928 -4.209 1.00 0.00 C \r\n> HETATM 1769 C13 LG1 o 1 -5.895 -7.451 -6.433 1.00 0.00 C \r\n> HETATM 1770 C14 LG1 o 1 -4.102 -3.731 -2.865 1.00 0.00 C \r\n> HETATM 1771 C15 LG1 o 1 -8.076 -8.277 -5.429 1.00 0.00 C \r\n> HETATM 1772 H13 LG1 o 1 -13.406 -11.924 -8.752 1.00 0.00 H \r\n> HETATM 1773 H1 LG1 o 1 -10.614 -12.759 -7.463 1.00 0.00 H \r\n> HETATM 1774 H2 LG1 o 1 -11.137 -12.112 -6.133 1.00 0.00 H \r\n> HETATM 1775 H3 LG1 o 1 -5.175 -4.949 -5.633 1.00 0.00 H \r\n> HETATM 1776 H4 LG1 o 1 -7.650 -6.622 -3.752 1.00 0.00 H \r\n> HETATM 1777 H5 LG1 o 1 -6.338 -5.827 -1.928 1.00 0.00 H \r\n> HETATM 1778 H6 LG1 o 1 -4.791 -4.350 -1.090 1.00 0.00 H \r\n> HETATM 1779 H7 LG1 o 1 -3.673 -3.443 -4.791 1.00 0.00 H \r\n> HETATM 1780 H8 LG1 o 1 -5.083 -7.063 -6.098 1.00 0.00 H \r\n> HETATM 1781 H9 LG1 o 1 -5.738 -8.369 -6.667 1.00 0.00 H \r\n> HETATM 1782 H10 LG1 o 1 -6.184 -6.967 -7.210 1.00 0.00 H \r\n> HETATM 1783 H11 LG1 o 1 -3.500 -3.104 -2.534 1.00 0.00 H \r\n> HETATM 1784 H12 LG1 o 1 -8.674 -8.175 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1786 S1 LG1 p 1 -9.979 -9.741 9.757 1.00 0.00 S \r\n> HETATM 1787 S2 LG1 p 1 -11.144 -11.960 8.179 1.00 0.00 S \r\n> HETATM 1788 N1 LG1 p 1 -12.065 -11.014 10.503 1.00 0.00 N \r\n> HETATM 1789 O1 LG1 p 1 -15.088 -12.261 9.211 1.00 0.00 O \r\n> HETATM 1790 C1 LG1 p 1 -10.735 -9.231 11.253 1.00 0.00 C \r\n> HETATM 1791 O2 LG1 p 1 -12.710 -9.942 12.411 1.00 0.00 O \r\n> HETATM 1792 C2 LG1 p 1 -11.154 -10.981 9.478 1.00 0.00 C \r\n> HETATM 1793 C3 LG1 p 1 -13.189 -11.924 10.502 1.00 0.00 C \r\n> HETATM 1794 C4 LG1 p 1 -7.422 -4.832 12.836 1.00 0.00 C \r\n> HETATM 1795 C5 LG1 p 1 -9.224 -6.555 13.237 1.00 0.00 C \r\n> HETATM 1796 C6 LG1 p 1 -11.927 -10.050 11.497 1.00 0.00 C \r\n> HETATM 1797 C7 LG1 p 1 -8.235 -5.576 13.679 1.00 0.00 C \r\n> HETATM 1798 C8 LG1 p 1 -9.271 -7.379 12.175 1.00 0.00 C \r\n> HETATM 1799 C9 LG1 p 1 -14.354 -11.345 9.762 1.00 0.00 C \r\n> HETATM 1800 C10 LG1 p 1 -8.105 -5.356 15.033 1.00 0.00 C \r\n> HETATM 1801 C11 LG1 p 1 -7.192 -4.460 15.541 1.00 0.00 C \r\n> HETATM 1802 O3 LG1 p 1 -14.565 -10.154 9.709 1.00 0.00 O \r\n> HETATM 1803 C12 LG1 p 1 -6.525 -3.928 13.341 1.00 0.00 C \r\n> HETATM 1804 C13 LG1 p 1 -8.207 -7.451 11.117 1.00 0.00 C \r\n> HETATM 1805 C14 LG1 p 1 -6.414 -3.731 14.685 1.00 0.00 C \r\n> HETATM 1806 C15 LG1 p 1 -10.388 -8.277 12.121 1.00 0.00 C \r\n> HETATM 1807 H13 LG1 p 1 -15.719 -11.924 8.798 1.00 0.00 H \r\n> HETATM 1808 H1 LG1 p 1 -12.926 -12.759 10.086 1.00 0.00 H \r\n> HETATM 1809 H2 LG1 p 1 -13.450 -12.112 11.417 1.00 0.00 H \r\n> HETATM 1810 H3 LG1 p 1 -7.488 -4.949 11.916 1.00 0.00 H \r\n> HETATM 1811 H4 LG1 p 1 -9.962 -6.622 13.798 1.00 0.00 H \r\n> HETATM 1812 H5 LG1 p 1 -8.650 -5.827 15.622 1.00 0.00 H \r\n> HETATM 1813 H6 LG1 p 1 -7.103 -4.350 16.459 1.00 0.00 H \r\n> HETATM 1814 H7 LG1 p 1 -5.985 -3.443 12.758 1.00 0.00 H \r\n> HETATM 1815 H8 LG1 p 1 -7.395 -7.063 11.452 1.00 0.00 H \r\n> HETATM 1816 H9 LG1 p 1 -8.050 -8.369 10.883 1.00 0.00 H \r\n> HETATM 1817 H10 LG1 p 1 -8.497 -6.967 10.340 1.00 0.00 H \r\n> HETATM 1818 H11 LG1 p 1 -5.813 -3.104 15.016 1.00 0.00 H \r\n> HETATM 1819 H12 LG1 p 1 -10.987 -8.175 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 1821 S1 LG1 q 1 -7.666 -4.406 -7.793 1.00 0.00 S \r\n> HETATM 1822 S2 LG1 q 1 -8.831 -6.624 -9.370 1.00 0.00 S \r\n> HETATM 1823 N1 LG1 q 1 -9.752 -5.679 -7.047 1.00 0.00 N \r\n> HETATM 1824 O1 LG1 q 1 -12.775 -6.926 -8.339 1.00 0.00 O \r\n> HETATM 1825 C1 LG1 q 1 -8.422 -3.896 -6.296 1.00 0.00 C \r\n> HETATM 1826 O2 LG1 q 1 -10.397 -4.607 -5.139 1.00 0.00 O \r\n> HETATM 1827 C2 LG1 q 1 -8.842 -5.646 -8.072 1.00 0.00 C \r\n> HETATM 1828 C3 LG1 q 1 -10.876 -6.588 -7.047 1.00 0.00 C \r\n> HETATM 1829 C4 LG1 q 1 -5.109 0.503 -4.714 1.00 0.00 C \r\n> HETATM 1830 C5 LG1 q 1 -6.911 -1.220 -4.313 1.00 0.00 C \r\n> HETATM 1831 C6 LG1 q 1 -9.615 -4.714 -6.053 1.00 0.00 C \r\n> HETATM 1832 C7 LG1 q 1 -5.922 -0.241 -3.871 1.00 0.00 C \r\n> HETATM 1833 C8 LG1 q 1 -6.959 -2.044 -5.375 1.00 0.00 C \r\n> HETATM 1834 C9 LG1 q 1 -12.041 -6.010 -7.788 1.00 0.00 C \r\n> HETATM 1835 C10 LG1 q 1 -5.792 -0.021 -2.516 1.00 0.00 C \r\n> HETATM 1836 C11 LG1 q 1 -4.879 0.875 -2.009 1.00 0.00 C \r\n> HETATM 1837 O3 LG1 q 1 -12.253 -4.818 -7.841 1.00 0.00 O \r\n> HETATM 1838 C12 LG1 q 1 -4.212 1.407 -4.209 1.00 0.00 C \r\n> HETATM 1839 C13 LG1 q 1 -5.895 -2.116 -6.433 1.00 0.00 C \r\n> HETATM 1840 C14 LG1 q 1 -4.102 1.605 -2.865 1.00 0.00 C \r\n> HETATM 1841 C15 LG1 q 1 -8.076 -2.942 -5.429 1.00 0.00 C \r\n> HETATM 1842 H13 LG1 q 1 -13.406 -6.589 -8.752 1.00 0.00 H \r\n> HETATM 1843 H1 LG1 q 1 -10.614 -7.424 -7.463 1.00 0.00 H \r\n> HETATM 1844 H2 LG1 q 1 -11.137 -6.777 -6.133 1.00 0.00 H \r\n> HETATM 1845 H3 LG1 q 1 -5.175 0.386 -5.633 1.00 0.00 H \r\n> HETATM 1846 H4 LG1 q 1 -7.650 -1.287 -3.752 1.00 0.00 H \r\n> HETATM 1847 H5 LG1 q 1 -6.338 -0.491 -1.928 1.00 0.00 H \r\n> HETATM 1848 H6 LG1 q 1 -4.791 0.985 -1.090 1.00 0.00 H \r\n> HETATM 1849 H7 LG1 q 1 -3.673 1.892 -4.791 1.00 0.00 H \r\n> HETATM 1850 H8 LG1 q 1 -5.083 -1.727 -6.098 1.00 0.00 H \r\n> HETATM 1851 H9 LG1 q 1 -5.738 -3.034 -6.667 1.00 0.00 H \r\n> HETATM 1852 H10 LG1 q 1 -6.184 -1.632 -7.210 1.00 0.00 H \r\n> HETATM 1853 H11 LG1 q 1 -3.500 2.231 -2.534 1.00 0.00 H \r\n> HETATM 1854 H12 LG1 q 1 -8.674 -2.840 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1856 S1 LG1 r 1 -9.979 -4.406 9.757 1.00 0.00 S \r\n> HETATM 1857 S2 LG1 r 1 -11.144 -6.624 8.179 1.00 0.00 S \r\n> HETATM 1858 N1 LG1 r 1 -12.065 -5.679 10.503 1.00 0.00 N \r\n> HETATM 1859 O1 LG1 r 1 -15.088 -6.926 9.211 1.00 0.00 O \r\n> HETATM 1860 C1 LG1 r 1 -10.735 -3.896 11.253 1.00 0.00 C \r\n> HETATM 1861 O2 LG1 r 1 -12.710 -4.607 12.411 1.00 0.00 O \r\n> HETATM 1862 C2 LG1 r 1 -11.154 -5.646 9.478 1.00 0.00 C \r\n> HETATM 1863 C3 LG1 r 1 -13.189 -6.588 10.502 1.00 0.00 C \r\n> HETATM 1864 C4 LG1 r 1 -7.422 0.503 12.836 1.00 0.00 C \r\n> HETATM 1865 C5 LG1 r 1 -9.224 -1.220 13.237 1.00 0.00 C \r\n> HETATM 1866 C6 LG1 r 1 -11.927 -4.714 11.497 1.00 0.00 C \r\n> HETATM 1867 C7 LG1 r 1 -8.235 -0.241 13.679 1.00 0.00 C \r\n> HETATM 1868 C8 LG1 r 1 -9.271 -2.044 12.175 1.00 0.00 C \r\n> HETATM 1869 C9 LG1 r 1 -14.354 -6.010 9.762 1.00 0.00 C \r\n> HETATM 1870 C10 LG1 r 1 -8.105 -0.021 15.033 1.00 0.00 C \r\n> HETATM 1871 C11 LG1 r 1 -7.192 0.875 15.541 1.00 0.00 C \r\n> HETATM 1872 O3 LG1 r 1 -14.565 -4.818 9.709 1.00 0.00 O \r\n> HETATM 1873 C12 LG1 r 1 -6.525 1.407 13.341 1.00 0.00 C \r\n> HETATM 1874 C13 LG1 r 1 -8.207 -2.116 11.117 1.00 0.00 C \r\n> HETATM 1875 C14 LG1 r 1 -6.414 1.605 14.685 1.00 0.00 C \r\n> HETATM 1876 C15 LG1 r 1 -10.388 -2.942 12.121 1.00 0.00 C \r\n> HETATM 1877 H13 LG1 r 1 -15.719 -6.589 8.798 1.00 0.00 H \r\n> HETATM 1878 H1 LG1 r 1 -12.926 -7.424 10.086 1.00 0.00 H \r\n> HETATM 1879 H2 LG1 r 1 -13.450 -6.777 11.417 1.00 0.00 H \r\n> HETATM 1880 H3 LG1 r 1 -7.488 0.386 11.916 1.00 0.00 H \r\n> HETATM 1881 H4 LG1 r 1 -9.962 -1.287 13.798 1.00 0.00 H \r\n> HETATM 1882 H5 LG1 r 1 -8.650 -0.491 15.622 1.00 0.00 H \r\n> HETATM 1883 H6 LG1 r 1 -7.103 0.985 16.459 1.00 0.00 H \r\n> HETATM 1884 H7 LG1 r 1 -5.985 1.892 12.758 1.00 0.00 H \r\n> HETATM 1885 H8 LG1 r 1 -7.395 -1.727 11.452 1.00 0.00 H \r\n> HETATM 1886 H9 LG1 r 1 -8.050 -3.034 10.883 1.00 0.00 H \r\n> HETATM 1887 H10 LG1 r 1 -8.497 -1.632 10.340 1.00 0.00 H \r\n> HETATM 1888 H11 LG1 r 1 -5.813 2.231 15.016 1.00 0.00 H \r\n> HETATM 1889 H12 LG1 r 1 -10.987 -2.840 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 1891 S1 LG1 s 1 -7.666 0.929 -7.793 1.00 0.00 S \r\n> HETATM 1892 S2 LG1 s 1 -8.831 -1.289 -9.370 1.00 0.00 S \r\n> HETATM 1893 N1 LG1 s 1 -9.752 -0.344 -7.047 1.00 0.00 N \r\n> HETATM 1894 O1 LG1 s 1 -12.775 -1.590 -8.339 1.00 0.00 O \r\n> HETATM 1895 C1 LG1 s 1 -8.422 1.440 -6.296 1.00 0.00 C \r\n> HETATM 1896 O2 LG1 s 1 -10.397 0.729 -5.139 1.00 0.00 O \r\n> HETATM 1897 C2 LG1 s 1 -8.842 -0.311 -8.072 1.00 0.00 C \r\n> HETATM 1898 C3 LG1 s 1 -10.876 -1.253 -7.047 1.00 0.00 C \r\n> HETATM 1899 C4 LG1 s 1 -5.109 5.838 -4.714 1.00 0.00 C \r\n> HETATM 1900 C5 LG1 s 1 -6.911 4.116 -4.313 1.00 0.00 C \r\n> HETATM 1901 C6 LG1 s 1 -9.615 0.621 -6.053 1.00 0.00 C \r\n> HETATM 1902 C7 LG1 s 1 -5.922 5.095 -3.871 1.00 0.00 C \r\n> HETATM 1903 C8 LG1 s 1 -6.959 3.292 -5.375 1.00 0.00 C \r\n> HETATM 1904 C9 LG1 s 1 -12.041 -0.674 -7.788 1.00 0.00 C \r\n> HETATM 1905 C10 LG1 s 1 -5.792 5.315 -2.516 1.00 0.00 C \r\n> HETATM 1906 C11 LG1 s 1 -4.879 6.211 -2.009 1.00 0.00 C \r\n> HETATM 1907 O3 LG1 s 1 -12.253 0.517 -7.841 1.00 0.00 O \r\n> HETATM 1908 C12 LG1 s 1 -4.212 6.743 -4.209 1.00 0.00 C \r\n> HETATM 1909 C13 LG1 s 1 -5.895 3.219 -6.433 1.00 0.00 C \r\n> HETATM 1910 C14 LG1 s 1 -4.102 6.940 -2.865 1.00 0.00 C \r\n> HETATM 1911 C15 LG1 s 1 -8.076 2.394 -5.429 1.00 0.00 C \r\n> HETATM 1912 H13 LG1 s 1 -13.406 -1.253 -8.752 1.00 0.00 H \r\n> HETATM 1913 H1 LG1 s 1 -10.614 -2.089 -7.463 1.00 0.00 H \r\n> HETATM 1914 H2 LG1 s 1 -11.137 -1.441 -6.133 1.00 0.00 H \r\n> HETATM 1915 H3 LG1 s 1 -5.175 5.721 -5.633 1.00 0.00 H \r\n> HETATM 1916 H4 LG1 s 1 -7.650 4.048 -3.752 1.00 0.00 H \r\n> HETATM 1917 H5 LG1 s 1 -6.338 4.844 -1.928 1.00 0.00 H \r\n> HETATM 1918 H6 LG1 s 1 -4.791 6.320 -1.090 1.00 0.00 H \r\n> HETATM 1919 H7 LG1 s 1 -3.673 7.227 -4.791 1.00 0.00 H \r\n> HETATM 1920 H8 LG1 s 1 -5.083 3.608 -6.098 1.00 0.00 H \r\n> HETATM 1921 H9 LG1 s 1 -5.738 2.302 -6.667 1.00 0.00 H \r\n> HETATM 1922 H10 LG1 s 1 -6.184 3.703 -7.210 1.00 0.00 H \r\n> HETATM 1923 H11 LG1 s 1 -3.500 7.567 -2.534 1.00 0.00 H \r\n> HETATM 1924 H12 LG1 s 1 -8.674 2.495 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1926 S1 LG1 t 1 -9.979 0.929 9.757 1.00 0.00 S \r\n> HETATM 1927 S2 LG1 t 1 -11.144 -1.289 8.179 1.00 0.00 S \r\n> HETATM 1928 N1 LG1 t 1 -12.065 -0.344 10.503 1.00 0.00 N \r\n> HETATM 1929 O1 LG1 t 1 -15.088 -1.590 9.211 1.00 0.00 O \r\n> HETATM 1930 C1 LG1 t 1 -10.735 1.440 11.253 1.00 0.00 C \r\n> HETATM 1931 O2 LG1 t 1 -12.710 0.729 12.411 1.00 0.00 O \r\n> HETATM 1932 C2 LG1 t 1 -11.154 -0.311 9.478 1.00 0.00 C \r\n> HETATM 1933 C3 LG1 t 1 -13.189 -1.253 10.502 1.00 0.00 C \r\n> HETATM 1934 C4 LG1 t 1 -7.422 5.838 12.836 1.00 0.00 C \r\n> HETATM 1935 C5 LG1 t 1 -9.224 4.116 13.237 1.00 0.00 C \r\n> HETATM 1936 C6 LG1 t 1 -11.927 0.621 11.497 1.00 0.00 C \r\n> HETATM 1937 C7 LG1 t 1 -8.235 5.095 13.679 1.00 0.00 C \r\n> HETATM 1938 C8 LG1 t 1 -9.271 3.292 12.175 1.00 0.00 C \r\n> HETATM 1939 C9 LG1 t 1 -14.354 -0.674 9.762 1.00 0.00 C \r\n> HETATM 1940 C10 LG1 t 1 -8.105 5.315 15.033 1.00 0.00 C \r\n> HETATM 1941 C11 LG1 t 1 -7.192 6.211 15.541 1.00 0.00 C \r\n> HETATM 1942 O3 LG1 t 1 -14.565 0.517 9.709 1.00 0.00 O \r\n> HETATM 1943 C12 LG1 t 1 -6.525 6.743 13.341 1.00 0.00 C \r\n> HETATM 1944 C13 LG1 t 1 -8.207 3.219 11.117 1.00 0.00 C \r\n> HETATM 1945 C14 LG1 t 1 -6.414 6.940 14.685 1.00 0.00 C \r\n> HETATM 1946 C15 LG1 t 1 -10.388 2.394 12.121 1.00 0.00 C \r\n> HETATM 1947 H13 LG1 t 1 -15.719 -1.253 8.798 1.00 0.00 H \r\n> HETATM 1948 H1 LG1 t 1 -12.926 -2.089 10.086 1.00 0.00 H \r\n> HETATM 1949 H2 LG1 t 1 -13.450 -1.441 11.417 1.00 0.00 H \r\n> HETATM 1950 H3 LG1 t 1 -7.488 5.721 11.916 1.00 0.00 H \r\n> HETATM 1951 H4 LG1 t 1 -9.962 4.048 13.798 1.00 0.00 H \r\n> HETATM 1952 H5 LG1 t 1 -8.650 4.844 15.622 1.00 0.00 H \r\n> HETATM 1953 H6 LG1 t 1 -7.103 6.320 16.459 1.00 0.00 H \r\n> HETATM 1954 H7 LG1 t 1 -5.985 7.227 12.758 1.00 0.00 H \r\n> HETATM 1955 H8 LG1 t 1 -7.395 3.608 11.452 1.00 0.00 H \r\n> HETATM 1956 H9 LG1 t 1 -8.050 2.302 10.883 1.00 0.00 H \r\n> HETATM 1957 H10 LG1 t 1 -8.497 3.703 10.340 1.00 0.00 H \r\n> HETATM 1958 H11 LG1 t 1 -5.813 7.567 15.016 1.00 0.00 H \r\n> HETATM 1959 H12 LG1 t 1 -10.987 2.495 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 1961 S1 LG1 u 1 -7.666 6.265 -7.793 1.00 0.00 S \r\n> HETATM 1962 S2 LG1 u 1 -8.831 4.046 -9.370 1.00 0.00 S \r\n> HETATM 1963 N1 LG1 u 1 -9.752 4.992 -7.047 1.00 0.00 N \r\n> HETATM 1964 O1 LG1 u 1 -12.775 3.745 -8.339 1.00 0.00 O \r\n> HETATM 1965 C1 LG1 u 1 -8.422 6.775 -6.296 1.00 0.00 C \r\n> HETATM 1966 O2 LG1 u 1 -10.397 6.064 -5.139 1.00 0.00 O \r\n> HETATM 1967 C2 LG1 u 1 -8.842 5.025 -8.072 1.00 0.00 C \r\n> HETATM 1968 C3 LG1 u 1 -10.876 4.082 -7.047 1.00 0.00 C \r\n> HETATM 1969 C4 LG1 u 1 -5.109 11.174 -4.714 1.00 0.00 C \r\n> HETATM 1970 C5 LG1 u 1 -6.911 9.451 -4.313 1.00 0.00 C \r\n> HETATM 1971 C6 LG1 u 1 -9.615 5.956 -6.053 1.00 0.00 C \r\n> HETATM 1972 C7 LG1 u 1 -5.922 10.430 -3.871 1.00 0.00 C \r\n> HETATM 1973 C8 LG1 u 1 -6.959 8.627 -5.375 1.00 0.00 C \r\n> HETATM 1974 C9 LG1 u 1 -12.041 4.661 -7.788 1.00 0.00 C \r\n> HETATM 1975 C10 LG1 u 1 -5.792 10.650 -2.516 1.00 0.00 C \r\n> HETATM 1976 C11 LG1 u 1 -4.879 11.546 -2.009 1.00 0.00 C \r\n> HETATM 1977 O3 LG1 u 1 -12.253 5.852 -7.841 1.00 0.00 O \r\n> HETATM 1978 C12 LG1 u 1 -4.212 12.078 -4.209 1.00 0.00 C \r\n> HETATM 1979 C13 LG1 u 1 -5.895 8.554 -6.433 1.00 0.00 C \r\n> HETATM 1980 C14 LG1 u 1 -4.102 12.275 -2.865 1.00 0.00 C \r\n> HETATM 1981 C15 LG1 u 1 -8.076 7.729 -5.429 1.00 0.00 C \r\n> HETATM 1982 H13 LG1 u 1 -13.406 4.082 -8.752 1.00 0.00 H \r\n> HETATM 1983 H1 LG1 u 1 -10.614 3.247 -7.463 1.00 0.00 H \r\n> HETATM 1984 H2 LG1 u 1 -11.137 3.894 -6.133 1.00 0.00 H \r\n> HETATM 1985 H3 LG1 u 1 -5.175 11.057 -5.633 1.00 0.00 H \r\n> HETATM 1986 H4 LG1 u 1 -7.650 9.384 -3.752 1.00 0.00 H \r\n> HETATM 1987 H5 LG1 u 1 -6.338 10.179 -1.928 1.00 0.00 H \r\n> HETATM 1988 H6 LG1 u 1 -4.791 11.656 -1.090 1.00 0.00 H \r\n> HETATM 1989 H7 LG1 u 1 -3.673 12.563 -4.791 1.00 0.00 H \r\n> HETATM 1990 H8 LG1 u 1 -5.083 8.943 -6.098 1.00 0.00 H \r\n> HETATM 1991 H9 LG1 u 1 -5.738 7.637 -6.667 1.00 0.00 H \r\n> HETATM 1992 H10 LG1 u 1 -6.184 9.039 -7.210 1.00 0.00 H \r\n> HETATM 1993 H11 LG1 u 1 -3.500 12.902 -2.534 1.00 0.00 H \r\n> HETATM 1994 H12 LG1 u 1 -8.674 7.831 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 1996 S1 LG1 v 1 -9.979 6.265 9.757 1.00 0.00 S \r\n> HETATM 1997 S2 LG1 v 1 -11.144 4.046 8.179 1.00 0.00 S \r\n> HETATM 1998 N1 LG1 v 1 -12.065 4.992 10.503 1.00 0.00 N \r\n> HETATM 1999 O1 LG1 v 1 -15.088 3.745 9.211 1.00 0.00 O \r\n> HETATM 2000 C1 LG1 v 1 -10.735 6.775 11.253 1.00 0.00 C \r\n> HETATM 2001 O2 LG1 v 1 -12.710 6.064 12.411 1.00 0.00 O \r\n> HETATM 2002 C2 LG1 v 1 -11.154 5.025 9.478 1.00 0.00 C \r\n> HETATM 2003 C3 LG1 v 1 -13.189 4.082 10.502 1.00 0.00 C \r\n> HETATM 2004 C4 LG1 v 1 -7.422 11.174 12.836 1.00 0.00 C \r\n> HETATM 2005 C5 LG1 v 1 -9.224 9.451 13.237 1.00 0.00 C \r\n> HETATM 2006 C6 LG1 v 1 -11.927 5.956 11.497 1.00 0.00 C \r\n> HETATM 2007 C7 LG1 v 1 -8.235 10.430 13.679 1.00 0.00 C \r\n> HETATM 2008 C8 LG1 v 1 -9.271 8.627 12.175 1.00 0.00 C \r\n> HETATM 2009 C9 LG1 v 1 -14.354 4.661 9.762 1.00 0.00 C \r\n> HETATM 2010 C10 LG1 v 1 -8.105 10.650 15.033 1.00 0.00 C \r\n> HETATM 2011 C11 LG1 v 1 -7.192 11.546 15.541 1.00 0.00 C \r\n> HETATM 2012 O3 LG1 v 1 -14.565 5.852 9.709 1.00 0.00 O \r\n> HETATM 2013 C12 LG1 v 1 -6.525 12.078 13.341 1.00 0.00 C \r\n> HETATM 2014 C13 LG1 v 1 -8.207 8.554 11.117 1.00 0.00 C \r\n> HETATM 2015 C14 LG1 v 1 -6.414 12.275 14.685 1.00 0.00 C \r\n> HETATM 2016 C15 LG1 v 1 -10.388 7.729 12.121 1.00 0.00 C \r\n> HETATM 2017 H13 LG1 v 1 -15.719 4.082 8.798 1.00 0.00 H \r\n> HETATM 2018 H1 LG1 v 1 -12.926 3.247 10.086 1.00 0.00 H \r\n> HETATM 2019 H2 LG1 v 1 -13.450 3.894 11.417 1.00 0.00 H \r\n> HETATM 2020 H3 LG1 v 1 -7.488 11.057 11.916 1.00 0.00 H \r\n> HETATM 2021 H4 LG1 v 1 -9.962 9.384 13.798 1.00 0.00 H \r\n> HETATM 2022 H5 LG1 v 1 -8.650 10.179 15.622 1.00 0.00 H \r\n> HETATM 2023 H6 LG1 v 1 -7.103 11.656 16.459 1.00 0.00 H \r\n> HETATM 2024 H7 LG1 v 1 -5.985 12.563 12.758 1.00 0.00 H \r\n> HETATM 2025 H8 LG1 v 1 -7.395 8.943 11.452 1.00 0.00 H \r\n> HETATM 2026 H9 LG1 v 1 -8.050 7.637 10.883 1.00 0.00 H \r\n> HETATM 2027 H10 LG1 v 1 -8.497 9.039 10.340 1.00 0.00 H \r\n> HETATM 2028 H11 LG1 v 1 -5.813 12.902 15.016 1.00 0.00 H \r\n> HETATM 2029 H12 LG1 v 1 -10.987 7.831 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 2031 S1 LG1 w 1 -7.666 11.600 -7.793 1.00 0.00 S \r\n> HETATM 2032 S2 LG1 w 1 -8.831 9.382 -9.370 1.00 0.00 S \r\n> HETATM 2033 N1 LG1 w 1 -9.752 10.327 -7.047 1.00 0.00 N \r\n> HETATM 2034 O1 LG1 w 1 -12.775 9.080 -8.339 1.00 0.00 O \r\n> HETATM 2035 C1 LG1 w 1 -8.422 12.110 -6.296 1.00 0.00 C \r\n> HETATM 2036 O2 LG1 w 1 -10.397 11.399 -5.139 1.00 0.00 O \r\n> HETATM 2037 C2 LG1 w 1 -8.842 10.360 -8.072 1.00 0.00 C \r\n> HETATM 2038 C3 LG1 w 1 -10.876 9.418 -7.047 1.00 0.00 C \r\n> HETATM 2039 C4 LG1 w 1 -5.109 16.509 -4.714 1.00 0.00 C \r\n> HETATM 2040 C5 LG1 w 1 -6.911 14.786 -4.313 1.00 0.00 C \r\n> HETATM 2041 C6 LG1 w 1 -9.615 11.292 -6.053 1.00 0.00 C \r\n> HETATM 2042 C7 LG1 w 1 -5.922 15.765 -3.871 1.00 0.00 C \r\n> HETATM 2043 C8 LG1 w 1 -6.959 13.962 -5.375 1.00 0.00 C \r\n> HETATM 2044 C9 LG1 w 1 -12.041 9.996 -7.788 1.00 0.00 C \r\n> HETATM 2045 C10 LG1 w 1 -5.792 15.985 -2.516 1.00 0.00 C \r\n> HETATM 2046 C11 LG1 w 1 -4.879 16.881 -2.009 1.00 0.00 C \r\n> HETATM 2047 O3 LG1 w 1 -12.253 11.188 -7.841 1.00 0.00 O \r\n> HETATM 2048 C12 LG1 w 1 -4.212 17.413 -4.209 1.00 0.00 C \r\n> HETATM 2049 C13 LG1 w 1 -5.895 13.890 -6.433 1.00 0.00 C \r\n> HETATM 2050 C14 LG1 w 1 -4.102 17.610 -2.865 1.00 0.00 C \r\n> HETATM 2051 C15 LG1 w 1 -8.076 13.064 -5.429 1.00 0.00 C \r\n> HETATM 2052 H13 LG1 w 1 -13.406 9.417 -8.752 1.00 0.00 H \r\n> HETATM 2053 H1 LG1 w 1 -10.614 8.582 -7.463 1.00 0.00 H \r\n> HETATM 2054 H2 LG1 w 1 -11.137 9.229 -6.133 1.00 0.00 H \r\n> HETATM 2055 H3 LG1 w 1 -5.175 16.392 -5.633 1.00 0.00 H \r\n> HETATM 2056 H4 LG1 w 1 -7.650 14.719 -3.752 1.00 0.00 H \r\n> HETATM 2057 H5 LG1 w 1 -6.338 15.514 -1.928 1.00 0.00 H \r\n> HETATM 2058 H6 LG1 w 1 -4.791 16.991 -1.090 1.00 0.00 H \r\n> HETATM 2059 H7 LG1 w 1 -3.673 17.898 -4.791 1.00 0.00 H \r\n> HETATM 2060 H8 LG1 w 1 -5.083 14.279 -6.098 1.00 0.00 H \r\n> HETATM 2061 H9 LG1 w 1 -5.738 12.972 -6.667 1.00 0.00 H \r\n> HETATM 2062 H10 LG1 w 1 -6.184 14.374 -7.210 1.00 0.00 H \r\n> HETATM 2063 H11 LG1 w 1 -3.500 18.237 -2.534 1.00 0.00 H \r\n> HETATM 2064 H12 LG1 w 1 -8.674 13.166 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 2066 S1 LG1 x 1 -9.979 11.600 9.757 1.00 0.00 S \r\n> HETATM 2067 S2 LG1 x 1 -11.144 9.382 8.179 1.00 0.00 S \r\n> HETATM 2068 N1 LG1 x 1 -12.065 10.327 10.503 1.00 0.00 N \r\n> HETATM 2069 O1 LG1 x 1 -15.088 9.080 9.211 1.00 0.00 O \r\n> HETATM 2070 C1 LG1 x 1 -10.735 12.110 11.253 1.00 0.00 C \r\n> HETATM 2071 O2 LG1 x 1 -12.710 11.399 12.411 1.00 0.00 O \r\n> HETATM 2072 C2 LG1 x 1 -11.154 10.360 9.478 1.00 0.00 C \r\n> HETATM 2073 C3 LG1 x 1 -13.189 9.418 10.502 1.00 0.00 C \r\n> HETATM 2074 C4 LG1 x 1 -7.422 16.509 12.836 1.00 0.00 C \r\n> HETATM 2075 C5 LG1 x 1 -9.224 14.786 13.237 1.00 0.00 C \r\n> HETATM 2076 C6 LG1 x 1 -11.927 11.292 11.497 1.00 0.00 C \r\n> HETATM 2077 C7 LG1 x 1 -8.235 15.765 13.679 1.00 0.00 C \r\n> HETATM 2078 C8 LG1 x 1 -9.271 13.962 12.175 1.00 0.00 C \r\n> HETATM 2079 C9 LG1 x 1 -14.354 9.996 9.762 1.00 0.00 C \r\n> HETATM 2080 C10 LG1 x 1 -8.105 15.985 15.033 1.00 0.00 C \r\n> HETATM 2081 C11 LG1 x 1 -7.192 16.881 15.541 1.00 0.00 C \r\n> HETATM 2082 O3 LG1 x 1 -14.565 11.188 9.709 1.00 0.00 O \r\n> HETATM 2083 C12 LG1 x 1 -6.525 17.413 13.341 1.00 0.00 C \r\n> HETATM 2084 C13 LG1 x 1 -8.207 13.890 11.117 1.00 0.00 C \r\n> HETATM 2085 C14 LG1 x 1 -6.414 17.610 14.685 1.00 0.00 C \r\n> HETATM 2086 C15 LG1 x 1 -10.388 13.064 12.121 1.00 0.00 C \r\n> HETATM 2087 H13 LG1 x 1 -15.719 9.417 8.798 1.00 0.00 H \r\n> HETATM 2088 H1 LG1 x 1 -12.926 8.582 10.086 1.00 0.00 H \r\n> HETATM 2089 H2 LG1 x 1 -13.450 9.229 11.417 1.00 0.00 H \r\n> HETATM 2090 H3 LG1 x 1 -7.488 16.392 11.916 1.00 0.00 H \r\n> HETATM 2091 H4 LG1 x 1 -9.962 14.719 13.798 1.00 0.00 H \r\n> HETATM 2092 H5 LG1 x 1 -8.650 15.514 15.622 1.00 0.00 H \r\n> HETATM 2093 H6 LG1 x 1 -7.103 16.991 16.459 1.00 0.00 H \r\n> HETATM 2094 H7 LG1 x 1 -5.985 17.898 12.758 1.00 0.00 H \r\n> HETATM 2095 H8 LG1 x 1 -7.395 14.279 11.452 1.00 0.00 H \r\n> HETATM 2096 H9 LG1 x 1 -8.050 12.972 10.883 1.00 0.00 H \r\n> HETATM 2097 H10 LG1 x 1 -8.497 14.374 10.340 1.00 0.00 H \r\n> HETATM 2098 H11 LG1 x 1 -5.813 18.237 15.016 1.00 0.00 H \r\n> HETATM 2099 H12 LG1 x 1 -10.987 13.166 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 2101 S1 LG1 y 1 4.712 -9.741 9.757 1.00 0.00 S \r\n> HETATM 2102 S2 LG1 y 1 3.547 -11.960 8.179 1.00 0.00 S \r\n> HETATM 2103 N1 LG1 y 1 2.625 -11.014 10.503 1.00 0.00 N \r\n> HETATM 2104 O1 LG1 y 1 -0.397 -12.261 9.211 1.00 0.00 O \r\n> HETATM 2105 C1 LG1 y 1 3.955 -9.231 11.253 1.00 0.00 C \r\n> HETATM 2106 O2 LG1 y 1 1.980 -9.942 12.411 1.00 0.00 O \r\n> HETATM 2107 C2 LG1 y 1 3.536 -10.981 9.478 1.00 0.00 C \r\n> HETATM 2108 C3 LG1 y 1 1.501 -11.924 10.502 1.00 0.00 C \r\n> HETATM 2109 C4 LG1 y 1 7.268 -4.832 12.836 1.00 0.00 C \r\n> HETATM 2110 C5 LG1 y 1 5.467 -6.555 13.237 1.00 0.00 C \r\n> HETATM 2111 C6 LG1 y 1 2.763 -10.050 11.497 1.00 0.00 C \r\n> HETATM 2112 C7 LG1 y 1 6.456 -5.576 13.679 1.00 0.00 C \r\n> HETATM 2113 C8 LG1 y 1 5.419 -7.379 12.175 1.00 0.00 C \r\n> HETATM 2114 C9 LG1 y 1 0.336 -11.345 9.762 1.00 0.00 C \r\n> HETATM 2115 C10 LG1 y 1 6.586 -5.356 15.033 1.00 0.00 C \r\n> HETATM 2116 C11 LG1 y 1 7.499 -4.460 15.541 1.00 0.00 C \r\n> HETATM 2117 O3 LG1 y 1 0.125 -10.154 9.709 1.00 0.00 O \r\n> HETATM 2118 C12 LG1 y 1 8.165 -3.928 13.341 1.00 0.00 C \r\n> HETATM 2119 C13 LG1 y 1 6.483 -7.451 11.117 1.00 0.00 C \r\n> HETATM 2120 C14 LG1 y 1 8.276 -3.731 14.685 1.00 0.00 C \r\n> HETATM 2121 C15 LG1 y 1 4.302 -8.277 12.121 1.00 0.00 C \r\n> HETATM 2122 H13 LG1 y 1 -1.029 -11.924 8.798 1.00 0.00 H \r\n> HETATM 2123 H1 LG1 y 1 1.764 -12.759 10.086 1.00 0.00 H \r\n> HETATM 2124 H2 LG1 y 1 1.241 -12.112 11.417 1.00 0.00 H \r\n> HETATM 2125 H3 LG1 y 1 7.203 -4.949 11.916 1.00 0.00 H \r\n> HETATM 2126 H4 LG1 y 1 4.728 -6.622 13.798 1.00 0.00 H \r\n> HETATM 2127 H5 LG1 y 1 6.040 -5.827 15.622 1.00 0.00 H \r\n> HETATM 2128 H6 LG1 y 1 7.587 -4.350 16.459 1.00 0.00 H \r\n> HETATM 2129 H7 LG1 y 1 8.705 -3.443 12.758 1.00 0.00 H \r\n> HETATM 2130 H8 LG1 y 1 7.295 -7.063 11.452 1.00 0.00 H \r\n> HETATM 2131 H9 LG1 y 1 6.640 -8.369 10.883 1.00 0.00 H \r\n> HETATM 2132 H10 LG1 y 1 6.194 -6.967 10.340 1.00 0.00 H \r\n> HETATM 2133 H11 LG1 y 1 8.878 -3.104 15.016 1.00 0.00 H \r\n> HETATM 2134 H12 LG1 y 1 3.703 -8.175 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 2136 S1 LG1 z 1 7.024 -4.406 -7.793 1.00 0.00 S \r\n> HETATM 2137 S2 LG1 z 1 5.859 -6.624 -9.370 1.00 0.00 S \r\n> HETATM 2138 N1 LG1 z 1 4.938 -5.679 -7.047 1.00 0.00 N \r\n> HETATM 2139 O1 LG1 z 1 1.915 -6.926 -8.339 1.00 0.00 O \r\n> HETATM 2140 C1 LG1 z 1 6.268 -3.896 -6.296 1.00 0.00 C \r\n> HETATM 2141 O2 LG1 z 1 4.293 -4.607 -5.139 1.00 0.00 O \r\n> HETATM 2142 C2 LG1 z 1 5.849 -5.646 -8.072 1.00 0.00 C \r\n> HETATM 2143 C3 LG1 z 1 3.814 -6.588 -7.047 1.00 0.00 C \r\n> HETATM 2144 C4 LG1 z 1 9.581 0.503 -4.714 1.00 0.00 C \r\n> HETATM 2145 C5 LG1 z 1 7.779 -1.220 -4.313 1.00 0.00 C \r\n> HETATM 2146 C6 LG1 z 1 5.076 -4.714 -6.053 1.00 0.00 C \r\n> HETATM 2147 C7 LG1 z 1 8.768 -0.241 -3.871 1.00 0.00 C \r\n> HETATM 2148 C8 LG1 z 1 7.732 -2.044 -5.375 1.00 0.00 C \r\n> HETATM 2149 C9 LG1 z 1 2.649 -6.010 -7.788 1.00 0.00 C \r\n> HETATM 2150 C10 LG1 z 1 8.898 -0.021 -2.516 1.00 0.00 C \r\n> HETATM 2151 C11 LG1 z 1 9.811 0.875 -2.009 1.00 0.00 C \r\n> HETATM 2152 O3 LG1 z 1 2.438 -4.818 -7.841 1.00 0.00 O \r\n> HETATM 2153 C12 LG1 z 1 10.478 1.407 -4.209 1.00 0.00 C \r\n> HETATM 2154 C13 LG1 z 1 8.796 -2.116 -6.433 1.00 0.00 C \r\n> HETATM 2155 C14 LG1 z 1 10.589 1.605 -2.865 1.00 0.00 C \r\n> HETATM 2156 C15 LG1 z 1 6.615 -2.942 -5.429 1.00 0.00 C \r\n> HETATM 2157 H13 LG1 z 1 1.284 -6.589 -8.752 1.00 0.00 H \r\n> HETATM 2158 H1 LG1 z 1 4.077 -7.424 -7.463 1.00 0.00 H \r\n> HETATM 2159 H2 LG1 z 1 3.553 -6.777 -6.133 1.00 0.00 H \r\n> HETATM 2160 H3 LG1 z 1 9.515 0.386 -5.633 1.00 0.00 H \r\n> HETATM 2161 H4 LG1 z 1 7.041 -1.287 -3.752 1.00 0.00 H \r\n> HETATM 2162 H5 LG1 z 1 8.353 -0.491 -1.928 1.00 0.00 H \r\n> HETATM 2163 H6 LG1 z 1 9.900 0.985 -1.090 1.00 0.00 H \r\n> HETATM 2164 H7 LG1 z 1 11.018 1.892 -4.791 1.00 0.00 H \r\n> HETATM 2165 H8 LG1 z 1 9.608 -1.727 -6.098 1.00 0.00 H \r\n> HETATM 2166 H9 LG1 z 1 8.953 -3.034 -6.667 1.00 0.00 H \r\n> HETATM 2167 H10 LG1 z 1 8.506 -1.632 -7.210 1.00 0.00 H \r\n> HETATM 2168 H11 LG1 z 1 11.190 2.231 -2.534 1.00 0.00 H \r\n> HETATM 2169 H12 LG1 z 1 6.016 -2.840 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 2171 S1 LG1 ! 1 4.712 -4.406 9.757 1.00 0.00 S \r\n> HETATM 2172 S2 LG1 ! 1 3.547 -6.624 8.179 1.00 0.00 S \r\n> HETATM 2173 N1 LG1 ! 1 2.625 -5.679 10.503 1.00 0.00 N \r\n> HETATM 2174 O1 LG1 ! 1 -0.397 -6.926 9.211 1.00 0.00 O \r\n> HETATM 2175 C1 LG1 ! 1 3.955 -3.896 11.253 1.00 0.00 C \r\n> HETATM 2176 O2 LG1 ! 1 1.980 -4.607 12.411 1.00 0.00 O \r\n> HETATM 2177 C2 LG1 ! 1 3.536 -5.646 9.478 1.00 0.00 C \r\n> HETATM 2178 C3 LG1 ! 1 1.501 -6.588 10.502 1.00 0.00 C \r\n> HETATM 2179 C4 LG1 ! 1 7.268 0.503 12.836 1.00 0.00 C \r\n> HETATM 2180 C5 LG1 ! 1 5.467 -1.220 13.237 1.00 0.00 C \r\n> HETATM 2181 C6 LG1 ! 1 2.763 -4.714 11.497 1.00 0.00 C \r\n> HETATM 2182 C7 LG1 ! 1 6.456 -0.241 13.679 1.00 0.00 C \r\n> HETATM 2183 C8 LG1 ! 1 5.419 -2.044 12.175 1.00 0.00 C \r\n> HETATM 2184 C9 LG1 ! 1 0.336 -6.010 9.762 1.00 0.00 C \r\n> HETATM 2185 C10 LG1 ! 1 6.586 -0.021 15.033 1.00 0.00 C \r\n> HETATM 2186 C11 LG1 ! 1 7.499 0.875 15.541 1.00 0.00 C \r\n> HETATM 2187 O3 LG1 ! 1 0.125 -4.818 9.709 1.00 0.00 O \r\n> HETATM 2188 C12 LG1 ! 1 8.165 1.407 13.341 1.00 0.00 C \r\n> HETATM 2189 C13 LG1 ! 1 6.483 -2.116 11.117 1.00 0.00 C \r\n> HETATM 2190 C14 LG1 ! 1 8.276 1.605 14.685 1.00 0.00 C \r\n> HETATM 2191 C15 LG1 ! 1 4.302 -2.942 12.121 1.00 0.00 C \r\n> HETATM 2192 H13 LG1 ! 1 -1.029 -6.589 8.798 1.00 0.00 H \r\n> HETATM 2193 H1 LG1 ! 1 1.764 -7.424 10.086 1.00 0.00 H \r\n> HETATM 2194 H2 LG1 ! 1 1.241 -6.777 11.417 1.00 0.00 H \r\n> HETATM 2195 H3 LG1 ! 1 7.203 0.386 11.916 1.00 0.00 H \r\n> HETATM 2196 H4 LG1 ! 1 4.728 -1.287 13.798 1.00 0.00 H \r\n> HETATM 2197 H5 LG1 ! 1 6.040 -0.491 15.622 1.00 0.00 H \r\n> HETATM 2198 H6 LG1 ! 1 7.587 0.985 16.459 1.00 0.00 H \r\n> HETATM 2199 H7 LG1 ! 1 8.705 1.892 12.758 1.00 0.00 H \r\n> HETATM 2200 H8 LG1 ! 1 7.295 -1.727 11.452 1.00 0.00 H \r\n> HETATM 2201 H9 LG1 ! 1 6.640 -3.034 10.883 1.00 0.00 H \r\n> HETATM 2202 H10 LG1 ! 1 6.194 -1.632 10.340 1.00 0.00 H \r\n> HETATM 2203 H11 LG1 ! 1 8.878 2.231 15.016 1.00 0.00 H \r\n> HETATM 2204 H12 LG1 ! 1 3.703 -2.840 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 2206 S1 LG1 @ 1 7.024 0.929 -7.793 1.00 0.00 S \r\n> HETATM 2207 S2 LG1 @ 1 5.859 -1.289 -9.370 1.00 0.00 S \r\n> HETATM 2208 N1 LG1 @ 1 4.938 -0.344 -7.047 1.00 0.00 N \r\n> HETATM 2209 O1 LG1 @ 1 1.915 -1.590 -8.339 1.00 0.00 O \r\n> HETATM 2210 C1 LG1 @ 1 6.268 1.440 -6.296 1.00 0.00 C \r\n> HETATM 2211 O2 LG1 @ 1 4.293 0.729 -5.139 1.00 0.00 O \r\n> HETATM 2212 C2 LG1 @ 1 5.849 -0.311 -8.072 1.00 0.00 C \r\n> HETATM 2213 C3 LG1 @ 1 3.814 -1.253 -7.047 1.00 0.00 C \r\n> HETATM 2214 C4 LG1 @ 1 9.581 5.838 -4.714 1.00 0.00 C \r\n> HETATM 2215 C5 LG1 @ 1 7.779 4.116 -4.313 1.00 0.00 C \r\n> HETATM 2216 C6 LG1 @ 1 5.076 0.621 -6.053 1.00 0.00 C \r\n> HETATM 2217 C7 LG1 @ 1 8.768 5.095 -3.871 1.00 0.00 C \r\n> HETATM 2218 C8 LG1 @ 1 7.732 3.292 -5.375 1.00 0.00 C \r\n> HETATM 2219 C9 LG1 @ 1 2.649 -0.674 -7.788 1.00 0.00 C \r\n> HETATM 2220 C10 LG1 @ 1 8.898 5.315 -2.516 1.00 0.00 C \r\n> HETATM 2221 C11 LG1 @ 1 9.811 6.211 -2.009 1.00 0.00 C \r\n> HETATM 2222 O3 LG1 @ 1 2.438 0.517 -7.841 1.00 0.00 O \r\n> HETATM 2223 C12 LG1 @ 1 10.478 6.743 -4.209 1.00 0.00 C \r\n> HETATM 2224 C13 LG1 @ 1 8.796 3.219 -6.433 1.00 0.00 C \r\n> HETATM 2225 C14 LG1 @ 1 10.589 6.940 -2.865 1.00 0.00 C \r\n> HETATM 2226 C15 LG1 @ 1 6.615 2.394 -5.429 1.00 0.00 C \r\n> HETATM 2227 H13 LG1 @ 1 1.284 -1.253 -8.752 1.00 0.00 H \r\n> HETATM 2228 H1 LG1 @ 1 4.077 -2.089 -7.463 1.00 0.00 H \r\n> HETATM 2229 H2 LG1 @ 1 3.553 -1.441 -6.133 1.00 0.00 H \r\n> HETATM 2230 H3 LG1 @ 1 9.515 5.721 -5.633 1.00 0.00 H \r\n> HETATM 2231 H4 LG1 @ 1 7.041 4.048 -3.752 1.00 0.00 H \r\n> HETATM 2232 H5 LG1 @ 1 8.353 4.844 -1.928 1.00 0.00 H \r\n> HETATM 2233 H6 LG1 @ 1 9.900 6.320 -1.090 1.00 0.00 H \r\n> HETATM 2234 H7 LG1 @ 1 11.018 7.227 -4.791 1.00 0.00 H \r\n> HETATM 2235 H8 LG1 @ 1 9.608 3.608 -6.098 1.00 0.00 H \r\n> HETATM 2236 H9 LG1 @ 1 8.953 2.302 -6.667 1.00 0.00 H \r\n> HETATM 2237 H10 LG1 @ 1 8.506 3.703 -7.210 1.00 0.00 H \r\n> HETATM 2238 H11 LG1 @ 1 11.190 7.567 -2.534 1.00 0.00 H \r\n> HETATM 2239 H12 LG1 @ 1 6.016 2.495 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 2241 S1 LG1 # 1 4.712 0.929 9.757 1.00 0.00 S \r\n> HETATM 2242 S2 LG1 # 1 3.547 -1.289 8.179 1.00 0.00 S \r\n> HETATM 2243 N1 LG1 # 1 2.625 -0.344 10.503 1.00 0.00 N \r\n> HETATM 2244 O1 LG1 # 1 -0.397 -1.590 9.211 1.00 0.00 O \r\n> HETATM 2245 C1 LG1 # 1 3.955 1.440 11.253 1.00 0.00 C \r\n> HETATM 2246 O2 LG1 # 1 1.980 0.729 12.411 1.00 0.00 O \r\n> HETATM 2247 C2 LG1 # 1 3.536 -0.311 9.478 1.00 0.00 C \r\n> HETATM 2248 C3 LG1 # 1 1.501 -1.253 10.502 1.00 0.00 C \r\n> HETATM 2249 C4 LG1 # 1 7.268 5.838 12.836 1.00 0.00 C \r\n> HETATM 2250 C5 LG1 # 1 5.467 4.116 13.237 1.00 0.00 C \r\n> HETATM 2251 C6 LG1 # 1 2.763 0.621 11.497 1.00 0.00 C \r\n> HETATM 2252 C7 LG1 # 1 6.456 5.095 13.679 1.00 0.00 C \r\n> HETATM 2253 C8 LG1 # 1 5.419 3.292 12.175 1.00 0.00 C \r\n> HETATM 2254 C9 LG1 # 1 0.336 -0.674 9.762 1.00 0.00 C \r\n> HETATM 2255 C10 LG1 # 1 6.586 5.315 15.033 1.00 0.00 C \r\n> HETATM 2256 C11 LG1 # 1 7.499 6.211 15.541 1.00 0.00 C \r\n> HETATM 2257 O3 LG1 # 1 0.125 0.517 9.709 1.00 0.00 O \r\n> HETATM 2258 C12 LG1 # 1 8.165 6.743 13.341 1.00 0.00 C \r\n> HETATM 2259 C13 LG1 # 1 6.483 3.219 11.117 1.00 0.00 C \r\n> HETATM 2260 C14 LG1 # 1 8.276 6.940 14.685 1.00 0.00 C \r\n> HETATM 2261 C15 LG1 # 1 4.302 2.394 12.121 1.00 0.00 C \r\n> HETATM 2262 H13 LG1 # 1 -1.029 -1.253 8.798 1.00 0.00 H \r\n> HETATM 2263 H1 LG1 # 1 1.764 -2.089 10.086 1.00 0.00 H \r\n> HETATM 2264 H2 LG1 # 1 1.241 -1.441 11.417 1.00 0.00 H \r\n> HETATM 2265 H3 LG1 # 1 7.203 5.721 11.916 1.00 0.00 H \r\n> HETATM 2266 H4 LG1 # 1 4.728 4.048 13.798 1.00 0.00 H \r\n> HETATM 2267 H5 LG1 # 1 6.040 4.844 15.622 1.00 0.00 H \r\n> HETATM 2268 H6 LG1 # 1 7.587 6.320 16.459 1.00 0.00 H \r\n> HETATM 2269 H7 LG1 # 1 8.705 7.227 12.758 1.00 0.00 H \r\n> HETATM 2270 H8 LG1 # 1 7.295 3.608 11.452 1.00 0.00 H \r\n> HETATM 2271 H9 LG1 # 1 6.640 2.302 10.883 1.00 0.00 H \r\n> HETATM 2272 H10 LG1 # 1 6.194 3.703 10.340 1.00 0.00 H \r\n> HETATM 2273 H11 LG1 # 1 8.878 7.567 15.016 1.00 0.00 H \r\n> HETATM 2274 H12 LG1 # 1 3.703 2.495 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 2276 S1 LG1 $ 1 7.024 6.265 -7.793 1.00 0.00 S \r\n> HETATM 2277 S2 LG1 $ 1 5.859 4.046 -9.370 1.00 0.00 S \r\n> HETATM 2278 N1 LG1 $ 1 4.938 4.992 -7.047 1.00 0.00 N \r\n> HETATM 2279 O1 LG1 $ 1 1.915 3.745 -8.339 1.00 0.00 O \r\n> HETATM 2280 C1 LG1 $ 1 6.268 6.775 -6.296 1.00 0.00 C \r\n> HETATM 2281 O2 LG1 $ 1 4.293 6.064 -5.139 1.00 0.00 O \r\n> HETATM 2282 C2 LG1 $ 1 5.849 5.025 -8.072 1.00 0.00 C \r\n> HETATM 2283 C3 LG1 $ 1 3.814 4.082 -7.047 1.00 0.00 C \r\n> HETATM 2284 C4 LG1 $ 1 9.581 11.174 -4.714 1.00 0.00 C \r\n> HETATM 2285 C5 LG1 $ 1 7.779 9.451 -4.313 1.00 0.00 C \r\n> HETATM 2286 C6 LG1 $ 1 5.076 5.956 -6.053 1.00 0.00 C \r\n> HETATM 2287 C7 LG1 $ 1 8.768 10.430 -3.871 1.00 0.00 C \r\n> HETATM 2288 C8 LG1 $ 1 7.732 8.627 -5.375 1.00 0.00 C \r\n> HETATM 2289 C9 LG1 $ 1 2.649 4.661 -7.788 1.00 0.00 C \r\n> HETATM 2290 C10 LG1 $ 1 8.898 10.650 -2.516 1.00 0.00 C \r\n> HETATM 2291 C11 LG1 $ 1 9.811 11.546 -2.009 1.00 0.00 C \r\n> HETATM 2292 O3 LG1 $ 1 2.438 5.852 -7.841 1.00 0.00 O \r\n> HETATM 2293 C12 LG1 $ 1 10.478 12.078 -4.209 1.00 0.00 C \r\n> HETATM 2294 C13 LG1 $ 1 8.796 8.554 -6.433 1.00 0.00 C \r\n> HETATM 2295 C14 LG1 $ 1 10.589 12.275 -2.865 1.00 0.00 C \r\n> HETATM 2296 C15 LG1 $ 1 6.615 7.729 -5.429 1.00 0.00 C \r\n> HETATM 2297 H13 LG1 $ 1 1.284 4.082 -8.752 1.00 0.00 H \r\n> HETATM 2298 H1 LG1 $ 1 4.077 3.247 -7.463 1.00 0.00 H \r\n> HETATM 2299 H2 LG1 $ 1 3.553 3.894 -6.133 1.00 0.00 H \r\n> HETATM 2300 H3 LG1 $ 1 9.515 11.057 -5.633 1.00 0.00 H \r\n> HETATM 2301 H4 LG1 $ 1 7.041 9.384 -3.752 1.00 0.00 H \r\n> HETATM 2302 H5 LG1 $ 1 8.353 10.179 -1.928 1.00 0.00 H \r\n> HETATM 2303 H6 LG1 $ 1 9.900 11.656 -1.090 1.00 0.00 H \r\n> HETATM 2304 H7 LG1 $ 1 11.018 12.563 -4.791 1.00 0.00 H \r\n> HETATM 2305 H8 LG1 $ 1 9.608 8.943 -6.098 1.00 0.00 H \r\n> HETATM 2306 H9 LG1 $ 1 8.953 7.637 -6.667 1.00 0.00 H \r\n> HETATM 2307 H10 LG1 $ 1 8.506 9.039 -7.210 1.00 0.00 H \r\n> HETATM 2308 H11 LG1 $ 1 11.190 12.902 -2.534 1.00 0.00 H \r\n> HETATM 2309 H12 LG1 $ 1 6.016 7.831 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 2311 S1 LG1 & 1 4.712 6.265 9.757 1.00 0.00 S \r\n> HETATM 2312 S2 LG1 & 1 3.547 4.046 8.179 1.00 0.00 S \r\n> HETATM 2313 N1 LG1 & 1 2.625 4.992 10.503 1.00 0.00 N \r\n> HETATM 2314 O1 LG1 & 1 -0.397 3.745 9.211 1.00 0.00 O \r\n> HETATM 2315 C1 LG1 & 1 3.955 6.775 11.253 1.00 0.00 C \r\n> HETATM 2316 O2 LG1 & 1 1.980 6.064 12.411 1.00 0.00 O \r\n> HETATM 2317 C2 LG1 & 1 3.536 5.025 9.478 1.00 0.00 C \r\n> HETATM 2318 C3 LG1 & 1 1.501 4.082 10.502 1.00 0.00 C \r\n> HETATM 2319 C4 LG1 & 1 7.268 11.174 12.836 1.00 0.00 C \r\n> HETATM 2320 C5 LG1 & 1 5.467 9.451 13.237 1.00 0.00 C \r\n> HETATM 2321 C6 LG1 & 1 2.763 5.956 11.497 1.00 0.00 C \r\n> HETATM 2322 C7 LG1 & 1 6.456 10.430 13.679 1.00 0.00 C \r\n> HETATM 2323 C8 LG1 & 1 5.419 8.627 12.175 1.00 0.00 C \r\n> HETATM 2324 C9 LG1 & 1 0.336 4.661 9.762 1.00 0.00 C \r\n> HETATM 2325 C10 LG1 & 1 6.586 10.650 15.033 1.00 0.00 C \r\n> HETATM 2326 C11 LG1 & 1 7.499 11.546 15.541 1.00 0.00 C \r\n> HETATM 2327 O3 LG1 & 1 0.125 5.852 9.709 1.00 0.00 O \r\n> HETATM 2328 C12 LG1 & 1 8.165 12.078 13.341 1.00 0.00 C \r\n> HETATM 2329 C13 LG1 & 1 6.483 8.554 11.117 1.00 0.00 C \r\n> HETATM 2330 C14 LG1 & 1 8.276 12.275 14.685 1.00 0.00 C \r\n> HETATM 2331 C15 LG1 & 1 4.302 7.729 12.121 1.00 0.00 C \r\n> HETATM 2332 H13 LG1 & 1 -1.029 4.082 8.798 1.00 0.00 H \r\n> HETATM 2333 H1 LG1 & 1 1.764 3.247 10.086 1.00 0.00 H \r\n> HETATM 2334 H2 LG1 & 1 1.241 3.894 11.417 1.00 0.00 H \r\n> HETATM 2335 H3 LG1 & 1 7.203 11.057 11.916 1.00 0.00 H \r\n> HETATM 2336 H4 LG1 & 1 4.728 9.384 13.798 1.00 0.00 H \r\n> HETATM 2337 H5 LG1 & 1 6.040 10.179 15.622 1.00 0.00 H \r\n> HETATM 2338 H6 LG1 & 1 7.587 11.656 16.459 1.00 0.00 H \r\n> HETATM 2339 H7 LG1 & 1 8.705 12.563 12.758 1.00 0.00 H \r\n> HETATM 2340 H8 LG1 & 1 7.295 8.943 11.452 1.00 0.00 H \r\n> HETATM 2341 H9 LG1 & 1 6.640 7.637 10.883 1.00 0.00 H \r\n> HETATM 2342 H10 LG1 & 1 6.194 9.039 10.340 1.00 0.00 H \r\n> HETATM 2343 H11 LG1 & 1 8.878 12.902 15.016 1.00 0.00 H \r\n> HETATM 2344 H12 LG1 & 1 3.703 7.831 12.827 1.00 0.00 H \r\n> TER \r\n> HETATM 2346 S1 LG1 . 1 7.024 11.600 -7.793 1.00 0.00 S \r\n> HETATM 2347 S2 LG1 . 1 5.859 9.382 -9.370 1.00 0.00 S \r\n> HETATM 2348 N1 LG1 . 1 4.938 10.327 -7.047 1.00 0.00 N \r\n> HETATM 2349 O1 LG1 . 1 1.915 9.080 -8.339 1.00 0.00 O \r\n> HETATM 2350 C1 LG1 . 1 6.268 12.110 -6.296 1.00 0.00 C \r\n> HETATM 2351 O2 LG1 . 1 4.293 11.399 -5.139 1.00 0.00 O \r\n> HETATM 2352 C2 LG1 . 1 5.849 10.360 -8.072 1.00 0.00 C \r\n> HETATM 2353 C3 LG1 . 1 3.814 9.418 -7.047 1.00 0.00 C \r\n> HETATM 2354 C4 LG1 . 1 9.581 16.509 -4.714 1.00 0.00 C \r\n> HETATM 2355 C5 LG1 . 1 7.779 14.786 -4.313 1.00 0.00 C \r\n> HETATM 2356 C6 LG1 . 1 5.076 11.292 -6.053 1.00 0.00 C \r\n> HETATM 2357 C7 LG1 . 1 8.768 15.765 -3.871 1.00 0.00 C \r\n> HETATM 2358 C8 LG1 . 1 7.732 13.962 -5.375 1.00 0.00 C \r\n> HETATM 2359 C9 LG1 . 1 2.649 9.996 -7.788 1.00 0.00 C \r\n> HETATM 2360 C10 LG1 . 1 8.898 15.985 -2.516 1.00 0.00 C \r\n> HETATM 2361 C11 LG1 . 1 9.811 16.881 -2.009 1.00 0.00 C \r\n> HETATM 2362 O3 LG1 . 1 2.438 11.188 -7.841 1.00 0.00 O \r\n> HETATM 2363 C12 LG1 . 1 10.478 17.413 -4.209 1.00 0.00 C \r\n> HETATM 2364 C13 LG1 . 1 8.796 13.890 -6.433 1.00 0.00 C \r\n> HETATM 2365 C14 LG1 . 1 10.589 17.610 -2.865 1.00 0.00 C \r\n> HETATM 2366 C15 LG1 . 1 6.615 13.064 -5.429 1.00 0.00 C \r\n> HETATM 2367 H13 LG1 . 1 1.284 9.417 -8.752 1.00 0.00 H \r\n> HETATM 2368 H1 LG1 . 1 4.077 8.582 -7.463 1.00 0.00 H \r\n> HETATM 2369 H2 LG1 . 1 3.553 9.229 -6.133 1.00 0.00 H \r\n> HETATM 2370 H3 LG1 . 1 9.515 16.392 -5.633 1.00 0.00 H \r\n> HETATM 2371 H4 LG1 . 1 7.041 14.719 -3.752 1.00 0.00 H \r\n> HETATM 2372 H5 LG1 . 1 8.353 15.514 -1.928 1.00 0.00 H \r\n> HETATM 2373 H6 LG1 . 1 9.900 16.991 -1.090 1.00 0.00 H \r\n> HETATM 2374 H7 LG1 . 1 11.018 17.898 -4.791 1.00 0.00 H \r\n> HETATM 2375 H8 LG1 . 1 9.608 14.279 -6.098 1.00 0.00 H \r\n> HETATM 2376 H9 LG1 . 1 8.953 12.972 -6.667 1.00 0.00 H \r\n> HETATM 2377 H10 LG1 . 1 8.506 14.374 -7.210 1.00 0.00 H \r\n> HETATM 2378 H11 LG1 . 1 11.190 18.237 -2.534 1.00 0.00 H \r\n> HETATM 2379 H12 LG1 . 1 6.016 13.166 -4.723 1.00 0.00 H \r\n> TER \r\n> HETATM 2381 S1 LG1 < 1 4.712 11.600 9.757 1.00 0.00 S \r\n> HETATM 2382 S2 LG1 < 1 3.547 9.382 8.179 1.00 0.00 S \r\n> HETATM 2383 N1 LG1 < 1 2.625 10.327 10.503 1.00 0.00 N \r\n> HETATM 2384 O1 LG1 < 1 -0.397 9.080 9.211 1.00 0.00 O \r\n> HETATM 2385 C1 LG1 < 1 3.955 12.110 11.253 1.00 0.00 C \r\n> HETATM 2386 O2 LG1 < 1 1.980 11.399 12.411 1.00 0.00 O \r\n> HETATM 2387 C2 LG1 < 1 3.536 10.360 9.478 1.00 0.00 C \r\n> HETATM 2388 C3 LG1 < 1 1.501 9.418 10.502 1.00 0.00 C \r\n> HETATM 2389 C4 LG1 < 1 7.268 16.509 12.836 1.00 0.00 C \r\n> HETATM 2390 C5 LG1 < 1 5.467 14.786 13.237 1.00 0.00 C \r\n> HETATM 2391 C6 LG1 < 1 2.763 11.292 11.497 1.00 0.00 C \r\n> HETATM 2392 C7 LG1 < 1 6.456 15.765 13.679 1.00 0.00 C \r\n> HETATM 2393 C8 LG1 < 1 5.419 13.962 12.175 1.00 0.00 C \r\n> HETATM 2394 C9 LG1 < 1 0.336 9.996 9.762 1.00 0.00 C \r\n> HETATM 2395 C10 LG1 < 1 6.586 15.985 15.033 1.00 0.00 C \r\n> HETATM 2396 C11 LG1 < 1 7.499 16.881 15.541 1.00 0.00 C \r\n> HETATM 2397 O3 LG1 < 1 0.125 11.188 9.709 1.00 0.00 O \r\n> HETATM 2398 C12 LG1 < 1 8.165 17.413 13.341 1.00 0.00 C \r\n> HETATM 2399 C13 LG1 < 1 6.483 13.890 11.117 1.00 0.00 C \r\n> HETATM 2400 C14 LG1 < 1 8.276 17.610 14.685 1.00 0.00 C \r\n> HETATM 2401 C15 LG1 < 1 4.302 13.064 12.121 1.00 0.00 C \r\n> HETATM 2402 H13 LG1 < 1 -1.029 9.417 8.798 1.00 0.00 H \r\n> HETATM 2403 H1 LG1 < 1 1.764 8.582 10.086 1.00 0.00 H \r\n> HETATM 2404 H2 LG1 < 1 1.241 9.229 11.417 1.00 0.00 H \r\n> HETATM 2405 H3 LG1 < 1 7.203 16.392 11.916 1.00 0.00 H \r\n> HETATM 2406 H4 LG1 < 1 4.728 14.719 13.798 1.00 0.00 H \r\n> HETATM 2407 H5 LG1 < 1 6.040 15.514 15.622 1.00 0.00 H \r\n> HETATM 2408 H6 LG1 < 1 7.587 16.991 16.459 1.00 0.00 H \r\n> HETATM 2409 H7 LG1 < 1 8.705 17.898 12.758 1.00 0.00 H \r\n> HETATM 2410 H8 LG1 < 1 7.295 14.279 11.452 1.00 0.00 H \r\n> HETATM 2411 H9 LG1 < 1 6.640 12.972 10.883 1.00 0.00 H \r\n> HETATM 2412 H10 LG1 < 1 6.194 14.374 10.340 1.00 0.00 H \r\n> HETATM 2413 H11 LG1 < 1 8.878 18.237 15.016 1.00 0.00 H \r\n> HETATM 2414 H12 LG1 < 1 3.703 13.166 12.827 1.00 0.00 H \r\n4799,4832d4763\r\n< CONECT 2416 2420 2422 \r\n< CONECT 2417 2422 \r\n< CONECT 2418 2422 2423 2426 \r\n< CONECT 2419 2429 2437 \r\n< CONECT 2420 2416 2426 2436 \r\n< CONECT 2421 2426 \r\n< CONECT 2422 2416 2417 2418 \r\n< CONECT 2423 2418 2429 2438 2439 \r\n< CONECT 2424 2427 2433 2440 \r\n< CONECT 2425 2427 2428 2441 \r\n< CONECT 2426 2418 2420 2421 \r\n< CONECT 2427 2424 2425 2430 \r\n< CONECT 2428 2425 2434 2436 \r\n< CONECT 2429 2419 2423 2432 \r\n< CONECT 2430 2427 2431 2442 \r\n< CONECT 2431 2430 2435 2443 \r\n< CONECT 2432 2429 \r\n< CONECT 2433 2424 2435 2444 \r\n< CONECT 2434 2428 2445 2446 2447 \r\n< CONECT 2435 2431 2433 2448 \r\n< CONECT 2436 2420 2428 2449 \r\n< CONECT 2437 2419 \r\n< CONECT 2438 2423 \r\n< CONECT 2439 2423 \r\n< CONECT 2440 2424 \r\n< CONECT 2441 2425 \r\n< CONECT 2442 2430 \r\n< CONECT 2443 2431 \r\n< CONECT 2444 2433 \r\n< CONECT 2445 2434 \r\n< CONECT 2446 2434 \r\n< CONECT 2447 2434 \r\n< CONECT 2448 2435 \r\n< CONECT 2449 2436 \r\n4837,4838c4768,4769\r\n< pose -53.1226 6.20636 -17.4174 39.046 0 0 0 0 -17.9981 -4.01661 0 0 0 0 0 0 0 0 0 8.83617 -38.4661\r\n< LG1_1 -26.5613 3.10318 -17.4174 39.046 0 0 0 0 -8.99904 -2.0083 0 0 0 0 0 0 0 0 0 8.83617 -4.0006\r\n---\r\n> pose -52.8917 6.01228 -17.4141 39.0681 0 0 0 0 -17.9937 -4.05884 0 0 0 0 0 0 0 0 0 8.85787 -38.4201\r\n> LG1_1 -26.4458 3.00614 -17.4141 39.0681 0 0 0 0 -8.99683 -2.02942 0 0 0 0 0 0 0 0 0 8.85787 -3.95411\r\n4846c4777\r\n< LG1_9 -5.57359 0.52425 0 0 0 0 0 0 0 -0.08551 0 0 0 0 0 0 0 0 0 0 -5.13485\r\n---\r\n> LG1_9 -5.56871 0.51605 0 0 0 0 0 0 0 -0.08723 0 0 0 0 0 0 0 0 0 0 -5.13989\r\n4849c4780\r\n< LG1_12 -5.57359 0.52425 0 0 0 0 0 0 0 -0.08551 0 0 0 0 0 0 0 0 0 0 -5.13485\r\n---\r\n> LG1_12 -5.56871 0.51605 0 0 0 0 0 0 0 -0.08723 0 0 0 0 0 0 0 0 0 0 -5.13989\r\n4858c4789\r\n< LG1_21 -0.66827 0.00826 0 0 0 0 0 0 0 0.02515 0 0 0 0 0 0 0 0 0 0 -0.63485\r\n---\r\n> LG1_21 -0.66996 0.00829 0 0 0 0 0 0 0 0.02535 0 0 0 0 0 0 0 0 0 0 -0.63631\r\n4860c4791\r\n< LG1_23 -1.53456 0.30057 0 0 0 0 0 0 0 -0.31699 0 0 0 0 0 0 0 0 0 0 -1.55098\r\n---\r\n> LG1_23 -1.50615 0.28078 0 0 0 0 0 0 0 -0.31929 0 0 0 0 0 0 0 0 0 0 -1.54465\r\n4862c4793\r\n< LG1_25 -1.53456 0.30057 0 0 0 0 0 0 0 -0.31699 0 0 0 0 0 0 0 0 0 0 -1.55098\r\n---\r\n> LG1_25 -1.50615 0.28078 0 0 0 0 0 0 0 -0.31929 0 0 0 0 0 0 0 0 0 0 -1.54465\r\n4864c4795\r\n< LG1_27 -0.66827 0.00826 0 0 0 0 0 0 0 0.02515 0 0 0 0 0 0 0 0 0 0 -0.63485\r\n---\r\n> LG1_27 -0.66996 0.00829 0 0 0 0 0 0 0 0.02535 0 0 0 0 0 0 0 0 0 0 -0.63631\r\n4866c4797\r\n< LG1_29 -0.01466 0 0 0 0 0 0 0 0 0.00375 0 0 0 0 0 0 0 0 0 0 -0.01091\r\n---\r\n> LG1_29 -0.01615 0 0 0 0 0 0 0 0 0.00375 0 0 0 0 0 0 0 0 0 0 -0.0124\r\n4868c4799\r\n< LG1_31 -1.19309 0.10585 0 0 0 0 0 0 0 -0.02699 0 0 0 0 0 0 0 0 0 0 -1.11423\r\n---\r\n> LG1_31 -1.20039 0.11281 0 0 0 0 0 0 0 -0.02747 0 0 0 0 0 0 0 0 0 0 -1.11504\r\n4870,4871c4801,4802\r\n< LG1_33 -1.19309 0.10585 0 0 0 0 0 0 0 -0.02699 0 0 0 0 0 0 0 0 0 0 -1.11423\r\n< LG1_34 -0.01466 0 0 0 0 0 0 0 0 0.00375 0 0 0 0 0 0 0 0 0 0 -0.01091\r\n---\r\n> LG1_33 -1.20039 0.11281 0 0 0 0 0 0 0 -0.02747 0 0 0 0 0 0 0 0 0 0 -1.11504\r\n> LG1_34 -0.01615 0 0 0 0 0 0 0 0 0.00375 0 0 0 0 0 0 0 0 0 0 -0.0124\r\n4874,4876c4805,4807\r\n< LG1_37 -0.00317 0 0 0 0 0 0 0 0 0.00313 0 0 0 0 0 0 0 0 0 0 -4e-05\r\n< LG1_38 -0.72459 0.07728 0 0 0 0 0 0 -8.99904 -1.0488 0 0 0 0 0 0 0 0 0 0 -10.6951\r\n< LG1_39 -0.25211 0.01689 0 0 0 0 0 0 0 -0.1001 0 0 0 0 0 0 0 0 0 0 -0.33533\r\n---\r\n> LG1_37 -0.00313 0 0 0 0 0 0 0 0 0.00297 0 0 0 0 0 0 0 0 0 0 -0.00016\r\n> LG1_38 -0.72541 0.07866 0 0 0 0 0 0 -8.99683 -1.05553 0 0 0 0 0 0 0 0 0 0 -10.6991\r\n> LG1_39 -0.25131 0.01629 0 0 0 0 0 0 0 -0.09908 0 0 0 0 0 0 0 0 0 0 -0.3341\r\n4880c4811\r\n< LG1_43 -0.01085 0 0 0 0 0 0 0 0 0.00364 0 0 0 0 0 0 0 0 0 0 -0.00721\r\n---\r\n> LG1_43 -0.00795 0 0 0 0 0 0 0 0 0.00296 0 0 0 0 0 0 0 0 0 0 -0.00499\r\n4882c4813\r\n< LG1_45 -1.78237 0.13052 0 0 0 0 0 0 0 0.00422 0 0 0 0 0 0 0 0 0 0 -1.64763\r\n---\r\n> LG1_45 -1.71753 0.09182 0 0 0 0 0 0 0 0.00309 0 0 0 0 0 0 0 0 0 0 -1.62262\r\n4884c4815\r\n< LG1_47 -1.33959 0.3224 0 0 0 0 0 0 0 -0.00619 0 0 0 0 0 0 0 0 0 0 -1.02338\r\n---\r\n> LG1_47 -1.35796 0.32824 0 0 0 0 0 0 0 -0.00705 0 0 0 0 0 0 0 0 0 0 -1.03677\r\n4888,4893c4819,4824\r\n< LG1_51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n< LG1_52 -3e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3e-05\r\n< LG1_53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n< LG1_54 -1.10638 0.17781 0 0 0 0 0 0 0 -0.04011 0 0 0 0 0 0 0 0 0 0 -0.96868\r\n< LG1_55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n< LG1_56 -1.13372 0.16129 0 0 0 0 0 0 0 0.00859 0 0 0 0 0 0 0 0 0 0 -0.96384\r\n---\r\n> LG1_51 -3e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3e-05\r\n> LG1_52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n> LG1_53 -1.10495 0.18316 0 0 0 0 0 0 0 -0.04148 0 0 0 0 0 0 0 0 0 0 -0.96327\r\n> LG1_54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n> LG1_55 -1.12494 0.14447 0 0 0 0 0 0 0 0.00797 0 0 0 0 0 0 0 0 0 0 -0.9725\r\n> LG1_56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n4898,4903c4829,4834\r\n< LG1_61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n< LG1_62 -3e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3e-05\r\n< LG1_63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n< LG1_64 -1.10638 0.17781 0 0 0 0 0 0 0 -0.04011 0 0 0 0 0 0 0 0 0 0 -0.96868\r\n< LG1_65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n< LG1_66 -1.13372 0.16129 0 0 0 0 0 0 0 0.00859 0 0 0 0 0 0 0 0 0 0 -0.96384\r\n---\r\n> LG1_61 -3e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3e-05\r\n> LG1_62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n> LG1_63 -1.10495 0.18316 0 0 0 0 0 0 0 -0.04148 0 0 0 0 0 0 0 0 0 0 -0.96327\r\n> LG1_64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n> LG1_65 -1.12494 0.14447 0 0 0 0 0 0 0 0.00797 0 0 0 0 0 0 0 0 0 0 -0.9725\r\n> LG1_66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n4907c4838\r\n< LG1_70 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n---\r\n> VRT_70 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n5620c5551\r\n< VRT_783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n---\r\n> INV_VRT_783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n5710d5640\r\n< INV_VRT_873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\r\n5713,5714c5643,5644\r\n< crystRMS 0.438409\r\n< crystScore -38.4661\r\n---\r\n> crystRMS 0.416234\r\n> crystScore -38.4201\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/log /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/log\r\n295c295\r\n< core.energy_methods.CartesianBondedEnergy: Adding undefined length LG1: O2,C6, to DB with d0 = 1.2083 , Kd = 300\r\n---\r\n> core.energy_methods.CartesianBondedEnergy: Adding undefined length LG1: O2,C6, to DB with d0 = 1.20829 , Kd = 300\r\n328c328\r\n< protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -38.4655 -38.4655\r\n---\r\n> protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -38.417 -38.417\r\n330,331c330,331\r\n< protocols.moves.TrialCounter: rb trials= 9; accepts= 0.8889; energy_drop/trial= -0.70699\r\n< protocols.cryst.refinable_lattice: A,B,C, alpha,beta,gamma:14.763,5.32902,17.5848 , 90,97.417,90\r\n---\r\n> protocols.moves.TrialCounter: rb trials= 9; accepts= 0.8889; energy_drop/trial= -0.70160\r\n> protocols.cryst.refinable_lattice: A,B,C, alpha,beta,gamma:14.6937,5.33317,17.7016 , 90,97.5021,90\r\n334,339c334,339\r\n< protocols.cryst.refinable_lattice: volume: 1371.87\r\n< protocols.cryst.refinable_lattice: occ: 1.1455\r\n< spacegroup: Overriding input crystal parameters [ 14.763,5.32902,17.5848 , 90,97.417,90 ] with [ 14.763,5.32902,17.5848 , 90,97.417,90 ]\r\n< protocols.cryst.refinable_lattice: Initializing 872 jumps.\r\n< core.conformation.symmetry.Conformation: MIRRORED subunits: 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 \r\n< core.conformation.symmetry.Conformation: MIRRORED jumps: 713d 714d 715d 716d 717d 718d 719d 720d 721d 722d 723d 724d 725d 726d 727d 728d 729d 730d 731d 732d 733d 734d 735d 736d 737d 738d 739d 740d 741d 742d 743d 744d 745d 746d 747d 748d 749d 750d 751d 752d 753d 754d 755d 756d 757d 758d 759d 760d 761d 762d 763d 764d 765d 766d 767d 768d 769d 770d 771d 772d 773d 774d 775d 776d 777d 778d 779d 780d 781d 782d 783d 784d 785d 786d 787d 788d 789d 790d 791d 792d 793d 794d 795d 796d 797d 798d 799d 800d 801d 802d 838u 838d 839u 839d 840u 840d 841u 841d 842u 842d 843u 843d 844u 844d 845u 845d 846u 846d 847u 847d 848u 848d 849u 849d 850u 850d 851u 851d 852u 852d 853u 853d 854u 854d 855u 855d 856u 856d 857u 857d 858u 858d 859u 859d 860u 860d 861u 861d 862u 862d 863u 863d 864u 864d 865u 865d 866u 866d 867u 867d 868u 868d 869u 869d 870u 870d 871u 871d 872u 872d \r\n---\r\n> protocols.cryst.refinable_lattice: volume: 1375.29\r\n> protocols.cryst.refinable_lattice: occ: 1.14265\r\n> spacegroup: Overriding input crystal parameters [ 14.6937,5.33317,17.7016 , 90,97.5021,90 ] with [ 14.6937,5.33317,17.7016 , 90,97.5021,90 ]\r\n> protocols.cryst.refinable_lattice: Initializing 871 jumps.\r\n> core.conformation.symmetry.Conformation: MIRRORED subunits: 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 \r\n> core.conformation.symmetry.Conformation: MIRRORED jumps: 713d 714d 715d 716d 717d 718d 719d 720d 721d 722d 723d 724d 725d 726d 727d 728d 729d 730d 731d 732d 733d 734d 735d 736d 737d 738d 739d 740d 741d 742d 743d 744d 745d 746d 747d 748d 749d 750d 751d 752d 753d 754d 755d 756d 757d 758d 759d 760d 761d 762d 763d 764d 765d 766d 767d 768d 769d 770d 771d 772d 773d 774d 775d 776d 777d 778d 779d 780d 781d 782d 783d 784d 785d 786d 787d 788d 789d 790d 791d 792d 793d 794d 795d 796d 797d 798d 799d 800d 801d 802d 838u 838d 839u 839d 840u 840d 841u 841d 842u 842d 843u 843d 844u 844d 845u 845d 846u 846d 847u 847d 848u 848d 849u 849d 850u 850d 851u 851d 852u 852d 853u 853d 854u 854d 855u 855d 856u 856d 857u 857d 858u 858d 859u 859d 860u 860d 861u 861d 862u 862d 863u 863d 864u 864d 865u 865d 866u 866d 867u 867d 868u 868d 869u 869d 870u 870d 871u 871d \r\n341,342c341,342\r\n< core.conformation.symmetry.Conformation: MIRRORED subunits: 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 \r\n< core.conformation.symmetry.Conformation: MIRRORED jumps: 713d 714d 715d 716d 717d 718d 719d 720d 721d 722d 723d 724d 725d 726d 727d 728d 729d 730d 731d 732d 733d 734d 735d 736d 737d 738d 739d 740d 741d 742d 743d 744d 745d 746d 747d 748d 749d 750d 751d 752d 753d 754d 755d 756d 757d 758d 759d 760d 761d 762d 763d 764d 765d 766d 767d 768d 769d 770d 771d 772d 773d 774d 775d 776d 777d 778d 779d 780d 781d 782d 783d 784d 785d 786d 787d 788d 789d 790d 791d 792d 793d 794d 795d 796d 797d 798d 799d 800d 801d 802d 838u 838d 839u 839d 840u 840d 841u 841d 842u 842d 843u 843d 844u 844d 845u 845d 846u 846d 847u 847d 848u 848d 849u 849d 850u 850d 851u 851d 852u 852d 853u 853d 854u 854d 855u 855d 856u 856d 857u 857d 858u 858d 859u 859d 860u 860d 861u 861d 862u 862d 863u 863d 864u 864d 865u 865d 866u 866d 867u 867d 868u 868d 869u 869d 870u 870d 871u 871d 872u 872d \r\n---\r\n> core.conformation.symmetry.Conformation: MIRRORED subunits: 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 \r\n> core.conformation.symmetry.Conformation: MIRRORED jumps: 713d 714d 715d 716d 717d 718d 719d 720d 721d 722d 723d 724d 725d 726d 727d 728d 729d 730d 731d 732d 733d 734d 735d 736d 737d 738d 739d 740d 741d 742d 743d 744d 745d 746d 747d 748d 749d 750d 751d 752d 753d 754d 755d 756d 757d 758d 759d 760d 761d 762d 763d 764d 765d 766d 767d 768d 769d 770d 771d 772d 773d 774d 775d 776d 777d 778d 779d 780d 781d 782d 783d 784d 785d 786d 787d 788d 789d 790d 791d 792d 793d 794d 795d 796d 797d 798d 799d 800d 801d 802d 838u 838d 839u 839d 840u 840d 841u 841d 842u 842d 843u 843d 844u 844d 845u 845d 846u 846d 847u 847d 848u 848d 849u 849d 850u 850d 851u 851d 852u 852d 853u 853d 854u 854d 855u 855d 856u 856d 857u 857d 858u 858d 859u 859d 860u 860d 861u 861d 862u 862d 863u 863d 864u 864d 865u 865d 866u 866d 867u 867d 868u 868d 869u 869d 870u 870d 871u 871d \r\n346,347c346,347\r\n< protocols.cryst.refinable_lattice: After refinement score = -38.4655\r\n< protocols.cryst.refinable_lattice: after regen score = -38.4655\r\n---\r\n> protocols.cryst.refinable_lattice: After refinement score = -38.417\r\n> protocols.cryst.refinable_lattice: after regen score = -38.417\r\n357c357\r\n< protocols.cryst.refinable_lattice: rms = 0.437696\r\n---\r\n> protocols.cryst.refinable_lattice: rms = 0.417966\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62084/small_molecule_lattice_dock/ZIPKOA.params /home/benchmark/working_dir/main:62085/small_molecule_lattice_dock/ZIPKOA.params\r\n74,75c74,75\r\n< CUT_BOND N1 C6\r\n< CUT_BOND C4 C7\r\n---\r\n> CUT_BOND C1 C6\r\n> CUT_BOND C12 C14\r\n82d81\r\n< ICOOR_INTERNAL C6 -177.008675 59.881093 1.466614 C1 C15 C8 \r\n85d83\r\n< ICOOR_INTERNAL O2 -2.735072 52.943812 1.208295 C6 C1 C15 \r\n89a88\r\n> ICOOR_INTERNAL C4 -29.322786 55.077930 1.387216 C7 C5 C8 \r\n91a91\r\n> ICOOR_INTERNAL C6 -3.073472 63.173966 1.391898 N1 C2 S1 \r\n92a93\r\n> ICOOR_INTERNAL C12 -179.617956 59.102922 1.370066 C4 C7 C5 \r\n93a95\r\n> ICOOR_INTERNAL O2 -176.249104 57.468392 1.208295 C6 N1 C2 \r\n97,98d98\r\n< ICOOR_INTERNAL C12 1.905394 60.382984 1.363169 C14 C11 C10 \r\n< ICOOR_INTERNAL C4 -1.101463 59.202294 1.370066 C12 C14 C11 \r\n100d99\r\n< ICOOR_INTERNAL H4 179.965677 66.176039 0.929895 C5 C8 C7 \r\n103a103\r\n> ICOOR_INTERNAL H4 179.965677 66.176039 0.929895 C5 C8 C7 \r\n104a105\r\n> ICOOR_INTERNAL H3 179.982736 60.497384 0.929090 C4 C7 C12 \r\n107a109\r\n> ICOOR_INTERNAL H7 179.993562 60.445949 0.930138 C12 C4 C14 \r\n110,111d111\r\n< ICOOR_INTERNAL H7 179.993556 60.351757 0.930138 C12 C14 C4 \r\n< ICOOR_INTERNAL H3 179.982720 60.399696 0.929090 C4 C12 C7 \r\n115c115\r\n< CHI 4 C8 C5 C7 C10 #biaryl\r\n---\r\n> CHI 4 C8 C5 C7 C4 #biaryl\r\n",
"state": "failed"
},
"smallmover_resselector": {
"log": "",
"state": "passed"
},
"smart_annealer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_longer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_longer": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_same": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H3_longer": {
"log": "",
"state": "passed"
},
"splice_out_H3_same": {
"log": "",
"state": "passed"
},
"splice_out_H3_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_longer": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_same": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L3_longer": {
"log": "",
"state": "passed"
},
"splice_out_L3_same": {
"log": "",
"state": "passed"
},
"splice_out_L3_shorter": {
"log": "",
"state": "passed"
},
"startfrom_file": {
"log": "",
"state": "passed"
},
"stepwise_lores": {
"log": "",
"state": "passed"
},
"stored_residue_subset": {
"log": "",
"state": "passed"
},
"struc_set_fragment_picker": {
"log": "",
"state": "passed"
},
"super_aln": {
"log": "",
"state": "passed"
},
"supercharge": {
"log": "",
"state": "passed"
},
"surface_docking": {
"log": "",
"state": "passed"
},
"swa_protein_CCDclose": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Cterminus": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Nterminus": {
"log": "",
"state": "passed"
},
"swa_protein_cluster": {
"log": "",
"state": "passed"
},
"swa_protein_combine_loops": {
"log": "",
"state": "passed"
},
"swa_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swa_protein_prepack": {
"log": "",
"state": "passed"
},
"swa_rna_erraser": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_01_append": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_02_prepend": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_03_append_to_silent": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_04_clustering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_05_prepend_to_5primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_06_append_to_3primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_07_prepend_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_08_append_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_09_sample_virtual_ribose": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_10_prepend_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_11_append_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_12_helix_addition": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_13_chunk_combination_and_closure": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_14_combine_long_loop_filtering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_15_combine_long_loop_sampling": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_17_append_floating_base": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_18_rebuild_bulge": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_19_prepend_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_20_append_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_22_prepend_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_23_append_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_loop_clusterer": {
"log": "",
"state": "passed"
},
"swa_rna_loop_sampler": {
"log": "",
"state": "passed"
},
"sweep_respair_energies": {
"log": "",
"state": "passed"
},
"swm_add_rosettascripts": {
"log": "",
"state": "passed"
},
"swm_beta_peptide_loop": {
"log": "",
"state": "passed"
},
"swm_build_full_model": {
"log": "",
"state": "passed"
},
"swm_dna_bridge": {
"log": "",
"state": "passed"
},
"swm_dna_loop": {
"log": "",
"state": "passed"
},
"swm_general_polymer_sampler": {
"log": "",
"state": "passed"
},
"swm_l_rna": {
"log": "",
"state": "passed"
},
"swm_protein_CCDmove": {
"log": "",
"state": "passed"
},
"swm_protein_from_scratch": {
"log": "",
"state": "passed"
},
"swm_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_coiledcoil_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_preminimize": {
"log": "",
"state": "passed"
},
"swm_rna_base_pair_constraints": {
"log": "",
"state": "passed"
},
"swm_rna_checkpoint_partition": {
"log": "",
"state": "passed"
},
"swm_rna_fourwayjunction": {
"log": "",
"state": "passed"
},
"swm_rna_loop_design": {
"log": "",
"state": "passed"
},
"swm_rna_move_align_dock": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_jump": {
"log": "",
"state": "passed"
},
"swm_rna_move_two_strands": {
"log": "",
"state": "passed"
},
"swm_rna_nickedhelix": {
"log": "",
"state": "passed"
},
"swm_rna_protonated_adenosine": {
"log": "",
"state": "passed"
},
"swm_rna_singleloop": {
"log": "",
"state": "passed"
},
"swm_rna_srl_triplet": {
"log": "",
"state": "passed"
},
"symm_disulfidize": {
"log": "",
"state": "passed"
},
"symm_rotamer_boltzmann": {
"log": "",
"state": "passed"
},
"symmetric_cycpep_align_and_symmetrize": {
"log": "",
"state": "passed"
},
"symmetric_docking": {
"log": "",
"state": "passed"
},
"symmetrical_residue_selector": {
"log": "",
"state": "passed"
},
"symmetry_data_resource": {
"log": "",
"state": "passed"
},
"symmetry_multicomponent": {
"log": "",
"state": "passed"
},
"target_clash": {
"log": "",
"state": "passed"
},
"task_selector": {
"log": "",
"state": "passed"
},
"tcrmodel": {
"log": "",
"state": "passed"
},
"template_features": {
"log": "",
"state": "passed"
},
"tensorflow_connection_test": {
"log": "",
"state": "passed"
},
"tensorflow_manager": {
"log": "",
"state": "passed"
},
"tensorflow_simple_model_load_and_evaluate": {
"log": "",
"state": "passed"
},
"test1_benchmark": {
"log": "",
"state": "passed"
},
"test_computed_saxs_spectrum": {
"log": "",
"state": "passed"
},
"test_d_l_readin": {
"log": "",
"state": "passed"
},
"test_degreaser": {
"log": "",
"state": "passed"
},
"test_energy_method_options": {
"log": "",
"state": "passed"
},
"test_idealize": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_advanced_API": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_basic_API": {
"log": "",
"state": "passed"
},
"thermal_sampler": {
"log": "",
"state": "passed"
},
"thread_local_tracers_check": {
"log": "",
"state": "passed"
},
"threefold_symm_peptide_design": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb_symmetric": {
"log": "",
"state": "passed"
},
"tna_base_pairs": {
"log": "",
"state": "passed"
},
"torsion_restricted_sampling": {
"log": "",
"state": "passed"
},
"trRosetta": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_init_by_bins": {
"log": "",
"state": "passed"
},
"unfolded_state_energy_calc": {
"log": "",
"state": "passed"
},
"validate_database": {
"log": "",
"state": "passed"
},
"vancomycin": {
"log": "",
"state": "passed"
},
"vip": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design_symmetry": {
"log": "",
"state": "passed"
},
"write_mol_file": {
"log": "",
"state": "passed"
},
"zinc_heterodimer": {
"log": "",
"state": "passed"
},
"zinc_homodimer_design": {
"log": "",
"state": "passed"
},
"zinc_homodimer_setup": {
"log": "",
"state": "passed"
}
}
}