{
"compared_with_test": {
"full_name": "mac.clang.python39.integration",
"name": "integration",
"platform": {
"compiler": "clang",
"extras": [],
"os": "mac",
"python": "3.9"
},
"platform_as_string": "mac.clang.python39",
"revision": {
"branch": "main",
"revision_id": 62088
},
"state": "passed",
"test_id": 821000
},
"summary": {
"failed": 18,
"failed_tests": [
"crosslinkermover_methyllanthionine",
"simple_cycpep_predict_beta_thioether_lariat",
"fiber_diffraction_fad",
"simple_cycpep_predict_thioether_cis_sampling",
"cyclization",
"crosslinkermover_lanthionine",
"ddG_of_mutation",
"simple_cycpep_predict_thioether_lariat",
"output_schema",
"simple_cycpep_predict_lanthionine",
"number_of_residuetypes",
"fold_and_dock",
"autoNOE_rosetta",
"design_glycans",
"noe_assignment",
"dehydro_aa_patch",
"database_md5",
"ambiguous_nmr_distance_constraint"
],
"total": 810
},
"tests": {
"AddConstraintsToCurrentConformationMover": {
"log": "",
"state": "passed"
},
"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": "",
"state": "passed"
},
"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"
},
"ambiguous_nmr_distance_constraint": {
"log": "Brief Diff:\ndiff: /home/benchmark/working_dir/main:62088/ambiguous_nmr_distance_constraint: No such file or directory\r\n",
"state": "failed"
},
"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": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst.filter and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst.filter differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst.filter.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage1/batch_000007/noe_auto_assign.cst.filter.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage1/batch_000007/NOE_out.dat and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage1/batch_000007/NOE_out.dat differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage1/log and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage1/log differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst.filter and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst.filter differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst.filter.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage2/batch_000009/noe_auto_assign.cst.filter.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage2/batch_000009/NOE_out.dat and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage2/batch_000009/NOE_out.dat differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage2/log and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage2/log differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst.filter and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst.filter differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst.filter.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage3/batch_000009/noe_auto_assign.cst.filter.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage3/batch_000009/NOE_out.dat and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage3/batch_000009/NOE_out.dat differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage3/log and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage3/log differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst.filter and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst.filter differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst.filter.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage4/batch_000009/noe_auto_assign.cst.filter.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage4/batch_000009/NOE_out.dat and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage4/batch_000009/NOE_out.dat differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage4/log and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage4/log differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst.filter and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst.filter differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst.filter.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage7/batch_000009/noe_auto_assign.cst.filter.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage7/batch_000009/NOE_out.dat and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage7/batch_000009/NOE_out.dat differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage7/batch_000010/noe_auto_assign.cst and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage7/batch_000010/noe_auto_assign.cst differ\r\nFiles /home/benchmark/working_dir/main:62088/autoNOE_rosetta/stage7/batch_000010/noe_auto_assign.cst.centroid and /home/benchmark/working_dir/commits:20348/autoNOE_rosetta/stage7/batch_000010/noe_auto_assign.cst.centroid differ\r\n...truncated...\n> AmbiguousNMRDistance 2HA 17 QG2 106 BOUNDED 1.5 4.3 0.28 automatic NOE Peak 186 ali Volume: 226100\r\n> AmbiguousNMRDistance QG1 18 1HB 71 BOUNDED 1.5 3.97 0.28 automatic NOE Peak 336 ali Volume: 296800\r\n47,49c45,47\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.17 0.28 automatic NOE Peak 329 ali Volume: 225600\r\n< AmbiguousNMRDistance QG1 18 2HG 73 BOUNDED 1.5 5.5 1 VC 0.782\r\n< AmbiguousNMRDistance QG1 18 1HG 73 BOUNDED 1.5 5.5 1 VC 0.218\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.3 0.28 automatic NOE Peak 329 ali Volume: 225600\r\n> AmbiguousNMRDistance QG1 18 1HG 73 BOUNDED 1.5 5.5 1 VC 0.688\r\n> AmbiguousNMRDistance QG1 18 2HG 73 BOUNDED 1.5 5.5 1 VC 0.312\r\n53,54c51,52\r\n< AmbiguousNMRDistance 1HB 19 QG2 70 BOUNDED 1.5 3.89 0.28 automatic NOE Peak 250 ali Volume: 283100\r\n< AmbiguousNMRDistance 1HB 21 QG2 70 BOUNDED 1.5 4.43 0.28 automatic NOE Peak 245 ali Volume: 128400\r\n---\r\n> AmbiguousNMRDistance 2HB 19 QG2 70 BOUNDED 1.5 4 0.28 automatic NOE Peak 250 ali Volume: 283100\r\n> AmbiguousNMRDistance 2HB 21 QG2 70 BOUNDED 1.5 4.57 0.28 automatic NOE Peak 245 ali Volume: 128400\r\n58,59c56,57\r\n< AmbiguousNMRDistance 2HG 25 QG1 64 BOUNDED 1.5 4.06 0.28 automatic NOE Peak 328 ali Volume: 267700\r\n< AmbiguousNMRDistance CD2 27 QG2 64 BOUNDED 1.5 4.73 0.28 automatic NOE Peak 319 ali Volume: 105900\r\n---\r\n> AmbiguousNMRDistance 1HG 25 QG1 64 BOUNDED 1.5 4.18 0.28 automatic NOE Peak 328 ali Volume: 267700\r\n> AmbiguousNMRDistance CD2 27 QG2 64 BOUNDED 1.5 4.88 0.28 automatic NOE Peak 319 ali Volume: 105900\r\n61c59\r\n< AmbiguousNMRDistance 2HD2 30 H 60 BOUNDED 1.5 4.38 0.28 automatic NOE Peak 217 n Volume: 97500\r\n---\r\n> AmbiguousNMRDistance 1HD2 30 H 60 BOUNDED 1.5 4.38 0.28 automatic NOE Peak 217 n Volume: 97500\r\n63,66c61,63\r\n< AmbiguousNMRDistance QG2 39 HA 56 BOUNDED 1.5 3.34 0.28 automatic NOE Peak 161 ali Volume: 492700\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.14 0.28 automatic NOE Peak 173 ali Volume: 212400\r\n< AmbiguousNMRDistance QG2 39 1HB 57 BOUNDED 1.5 5.5 1 VC 0.547\r\n< AmbiguousNMRDistance QG2 39 HG 57 BOUNDED 1.5 5.5 1 VC 0.453\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.27 0.28 automatic NOE Peak 173 ali Volume: 212400\r\n> AmbiguousNMRDistance QG2 39 2HB 57 BOUNDED 1.5 5.5 1 VC 0.469\r\n> AmbiguousNMRDistance QG2 39 HG 57 BOUNDED 1.5 5.5 1 VC 0.531\r\n69c66\r\n< AmbiguousNMRDistance QG2 39 1HB 84 BOUNDED 1.5 4.61 0.28 automatic NOE Peak 168 ali Volume: 102000\r\n---\r\n> AmbiguousNMRDistance QG2 39 2HB 84 BOUNDED 1.5 4.75 0.28 automatic NOE Peak 168 ali Volume: 102000\r\n71,73c68,70\r\n< AmbiguousNMRDistance QG1 41 1HB 53 BOUNDED 1.5 4.15 0.28 automatic NOE Peak 351 ali Volume: 189300\r\n< AmbiguousNMRDistance QG1 41 1HB 65 BOUNDED 1.5 3.4 0.28 automatic NOE Peak 314 ali Volume: 632300\r\n< AmbiguousNMRDistance QG1 43 1HB 50 BOUNDED 1.5 3.92 0.28 automatic NOE Peak 342 ali Volume: 269100\r\n---\r\n> AmbiguousNMRDistance QG1 41 2HB 53 BOUNDED 1.5 4.28 0.28 automatic NOE Peak 351 ali Volume: 189300\r\n> AmbiguousNMRDistance QG1 41 2HB 65 BOUNDED 1.5 3.5 0.28 automatic NOE Peak 314 ali Volume: 632300\r\n> AmbiguousNMRDistance QG1 43 2HB 50 BOUNDED 1.5 4.04 0.28 automatic NOE Peak 342 ali Volume: 269100\r\n78,84c75,81\r\n< AmbiguousNMRDistance QD1 45 QE 50 BOUNDED 1.5 4.82 0.28 automatic NOE Peak 14 ali Volume: 190000\r\n< AmbiguousNMRDistance QD1 45 1HB 50 BOUNDED 1.5 4.39 0.28 automatic NOE Peak 18 ali Volume: 135700\r\n< AmbiguousNMRDistance QD1 45 2HB 50 BOUNDED 1.5 4.22 0.28 automatic NOE Peak 19 ali Volume: 171300\r\n< AmbiguousNMRDistance QD1 45 2HB 69 BOUNDED 1.5 4.75 0.28 automatic NOE Peak 4 ali Volume: 85230\r\n< AmbiguousNMRDistance QD1 45 HZ2 69 BOUNDED 1.5 4.82 0.28 automatic NOE Peak 5 ali Volume: 95160\r\n< AmbiguousNMRDistance QD1 45 HE1 69 BOUNDED 1.5 4.77 0.28 automatic NOE Peak 9 ali Volume: 101900\r\n< AmbiguousNMRDistance QG2 45 HZ2 69 BOUNDED 1.5 4.07 0.28 automatic NOE Peak 111 ali Volume: 262300\r\n---\r\n> AmbiguousNMRDistance QD1 45 QE 50 BOUNDED 1.5 4.97 0.28 automatic NOE Peak 14 ali Volume: 190000\r\n> AmbiguousNMRDistance QD1 45 2HB 50 BOUNDED 1.5 4.53 0.28 automatic NOE Peak 18 ali Volume: 135700\r\n> AmbiguousNMRDistance QD1 45 1HB 50 BOUNDED 1.5 4.35 0.28 automatic NOE Peak 19 ali Volume: 171300\r\n> AmbiguousNMRDistance QD1 45 1HB 69 BOUNDED 1.5 4.89 0.28 automatic NOE Peak 4 ali Volume: 85230\r\n> AmbiguousNMRDistance QD1 45 HZ2 69 BOUNDED 1.5 4.97 0.28 automatic NOE Peak 5 ali Volume: 95160\r\n> AmbiguousNMRDistance QD1 45 HE1 69 BOUNDED 1.5 4.91 0.28 automatic NOE Peak 9 ali Volume: 101900\r\n> AmbiguousNMRDistance QG2 45 HZ2 69 BOUNDED 1.5 4.19 0.28 automatic NOE Peak 111 ali Volume: 262300\r\n87,88c84,85\r\n< AmbiguousNMRDistance QG2 45 QD 77 BOUNDED 1.5 3.93 0.28 automatic NOE Peak 109 ali Volume: 649300\r\n< AmbiguousNMRDistance QG2 45 QE 77 BOUNDED 1.5 4.96 0.28 automatic NOE Peak 110 ali Volume: 159400\r\n---\r\n> AmbiguousNMRDistance QG2 45 QD 77 BOUNDED 1.5 4.05 0.28 automatic NOE Peak 109 ali Volume: 649300\r\n> AmbiguousNMRDistance QG2 45 QE 77 BOUNDED 1.5 5.12 0.28 automatic NOE Peak 110 ali Volume: 159400\r\n93c90\r\n< AmbiguousNMRDistance 1HG1 45 QG2 79 BOUNDED 1.5 4.13 0.28 automatic NOE Peak 142 ali Volume: 240100\r\n---\r\n> AmbiguousNMRDistance 2HG1 45 QG2 79 BOUNDED 1.5 4.26 0.28 automatic NOE Peak 142 ali Volume: 240100\r\n95,103c92,100\r\n< AmbiguousNMRDistance 2HD2 46 QE 77 BOUNDED 1.5 4.8 0.28 automatic NOE Peak 180 n Volume: 137900\r\n< AmbiguousNMRDistance 2HD2 46 QD 77 BOUNDED 1.5 4.34 0.28 automatic NOE Peak 181 n Volume: 251100\r\n< AmbiguousNMRDistance 2HD2 46 HA 77 BOUNDED 1.5 3.59 0.28 automatic NOE Peak 182 n Volume: 321600\r\n< AmbiguousNMRDistance 1HD2 46 QD 77 BOUNDED 1.5 4.53 0.28 automatic NOE Peak 184 n Volume: 196200\r\n< AmbiguousNMRDistance 1HD2 46 HA 77 BOUNDED 1.5 3.96 0.28 automatic NOE Peak 195 n Volume: 179600\r\n< AmbiguousNMRDistance 2HD2 46 H 78 BOUNDED 1.5 4.24 0.28 automatic NOE Peak 194 n Volume: 117900\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.9 0.28 automatic NOE Peak 21 aro Volume: 137800\r\n< AmbiguousNMRDistance HZ2 53 1HB 65 BOUNDED 1.5 5.5 1 VC 0.28\r\n< AmbiguousNMRDistance HZ2 53 QD1 65 BOUNDED 1.5 5.5 1 VC 0.72\r\n---\r\n> AmbiguousNMRDistance 1HD2 46 QE 77 BOUNDED 1.5 4.8 0.28 automatic NOE Peak 180 n Volume: 137900\r\n> AmbiguousNMRDistance 1HD2 46 QD 77 BOUNDED 1.5 4.34 0.28 automatic NOE Peak 181 n Volume: 251100\r\n> AmbiguousNMRDistance 1HD2 46 HA 77 BOUNDED 1.5 3.59 0.28 automatic NOE Peak 182 n Volume: 321600\r\n> AmbiguousNMRDistance 2HD2 46 QD 77 BOUNDED 1.5 4.53 0.28 automatic NOE Peak 184 n Volume: 196200\r\n> AmbiguousNMRDistance 2HD2 46 HA 77 BOUNDED 1.5 3.96 0.28 automatic NOE Peak 195 n Volume: 179600\r\n> AmbiguousNMRDistance 1HD2 46 H 78 BOUNDED 1.5 4.24 0.28 automatic NOE Peak 194 n Volume: 117900\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.88 0.28 automatic NOE Peak 21 aro Volume: 137800\r\n> AmbiguousNMRDistance HZ2 53 2HB 65 BOUNDED 1.5 5.5 1 VC 0.312\r\n> AmbiguousNMRDistance HZ2 53 QD1 65 BOUNDED 1.5 5.5 1 VC 0.688\r\n105c102\r\n< AmbiguousNMRDistance HZ2 53 1HB 67 BOUNDED 1.5 3.31 0.28 automatic NOE Peak 15 aro Volume: 253000\r\n---\r\n> AmbiguousNMRDistance HZ2 53 2HB 67 BOUNDED 1.5 3.31 0.28 automatic NOE Peak 15 aro Volume: 253000\r\n108,110c105,107\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.64 0.28 automatic NOE Peak 230 ali Volume: 497200\r\n< AmbiguousNMRDistance QG2 55 1HB 65 BOUNDED 1.5 5.5 1 VC 0.0724\r\n< AmbiguousNMRDistance QG2 55 QD1 65 BOUNDED 1.5 5.5 1 VC 0.928\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.65 0.28 automatic NOE Peak 230 ali Volume: 497200\r\n> AmbiguousNMRDistance QG2 55 2HB 65 BOUNDED 1.5 5.5 1 VC 0.0673\r\n> AmbiguousNMRDistance QG2 55 QD1 65 BOUNDED 1.5 5.5 1 VC 0.933\r\n112,113c109\r\n< AmbiguousNMRDistance 2HE 63 QG1 98 BOUNDED 1.5 4.81 0.28 automatic NOE Peak 291 ali Volume: 96130\r\n< AmbiguousNMRDistance HZ2 69 QE 77 BOUNDED 1.5 4.59 0.28 automatic NOE Peak 5 aro Volume: 88990\r\n---\r\n> AmbiguousNMRDistance HZ2 69 QE 77 BOUNDED 1.5 4.58 0.28 automatic NOE Peak 5 aro Volume: 88990\r\n120c116\r\n< AmbiguousNMRDistance QD1 79 QD 101 BOUNDED 1.5 4.8 0.28 automatic NOE Peak 37 ali Volume: 194800\r\n---\r\n> AmbiguousNMRDistance QD1 79 QD 101 BOUNDED 1.5 4.95 0.28 automatic NOE Peak 37 ali Volume: 194800\r\n124,132c120,128\r\n< AmbiguousNMRDistance 2HD2 80 QG1 98 BOUNDED 1.5 4.16 0.28 automatic NOE Peak 264 ali Volume: 231400\r\n< AmbiguousNMRDistance 1HD2 80 QG1 98 BOUNDED 1.5 3.88 0.28 automatic NOE Peak 265 ali Volume: 348600\r\n< AmbiguousNMRDistance 1HB 80 QG1 98 BOUNDED 1.5 4.33 0.28 automatic NOE Peak 266 ali Volume: 148300\r\n< AmbiguousNMRDistance 2HB 80 QG1 98 BOUNDED 1.5 4.07 0.28 automatic NOE Peak 281 ali Volume: 213900\r\n< AmbiguousNMRDistance 1HB 80 QG1 98 BOUNDED 1.5 4.28 0.28 automatic NOE Peak 312 ali Volume: 159500\r\n< AmbiguousNMRDistance 1HD2 80 QG2 98 BOUNDED 1.5 4.71 0.28 automatic NOE Peak 332 ali Volume: 108600\r\n< AmbiguousNMRDistance 2HD2 80 QG2 100 BOUNDED 1.5 3.69 0.28 automatic NOE Peak 128 n Volume: 477600\r\n< AmbiguousNMRDistance 1HD2 80 QG2 100 BOUNDED 1.5 3.96 0.28 automatic NOE Peak 131 n Volume: 313400\r\n< AmbiguousNMRDistance 1HD2 80 H 101 BOUNDED 1.5 4.36 0.28 automatic NOE Peak 142 n Volume: 100300\r\n---\r\n> AmbiguousNMRDistance 1HD2 80 QG1 98 BOUNDED 1.5 4.28 0.28 automatic NOE Peak 264 ali Volume: 231400\r\n> AmbiguousNMRDistance 2HD2 80 QG1 98 BOUNDED 1.5 4 0.28 automatic NOE Peak 265 ali Volume: 348600\r\n> AmbiguousNMRDistance 2HB 80 QG1 98 BOUNDED 1.5",
"state": "failed"
},
"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"
},
"bridge_chains": {
"log": "",
"state": "passed"
},
"broker": {
"log": "",
"state": "passed"
},
"broker_membrane": {
"log": "",
"state": "passed"
},
"bundlegridsampler": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy": {
"log": "",
"state": "passed"
},
"bundlegridsampler_composition_energy_fract_range": {
"log": "",
"state": "passed"
},
"bundlegridsampler_copy_pitch": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design": {
"log": "",
"state": "passed"
},
"bundlegridsampler_design_nstruct_mode": {
"log": "",
"state": "passed"
},
"bundlegridsampler_epsilon": {
"log": "",
"state": "passed"
},
"bundlegridsampler_multirepeat": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z0_offset": {
"log": "",
"state": "passed"
},
"bundlegridsampler_z1_offset": {
"log": "",
"state": "passed"
},
"bundlereporter_filter": {
"log": "",
"state": "passed"
},
"burial_measure_centroid": {
"log": "",
"state": "passed"
},
"buried_area_filter": {
"log": "",
"state": "passed"
},
"buried_unsat_kinemage": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design": {
"log": "",
"state": "passed"
},
"buried_unsat_voids_hbnet_design_symm": {
"log": "",
"state": "passed"
},
"c-term_conjugation": {
"log": "",
"state": "passed"
},
"calculate_sasa": {
"log": "",
"state": "passed"
},
"carbohydrates": {
"log": "",
"state": "passed"
},
"cart_min_glycans": {
"log": "",
"state": "passed"
},
"cartesianddg": {
"log": "",
"state": "passed"
},
"case_sensitive_filenames": {
"log": "",
"state": "passed"
},
"ccd_ends_graft_mover_rs": {
"log": "",
"state": "passed"
},
"central_class_modification": {
"log": "",
"state": "passed"
},
"centroid_disulfide_scores": {
"log": "",
"state": "passed"
},
"centroid_from_fullatom": {
"log": "",
"state": "passed"
},
"cl_complex_rescore": {
"log": "",
"state": "passed"
},
"classic_relax_1a19": {
"log": "",
"state": "passed"
},
"cleanAlignment": {
"log": "",
"state": "passed"
},
"cluster": {
"log": "",
"state": "passed"
},
"cluster_alns": {
"log": "",
"state": "passed"
},
"cluster_calibur": {
"log": "",
"state": "passed"
},
"cluster_filter": {
"log": "",
"state": "passed"
},
"cmaes_minimizer": {
"log": "",
"state": "passed"
},
"coarse_rna_scoring": {
"log": "",
"state": "passed"
},
"code_template_tests_app": {
"log": "",
"state": "passed"
},
"code_template_tests_citations": {
"log": "",
"state": "passed"
},
"code_template_tests_src": {
"log": "",
"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"
},
"continuous_sewing_hasher": {
"log": "",
"state": "passed"
},
"control_flow_rs": {
"log": "",
"state": "passed"
},
"copy_rotamer_mover": {
"log": "",
"state": "passed"
},
"count_cycpep_sequences": {
"log": "",
"state": "passed"
},
"coupled_moves": {
"log": "",
"state": "passed"
},
"crankshaft_flip": {
"log": "",
"state": "passed"
},
"create_clash-based_repack_shell": {
"log": "",
"state": "passed"
},
"create_sequence_motif": {
"log": "",
"state": "passed"
},
"crossaln": {
"log": "",
"state": "passed"
},
"crosslinkermover_1_4_bbmb_asymm": {
"log": "",
"state": "passed"
},
"crosslinkermover_1_4_bbmb_c2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_1_4_bbmb_s2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_lanthionine": {
"log": "Brief Diff:\ndiff: /home/benchmark/working_dir/main:62088/crosslinkermover_lanthionine: No such file or directory\r\n",
"state": "failed"
},
"crosslinkermover_methyllanthionine": {
"log": "Brief Diff:\ndiff: /home/benchmark/working_dir/main:62088/crosslinkermover_methyllanthionine: No such file or directory\r\n",
"state": "failed"
},
"crosslinkermover_octahedral": {
"log": "",
"state": "passed"
},
"crosslinkermover_octahedral_s2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_planar": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_planar_d2_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_square_pyramidal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_asp": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_c2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_tetrahedral_metal_d2_symmetry": {
"log": "",
"state": "passed"
},
"crosslinkermover_thioether": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma": {
"log": "",
"state": "passed"
},
"crosslinkermover_tma_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_planar": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_planar_c3_symm": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_pyramidal": {
"log": "",
"state": "passed"
},
"crosslinkermover_trigonal_pyramidal_c3_symm": {
"log": "",
"state": "passed"
},
"cs_rosetta_rna": {
"log": "",
"state": "passed"
},
"cst_info": {
"log": "",
"state": "passed"
},
"cstfile_to_theozyme_pdb": {
"log": "",
"state": "passed"
},
"custom_basetype_packer_palette": {
"log": "",
"state": "passed"
},
"cyclization": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/cyclization/log_cyclize and /home/benchmark/working_dir/commits:20348/cyclization/log_cyclize differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/cyclization/log_cyclize /home/benchmark/working_dir/commits:20348/cyclization/log_cyclize\r\n7146a7147\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/branching/C-linked_conjugation.txt\r\n7169a7171\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/Nterm2_Oxobutrylation.txt\r\n10202a10205,10208\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:N_formylated\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:NtermProteinMethylated\r\n10294a10301,10304\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:N_formylated\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:NtermProteinMethylated\r\n10967a10978\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n10990a11002\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n11113a11126\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n11136a11150\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n11259a11274\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n11282a11298\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n11405a11422\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n11428a11446\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n11551a11570\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n11574a11594\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n11693a11714\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n11716a11738\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n11839a11862\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n11862a11886\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n11984a12009\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n12007a12033\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n12129a12156\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n12152a12180\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n12275a12304\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n12298a12328\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n12420a12451\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n12443a12475\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n12565a12598\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n12588a12622\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n12707a12742\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n12730a12766\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n12852a12889\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n12875a12913\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n12998a13037\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n13021a13061\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n13144a13185\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n13167a13209\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n13289a13332\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n13312a13356\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n13434a13479\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n13457a13503\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n13579a13626\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n13602a13650\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n13724a13773\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n13747a13797\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n13869a13920\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n13892a13944\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n14010a14063\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n14033a14087\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n14152a14207\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n14175a14231\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n14297a14354\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n14320a14378\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n14442a14501\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n14465a14525\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n14587a14648\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n14610a14672\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n14732a14795\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n14755a14819\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n14877a14942\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n14900a14966\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n15023a15090\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n15046a15114\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n15168a15237\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n15191a15261\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n15313a15384\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n15336a15408\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n15458a15531\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n15481a15555\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n15603a15678\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n15626a15702\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n15748a15825\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n15771a15849\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n15893a15972\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n15916a15996\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n16034a16115\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n16057a16139\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n16179a16262\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n16202a16286\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n16320a16405\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n16343a16429\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n16461a16548\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n16484a16572\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n16606a16695\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n16629a16719\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n16751a16842\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n16774a16866\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n16896a16989\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n16919a17013\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n17041a17136\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n17064a17160\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n17186a17283\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n17209a17307\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n17331a17430\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n17354a17454\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n17476a17577\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n17499a17601\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n17618a17721\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n17641a17745\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n17763a17868\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n17786a17892\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n17908a18015\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n17931a18039\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n18053a18162\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n18076a18186\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n18198a18309\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n18221a18333\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n18343a18456\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n18366a18480\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n18489a18604\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n18512a18628\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n18634a18751\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n18657a18775\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n18779a18898\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n18802a18922\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n18924a19045\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n18947a19069\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n19069a19192\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n19092a19216\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n19214a19339\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n19237a19363\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n19359a19486\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n19382a19510\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n19504a19633\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n19527a19657\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n19649a19780\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n19672a19804\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n19794a19927\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n19817a19951\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n19935a20070\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n19958a20094\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n20080a20217\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n20103a20241\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n20225a20364\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n20248a20388\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n20370a20511\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n20393a20535\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n20515a20658\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n20538a20682\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n20660a20805\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n20683a20829\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n20877a21024,21025\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP:CtermProteinFull\r\n20923a21072,21073\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP:CtermProteinFull\r\n",
"state": "failed"
},
"cycpep_design_pipeline": {
"log": "",
"state": "passed"
},
"cycpep_rdkit_metric": {
"log": "",
"state": "passed"
},
"cycpep_rigid_body_permutation_mover": {
"log": "",
"state": "passed"
},
"cycpep_symmetry_filter": {
"log": "",
"state": "passed"
},
"d_workflow": {
"log": "",
"state": "passed"
},
"database_jd2_compact_io": {
"log": "",
"state": "passed"
},
"database_jd2_io": {
"log": "",
"state": "passed"
},
"database_md5": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/database_md5/database_md5s.txt and /home/benchmark/working_dir/commits:20348/database_md5/database_md5s.txt differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/database_md5/database_md5s.txt /home/benchmark/working_dir/commits:20348/database_md5/database_md5s.txt\r\n16794c16794\r\n< c909bffbb3b7c665a99443665a77f5cb .//chemical/residue_type_sets/centroid/patches/protein_centroid_with_HA.txt\r\n---\r\n> 14a3a01ffc340912f5c70d5d52a06cdf .//chemical/residue_type_sets/centroid/patches/protein_centroid_with_HA.txt\r\n17698c17698\r\n< d6f1bc231727569da7fd52218617f444 .//chemical/residue_type_sets/fa_standard/patches.txt\r\n---\r\n> 4e3c74aa7473f19472207aa35d53b2ad .//chemical/residue_type_sets/fa_standard/patches.txt\r\n17701,17702c17701,17702\r\n< 76ffba1f73c55a8f860af5ada10a4541 .//chemical/residue_type_sets/fa_standard/patches/AcetylatedProteinNterm.txt\r\n< 1fdcb56b08a46f0a7c933961a4ddce66 .//chemical/residue_type_sets/fa_standard/patches/AcetylatedProteinNtermConnection.txt\r\n---\r\n> cdf63b349b63e3da612ca92e33498a69 .//chemical/residue_type_sets/fa_standard/patches/AcetylatedProteinNterm.txt\r\n> c7e446e38d20fa9c0b5f759cf62f2a4b .//chemical/residue_type_sets/fa_standard/patches/AcetylatedProteinNtermConnection.txt\r\n17711c17711\r\n< 7a05abbb31a2b3fb59366ba3fd81aebd .//chemical/residue_type_sets/fa_standard/patches/N_acetylated.txt\r\n---\r\n> 85eff15e44054bb049c755304e801327 .//chemical/residue_type_sets/fa_standard/patches/N_acetylated.txt\r\n17713a17714\r\n> bac9fc639ef0b2e303e78aec734996b9 .//chemical/residue_type_sets/fa_standard/patches/Nterm2_Oxobutrylation.txt\r\n17716,17717c17717,17718\r\n< 12104d2b46ae245b6320ec989c71b286 .//chemical/residue_type_sets/fa_standard/patches/NtermProteinFull.txt\r\n< c9e918005ee889fbee792a5a2c2d37b2 .//chemical/residue_type_sets/fa_standard/patches/NtermProteinMethylated.txt\r\n---\r\n> 3b93d9b05e1da4c14f90596baf4fe9d3 .//chemical/residue_type_sets/fa_standard/patches/NtermProteinFull.txt\r\n> 3ed8fbd76e1b0cabe04f0cb35ad1b5dc .//chemical/residue_type_sets/fa_standard/patches/NtermProteinMethylated.txt\r\n17732a17734\r\n> 765900d85816dada1f632abb1ea41d86 .//chemical/residue_type_sets/fa_standard/patches/branching/C-linked_conjugation.txt\r\n",
"state": "failed"
},
"database_session_resource": {
"log": "",
"state": "passed"
},
"ddG_ensemble": {
"log": "",
"state": "passed"
},
"ddG_of_mutation": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/ddG_of_mutation/log and /home/benchmark/working_dir/commits:20348/ddG_of_mutation/log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/ddG_of_mutation/log /home/benchmark/working_dir/commits:20348/ddG_of_mutation/log\r\n7134a7135\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/branching/C-linked_conjugation.txt\r\n7157a7159\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/Nterm2_Oxobutrylation.txt\r\n10173a10176,10178\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:NtermProteinMethylated\r\n10242a10248,10250\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:NtermProteinMethylated\r\n10879a10888\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n10902a10912\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n11025a11036\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n11048a11060\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n11171a11184\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n11194a11208\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n11317a11332\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n11340a11356\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n11463a11480\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n11486a11504\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n11609a11628\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n11632a11652\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n11754a11775\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n11777a11799\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n11899a11922\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n11922a11946\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n12045a12070\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n12068a12094\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n12191a12218\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n12214a12242\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n12332a12361\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n12355a12385\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n12478a12509\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n12501a12533\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n12623a12656\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n12646a12680\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n12768a12803\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n12791a12827\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n12913a12950\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n12936a12974\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n13059a13098,13115\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Patch 'C-conjugated' is relevant because this patch has atom name 1HB which is an atom name found in the PDB file\r\n> core.chemical.Patch: Attempting to patch: ALA with: C-conjugated\r\n> core.chemical.PatchOperations.hh: DeleteAtom::apply: deleting: 3HB\r\n> core.chemical.PatchOperations.hh: DeleteAtom::apply: deleting: 2HB\r\n> core.chemical.PatchOperations.hh: DeleteAtom::apply: deleting: 1HB\r\n> core.chemical.PatchOperations.hh: AddAtom::apply: 1HB HNbb H 0.31\r\n> core.chemical.PatchOperations.hh: AddAtom::apply: 2HB HNbb H 0.31\r\n> core.chemical.PatchOperations.hh: AddAtom::apply: V1 VIRT VIRT 0\r\n> core.chemical.PatchOperations.hh: AddBond::apply: CB 1HB\r\n> core.chemical.PatchOperations.hh: AddBond::apply: CB 2HB\r\n> core.chemical.PatchOperations.hh: AddBond::apply: CB V1\r\n> core.chemical.PatchOperations.hh: SetICoor::apply: 1HB CB CA CONN%LASTCONN\r\n> core.chemical.PatchOperations.hh: SetICoor::apply: 2HB CB CA CONN%LASTCONN\r\n> core.chemical.PatchOperations.hh: SetICoor::apply: V1 CB CA CONN%LASTCONN\r\n> core.chemical.PatchOperations.hh: RedefineChi::apply: N CA CB V1\r\n> core.chemical.PatchOperations.hh: AddProperty::apply: BRANCH_POINT\r\n> core.chemical.Patch: successfully patched: ALA to: ALA:C-conjugated\r\n13060a13117\r\n> core.chemical.ResidueTypeFinder: Checking if patch Cterm_amidation applies to residue ALA:C-conjugated\r\n13061a13119\r\n> core.chemical.ResidueTypeFinder: Checking if patch Virtual_Residue applies to residue ALA:C-conjugated\r\n13062a13121\r\n> core.chemical.ResidueTypeFinder: Checking if patch VirtualNterm applies to residue ALA:C-conjugated\r\n13063a13123\r\n> core.chemical.ResidueTypeFinder: Checking if patch BulgeRNA applies to residue ALA:C-conjugated\r\n13064a13125\r\n> core.chemical.ResidueTypeFinder: Checking if patch 3prime_end_OH applies to residue ALA:C-conjugated\r\n13065a13127\r\n> core.chemical.ResidueTypeFinder: Checking if patch 5prime_end_OH applies to residue ALA:C-conjugated\r\n13066a13129\r\n> core.chemical.ResidueTypeFinder: Checking if patch 5prime_end_phosphate applies to residue ALA:C-conjugated\r\n13067a13131\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N1_Adenosine applies to residue ALA:C-conjugated\r\n13068a13133\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N3_Cytosine applies to residue ALA:C-conjugated\r\n13069a13135\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N3_Adenosine applies to residue ALA:C-conjugated\r\n13070a13137\r\n> core.chemical.ResidueTypeFinder: Checking if patch Virtual_Backbone_Except_C1prime applies to residue ALA:C-conjugated\r\n13071a13139\r\n> core.chemical.ResidueTypeFinder: Checking if patch PtermProteinFull applies to residue ALA:C-conjugated\r\n13072a13141\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n13073a13143\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n13074a13145\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n13075a13147\r\n> core.chemical.ResidueTypeFinder: Checking if patch sulfated applies to residue ALA:C-conjugated\r\n13076a13149\r\n> core.chemical.ResidueTypeFinder: Checking if patch monomethylated applies to residue ALA:C-conjugated\r\n13077a13151\r\n> core.chemical.ResidueTypeFinder: Checking if patch dimethylated applies to residue ALA:C-conjugated\r\n13078a13153\r\n> core.chemical.ResidueTypeFinder: Checking if patch lys_trimethylated applies to residue ALA:C-conjugated\r\n13079a13155\r\n> core.chemical.ResidueTypeFinder: Checking if patch acetylated applies to residue ALA:C-conjugated\r\n13080a13157\r\n> core.chemical.ResidueTypeFinder: Checking if patch carboxylated applies to residue ALA:C-conjugated\r\n13081a13159\r\n> core.chemical.ResidueTypeFinder: Checking if patch acetylated applies to residue ALA:C-conjugated\r\n13082a13161,13163\r\n> core.chemical.ResidueTypeFinder: Checking if patch diiodinated applies to residue ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:C-conjugated\r\n13083a13165\r\n> core.chemical.ResidueTypeFinder: Checking if patch methylated applies to residue ALA:C-conjugated\r\n13084a13167\r\n> core.chemical.ResidueTypeFinder: Checking if patch MethylatedCtermProteinFull applies to residue ALA:C-conjugated\r\n13085a13169\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermProteinFull applies to residue ALA:C-conjugated\r\n13086a13171\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermConnectionProteinFull applies to residue ALA:C-conjugated\r\n13087a13173\r\n> core.chemical.ResidueTypeFinder: Checking if patch DimethylatedCtermProteinFull applies to residue ALA:C-conjugated\r\n13088a13175\r\n> core.chemical.ResidueTypeFinder: Checking if patch NtermPeptoidFull applies to residue ALA:C-conjugated\r\n13089a13177\r\n> core.chemical.ResidueTypeFinder: Checking if patch CtermPeptoidFull applies to residue ALA:C-conjugated\r\n13090a13179\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermDimethylatedCtermPeptoidFull applies to residue ALA:C-conjugated\r\n13091a13181\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedPeptoidNterm applies to residue ALA:C-conjugated\r\n13092a13183\r\n> core.chemical.ResidueTypeFinder: Checking if patch non-conjugated applies to residue ALA:C-conjugated\r\n13093a13185\r\n> core.chemical.ResidueTypeFinder: Checking if patch terpene_lower_full applies to residue ALA:C-conjugated\r\n13094a13187\r\n> core.chemical.ResidueTypeFinder: Checking if patch terpene_upper_full applies to residue ALA:C-conjugated\r\n13095a13189\r\n> core.chemical.ResidueTypeFinder: Checking if patch hbs_pre applies to residue ALA:C-conjugated\r\n13096a13191\r\n> core.chemical.ResidueTypeFinder: Checking if patch hbs_post applies to residue ALA:C-conjugated\r\n13097a13193\r\n> core.chemical.ResidueTypeFinder: Checking if patch a3b_hbs_pre applies to residue ALA:C-conjugated\r\n13098a13195\r\n> core.chemical.ResidueTypeFinder: Checking if patch a3b_hbs_post applies to residue ALA:C-conjugated\r\n13099a13197\r\n> core.chemical.ResidueTypeFinder: Checking if patch oop_pre applies to residue ALA:C-conjugated\r\n13100a13199\r\n> core.chemical.ResidueTypeFinder: Checking if patch oop_post applies to residue ALA:C-conjugated\r\n13101a13201\r\n> core.chemical.ResidueTypeFinder: Checking if patch triazolamerN applies to residue ALA:C-conjugated\r\n13102a13203\r\n> core.chemical.ResidueTypeFinder: Checking if patch triazolamerC applies to residue ALA:C-conjugated\r\n13103a13205\r\n> core.chemical.ResidueTypeFinder: Checking if patch VirtualWater applies to residue ALA:C-conjugated\r\n13104a13207\r\n> core.chemical.ResidueTypeFinder: Checking if patch ProteinReplsBB applies to residue ALA:C-conjugated\r\n13105a13209\r\n> core.chemical.ResidueTypeFinder: Checking if patch Ca2Coordinating applies to residue ALA:C-conjugated\r\n13106a13211\r\n> core.chemical.ResidueTypeFinder: Checking if patch Co2Coordinating applies to residue ALA:C-conjugated\r\n13107a13213\r\n> core.chemical.ResidueTypeFinder: Checking if patch Cu2Coordinating applies to residue ALA:C-conjugated\r\n13108a13215\r\n> core.chemical.ResidueTypeFinder: Checking if patch Dy3Coordinating applies to residue ALA:C-conjugated\r\n13109a13217\r\n> core.chemical.ResidueTypeFinder: Checking if patch Fe2Coordinating applies to residue ALA:C-conjugated\r\n13110a13219\r\n> core.chemical.ResidueTypeFinder: Checking if patch Fe3Coordinating applies to residue ALA:C-conjugated\r\n13111a13221\r\n> core.chemical.ResidueTypeFinder: Checking if patch La3Coordinating applies to residue ALA:C-conjugated\r\n13112a13223\r\n> core.chemical.ResidueTypeFinder: Checking if patch Lu3Coordinating applies to residue ALA:C-conjugated\r\n13113a13225\r\n> core.chemical.ResidueTypeFinder: Checking if patch Mg2Coordinating applies to residue ALA:C-conjugated\r\n13114a13227\r\n> core.chemical.ResidueTypeFinder: Checking if patch Mn2Coordinating applies to residue ALA:C-conjugated\r\n13115a13229\r\n> core.chemical.ResidueTypeFinder: Checking if patch Tb3Coordinating applies to residue ALA:C-conjugated\r\n13116a13231\r\n> core.chemical.ResidueTypeFinder: Checking if patch Tm3Coordinating applies to residue ALA:C-conjugated\r\n13117a13233\r\n> core.chemical.ResidueTypeFinder: Checking if patch Yb3Coordinating applies to residue ALA:C-conjugated\r\n13119,13120c13235,13237\r\n< core.chemical.ResidueTypeFinder: Patched up to 1 ResidueType(s).\r\n< core.chemical.ResidueTypeFinder: Discouraging 3 properties, going from 1 types to 1 types.\r\n---\r\n> core.chemical.ResidueTypeFinder: Checking if patch Er3Coordinating applies to residue ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Patched up to 2 ResidueType(s).\r\n> core.chemical.ResidueTypeFinder: Discouraging 3 properties, going from 2 types to 2 types.\r\n13122,13124c13239,13241\r\n< core.chemical.ResidueTypeFinder: Going from ALA\r\n< core.chemical.ResidueTypeFinder: To ALA\r\n< core.chemical.ResidueTypeFinder: Encouraging 1 properties, going from 1 types to 1 types.\r\n---\r\n> core.chemical.ResidueTypeFinder: Going from ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: To ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Encouraging 1 properties, going from 2 types to 2 types.\r\n13126,13128c13243,13248\r\n< core.chemical.ResidueTypeFinder: Going from ALA\r\n< core.chemical.ResidueTypeFinder: To ALA\r\n< core.chemical.ResidueTypeFinder: Keeping up to 1 ResidueType(s) after filtering.\r\n---\r\n> core.chemical.ResidueTypeFinder: Going from ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: To ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Keeping up to 2 ResidueType(s) after filtering.\r\n> core.chemical.ResidueTypeFinder: Finding best match from among 2 ResidueTypes.\r\n> core.chemical.ResidueTypeFinder: ALA\r\n> core.chemical.ResidueTypeFinder: ALA:C-conjugated\r\n13204a13325\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n13227a13349\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n13349a13472\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n13372a13496\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n13494a13619\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n13517a13643\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n13640a13767\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n13663a13791\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n13785a13914\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n13808a13938\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n13931a14062\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n13954a14086\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n14077a14210\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n14100a14234\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n14222a14357\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n14245a14381\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n14367a14504\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n14390a14528\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n14512a14651\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n14535a14675\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n14657a14798,14799\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Patch 'C-conjugated' is relevant because this patch has atom name 1HB which is an atom name found in the PDB file\r\n14658a14801\r\n> core.chemical.ResidueTypeFinder: Checking if patch Cterm_amidation applies to residue ALA:C-conjugated\r\n14659a14803\r\n> core.chemical.ResidueTypeFinder: Checking if patch Virtual_Residue applies to residue ALA:C-conjugated\r\n14660a14805\r\n> core.chemical.ResidueTypeFinder: Checking if patch VirtualNterm applies to residue ALA:C-conjugated\r\n14661a14807\r\n> core.chemical.ResidueTypeFinder: Checking if patch BulgeRNA applies to residue ALA:C-conjugated\r\n14662a14809\r\n> core.chemical.ResidueTypeFinder: Checking if patch 3prime_end_OH applies to residue ALA:C-conjugated\r\n14663a14811\r\n> core.chemical.ResidueTypeFinder: Checking if patch 5prime_end_OH applies to residue ALA:C-conjugated\r\n14664a14813\r\n> core.chemical.ResidueTypeFinder: Checking if patch 5prime_end_phosphate applies to residue ALA:C-conjugated\r\n14665a14815\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N1_Adenosine applies to residue ALA:C-conjugated\r\n14666a14817\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N3_Cytosine applies to residue ALA:C-conjugated\r\n14667a14819\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N3_Adenosine applies to residue ALA:C-conjugated\r\n14668a14821\r\n> core.chemical.ResidueTypeFinder: Checking if patch Virtual_Backbone_Except_C1prime applies to residue ALA:C-conjugated\r\n14669a14823\r\n> core.chemical.ResidueTypeFinder: Checking if patch PtermProteinFull applies to residue ALA:C-conjugated\r\n14670a14825\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n14671a14827\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n14672a14829\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n14673a14831\r\n> core.chemical.ResidueTypeFinder: Checking if patch sulfated applies to residue ALA:C-conjugated\r\n14674a14833\r\n> core.chemical.ResidueTypeFinder: Checking if patch monomethylated applies to residue ALA:C-conjugated\r\n14675a14835\r\n> core.chemical.ResidueTypeFinder: Checking if patch dimethylated applies to residue ALA:C-conjugated\r\n14676a14837\r\n> core.chemical.ResidueTypeFinder: Checking if patch lys_trimethylated applies to residue ALA:C-conjugated\r\n14677a14839\r\n> core.chemical.ResidueTypeFinder: Checking if patch acetylated applies to residue ALA:C-conjugated\r\n14678a14841\r\n> core.chemical.ResidueTypeFinder: Checking if patch carboxylated applies to residue ALA:C-conjugated\r\n14679a14843\r\n> core.chemical.ResidueTypeFinder: Checking if patch acetylated applies to residue ALA:C-conjugated\r\n14680a14845,14847\r\n> core.chemical.ResidueTypeFinder: Checking if patch diiodinated applies to residue ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:C-conjugated\r\n14681a14849\r\n> core.chemical.ResidueTypeFinder: Checking if patch methylated applies to residue ALA:C-conjugated\r\n14682a14851\r\n> core.chemical.ResidueTypeFinder: Checking if patch MethylatedCtermProteinFull applies to residue ALA:C-conjugated\r\n14683a14853\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermProteinFull applies to residue ALA:C-conjugated\r\n14684a14855\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermConnectionProteinFull applies to residue ALA:C-conjugated\r\n14685a14857\r\n> core.chemical.ResidueTypeFinder: Checking if patch DimethylatedCtermProteinFull applies to residue ALA:C-conjugated\r\n14686a14859\r\n> core.chemical.ResidueTypeFinder: Checking if patch NtermPeptoidFull applies to residue ALA:C-conjugated\r\n14687a14861\r\n> core.chemical.ResidueTypeFinder: Checking if patch CtermPeptoidFull applies to residue ALA:C-conjugated\r\n14688a14863\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermDimethylatedCtermPeptoidFull applies to residue ALA:C-conjugated\r\n14689a14865\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedPeptoidNterm applies to residue ALA:C-conjugated\r\n14690a14867\r\n> core.chemical.ResidueTypeFinder: Checking if patch non-conjugated applies to residue ALA:C-conjugated\r\n14691a14869\r\n> core.chemical.ResidueTypeFinder: Checking if patch terpene_lower_full applies to residue ALA:C-conjugated\r\n14692a14871\r\n> core.chemical.ResidueTypeFinder: Checking if patch terpene_upper_full applies to residue ALA:C-conjugated\r\n14693a14873\r\n> core.chemical.ResidueTypeFinder: Checking if patch hbs_pre applies to residue ALA:C-conjugated\r\n14694a14875\r\n> core.chemical.ResidueTypeFinder: Checking if patch hbs_post applies to residue ALA:C-conjugated\r\n14695a14877\r\n> core.chemical.ResidueTypeFinder: Checking if patch a3b_hbs_pre applies to residue ALA:C-conjugated\r\n14696a14879\r\n> core.chemical.ResidueTypeFinder: Checking if patch a3b_hbs_post applies to residue ALA:C-conjugated\r\n14697a14881\r\n> core.chemical.ResidueTypeFinder: Checking if patch oop_pre applies to residue ALA:C-conjugated\r\n14698a14883\r\n> core.chemical.ResidueTypeFinder: Checking if patch oop_post applies to residue ALA:C-conjugated\r\n14699a14885\r\n> core.chemical.ResidueTypeFinder: Checking if patch triazolamerN applies to residue ALA:C-conjugated\r\n14700a14887\r\n> core.chemical.ResidueTypeFinder: Checking if patch triazolamerC applies to residue ALA:C-conjugated\r\n14701a14889\r\n> core.chemical.ResidueTypeFinder: Checking if patch VirtualWater applies to residue ALA:C-conjugated\r\n14702a14891\r\n> core.chemical.ResidueTypeFinder: Checking if patch ProteinReplsBB applies to residue ALA:C-conjugated\r\n14703a14893\r\n> core.chemical.ResidueTypeFinder: Checking if patch Ca2Coordinating applies to residue ALA:C-conjugated\r\n14704a14895\r\n> core.chemical.ResidueTypeFinder: Checking if patch Co2Coordinating applies to residue ALA:C-conjugated\r\n14705a14897\r\n> core.chemical.ResidueTypeFinder: Checking if patch Cu2Coordinating applies to residue ALA:C-conjugated\r\n14706a14899\r\n> core.chemical.ResidueTypeFinder: Checking if patch Dy3Coordinating applies to residue ALA:C-conjugated\r\n14707a14901\r\n> core.chemical.ResidueTypeFinder: Checking if patch Fe2Coordinating applies to residue ALA:C-conjugated\r\n14708a14903\r\n> core.chemical.ResidueTypeFinder: Checking if patch Fe3Coordinating applies to residue ALA:C-conjugated\r\n14709a14905\r\n> core.chemical.ResidueTypeFinder: Checking if patch La3Coordinating applies to residue ALA:C-conjugated\r\n14710a14907\r\n> core.chemical.ResidueTypeFinder: Checking if patch Lu3Coordinating applies to residue ALA:C-conjugated\r\n14711a14909\r\n> core.chemical.ResidueTypeFinder: Checking if patch Mg2Coordinating applies to residue ALA:C-conjugated\r\n14712a14911\r\n> core.chemical.ResidueTypeFinder: Checking if patch Mn2Coordinating applies to residue ALA:C-conjugated\r\n14713a14913\r\n> core.chemical.ResidueTypeFinder: Checking if patch Tb3Coordinating applies to residue ALA:C-conjugated\r\n14714a14915\r\n> core.chemical.ResidueTypeFinder: Checking if patch Tm3Coordinating applies to residue ALA:C-conjugated\r\n14715a14917\r\n> core.chemical.ResidueTypeFinder: Checking if patch Yb3Coordinating applies to residue ALA:C-conjugated\r\n14717,14718c14919,14921\r\n< core.chemical.ResidueTypeFinder: Patched up to 1 ResidueType(s).\r\n< core.chemical.ResidueTypeFinder: Discouraging 3 properties, going from 1 types to 1 types.\r\n---\r\n> core.chemical.ResidueTypeFinder: Checking if patch Er3Coordinating applies to residue ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Patched up to 2 ResidueType(s).\r\n> core.chemical.ResidueTypeFinder: Discouraging 3 properties, going from 2 types to 2 types.\r\n14720,14722c14923,14925\r\n< core.chemical.ResidueTypeFinder: Going from ALA\r\n< core.chemical.ResidueTypeFinder: To ALA\r\n< core.chemical.ResidueTypeFinder: Encouraging 1 properties, going from 1 types to 1 types.\r\n---\r\n> core.chemical.ResidueTypeFinder: Going from ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: To ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Encouraging 1 properties, going from 2 types to 2 types.\r\n14724,14726c14927,14932\r\n< core.chemical.ResidueTypeFinder: Going from ALA\r\n< core.chemical.ResidueTypeFinder: To ALA\r\n< core.chemical.ResidueTypeFinder: Keeping up to 1 ResidueType(s) after filtering.\r\n---\r\n> core.chemical.ResidueTypeFinder: Going from ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: To ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Keeping up to 2 ResidueType(s) after filtering.\r\n> core.chemical.ResidueTypeFinder: Finding best match from among 2 ResidueTypes.\r\n> core.chemical.ResidueTypeFinder: ALA\r\n> core.chemical.ResidueTypeFinder: ALA:C-conjugated\r\n14802a15009\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n14825a15033\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n14947a15156\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n14970a15180\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n15092a15303\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n15115a15327\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n15237a15450\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n15260a15474\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n15382a15597\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n15405a15621\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n15527a15744\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n15550a15768\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n15672a15891\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n15695a15915\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n15817a16038\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n15840a16062\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n15958a16181\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n15981a16205\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n16103a16328\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n16126a16352\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n16248a16475\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n16271a16499\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n16393a16622\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n16416a16646\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n16539a16770\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n16562a16794\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n16684a16917\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n16707a16941\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n16830a17065\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n16853a17089\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n16976a17213\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n16999a17237\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n17121a17360\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n17144a17384\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n17266a17507\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n17289a17531\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n17411a17654\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n17434a17678\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n17556a17801\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n17579a17825\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n17701a17948\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n17724a17972\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n17846a18095\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n17869a18119\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n17992a18243\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n18015a18267\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n18137a18390\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n18160a18414\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n18282a18537\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n18305a18561\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n18427a18684\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n18450a18708\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n18572a18831\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n18595a18855\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n18717a18978\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n18740a19002\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n18862a19125\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n18885a19149\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n19007a19272\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n19030a19296\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n19152a19419,19420\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Patch 'C-conjugated' is relevant because this patch has atom name 1HB which is an atom name found in the PDB file\r\n19153a19422\r\n> core.chemical.ResidueTypeFinder: Checking if patch Cterm_amidation applies to residue ALA:C-conjugated\r\n19154a19424\r\n> core.chemical.ResidueTypeFinder: Checking if patch Virtual_Residue applies to residue ALA:C-conjugated\r\n19155a19426\r\n> core.chemical.ResidueTypeFinder: Checking if patch VirtualNterm applies to residue ALA:C-conjugated\r\n19156a19428\r\n> core.chemical.ResidueTypeFinder: Checking if patch BulgeRNA applies to residue ALA:C-conjugated\r\n19157a19430\r\n> core.chemical.ResidueTypeFinder: Checking if patch 3prime_end_OH applies to residue ALA:C-conjugated\r\n19158a19432\r\n> core.chemical.ResidueTypeFinder: Checking if patch 5prime_end_OH applies to residue ALA:C-conjugated\r\n19159a19434\r\n> core.chemical.ResidueTypeFinder: Checking if patch 5prime_end_phosphate applies to residue ALA:C-conjugated\r\n19160a19436\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N1_Adenosine applies to residue ALA:C-conjugated\r\n19161a19438\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N3_Cytosine applies to residue ALA:C-conjugated\r\n19162a19440\r\n> core.chemical.ResidueTypeFinder: Checking if patch Protonated_N3_Adenosine applies to residue ALA:C-conjugated\r\n19163a19442\r\n> core.chemical.ResidueTypeFinder: Checking if patch Virtual_Backbone_Except_C1prime applies to residue ALA:C-conjugated\r\n19164a19444\r\n> core.chemical.ResidueTypeFinder: Checking if patch PtermProteinFull applies to residue ALA:C-conjugated\r\n19165a19446\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n19166a19448\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n19167a19450\r\n> core.chemical.ResidueTypeFinder: Checking if patch phosphorylated applies to residue ALA:C-conjugated\r\n19168a19452\r\n> core.chemical.ResidueTypeFinder: Checking if patch sulfated applies to residue ALA:C-conjugated\r\n19169a19454\r\n> core.chemical.ResidueTypeFinder: Checking if patch monomethylated applies to residue ALA:C-conjugated\r\n19170a19456\r\n> core.chemical.ResidueTypeFinder: Checking if patch dimethylated applies to residue ALA:C-conjugated\r\n19171a19458\r\n> core.chemical.ResidueTypeFinder: Checking if patch lys_trimethylated applies to residue ALA:C-conjugated\r\n19172a19460\r\n> core.chemical.ResidueTypeFinder: Checking if patch acetylated applies to residue ALA:C-conjugated\r\n19173a19462\r\n> core.chemical.ResidueTypeFinder: Checking if patch carboxylated applies to residue ALA:C-conjugated\r\n19174a19464\r\n> core.chemical.ResidueTypeFinder: Checking if patch acetylated applies to residue ALA:C-conjugated\r\n19175a19466,19468\r\n> core.chemical.ResidueTypeFinder: Checking if patch diiodinated applies to residue ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:C-conjugated\r\n19176a19470\r\n> core.chemical.ResidueTypeFinder: Checking if patch methylated applies to residue ALA:C-conjugated\r\n19177a19472\r\n> core.chemical.ResidueTypeFinder: Checking if patch MethylatedCtermProteinFull applies to residue ALA:C-conjugated\r\n19178a19474\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermProteinFull applies to residue ALA:C-conjugated\r\n19179a19476\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermConnectionProteinFull applies to residue ALA:C-conjugated\r\n19180a19478\r\n> core.chemical.ResidueTypeFinder: Checking if patch DimethylatedCtermProteinFull applies to residue ALA:C-conjugated\r\n19181a19480\r\n> core.chemical.ResidueTypeFinder: Checking if patch NtermPeptoidFull applies to residue ALA:C-conjugated\r\n19182a19482\r\n> core.chemical.ResidueTypeFinder: Checking if patch CtermPeptoidFull applies to residue ALA:C-conjugated\r\n19183a19484\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedNtermDimethylatedCtermPeptoidFull applies to residue ALA:C-conjugated\r\n19184a19486\r\n> core.chemical.ResidueTypeFinder: Checking if patch AcetylatedPeptoidNterm applies to residue ALA:C-conjugated\r\n19185a19488\r\n> core.chemical.ResidueTypeFinder: Checking if patch non-conjugated applies to residue ALA:C-conjugated\r\n19186a19490\r\n> core.chemical.ResidueTypeFinder: Checking if patch terpene_lower_full applies to residue ALA:C-conjugated\r\n19187a19492\r\n> core.chemical.ResidueTypeFinder: Checking if patch terpene_upper_full applies to residue ALA:C-conjugated\r\n19188a19494\r\n> core.chemical.ResidueTypeFinder: Checking if patch hbs_pre applies to residue ALA:C-conjugated\r\n19189a19496\r\n> core.chemical.ResidueTypeFinder: Checking if patch hbs_post applies to residue ALA:C-conjugated\r\n19190a19498\r\n> core.chemical.ResidueTypeFinder: Checking if patch a3b_hbs_pre applies to residue ALA:C-conjugated\r\n19191a19500\r\n> core.chemical.ResidueTypeFinder: Checking if patch a3b_hbs_post applies to residue ALA:C-conjugated\r\n19192a19502\r\n> core.chemical.ResidueTypeFinder: Checking if patch oop_pre applies to residue ALA:C-conjugated\r\n19193a19504\r\n> core.chemical.ResidueTypeFinder: Checking if patch oop_post applies to residue ALA:C-conjugated\r\n19194a19506\r\n> core.chemical.ResidueTypeFinder: Checking if patch triazolamerN applies to residue ALA:C-conjugated\r\n19195a19508\r\n> core.chemical.ResidueTypeFinder: Checking if patch triazolamerC applies to residue ALA:C-conjugated\r\n19196a19510\r\n> core.chemical.ResidueTypeFinder: Checking if patch VirtualWater applies to residue ALA:C-conjugated\r\n19197a19512\r\n> core.chemical.ResidueTypeFinder: Checking if patch ProteinReplsBB applies to residue ALA:C-conjugated\r\n19198a19514\r\n> core.chemical.ResidueTypeFinder: Checking if patch Ca2Coordinating applies to residue ALA:C-conjugated\r\n19199a19516\r\n> core.chemical.ResidueTypeFinder: Checking if patch Co2Coordinating applies to residue ALA:C-conjugated\r\n19200a19518\r\n> core.chemical.ResidueTypeFinder: Checking if patch Cu2Coordinating applies to residue ALA:C-conjugated\r\n19201a19520\r\n> core.chemical.ResidueTypeFinder: Checking if patch Dy3Coordinating applies to residue ALA:C-conjugated\r\n19202a19522\r\n> core.chemical.ResidueTypeFinder: Checking if patch Fe2Coordinating applies to residue ALA:C-conjugated\r\n19203a19524\r\n> core.chemical.ResidueTypeFinder: Checking if patch Fe3Coordinating applies to residue ALA:C-conjugated\r\n19204a19526\r\n> core.chemical.ResidueTypeFinder: Checking if patch La3Coordinating applies to residue ALA:C-conjugated\r\n19205a19528\r\n> core.chemical.ResidueTypeFinder: Checking if patch Lu3Coordinating applies to residue ALA:C-conjugated\r\n19206a19530\r\n> core.chemical.ResidueTypeFinder: Checking if patch Mg2Coordinating applies to residue ALA:C-conjugated\r\n19207a19532\r\n> core.chemical.ResidueTypeFinder: Checking if patch Mn2Coordinating applies to residue ALA:C-conjugated\r\n19208a19534\r\n> core.chemical.ResidueTypeFinder: Checking if patch Tb3Coordinating applies to residue ALA:C-conjugated\r\n19209a19536\r\n> core.chemical.ResidueTypeFinder: Checking if patch Tm3Coordinating applies to residue ALA:C-conjugated\r\n19210a19538\r\n> core.chemical.ResidueTypeFinder: Checking if patch Yb3Coordinating applies to residue ALA:C-conjugated\r\n19212,19213c19540,19542\r\n< core.chemical.ResidueTypeFinder: Patched up to 1 ResidueType(s).\r\n< core.chemical.ResidueTypeFinder: Discouraging 3 properties, going from 1 types to 1 types.\r\n---\r\n> core.chemical.ResidueTypeFinder: Checking if patch Er3Coordinating applies to residue ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Patched up to 2 ResidueType(s).\r\n> core.chemical.ResidueTypeFinder: Discouraging 3 properties, going from 2 types to 2 types.\r\n19215,19217c19544,19546\r\n< core.chemical.ResidueTypeFinder: Going from ALA\r\n< core.chemical.ResidueTypeFinder: To ALA\r\n< core.chemical.ResidueTypeFinder: Encouraging 1 properties, going from 1 types to 1 types.\r\n---\r\n> core.chemical.ResidueTypeFinder: Going from ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: To ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Encouraging 1 properties, going from 2 types to 2 types.\r\n19219,19221c19548,19553\r\n< core.chemical.ResidueTypeFinder: Going from ALA\r\n< core.chemical.ResidueTypeFinder: To ALA\r\n< core.chemical.ResidueTypeFinder: Keeping up to 1 ResidueType(s) after filtering.\r\n---\r\n> core.chemical.ResidueTypeFinder: Going from ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: To ALA ALA:C-conjugated\r\n> core.chemical.ResidueTypeFinder: Keeping up to 2 ResidueType(s) after filtering.\r\n> core.chemical.ResidueTypeFinder: Finding best match from among 2 ResidueTypes.\r\n> core.chemical.ResidueTypeFinder: ALA\r\n> core.chemical.ResidueTypeFinder: ALA:C-conjugated\r\n19297a19630\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n19320a19654\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n19442a19777\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n19465a19801\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n19587a19924\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n19610a19948\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n19732a20071\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n19755a20095\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n19877a20218\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n19900a20242\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n20094a20437,20438\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY:CtermProteinFull\r\n20140a20485,20486\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY:CtermProteinFull\r\n24854a25201,25202\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA:NtermProteinFull\r\n24900a25249,25250\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:NtermProteinFull\r\n25112a25463,25464\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS:NtermProteinFull\r\n25158a25511,25512\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS:NtermProteinFull\r\n25370a25725,25726\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP:NtermProteinFull\r\n25416a25773,25774\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP:NtermProteinFull\r\n25628a25987,25988\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU:NtermProteinFull\r\n25674a26035,26036\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU:NtermProteinFull\r\n25886a26249,26250\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE:NtermProteinFull\r\n25932a26297,26298\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE:NtermProteinFull\r\n26145a26512,26513\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY:NtermProteinFull\r\n26191a26560,26561\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY:NtermProteinFull\r\n26403a26774,26775\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS:NtermProteinFull\r\n26449a26822,26823\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS:NtermProteinFull\r\n26661a27036,27037\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D:NtermProteinFull\r\n26707a27084,27085\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D:NtermProteinFull\r\n26919a27298,27299\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE:NtermProteinFull\r\n26965a27346,27347\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE:NtermProteinFull\r\n27177a27560,27561\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:NtermProteinFull\r\n27223a27608,27609\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:NtermProteinFull\r\n27435a27822,27823\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU:NtermProteinFull\r\n27481a27870,27871\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU:NtermProteinFull\r\n27693a28084,28085\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:NtermProteinFull\r\n27739a28132,28133\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:NtermProteinFull\r\n27931a28326,28327\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:NtermProteinFull\r\n27977a28374,28375\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:NtermProteinFull\r\n28199a28598,28599\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO:NtermProteinFull\r\n28245a28646,28647\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO:NtermProteinFull\r\n28457a28860,28861\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN:NtermProteinFull\r\n28503a28908,28909\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN:NtermProteinFull\r\n28715a29122,29123\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG:NtermProteinFull\r\n28761a29170,29171\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG:NtermProteinFull\r\n28973a29384,29385\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER:NtermProteinFull\r\n29019a29432,29433\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER:NtermProteinFull\r\n29231a29646,29647\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR:NtermProteinFull\r\n29277a29694,29695\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR:NtermProteinFull\r\n29489a29908,29909\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinFull\r\n29535a29956,29957\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinFull\r\n29747a30170,30171\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP:NtermProteinFull\r\n29793a30218,30219\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP:NtermProteinFull\r\n30005a30432,30433\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR:NtermProteinFull\r\n30051a30480,30481\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR:NtermProteinFull\r\n30188a30619\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n30211a30643\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n30312a30745\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n30335a30769\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n30436a30871\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n30459a30895\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n30560a30997\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n30583a31021\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n30684a31123\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n30707a31147\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n30808a31249\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n30831a31273\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n30932a31375\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n30955a31399\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n31056a31501\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n31079a31525\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n31180a31627\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n31203a31651\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n31304a31753\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n31327a31777\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n31428a31879\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n31451a31903\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n31552a32005\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n31575a32029\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n31676a32131\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n31699a32155\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n31800a32257\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n31823a32281\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n31924a32383\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n31947a32407\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n32048a32509\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n32071a32533\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n32172a32635\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n32195a32659\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n32296a32761\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n32319a32785\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n32420a32887\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n32443a32911\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n32544a33013\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n32567a33037\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n32668a33139\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n32691a33163\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n34166a34639,34640\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA:CtermProteinFull\r\n34212a34687,34688\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:CtermProteinFull\r\n34421a34898,34899\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS:CtermProteinFull\r\n34467a34946,34947\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS:CtermProteinFull\r\n34676a35157,35158\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP:CtermProteinFull\r\n34722a35205,35206\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP:CtermProteinFull\r\n34931a35416,35417\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU:CtermProteinFull\r\n34977a35464,35465\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU:CtermProteinFull\r\n35186a35675,35676\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE:CtermProteinFull\r\n35232a35723,35724\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE:CtermProteinFull\r\n35425a35918,35919\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY:CtermProteinFull\r\n35471a35966,35967\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY:CtermProteinFull\r\n35680a36177,36178\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS:CtermProteinFull\r\n35726a36225,36226\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS:CtermProteinFull\r\n35935a36436,36437\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D:CtermProteinFull\r\n35981a36484,36485\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D:CtermProteinFull\r\n36190a36695,36696\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE:CtermProteinFull\r\n36236a36743,36744\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE:CtermProteinFull\r\n36445a36954,36955\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:CtermProteinFull\r\n36491a37002,37003\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:CtermProteinFull\r\n36700a37213,37214\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU:CtermProteinFull\r\n36746a37261,37262\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU:CtermProteinFull\r\n36955a37472,37473\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:CtermProteinFull\r\n37001a37520,37521\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:CtermProteinFull\r\n37210a37731,37732\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:CtermProteinFull\r\n37256a37779,37780\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:CtermProteinFull\r\n37465a37990,37991\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO:CtermProteinFull\r\n37511a38038,38039\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO:CtermProteinFull\r\n37720a38249,38250\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN:CtermProteinFull\r\n37766a38297,38298\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN:CtermProteinFull\r\n37975a38508,38509\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG:CtermProteinFull\r\n38021a38556,38557\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG:CtermProteinFull\r\n38230a38767,38768\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER:CtermProteinFull\r\n38276a38815,38816\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER:CtermProteinFull\r\n38485a39026,39027\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR:CtermProteinFull\r\n38531a39074,39075\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR:CtermProteinFull\r\n38740a39285,39286\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:CtermProteinFull\r\n38786a39333,39334\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:CtermProteinFull\r\n38995a39544,39545\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP:CtermProteinFull\r\n39041a39592,39593\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP:CtermProteinFull\r\n39250a39803,39804\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR:CtermProteinFull\r\n39296a39851,39852\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR:CtermProteinFull\r\n",
"state": "failed"
},
"ddG_scan": {
"log": "",
"state": "passed"
},
"ddG_sym": {
"log": "",
"state": "passed"
},
"dehydro_aa_patch": {
"log": "Brief Diff:\ndiff: /home/benchmark/working_dir/main:62088/dehydro_aa_patch: No such file or directory\r\n",
"state": "failed"
},
"density_denovo": {
"log": "",
"state": "passed"
},
"density_refine": {
"log": "",
"state": "passed"
},
"density_refine_symm": {
"log": "",
"state": "passed"
},
"density_tools": {
"log": "",
"state": "passed"
},
"design_glycans": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/design_glycans/info.log and /home/benchmark/working_dir/commits:20348/design_glycans/info.log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/design_glycans/info.log /home/benchmark/working_dir/commits:20348/design_glycans/info.log\r\n619a620\r\n> core.pack.palette.PackerPalette: Adding ALA:C-conjugated at position 2.\r\n",
"state": "failed"
},
"design_w_custom_palette-CAAs": {
"log": "",
"state": "passed"
},
"design_w_custom_palette-NCAAs": {
"log": "",
"state": "passed"
},
"design_w_custom_palette-RNA": {
"log": "",
"state": "passed"
},
"dgdp_aio": {
"log": "",
"state": "passed"
},
"dgdp_script": {
"log": "",
"state": "passed"
},
"dihedral_constraint_generator": {
"log": "",
"state": "passed"
},
"discontinuous_sewing_hasher": {
"log": "",
"state": "passed"
},
"distances": {
"log": "",
"state": "passed"
},
"disulfidize_beta_cys": {
"log": "",
"state": "passed"
},
"dna_interface_design": {
"log": "",
"state": "passed"
},
"dock_glycans": {
"log": "",
"state": "passed"
},
"dock_with_hotspot_place_simultaneously": {
"log": "",
"state": "passed"
},
"docking_distance_constraints": {
"log": "",
"state": "passed"
},
"docking_ensemble": {
"log": "",
"state": "passed"
},
"docking_ensemble_prepack": {
"log": "",
"state": "passed"
},
"docking_full_protocol": {
"log": "",
"state": "passed"
},
"docking_local_refine": {
"log": "",
"state": "passed"
},
"docking_local_refine_min": {
"log": "",
"state": "passed"
},
"docking_low_res": {
"log": "",
"state": "passed"
},
"docking_prepack": {
"log": "",
"state": "passed"
},
"docking_site_constraints": {
"log": "",
"state": "passed"
},
"doug_dock_design_min_mod2_cal_cal": {
"log": "",
"state": "passed"
},
"drrafter_error_estimation": {
"log": "",
"state": "passed"
},
"drrafter_run": {
"log": "",
"state": "passed"
},
"drrafter_setup": {
"log": "",
"state": "passed"
},
"drrafter_setup_build_missing": {
"log": "",
"state": "passed"
},
"drrafter_setup_protein_dock": {
"log": "",
"state": "passed"
},
"drrafter_setup_real_test_H": {
"log": "",
"state": "passed"
},
"drrafter_setup_real_test_H_no_init": {
"log": "",
"state": "passed"
},
"drrafter_setup_ribosome_test": {
"log": "",
"state": "passed"
},
"drrafter_setup_simple": {
"log": "",
"state": "passed"
},
"duplicate_header_guards": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa_bin_analysis": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa_dihedral": {
"log": "",
"state": "passed"
},
"energy_based_clustering_alpha_aa_scorefile": {
"log": "",
"state": "passed"
},
"entropy_correction": {
"log": "",
"state": "passed"
},
"enumerative_sampling": {
"log": "",
"state": "passed"
},
"enzdes": {
"log": "",
"state": "passed"
},
"enzscore_filter_dimetal": {
"log": "",
"state": "passed"
},
"enzscore_filter_dimetal_sym": {
"log": "",
"state": "passed"
},
"enzscore_filter_ligand": {
"log": "",
"state": "passed"
},
"enzscore_filter_metal": {
"log": "",
"state": "passed"
},
"enzscore_filter_metal_sym": {
"log": "",
"state": "passed"
},
"erraser_minimize": {
"log": "",
"state": "passed"
},
"esm_model_perplexity": {
"log": "",
"state": "passed"
},
"evolution": {
"log": "",
"state": "passed"
},
"exclusively_shared_jumps": {
"log": "",
"state": "passed"
},
"explicit_membrane": {
"log": "",
"state": "passed"
},
"extract_atomtree_diffs": {
"log": "",
"state": "passed"
},
"extract_pdbs": {
"log": "",
"state": "passed"
},
"farfar_mrna": {
"log": "",
"state": "passed"
},
"farnesyl": {
"log": "",
"state": "passed"
},
"fast_relax": {
"log": "",
"state": "passed"
},
"fast_relax_scripts": {
"log": "",
"state": "passed"
},
"favor_coupling_tensor": {
"log": "",
"state": "passed"
},
"favor_native_residue": {
"log": "",
"state": "passed"
},
"features": {
"log": "",
"state": "passed"
},
"features_database_schema": {
"log": "",
"state": "passed"
},
"features_parallel": {
"log": "",
"state": "passed"
},
"features_pdb": {
"log": "",
"state": "passed"
},
"features_pdb_mpi": {
"log": "",
"state": "passed"
},
"features_postgres": {
"log": "",
"state": "passed"
},
"features_scientific_benchmark": {
"log": "",
"state": "passed"
},
"fiber_diffraction": {
"log": "",
"state": "passed"
},
"fiber_diffraction_fad": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/fiber_diffraction_fad/log and /home/benchmark/working_dir/commits:20348/fiber_diffraction_fad/log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/fiber_diffraction_fad/log /home/benchmark/working_dir/commits:20348/fiber_diffraction_fad/log\r\n7555a7556\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/branching/C-linked_conjugation.txt\r\n7578a7580\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/Nterm2_Oxobutrylation.txt\r\n17457a17460,17461\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA:NtermProteinFull\r\n17503a17508,17509\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:NtermProteinFull\r\n17715a17722,17723\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS:NtermProteinFull\r\n17761a17770,17771\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS:NtermProteinFull\r\n17973a17984,17985\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP:NtermProteinFull\r\n18019a18032,18033\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP:NtermProteinFull\r\n18231a18246,18247\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU:NtermProteinFull\r\n18277a18294,18295\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU:NtermProteinFull\r\n18489a18508,18509\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE:NtermProteinFull\r\n18535a18556,18557\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE:NtermProteinFull\r\n18748a18771,18772\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY:NtermProteinFull\r\n18794a18819,18820\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY:NtermProteinFull\r\n19006a19033,19034\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS:NtermProteinFull\r\n19052a19081,19082\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS:NtermProteinFull\r\n19264a19295,19296\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D:NtermProteinFull\r\n19310a19343,19344\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D:NtermProteinFull\r\n19522a19557,19558\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE:NtermProteinFull\r\n19568a19605,19606\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE:NtermProteinFull\r\n19780a19819,19820\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:NtermProteinFull\r\n19826a19867,19868\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:NtermProteinFull\r\n20038a20081,20082\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU:NtermProteinFull\r\n20084a20129,20130\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU:NtermProteinFull\r\n20276a20323,20324\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:NtermProteinFull\r\n20322a20371,20372\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:NtermProteinFull\r\n20534a20585,20586\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:NtermProteinFull\r\n20580a20633,20634\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:NtermProteinFull\r\n20802a20857,20858\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO:NtermProteinFull\r\n20848a20905,20906\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO:NtermProteinFull\r\n21060a21119,21120\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN:NtermProteinFull\r\n21106a21167,21168\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN:NtermProteinFull\r\n21318a21381,21382\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG:NtermProteinFull\r\n21364a21429,21430\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG:NtermProteinFull\r\n21576a21643,21644\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER:NtermProteinFull\r\n21622a21691,21692\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER:NtermProteinFull\r\n21834a21905,21906\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR:NtermProteinFull\r\n21880a21953,21954\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR:NtermProteinFull\r\n22092a22167,22168\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinFull\r\n22138a22215,22216\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinFull\r\n22350a22429,22430\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP:NtermProteinFull\r\n22396a22477,22478\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP:NtermProteinFull\r\n22608a22691,22692\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR:NtermProteinFull\r\n22654a22739,22740\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR:NtermProteinFull\r\n22791a22878\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n22814a22902\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n22915a23004\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n22938a23028\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n23039a23130\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n23062a23154\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n23163a23256\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n23186a23280\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n23287a23382\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n23310a23406\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n23411a23508\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n23434a23532\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n23535a23634\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n23558a23658\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n23659a23760\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n23682a23784\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n23783a23886\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n23806a23910\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n23907a24012\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n23930a24036\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n24031a24138\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n24054a24162\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n24155a24264\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n24178a24288\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n24279a24390\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n24302a24414\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n24403a24516\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n24426a24540\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n24527a24642\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n24550a24666\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n24651a24768\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n24674a24792\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n24775a24894\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n24798a24918\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n24899a25020\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n24922a25044\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n25023a25146\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n25046a25170\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n25147a25272\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n25170a25296\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n25271a25398\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n25294a25422\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n25614a25743,25744\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA:CtermProteinFull\r\n25660a25791,25792\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:CtermProteinFull\r\n25869a26002,26003\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS:CtermProteinFull\r\n25915a26050,26051\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS:CtermProteinFull\r\n26124a26261,26262\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP:CtermProteinFull\r\n26170a26309,26310\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP:CtermProteinFull\r\n26379a26520,26521\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU:CtermProteinFull\r\n26425a26568,26569\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU:CtermProteinFull\r\n26634a26779,26780\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE:CtermProteinFull\r\n26680a26827,26828\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE:CtermProteinFull\r\n26873a27022,27023\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY:CtermProteinFull\r\n26919a27070,27071\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY:CtermProteinFull\r\n27128a27281,27282\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS:CtermProteinFull\r\n27174a27329,27330\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS:CtermProteinFull\r\n27383a27540,27541\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D:CtermProteinFull\r\n27429a27588,27589\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D:CtermProteinFull\r\n27638a27799,27800\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE:CtermProteinFull\r\n27684a27847,27848\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE:CtermProteinFull\r\n27893a28058,28059\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:CtermProteinFull\r\n27939a28106,28107\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:CtermProteinFull\r\n28148a28317,28318\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU:CtermProteinFull\r\n28194a28365,28366\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU:CtermProteinFull\r\n28403a28576,28577\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:CtermProteinFull\r\n28449a28624,28625\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:CtermProteinFull\r\n28658a28835,28836\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:CtermProteinFull\r\n28704a28883,28884\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:CtermProteinFull\r\n28913a29094,29095\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO:CtermProteinFull\r\n28959a29142,29143\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO:CtermProteinFull\r\n29168a29353,29354\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN:CtermProteinFull\r\n29214a29401,29402\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN:CtermProteinFull\r\n29423a29612,29613\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG:CtermProteinFull\r\n29469a29660,29661\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG:CtermProteinFull\r\n29678a29871,29872\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER:CtermProteinFull\r\n29724a29919,29920\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER:CtermProteinFull\r\n29933a30130,30131\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR:CtermProteinFull\r\n29979a30178,30179\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR:CtermProteinFull\r\n30188a30389,30390\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:CtermProteinFull\r\n30234a30437,30438\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:CtermProteinFull\r\n30443a30648,30649\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP:CtermProteinFull\r\n30489a30696,30697\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP:CtermProteinFull\r\n30698a30907,30908\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR:CtermProteinFull\r\n30744a30955,30956\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR:CtermProteinFull\r\n",
"state": "failed"
},
"fit_helixparams": {
"log": "",
"state": "passed"
},
"fit_helixparams_a3b": {
"log": "",
"state": "passed"
},
"fit_helixparams_rms": {
"log": "",
"state": "passed"
},
"fix_alignment_to_match_pdb": {
"log": "",
"state": "passed"
},
"fixbb": {
"log": "",
"state": "passed"
},
"flexpepdock": {
"log": "",
"state": "passed"
},
"flexpepdock_abinitio": {
"log": "",
"state": "passed"
},
"fold_and_dock": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/fold_and_dock/log and /home/benchmark/working_dir/commits:20348/fold_and_dock/log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/fold_and_dock/log /home/benchmark/working_dir/commits:20348/fold_and_dock/log\r\n7308a7309\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/branching/C-linked_conjugation.txt\r\n7331a7333\r\n> core.chemical.Patch: Reading patch file: ROSETTA/database/chemical/residue_type_sets/fa_standard/patches/Nterm2_Oxobutrylation.txt\r\n10068a10071,10073\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinMethylated\r\n10137a10143,10145\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinMethylated\r\n10774a10783\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n10797a10807\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n10920a10931\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n10943a10955\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n11066a11079\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n11089a11103\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n11212a11227\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n11235a11251\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n11357a11374\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n11380a11398\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n11503a11522\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n11526a11546\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n11648a11669\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n11671a11693\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n11793a11816\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n11816a11840\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n11939a11964\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n11962a11988\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n12084a12111\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n12107a12135\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n12229a12258\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n12252a12282\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n12375a12406\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n12398a12430\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n12521a12554\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n12544a12578\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n12666a12701\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n12689a12725\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n12812a12849\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n12835a12873\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n12958a12997\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n12981a13021\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n13103a13144\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n13126a13168\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n13248a13291\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n13271a13315\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n13393a13438\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n13416a13462\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n13538a13585\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n13561a13609\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n13683a13732\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n13706a13756\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n13828a13879\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n13851a13903\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n13973a14026\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n13996a14050\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n14118a14173\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n14141a14197\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n14263a14320\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n14286a14344\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n14408a14467\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n14431a14491\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n14554a14615\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n14577a14639\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n14699a14762\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n14722a14786\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n14844a14909\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n14867a14933\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n14989a15056\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n15012a15080\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n15206a15275,15276\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:CtermProteinFull\r\n15252a15323,15324\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:CtermProteinFull\r\n15552a15625,15627\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinMethylated\r\n15621a15697,15699\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinMethylated\r\n15977a16056\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n16000a16080\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n16122a16203\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n16145a16227\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n16267a16350\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n16290a16374\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n16412a16497\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n16435a16521\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n16557a16644\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n16580a16668\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n16702a16791\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n16725a16815\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n16847a16938\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n16870a16962\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n16992a17085\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n17015a17109\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n17137a17232\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n17160a17256\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n17282a17379\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n17305a17403\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n17427a17526\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n17450a17550\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n17572a17673\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n17595a17697\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n17717a17820\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n17740a17844\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n17862a17967\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n17885a17991\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n18007a18114\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n18030a18138\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n18152a18261\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n18175a18285\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n18297a18408\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n18320a18432\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n18442a18555\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n18465a18579\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n18587a18702\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n18610a18726\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n18732a18849\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n18755a18873\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n18877a18996\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n18900a19020\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n19022a19143\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n19045a19167\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n19167a19290\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n19190a19314\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n19312a19437\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n19335a19461\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n19457a19584\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n19480a19608\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n19602a19731\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n19625a19755\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n19747a19878\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n19770a19902\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n19892a20025\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n19915a20049\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n20037a20172\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n20060a20196\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n20182a20319\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n20205a20343\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n20383a20522,20523\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:CtermProteinFull\r\n20429a20570,20571\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:CtermProteinFull\r\n20692a20835,20837\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinMethylated\r\n20761a20907,20909\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinFull\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinMethylated\r\n21117a21266\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n21140a21290\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n21262a21413\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n21285a21437\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n21407a21560\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n21430a21584\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n21552a21707\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n21575a21731\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n21697a21854\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n21720a21878\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n21842a22001\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n21865a22025\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n21987a22148\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n22010a22172\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n22132a22295\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n22155a22319\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n22277a22442\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n22300a22466\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n22422a22589\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n22445a22613\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n22567a22736\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n22590a22760\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n22712a22883\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n22735a22907\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n22857a23030\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n22880a23054\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n23002a23177\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n23025a23201\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n23147a23324\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n23170a23348\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n23292a23471\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n23315a23495\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n23437a23618\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n23460a23642\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n23582a23765\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n23605a23789\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n23727a23912\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n23750a23936\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n23872a24059\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n23895a24083\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n24017a24206\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n24040a24230\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n24162a24353\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n24185a24377\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n24307a24500\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n24330a24524\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n24452a24647\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n24475a24671\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n24597a24794\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n24620a24818\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n24742a24941\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n24765a24965\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n24887a25088\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n24910a25112\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n25032a25235\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n25055a25259\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n25177a25382\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n25200a25406\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n25322a25529\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n25345a25553\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n25523a25732,25733\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:CtermProteinFull\r\n25569a25780,25781\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:CtermProteinFull\r\n33199a33412,33413\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA:NtermProteinFull\r\n33245a33460,33461\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:NtermProteinFull\r\n33457a33674,33675\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS:NtermProteinFull\r\n33503a33722,33723\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS:NtermProteinFull\r\n33715a33936,33937\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP:NtermProteinFull\r\n33761a33984,33985\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP:NtermProteinFull\r\n33973a34198,34199\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU:NtermProteinFull\r\n34019a34246,34247\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU:NtermProteinFull\r\n34231a34460,34461\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE:NtermProteinFull\r\n34277a34508,34509\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE:NtermProteinFull\r\n34490a34723,34724\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY:NtermProteinFull\r\n34536a34771,34772\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY:NtermProteinFull\r\n34748a34985,34986\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS:NtermProteinFull\r\n34794a35033,35034\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS:NtermProteinFull\r\n35006a35247,35248\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D:NtermProteinFull\r\n35052a35295,35296\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D:NtermProteinFull\r\n35264a35509,35510\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE:NtermProteinFull\r\n35310a35557,35558\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE:NtermProteinFull\r\n35522a35771,35772\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:NtermProteinFull\r\n35568a35819,35820\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:NtermProteinFull\r\n35780a36033,36034\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU:NtermProteinFull\r\n35826a36081,36082\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU:NtermProteinFull\r\n36038a36295,36296\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:NtermProteinFull\r\n36084a36343,36344\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:NtermProteinFull\r\n36296a36557,36558\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:NtermProteinFull\r\n36342a36605,36606\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:NtermProteinFull\r\n36564a36829,36830\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO:NtermProteinFull\r\n36610a36877,36878\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO:NtermProteinFull\r\n36822a37091,37092\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN:NtermProteinFull\r\n36868a37139,37140\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN:NtermProteinFull\r\n37080a37353,37354\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG:NtermProteinFull\r\n37126a37401,37402\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG:NtermProteinFull\r\n37338a37615,37616\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER:NtermProteinFull\r\n37384a37663,37664\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER:NtermProteinFull\r\n37596a37877,37878\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR:NtermProteinFull\r\n37642a37925,37926\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR:NtermProteinFull\r\n37834a38119,38120\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:NtermProteinFull\r\n37880a38167,38168\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:NtermProteinFull\r\n38092a38381,38382\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP:NtermProteinFull\r\n38138a38429,38430\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP:NtermProteinFull\r\n38350a38643,38644\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR:NtermProteinFull\r\n38396a38691,38692\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR:NtermProteinFull\r\n38533a38830\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n38556a38854\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n38657a38956\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n38680a38980\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n38781a39082\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n38804a39106\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n38905a39208\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n38928a39232\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n39029a39334\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n39052a39358\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n39153a39460\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n39176a39484\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n39277a39586\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n39300a39610\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n39401a39712\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n39424a39736\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n39525a39838\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n39548a39862\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n39649a39964\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n39672a39988\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n39773a40090\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n39796a40114\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n39897a40216\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n39920a40240\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n40021a40342\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n40044a40366\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n40145a40468\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n40168a40492\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n40269a40594\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n40292a40618\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n40393a40720\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n40416a40744\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n40517a40846\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n40540a40870\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n40641a40972\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n40664a40996\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n40765a41098\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n40788a41122\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n40889a41224\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n40912a41248\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n41013a41350\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n41036a41374\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n41818a42157,42158\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ALA:CtermProteinFull\r\n41864a42205,42206\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ALA:CtermProteinFull\r\n42073a42416,42417\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue CYS:CtermProteinFull\r\n42119a42464,42465\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue CYS:CtermProteinFull\r\n42328a42675,42676\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASP:CtermProteinFull\r\n42374a42723,42724\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASP:CtermProteinFull\r\n42583a42934,42935\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLU:CtermProteinFull\r\n42629a42982,42983\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLU:CtermProteinFull\r\n42838a43193,43194\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PHE:CtermProteinFull\r\n42884a43241,43242\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PHE:CtermProteinFull\r\n43093a43452,43453\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLY:CtermProteinFull\r\n43139a43500,43501\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLY:CtermProteinFull\r\n43348a43711,43712\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS:CtermProteinFull\r\n43394a43759,43760\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS:CtermProteinFull\r\n43603a43970,43971\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue HIS_D:CtermProteinFull\r\n43649a44018,44019\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue HIS_D:CtermProteinFull\r\n43858a44229,44230\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ILE:CtermProteinFull\r\n43904a44277,44278\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ILE:CtermProteinFull\r\n44097a44472,44473\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LYS:CtermProteinFull\r\n44143a44520,44521\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LYS:CtermProteinFull\r\n44352a44731,44732\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue LEU:CtermProteinFull\r\n44398a44779,44780\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue LEU:CtermProteinFull\r\n44607a44990,44991\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue MET:CtermProteinFull\r\n44653a45038,45039\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue MET:CtermProteinFull\r\n44862a45249,45250\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ASN:CtermProteinFull\r\n44908a45297,45298\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ASN:CtermProteinFull\r\n45117a45508,45509\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue PRO:CtermProteinFull\r\n45163a45556,45557\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue PRO:CtermProteinFull\r\n45372a45767,45768\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue GLN:CtermProteinFull\r\n45418a45815,45816\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue GLN:CtermProteinFull\r\n45627a46026,46027\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue ARG:CtermProteinFull\r\n45673a46074,46075\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue ARG:CtermProteinFull\r\n45882a46285,46286\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue SER:CtermProteinFull\r\n45928a46333,46334\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue SER:CtermProteinFull\r\n46137a46544,46545\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue THR:CtermProteinFull\r\n46183a46592,46593\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue THR:CtermProteinFull\r\n46392a46803,46804\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue VAL:CtermProteinFull\r\n46438a46851,46852\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue VAL:CtermProteinFull\r\n46647a47062,47063\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TRP:CtermProteinFull\r\n46693a47110,47111\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TRP:CtermProteinFull\r\n46902a47321,47322\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch C-conjugated applies to residue TYR:CtermProteinFull\r\n46948a47369,47370\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR\r\n> core.chemical.ResidueTypeFinder: Checking if patch Nterm2_Oxobutrylation applies to residue TYR:CtermProteinFull\r\n",
"state": "failed"
},
"fold_cst_new": {
"log": "",
"state": "passed"
},
"fold_from_loops": {
"log": "",
"state": "passed"
},
"fragment_picker": {
"log": "",
"state": "passed"
},
"fragmentpicker_integration_demo": {
"log": "",
"state": "passed"
},
"fuzzy": {
"log": "",
"state": "passed"
},
"ga_ligand_dock": {
"log": "",
"state": "passed"
},
"ga_ligand_dock_amino_acid": {
"log": "",
"state": "passed"
},
"ga_ligand_dock_macrocycle": {
"log": "",
"state": "passed"
},
"gen_apo_grids": {
"log": "",
"state": "passed"
},
"gen_lig_grids": {
"log": "",
"state": "passed"
},
"generate_6Dloopclose": {
"log": "",
"state": "passed"
},
"genkic_bin_perturbing": {
"log": "",
"state": "passed"
},
"genkic_bin_sampling": {
"log": "",
"state": "passed"
},
"genkic_bin_setting": {
"log": "",
"state": "passed"
},
"genkic_dihedral_copying": {
"log": "",
"state": "passed"
},
"genkic_lowmemory_mode": {
"log": "",
"state": "passed"
},
"genkic_rama_filter": {
"log": "",
"state": "passed"
},
"genkic_ramaprepro_sampling": {
"log": "",
"state": "passed"
},
"genkic_sugars": {
"log": "",
"state": "passed"
},
"geometric_solvation": {
"log": "",
"state": "passed"
},
"glycan_anomers": {
"log": "",
"state": "passed"
},
"glycan_clash_check": {
"log": "",
"state": "passed"
},
"glycan_refinment": {
"log": "",
"state": "passed"
},
"glycan_relax": {
"log": "",
"state": "passed"
},
"glycan_sequon_scanner": {
"log": "",
"state": "passed"
},
"glycan_tree_relax": {
"log": "",
"state": "passed"
},
"glycomutagenesis": {
"log": "",
"state": "passed"
},
"glycopeptidedocking": {
"log": "",
"state": "passed"
},
"glycopeptidedocking_diglyco_long": {
"log": "",
"state": "passed"
},
"glycosylation": {
"log": "",
"state": "passed"
},
"grid_scores_features": {
"log": "",
"state": "passed"
},
"hbnet": {
"log": "",
"state": "passed"
},
"hbnet_asymm": {
"log": "",
"state": "passed"
},
"hbnet_energy": {
"log": "",
"state": "passed"
},
"hbnet_energy_rosettascripts_linear": {
"log": "",
"state": "passed"
},
"hbnet_energy_symm": {
"log": "",
"state": "passed"
},
"hbnet_use_input_rot": {
"log": "",
"state": "passed"
},
"hbonds": {
"log": "",
"state": "passed"
},
"hbonds_sp2": {
"log": "",
"state": "passed"
},
"hbondstoresidue_selector": {
"log": "",
"state": "passed"
},
"hbs_design": {
"log": "",
"state": "passed"
},
"header_using_check": {
"log": "",
"state": "passed"
},
"helical_bundle": {
"log": "",
"state": "passed"
},
"helical_bundle_nonideal": {
"log": "",
"state": "passed"
},
"helical_bundle_predict": {
"log": "",
"state": "passed"
},
"helical_bundle_predict_psipred": {
"log": "",
"state": "passed"
},
"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": "",
"state": "passed"
},
"hierarchical_clustering": {
"log": "",
"state": "passed"
},
"homodimer_fnd_ref2015_memb": {
"log": "",
"state": "passed"
},
"hotspot_graft": {
"log": "",
"state": "passed"
},
"hotspot_hashing": {
"log": "",
"state": "passed"
},
"hotspot_stub_constraints": {
"log": "",
"state": "passed"
},
"hshash_utils": {
"log": "",
"state": "passed"
},
"hts_io": {
"log": "",
"state": "passed"
},
"hybridization": {
"log": "",
"state": "passed"
},
"hydrate": {
"log": "",
"state": "passed"
},
"hydrate_relax": {
"log": "",
"state": "passed"
},
"identify_cdr_clusters": {
"log": "",
"state": "passed"
},
"ig_dump": {
"log": "",
"state": "passed"
},
"include_cc_check": {
"log": "",
"state": "passed"
},
"interaction_graph_summary_metric": {
"log": "",
"state": "passed"
},
"interface_energy": {
"log": "",
"state": "passed"
},
"inv_kin_lig_loop_design": {
"log": "",
"state": "passed"
},
"inverse_rotamer_remodel": {
"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": "",
"state": "passed"
},
"jd2test_mmCIFin_PDBout": {
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"mm_params": {
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"mmtfIO_score_test": {
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"molfile_to_params": {
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"mp_loadtime": {
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"mp_score_jd2": {
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"state": "passed"
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"mp_span_from_pdb": {
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"mp_symmetry_load": {
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"mp_transform_optimize": {
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"mp_vis_emb": {
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"mpi_multistate_design": {
"log": "",
"state": "passed"
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"mpi_simple_cycpep_predict": {
"log": "",
"state": "passed"
},
"mpi_simple_cycpep_predict_4level": {
"log": "",
"state": "passed"
},
"mpi_simple_cycpep_predict_computing_pnear_to_all": {
"log": "",
"state": "passed"
},
"mpil_find_pore_ahelical": {
"log": "",
"state": "passed"
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"mpil_find_pore_bbarrel": {
"log": "",
"state": "passed"
},
"mpil_load_implicit_lipids": {
"log": "",
"state": "passed"
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"mr_protocols": {
"log": "",
"state": "passed"
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"multistage_rosetta_scripts": {
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"state": "passed"
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"multistage_rosetta_scripts_clustering": {
"log": "",
"state": "passed"
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"multithreaded_fastdesign": {
"log": "",
"state": "passed"
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"multithreaded_fixbb": {
"log": "",
"state": "passed"
},
"multithreaded_interaction_graph_accuracy": {
"log": "",
"state": "passed"
},
"multithreaded_interaction_graph_accuracy_symm": {
"log": "",
"state": "passed"
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"multithreaded_packrotamersmover": {
"log": "",
"state": "passed"
},
"mutate": {
"log": "",
"state": "passed"
},
"ncaa_fixbb": {
"log": "",
"state": "passed"
},
"ncbb_packer_palette": {
"log": "",
"state": "passed"
},
"netcharge_design": {
"log": "",
"state": "passed"
},
"netcharge_design_symm": {
"log": "",
"state": "passed"
},
"next_generation_KIC": {
"log": "",
"state": "passed"
},
"noe_assignment": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/noe_assignment/assign_cycle1.cst and /home/benchmark/working_dir/commits:20348/noe_assignment/assign_cycle1.cst differ\r\nFiles /home/benchmark/working_dir/main:62088/noe_assignment/assign_cycle1.cst.centroid and /home/benchmark/working_dir/commits:20348/noe_assignment/assign_cycle1.cst.centroid differ\r\nFiles /home/benchmark/working_dir/main:62088/noe_assignment/log_cycle_2 and /home/benchmark/working_dir/commits:20348/noe_assignment/log_cycle_2 differ\r\nFiles /home/benchmark/working_dir/main:62088/noe_assignment/peaks_cycle1.dat and /home/benchmark/working_dir/commits:20348/noe_assignment/peaks_cycle1.dat differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/noe_assignment/assign_cycle1.cst /home/benchmark/working_dir/commits:20348/noe_assignment/assign_cycle1.cst\r\n1,5c1\r\n< AmbiguousNMRConstraint 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2.96 automatic NOE Peak 55 ali Volume: 12150000\r\n< AmbiguousNMRDistance 1HB 4 QG2 12 BOUNDED 1.5 2.95 2.96 automatic NOE Peak 56 ali Volume: 38830000\r\n< AmbiguousNMRDistance QG2 5 H 13 BOUNDED 1.5 3.47 2.96 automatic NOE Peak 118 ali Volume: 14660000\r\n< AmbiguousNMRDistance QG2 5 QD 24 BOUNDED 1.5 3.08 2.96 automatic NOE Peak 120 ali Volume: 60700000\r\n< AmbiguousNMRDistance QG2 5 QE 24 BOUNDED 1.5 3.14 2.96 automatic NOE Peak 122 ali Volume: 54070000\r\n< AmbiguousNMRDistance QG2 5 1HB 24 BOUNDED 1.5 3.88 2.96 automatic NOE Peak 129 ali Volume: 7540000\r\n< AmbiguousNMRDistance QG2 5 HA 24 BOUNDED 1.5 4.17 2.96 automatic NOE Peak 130 ali Volume: 4890000\r\n< AmbiguousNMRDistance 2HB 6 H 10 BOUNDED 1.5 3.21 2.96 automatic NOE Peak 60 n Volume: 14320000\r\n< AmbiguousNMRDistance QD 6 QD1 12 BOUNDED 1.5 3.78 2.96 automatic NOE Peak 8 ali Volume: 17760000\r\n< AmbiguousNMRDistance QE 6 QD1 12 BOUNDED 1.5 3.08 2.96 automatic NOE Peak 11 ali Volume: 57650000\r\n< AmbiguousNMRDistance 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AmbiguousNMRDistance QG 13 QE 24 BOUNDED 1.5 5.5 1 VC 0.991\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.42 2.96 automatic NOE Peak 39 aro Volume: 57370\r\n< AmbiguousNMRDistance QG 13 QD 24 BOUNDED 1.5 5.5 1 VC 0.11\r\n< AmbiguousNMRDistance QG 13 QE 24 BOUNDED 1.5 5.5 1 VC 0.89\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.04 2.96 automatic NOE Peak 58 aro Volume: 117600\r\n< AmbiguousNMRDistance QB 13 QD 24 BOUNDED 1.5 5.5 1 VC 0.239\r\n< AmbiguousNMRDistance QB 13 QE 24 BOUNDED 1.5 5.5 1 VC 0.76\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRDistance H 20 H 23 BOUNDED 1.5 2.95 2.96 automatic NOE Peak 132 n Volume: 23860000\r\n< AmbiguousNMRDistance H 20 2HB 23 BOUNDED 1.5 2.44 2.96 automatic NOE Peak 133 n Volume: 74600000\r\n< AmbiguousNMRDistance QB 21 H 23 BOUNDED 1.5 3.88 2.96 automatic NOE Peak 50 ali Volume: 7542000\r\n< AmbiguousNMRDistance QB 21 2HB 24 BOUNDED 1.5 3.33 2.96 automatic NOE Peak 51 ali Volume: 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Peak 55 ali Volume: 12150000\r\n> AmbiguousNMRDistance 2HB 4 QG2 12 BOUNDED 1.5 3.11 2.97 automatic NOE Peak 56 ali Volume: 38830000\r\n> AmbiguousNMRDistance QG2 5 H 13 BOUNDED 1.5 3.66 2.97 automatic NOE Peak 118 ali Volume: 14660000\r\n> AmbiguousNMRDistance QG2 5 QD 24 BOUNDED 1.5 3.24 2.97 automatic NOE Peak 120 ali Volume: 60700000\r\n> AmbiguousNMRDistance QG2 5 QE 24 BOUNDED 1.5 3.3 2.97 automatic NOE Peak 122 ali Volume: 54070000\r\n> AmbiguousNMRDistance QG2 5 2HB 24 BOUNDED 1.5 4.09 2.97 automatic NOE Peak 129 ali Volume: 7540000\r\n> AmbiguousNMRDistance QG2 5 HA 24 BOUNDED 1.5 4.39 2.97 automatic NOE Peak 130 ali Volume: 4890000\r\n> AmbiguousNMRDistance 2HB 6 H 10 BOUNDED 1.5 3.85 2.97 automatic NOE Peak 58 n Volume: 4373000\r\n> AmbiguousNMRDistance QD 6 QD1 12 BOUNDED 1.5 3.98 2.97 automatic NOE Peak 8 ali Volume: 17760000\r\n> AmbiguousNMRDistance QE 6 QD1 12 BOUNDED 1.5 3.25 2.97 automatic NOE Peak 11 ali Volume: 57650000\r\n> AmbiguousNMRDistance QD 6 QG2 12 BOUNDED 1.5 4.58 2.97 automatic NOE Peak 60 ali Volume: 7662000\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.05 2.97 automatic NOE Peak 64 ali Volume: 15470000\r\n> AmbiguousNMRDistance QE 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.965\r\n> AmbiguousNMRDistance HZ 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.0354\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRDistance QD 6 QD1 12 BOUNDED 1.5 3.02 2.97 automatic NOE Peak 73 aro Volume: 58480\r\n> AmbiguousNMRDistance QE 6 2HA 55 BOUNDED 1.5 3.16 2.97 automatic NOE Peak 61 aro Volume: 44560\r\n> AmbiguousNMRDistance H 7 H 10 BOUNDED 1.5 3.03 2.97 automatic NOE Peak 59 n Volume: 18460000\r\n> AmbiguousNMRDistance HB 7 H 10 BOUNDED 1.5 3.72 2.97 automatic NOE Peak 64 n Volume: 5412000\r\n> AmbiguousNMRDistance HA 7 H 10 BOUNDED 1.5 3.91 2.97 automatic NOE Peak 72 n Volume: 3991000\r\n> AmbiguousNMRDistance H 7 QB 11 BOUNDED 1.5 3.41 2.97 automatic NOE Peak 94 n Volume: 18330000\r\n> AmbiguousNMRDistance H 7 QG 13 BOUNDED 1.5 3.88 2.97 automatic NOE Peak 105 n Volume: 8414000\r\n> AmbiguousNMRDistance QG2 7 HZ 24 BOUNDED 1.5 2.53 2.97 automatic NOE Peak 34 aro Volume: 83240\r\n> AmbiguousNMRDistance 2HD 8 H 10 BOUNDED 1.5 3.83 2.97 automatic NOE Peak 71 n Volume: 4546000\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.41 2.97 automatic NOE Peak 107 n Volume: 9120000\r\n> AmbiguousNMRDistance HA 8 1HE2 57 BOUNDED 1.5 5.5 1 VC 0.983\r\n> AmbiguousNMRDistance 1HD 8 1HE2 57 BOUNDED 1.5 5.5 1 VC 0.0175\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.03 2.97 automatic NOE Peak 116 n Volume: 18450000\r\n> AmbiguousNMRDistance HA 8 2HE2 57 BOUNDED 1.5 5.5 1 VC 0.992\r\n> AmbiguousNMRDistance 1HD 8 2HE2 57 BOUNDED 1.5 5.5 1 VC 0.00804\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.35 2.97 automatic NOE Peak 36 aro Volume: 62290\r\n> AmbiguousNMRDistance QG 13 QD 24 BOUNDED 1.5 5.5 1 VC 0.0105\r\n> AmbiguousNMRDistance QG 13 QE 24 BOUNDED 1.5 5.5 1 VC 0.989\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.4 2.97 automatic NOE Peak 39 aro Volume: 57370\r\n> AmbiguousNMRDistance QG 13 QD 24 BOUNDED 1.5 5.5 1 VC 0.132\r\n> AmbiguousNMRDistance QG 13 QE 24 BOUNDED 1.5 5.5 1 VC 0.867\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.02 2.97 automatic NOE Peak 58 aro Volume: 117600\r\n> AmbiguousNMRDistance QB 13 QD 24 BOUNDED 1.5 5.5 1 VC 0.271\r\n> AmbiguousNMRDistance QB 13 QE 24 BOUNDED 1.5 5.5 1 VC 0.728\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRDistance H 20 H 23 BOUNDED 1.5 2.9 2.97 automatic NOE Peak 132 n Volume: 23860000\r\n> AmbiguousNMRDistance H 20 1HB 23 BOUNDED 1.5 2.4 2.97 automatic NOE Peak 133 n Volume: 74600000\r\n> AmbiguousNMRDistance QB 21 H 23 BOUNDED 1.5 4.09 2.97 automatic NOE Peak 50 ali Volume: 7542000\r\n> AmbiguousNMRDistance QB 21 1HB 24 BOUNDED 1.5 3.51 2.97 automatic NOE Peak 51 ali Volume: 18830000\r\n> AmbiguousNMRDistance QB 21 HA 39 BOUNDED 1.5 3.66 2.97 automatic NOE Peak 34 ali Volume: 14600000\r\n> AmbiguousNMRDistance QB 21 QB 39 BOUNDED 1.5 2.43 2.97 automatic NOE Peak 46 ali Volume: 172500000\r\n> AmbiguousNMRDistance QB 21 H 49 BOUNDED 1.5 4.3 2.97 automatic NOE Peak 52 ali Volume: 5559000\r\n> AmbiguousNMRDistance QB 21 1HB 50 BOUNDED 1.5 3.26 2.97 automatic NOE Peak 36 ali Volume: 29130000\r\n> AmbiguousNMRDistance QB 21 H 50 BOUNDED 1.5 3.42 2.97 automatic NOE Peak 41 ali Volume: 22180000\r\n> AmbiguousNMRDistance QB 21 QD 50 BOUNDED 1.5 2.48 2.97 automatic NOE Peak 86 aro Volume: 189600\r\n> AmbiguousNMRDistance H 21 QD 50 BOUNDED 1.5 3.04 2.97 automatic NOE Peak 95 aro Volume: 55460\r\n> AmbiguousNMRDistance QD1 22 QE 26 BOUNDED 1.5 2.1 2.97 automatic NOE Peak 8 aro Volume: 512600\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.95 2.97 automatic NOE Peak 37 aro Volume: 67090\r\n> AmbiguousNMRDistance QD 24 QD2 28 BOUNDED 1.5 5.5 1 VC 0.0495\r\n> AmbiguousNMRDistance QE 24 QD2 28 BOUNDED 1.5 5.5 1 VC 0.951\r\n76c74\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.94 2.96 automatic NOE Peak 35 aro Volume: 70870\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.92 2.97 automatic NOE Peak 35 aro Volume: 70870\r\n80c78\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.93 2.96 automatic NOE Peak 46 aro Volume: 72430\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.91 2.97 automatic NOE Peak 46 aro Volume: 72430\r\n84c82\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.67 2.96 automatic NOE Peak 47 aro Volume: 128700\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.65 2.97 automatic NOE Peak 47 aro Volume: 128700\r\n88c86\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.57 2.96 automatic NOE Peak 41 aro Volume: 161300\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.55 2.97 automatic NOE Peak 41 aro Volume: 161300\r\n92c90\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.4 2.96 automatic NOE Peak 45 aro Volume: 244500\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.38 2.97 automatic NOE Peak 45 aro Volume: 244500\r\n96,122c94,121\r\n< AmbiguousNMRDistance QB 25 H 33 BOUNDED 1.5 3.45 2.96 automatic NOE Peak 86 ali Volume: 15320000\r\n< AmbiguousNMRDistance QB 25 QA 33 BOUNDED 1.5 3.04 2.96 automatic NOE Peak 90 ali Volume: 65140000\r\n< AmbiguousNMRDistance 1HB 28 H 33 BOUNDED 1.5 4.05 2.96 automatic NOE Peak 38 n Volume: 3552000\r\n< AmbiguousNMRDistance 1HB 36 H 38 BOUNDED 1.5 3.54 2.96 automatic NOE Peak 86 n Volume: 7907000\r\n< AmbiguousNMRDistance 2HB 36 H 38 BOUNDED 1.5 3.05 2.96 automatic NOE Peak 89 n Volume: 19450000\r\n< AmbiguousNMRDistance QD1 37 HA 63 BOUNDED 1.5 2.92 2.96 automatic NOE Peak 23 ali Volume: 41170000\r\n< AmbiguousNMRDistance QG2 37 HA 63 BOUNDED 1.5 3.11 2.96 automatic NOE Peak 107 ali Volume: 28380000\r\n< AmbiguousNMRDistance H 38 H 61 BOUNDED 1.5 2.65 2.96 automatic NOE Peak 75 n Volume: 44820000\r\n< AmbiguousNMRDistance H 38 1HB 61 BOUNDED 1.5 2.63 2.96 automatic NOE Peak 82 n Volume: 47770000\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.78 2.96 automatic NOE Peak 85 n Volume: 34180000\r\n< AmbiguousNMRDistance H 38 2HB 61 BOUNDED 1.5 5.5 1 VC 0.627\r\n< AmbiguousNMRDistance H 38 HG 61 BOUNDED 1.5 5.5 1 VC 0.373\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRDistance QB 39 QG2 46 BOUNDED 1.5 2.33 2.96 automatic NOE Peak 72 ali Volume: 162200000\r\n< AmbiguousNMRDistance HA 40 H 43 BOUNDED 1.5 3.83 2.96 automatic NOE Peak 7 n Volume: 4948000\r\n< AmbiguousNMRDistance 1HG 40 H 43 BOUNDED 1.5 3.67 2.96 automatic NOE Peak 22 n Volume: 6414000\r\n< AmbiguousNMRDistance HA 40 QG2 46 BOUNDED 1.5 3.05 2.96 automatic NOE Peak 70 ali Volume: 31930000\r\n< AmbiguousNMRDistance QG1 41 H 43 BOUNDED 1.5 3.55 2.96 automatic NOE Peak 6 n Volume: 7768000\r\n< AmbiguousNMRDistance HA 41 H 43 BOUNDED 1.5 2.62 2.96 automatic NOE Peak 12 n Volume: 48940000\r\n< AmbiguousNMRDistance QG1 41 QG2 46 BOUNDED 1.5 2.78 2.96 automatic NOE Peak 66 ali Volume: 55900000\r\n< AmbiguousNMRDistance H 41 QG2 46 BOUNDED 1.5 3.11 2.96 automatic NOE Peak 68 ali Volume: 28420000\r\n< AmbiguousNMRDistance QG2 41 QG2 46 BOUNDED 1.5 2.23 2.96 automatic NOE Peak 74 ali Volume: 210400000\r\n< AmbiguousNMRDistance HB 41 QE 50 BOUNDED 1.5 2.84 2.96 automatic NOE Peak 17 aro Volume: 87360\r\n< AmbiguousNMRDistance QG2 41 QE 50 BOUNDED 1.5 2.32 2.96 automatic NOE Peak 18 aro Volume: 295400\r\n< AmbiguousNMRDistance QG2 41 QD 50 BOUNDED 1.5 2.32 2.96 automatic NOE Peak 92 aro Volume: 297200\r\n< AmbiguousNMRDistance QG2 46 2HB 50 BOUNDED 1.5 2.88 2.96 automatic NOE Peak 71 ali Volume: 45400000\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.25 2.96 automatic NOE Peak 77 ali Volume: 43900000\r\n---\r\n> AmbiguousNMRDistance QB 25 H 33 BOUNDED 1.5 3.63 2.97 automatic NOE Peak 86 ali Volume: 15320000\r\n> AmbiguousNMRDistance QB 25 QA 33 BOUNDED 1.5 3.2 2.97 automatic NOE Peak 90 ali Volume: 65140000\r\n> AmbiguousNMRDistance 1HB 28 H 33 BOUNDED 1.5 3.61 2.97 automatic NOE Peak 27 n Volume: 6499000\r\n> AmbiguousNMRDistance 2HB 28 H 33 BOUNDED 1.5 3.99 2.97 automatic NOE Peak 38 n Volume: 3552000\r\n> AmbiguousNMRDistance 2HB 36 H 38 BOUNDED 1.5 3.49 2.97 automatic NOE Peak 86 n Volume: 7907000\r\n> AmbiguousNMRDistance 1HB 36 H 38 BOUNDED 1.5 3.01 2.97 automatic NOE Peak 89 n Volume: 19450000\r\n> AmbiguousNMRDistance QD1 37 HA 63 BOUNDED 1.5 3.08 2.97 automatic NOE Peak 23 ali Volume: 41170000\r\n> AmbiguousNMRDistance QG2 37 HA 63 BOUNDED 1.5 3.28 2.97 automatic NOE Peak 107 ali Volume: 28380000\r\n> AmbiguousNMRDistance H 38 H 61 BOUNDED 1.5 2.62 2.97 automatic NOE Peak 75 n Volume: 44820000\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.74 2.97 automatic NOE Peak 85 n Volume: 34180000\r\n> AmbiguousNMRDistance H 38 1HB 61 BOUNDED 1.5 5.5 1 VC 0.855\r\n> AmbiguousNMRDistance H 38 HG 61 BOUNDED 1.5 5.5 1 VC 0.145\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRDistance QB 39 QG2 46 BOUNDED 1.5 2.45 2.97 automatic NOE Peak 72 ali Volume: 162200000\r\n> AmbiguousNMRDistance HA 40 H 43 BOUNDED 1.5 3.78 2.97 automatic NOE Peak 7 n Volume: 4948000\r\n> AmbiguousNMRDistance 2HG 40 H 43 BOUNDED 1.5 3.62 2.97 automatic NOE Peak 22 n Volume: 6414000\r\n> AmbiguousNMRDistance HA 40 QG2 46 BOUNDED 1.5 3.21 2.97 automatic NOE Peak 70 ali Volume: 31930000\r\n> AmbiguousNMRDistance QG1 41 H 43 BOUNDED 1.5 3.5 2.97 automatic NOE Peak 6 n Volume: 7768000\r\n> AmbiguousNMRDistance HA 41 H 43 BOUNDED 1.5 2.58 2.97 automatic NOE Peak 12 n Volume: 48940000\r\n> AmbiguousNMRDistance QG1 41 QG2 46 BOUNDED 1.5 2.93 2.97 automatic NOE Peak 66 ali Volume: 55900000\r\n> AmbiguousNMRDistance H 41 QG2 46 BOUNDED 1.5 3.28 2.97 automatic NOE Peak 68 ali Volume: 28420000\r\n> AmbiguousNMRDistance QG2 41 QG2 46 BOUNDED 1.5 2.35 2.97 automatic NOE Peak 74 ali Volume: 210400000\r\n> AmbiguousNMRDistance HB 41 QE 50 BOUNDED 1.5 2.82 2.97 automatic NOE Peak 17 aro Volume: 87360\r\n> AmbiguousNMRDistance QG2 41 QE 50 BOUNDED 1.5 2.3 2.97 automatic NOE Peak 18 aro Volume: 295400\r\n> AmbiguousNMRDistance QG2 41 QD 50 BOUNDED 1.5 2.3 2.97 automatic NOE Peak 92 aro Volume: 297200\r\n> AmbiguousNMRDistance QG2 46 1HB 50 BOUNDED 1.5 3.03 2.97 automatic NOE Peak 71 ali Volume: 45400000\r\n> AmbiguousNMRDistance QG2 46 2HB 50 BOUNDED 1.5 2.99 2.97 automatic NOE Peak 76 ali Volume: 49540000\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.42 2.97 automatic NOE Peak 77 ali Volume: 43900000\r\n126,129c125,128\r\n< AmbiguousNMRDistance HB 46 QE 50 BOUNDED 1.5 3.01 2.96 automatic NOE Peak 10 aro Volume: 62320\r\n< AmbiguousNMRDistance QG1 46 QE 50 BOUNDED 1.5 2.39 2.96 automatic NOE Peak 13 aro Volume: 247700\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.26 2.96 automatic NOE Peak 83 aro Volume: 347000\r\n< AmbiguousNMRDistance QG1 46 QD 50 BOUNDED 1.5 5.5 1 VC 0.0522\r\n---\r\n> AmbiguousNMRDistance HB 46 QE 50 BOUNDED 1.5 2.99 2.97 automatic NOE Peak 10 aro Volume: 62320\r\n> AmbiguousNMRDistance QG1 46 QE 50 BOUNDED 1.5 2.37 2.97 automatic NOE Peak 13 aro Volume: 247700\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.24 2.97 automatic NOE Peak 83 aro Volume: 347000\r\n> AmbiguousNMRDistance QG1 46 QD 50 BOUNDED 1.5 5.5 1 VC 0.0519\r\n132,155c131,154\r\n< AmbiguousNMRDistance 2HB 47 H 49 BOUNDED 1.5 2.71 2.96 automatic NOE Peak 50 n Volume: 39160000\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.18 2.96 automatic NOE Peak 51 n Volume: 148500000\r\n< AmbiguousNMRDistance 1HB 47 H 49 BOUNDED 1.5 5.5 1 VC 0.983\r\n< AmbiguousNMRDistance 2HG 47 H 49 BOUNDED 1.5 5.5 1 VC 0.0174\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRDistance QD 50 QD2 52 BOUNDED 1.5 2.11 2.96 automatic NOE Peak 87 aro Volume: 524600\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.23 2.96 automatic NOE Peak 10 n Volume: 13960000\r\n< AmbiguousNMRDistance 2HB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.747\r\n< AmbiguousNMRDistance 2HD 40 H 43 BOUNDED 1.5 5.5 1 VC 0.246\r\n< AmbiguousNMRDistance H 43 QB 45 BOUNDED 1.5 5.5 1 VC 0.00635\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.84 2.96 automatic NOE Peak 17 n Volume: 29640000\r\n< AmbiguousNMRDistance 1HB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.469\r\n< AmbiguousNMRDistance 2HG 40 H 43 BOUNDED 1.5 5.5 1 VC 0.439\r\n< AmbiguousNMRDistance HB 41 H 43 BOUNDED 1.5 5.5 1 VC 0.0921\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.65 2.96 automatic NOE Peak 24 n Volume: 6588000\r\n< AmbiguousNMRDistance HA 25 H 33 BOUNDED 1.5 5.5 1 VC 0.0516\r\n< AmbiguousNMRDistance 1HB 30 H 33 BOUNDED 1.5 5.5 1 VC 0.947\r\n< AmbiguousNMRDistance H 33 2HB 35 BOUNDED 1.5 5.5 1 VC 0.00121\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.24 2.96 automatic NOE Peak 26 n Volume: 13520000\r\n< AmbiguousNMRDistance H 30 H 33 BOUNDED 1.5 5.5 1 VC 0.394\r\n< AmbiguousNMRDistance H 31 H 33 BOUNDED 1.5 5.5 1 VC 0.606\r\n---\r\n> AmbiguousNMRDistance 1HB 47 H 49 BOUNDED 1.5 2.67 2.97 automatic NOE Peak 50 n Volume: 39160000\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.27 2.97 automatic NOE Peak 51 n Volume: 148500000\r\n> AmbiguousNMRDistance 2HB 47 H 49 BOUNDED 1.5 5.5 1 VC 0.419\r\n> AmbiguousNMRDistance 1HG 47 H 49 BOUNDED 1.5 5.5 1 VC 0.581\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRDistance QD 50 QD2 52 BOUNDED 1.5 2.09 2.97 automatic NOE Peak 87 aro Volume: 524600\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.18 2.97 automatic NOE Peak 10 n Volume: 13960000\r\n> AmbiguousNMRDistance 1HB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.45\r\n> AmbiguousNMRDistance 1HD 40 H 43 BOUNDED 1.5 5.5 1 VC 0.541\r\n> AmbiguousNMRDistance H 43 QB 45 BOUNDED 1.5 5.5 1 VC 0.0082\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.8 2.97 automatic NOE Peak 17 n Volume: 29640000\r\n> AmbiguousNMRDistance 2HB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.509\r\n> AmbiguousNMRDistance 1HG 40 H 43 BOUNDED 1.5 5.5 1 VC 0.468\r\n> AmbiguousNMRDistance HB 41 H 43 BOUNDED 1.5 5.5 1 VC 0.0231\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.6 2.97 automatic NOE Peak 24 n Volume: 6588000\r\n> AmbiguousNMRDistance HA 25 H 33 BOUNDED 1.5 5.5 1 VC 0.0578\r\n> AmbiguousNMRDistance 2HB 30 H 33 BOUNDED 1.5 5.5 1 VC 0.938\r\n> AmbiguousNMRDistance H 33 1HB 35 BOUNDED 1.5 5.5 1 VC 0.00389\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.19 2.97 automatic NOE Peak 26 n Volume: 13520000\r\n> AmbiguousNMRDistance H 30 H 33 BOUNDED 1.5 5.5 1 VC 0.353\r\n> AmbiguousNMRDistance H 31 H 33 BOUNDED 1.5 5.5 1 VC 0.647\r\n157c156\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.67 2.96 automatic NOE Peak 40 n Volume: 6370000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.62 2.97 automatic NOE Peak 40 n Volume: 6370000\r\n161,175c160,174\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.86 2.96 automatic NOE Peak 52 n Volume: 28580000\r\n< AmbiguousNMRDistance HB 20 H 49 BOUNDED 1.5 5.5 1 VC 0.0328\r\n< AmbiguousNMRDistance HA 47 H 49 BOUNDED 1.5 5.5 1 VC 0.967\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.38 2.96 automatic NOE Peak 55 n Volume: 10490000\r\n< AmbiguousNMRDistance QB 21 H 49 BOUNDED 1.5 5.5 1 VC 0.991\r\n< AmbiguousNMRDistance 1HB 22 H 49 BOUNDED 1.5 5.5 1 VC 0.00836\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.65 2.96 automatic NOE Peak 84 n Volume: 57260000\r\n< AmbiguousNMRDistance H 38 QD1 48 BOUNDED 1.5 5.5 1 VC 0.565\r\n< AmbiguousNMRDistance H 38 QQD 61 BOUNDED 1.5 5.5 1 VC 0.435\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.33 2.96 automatic NOE Peak 88 n Volume: 11500000\r\n< AmbiguousNMRDistance QB 25 H 38 BOUNDED 1.5 5.5 1 VC 0.123\r\n< AmbiguousNMRDistance H 38 HG 48 BOUNDED 1.5 5.5 1 VC 0.877\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.82 2.97 automatic NOE Peak 52 n Volume: 28580000\r\n> AmbiguousNMRDistance HB 20 H 49 BOUNDED 1.5 5.5 1 VC 0.0303\r\n> AmbiguousNMRDistance HA 47 H 49 BOUNDED 1.5 5.5 1 VC 0.97\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.33 2.97 automatic NOE Peak 55 n Volume: 10490000\r\n> AmbiguousNMRDistance QB 21 H 49 BOUNDED 1.5 5.5 1 VC 0.997\r\n> AmbiguousNMRDistance 2HB 22 H 49 BOUNDED 1.5 5.5 1 VC 0.00267\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.64 2.97 automatic NOE Peak 84 n Volume: 57260000\r\n> AmbiguousNMRDistance H 38 QD1 48 BOUNDED 1.5 5.5 1 VC 0.478\r\n> AmbiguousNMRDistance H 38 QQD 61 BOUNDED 1.5 5.5 1 VC 0.522\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.28 2.97 automatic NOE Peak 88 n Volume: 11500000\r\n> AmbiguousNMRDistance QB 25 H 38 BOUNDED 1.5 5.5 1 VC 0.186\r\n> AmbiguousNMRDistance H 38 HG 48 BOUNDED 1.5 5.5 1 VC 0.814\r\n177c176\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.53 2.96 automatic NOE Peak 90 n Volume: 8126000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.48 2.97 automatic NOE Peak 90 n Volume: 8126000\r\n181,192c180,191\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.62 2.96 automatic NOE Peak 91 n Volume: 7009000\r\n< AmbiguousNMRDistance QG2 5 H 7 BOUNDED 1.5 5.5 1 VC 0.243\r\n< AmbiguousNMRDistance H 7 1HG1 12 BOUNDED 1.5 5.5 1 VC 0.316\r\n< AmbiguousNMRDistance H 7 QG2 12 BOUNDED 1.5 5.5 1 VC 0.441\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.8 2.96 automatic NOE Peak 93 n Volume: 7285000\r\n< AmbiguousNMRDistance HB 5 H 7 BOUNDED 1.5 5.5 1 VC 0.422\r\n< AmbiguousNMRDistance H 7 QG 11 BOUNDED 1.5 5.5 1 VC 0.578\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.62 2.96 automatic NOE Peak 98 n Volume: 48700000\r\n< AmbiguousNMRDistance H 7 H 9 BOUNDED 1.5 5.5 1 VC 0.00719\r\n< AmbiguousNMRDistance H 7 H 11 BOUNDED 1.5 5.5 1 VC 0.993\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.56 2.97 automatic NOE Peak 91 n Volume: 7009000\r\n> AmbiguousNMRDistance QG2 5 H 7 BOUNDED 1.5 5.5 1 VC 0.237\r\n> AmbiguousNMRDistance H 7 2HG1 12 BOUNDED 1.5 5.5 1 VC 0.307\r\n> AmbiguousNMRDistance H 7 QG2 12 BOUNDED 1.5 5.5 1 VC 0.457\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.75 2.97 automatic NOE Peak 93 n Volume: 7285000\r\n> AmbiguousNMRDistance HB 5 H 7 BOUNDED 1.5 5.5 1 VC 0.419\r\n> AmbiguousNMRDistance H 7 QG 11 BOUNDED 1.5 5.5 1 VC 0.581\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.58 2.97 automatic NOE Peak 98 n Volume: 48700000\r\n> AmbiguousNMRDistance H 7 H 9 BOUNDED 1.5 5.5 1 VC 0.00731\r\n> AmbiguousNMRDistance H 7 H 11 BOUNDED 1.5 5.5 1 VC 0.992\r\n194c193\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3 2.96 automatic NOE Peak 104 n Volume: 21580000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.95 2.97 automatic NOE Peak 104 n Volume: 21580000\r\n199,209c198,218\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.81 2.96 automatic NOE Peak 128 n Volume: 5166000\r\n< AmbiguousNMRDistance QG1 3 H 20 BOUNDED 1.5 5.5 1 VC 0.189\r\n< AmbiguousNMRDistance QG2 3 H 20 BOUNDED 1.5 5.5 1 VC 0.222\r\n< AmbiguousNMRDistance H 20 QD1 22 BOUNDED 1.5 5.5 1 VC 0.389\r\n< AmbiguousNMRDistance H 20 QD2 48 BOUNDED 1.5 5.5 1 VC 0.0174\r\n< AmbiguousNMRDistance H 20 QD2 52 BOUNDED 1.5 5.5 1 VC 0.183\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.78 2.96 automatic NOE Peak 4 ali Volume: 11090000\r\n< AmbiguousNMRDistance 2HB 6 QD1 12 BOUNDED 1.5 5.5 1 VC 0.596\r\n< AmbiguousNMRDistance QD1 12 QD 14 BOUNDED 1.5 5.5 1 VC 0.219\r\n< AmbiguousNMRDistance QD1 37 QB 69 BOUNDED 1.5 5.5 1 VC 0.184\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.75 2.97 automatic NOE Peak 128 n Volume: 5166000\r\n> AmbiguousNMRDistance QG1 3 H 20 BOUNDED 1.5 5.5 1 VC 0.187\r\n> AmbiguousNMRDistance QG2 3 H 20 BOUNDED 1.5 5.5 1 VC 0.22\r\n> AmbiguousNMRDistance H 20 QD1 22 BOUNDED 1.5 5.5 1 VC 0.391\r\n> AmbiguousNMRDistance H 20 QD2 48 BOUNDED 1.5 5.5 1 VC 0.0175\r\n> AmbiguousNMRDistance H 20 QD2 52 BOUNDED 1.5 5.5 1 VC 0.184\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.05 2.97 automatic NOE Peak 4 ali Volume: 11090000\r\n> AmbiguousNMRDistance 1HB 6 QD1 12 BOUNDED 1.5 5.5 1 VC 0.44\r\n> AmbiguousNMRDistance QD1 12 QD 14 BOUNDED 1.5 5.5 1 VC 0.322\r\n> AmbiguousNMRDistance QD1 37 2HB 68 BOUNDED 1.5 5.5 1 VC 0.00237\r\n> AmbiguousNMRDistance QD1 37 QB 69 BOUNDED 1.5 5.5 1 VC 0.235\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.19 2.97 automatic NOE Peak 5 ali Volume: 6530000\r\n> AmbiguousNMRDistance H 6 QD1 12 BOUNDED 1.5 5.5 1 VC 0.708\r\n> AmbiguousNMRDistance H 7 QD1 12 BOUNDED 1.5 5.5 1 VC 0.288\r\n> AmbiguousNMRDistance QD1 37 H 40 BOUNDED 1.5 5.5 1 VC 0.00357\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.32 2.97 automatic NOE Peak 6 ali Volume: 5401000\r\n> AmbiguousNMRDistance HA 4 QD1 12 BOUNDED 1.5 5.5 1 VC 0.995\r\n> AmbiguousNMRDistance QD1 12 HA 15 BOUNDED 1.5 5.5 1 VC 0.00494\r\n211c220\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.32 2.96 automatic NOE Peak 9 ali Volume: 3951000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.55 2.97 automatic NOE Peak 9 ali Volume: 3951000\r\n213c222\r\n< AmbiguousNMRDistance HG1 7 QD1 12 BOUNDED 1.5 5.5 1 VC 0.0732\r\n---\r\n> AmbiguousNMRDistance HG1 7 QD1 12 BOUNDED 1.5 5.5 1 VC 0.0733\r\n215,217c224,226\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.12 2.96 automatic NOE Peak 27 ali Volume: 28060000\r\n< AmbiguousNMRDistance QD1 37 2HB 62 BOUNDED 1.5 5.5 1 VC 0.0432\r\n< AmbiguousNMRDistance QD1 37 1HB 63 BOUNDED 1.5 5.5 1 VC 0.957\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.28 2.97 automatic NOE Peak 27 ali Volume: 28060000\r\n> AmbiguousNMRDistance QD1 37 1HB 62 BOUNDED 1.5 5.5 1 VC 0.0519\r\n> AmbiguousNMRDistance QD1 37 2HB 63 BOUNDED 1.5 5.5 1 VC 0.948\r\n219,221c228,230\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.54 2.96 automatic NOE Peak 28 ali Volume: 13100000\r\n< AmbiguousNMRDistance QD1 37 HA 39 BOUNDED 1.5 5.5 1 VC 0.322\r\n< AmbiguousNMRDistance QD1 37 HA 62 BOUNDED 1.5 5.5 1 VC 0.678\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.73 2.97 automatic NOE Peak 28 ali Volume: 13100000\r\n> AmbiguousNMRDistance QD1 37 HA 39 BOUNDED 1.5 5.5 1 VC 0.321\r\n> AmbiguousNMRDistance QD1 37 HA 62 BOUNDED 1.5 5.5 1 VC 0.679\r\n223c232\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.95 2.96 automatic NOE Peak 31 ali Volume: 6783000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.16 2.97 automatic NOE Peak 31 ali Volume: 6783000\r\n225c234\r\n< AmbiguousNMRDistance QB 21 H 53 BOUNDED 1.5 5.5 1 VC 0.0541\r\n---\r\n> AmbiguousNMRDistance QB 21 H 53 BOUNDED 1.5 5.5 1 VC 0.054\r\n227,228c236,237\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.2 2.96 automatic NOE Peak 39 ali Volume: 48330000\r\n< AmbiguousNMRDistance QB 21 QD 24 BOUNDED 1.5 5.5 1 VC 0.0166\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.37 2.97 automatic NOE Peak 39 ali Volume: 48330000\r\n> AmbiguousNMRDistance QB 21 QD 24 BOUNDED 1.5 5.5 1 VC 0.0165\r\n230c239\r\n< AmbiguousNMRDistance QB 21 QE 50 BOUNDED 1.5 5.5 1 VC 0.00419\r\n---\r\n> AmbiguousNMRDistance QB 21 QE 50 BOUNDED 1.5 5.5 1 VC 0.00423\r\n232c241\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.48 2.96 automatic NOE Peak 42 ali Volume: 111800000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.61 2.97 automatic NOE Peak 42 ali Volume: 111800000\r\n234,235c243,244\r\n< AmbiguousNMRDistance QB 21 HG 48 BOUNDED 1.5 5.5 1 VC 0.0321\r\n< AmbiguousNMRDistance QB 21 HB 51 BOUNDED 1.5 5.5 1 VC 0.0057\r\n---\r\n> AmbiguousNMRDistance QB 21 HG 48 BOUNDED 1.5 5.5 1 VC 0.0322\r\n> AmbiguousNMRDistance QB 21 HB 51 BOUNDED 1.5 5.5 1 VC 0.00573\r\n238,247c247,255\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.22 2.96 automatic NOE Peak 43 ali Volume: 23240000\r\n< AmbiguousNMRDistance QB 21 H 24 BOUNDED 1.5 5.5 1 VC 0.181\r\n< AmbiguousNMRDistance QB 21 H 25 BOUNDED 1.5 5.5 1 VC 0.459\r\n< AmbiguousNMRDistance QB 21 H 39 BOUNDED 1.5 5.5 1 VC 0.324\r\n< AmbiguousNMRDistance QB 21 H 46 BOUNDED 1.5 5.5 1 VC 0.0361\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.76 2.96 automatic NOE Peak 47 ali Volume: 58590000\r\n< AmbiguousNMRDistance QB 21 1HB 23 BOUNDED 1.5 5.5 1 VC 0.086\r\n< AmbiguousNMRDistance QB 21 QE 40 BOUNDED 1.5 5.5 1 VC 0.00125\r\n< AmbiguousNMRDistance QB 21 1HB 50 BOUNDED 1.5 5.5 1 VC 0.913\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.39 2.97 automatic NOE Peak 43 ali Volume: 23240000\r\n> AmbiguousNMRDistance QB 21 H 24 BOUNDED 1.5 5.5 1 VC 0.179\r\n> AmbiguousNMRDistance QB 21 H 25 BOUNDED 1.5 5.5 1 VC 0.465\r\n> AmbiguousNMRDistance QB 21 H 39 BOUNDED 1.5 5.5 1 VC 0.32\r\n> AmbiguousNMRDistance QB 21 H 46 BOUNDED 1.5 5.5 1 VC 0.0357\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.91 2.97 automatic NOE Peak 47 ali Volume: 58590000\r\n> AmbiguousNMRDistance QB 21 2HB 23 BOUNDED 1.5 5.5 1 VC 0.00252\r\n> AmbiguousNMRDistance QB 21 2HB 50 BOUNDED 1.5 5.5 1 VC 0.997\r\n249c257\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.68 2.96 automatic NOE Peak 48 ali Volume: 70200000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.82 2.97 automatic NOE Peak 48 ali Volume: 70200000\r\n254,315c262,319\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.92 2.96 automatic NOE Peak 59 ali Volume: 11280000\r\n< AmbiguousNMRDistance 2HB 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.253\r\n< AmbiguousNMRDistance QG2 12 QD 14 BOUNDED 1.5 5.5 1 VC 0.747\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.42 2.96 automatic NOE Peak 62 ali Volume: 16160000\r\n< AmbiguousNMRDistance H 5 QG2 12 BOUNDED 1.5 5.5 1 VC 0.917\r\n< AmbiguousNMRDistance H 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.0829\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.48 2.96 automatic NOE Peak 67 ali Volume: 14400000\r\n< AmbiguousNMRDistance HA 21 QG2 46 BOUNDED 1.5 5.5 1 VC 0.134\r\n< AmbiguousNMRDistance 2HA 38 QG2 46 BOUNDED 1.5 5.5 1 VC 0.104\r\n< AmbiguousNMRDistance HA 42 QG2 46 BOUNDED 1.5 5.5 1 VC 0.048\r\n< AmbiguousNMRDistance QG2 46 HA 50 BOUNDED 1.5 5.5 1 VC 0.714\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.84 2.96 automatic NOE Peak 76 ali Volume: 49540000\r\n< AmbiguousNMRDistance QE 40 QG2 46 BOUNDED 1.5 5.5 1 VC 0.00169\r\n< AmbiguousNMRDistance QG2 46 1HB 50 BOUNDED 1.5 5.5 1 VC 0.998\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.6 2.96 automatic NOE Peak 80 ali Volume: 83610000\r\n< AmbiguousNMRDistance 1HB 40 QG2 46 BOUNDED 1.5 5.5 1 VC 0.00299\r\n< AmbiguousNMRDistance 2HG 40 QG2 46 BOUNDED 1.5 5.5 1 VC 0.00155\r\n< AmbiguousNMRDistance HB 41 QG2 46 BOUNDED 1.5 5.5 1 VC 0.995\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.53 2.96 automatic NOE Peak 84 ali Volume: 13190000\r\n< AmbiguousNMRDistance H 44 QG2 46 BOUNDED 1.5 5.5 1 VC 0.0574\r\n< AmbiguousNMRDistance QG2 46 H 50 BOUNDED 1.5 5.5 1 VC 0.943\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.56 2.96 automatic NOE Peak 85 ali Volume: 12560000\r\n< AmbiguousNMRDistance HA 13 QB 25 BOUNDED 1.5 5.5 1 VC 0.00402\r\n< AmbiguousNMRDistance QB 25 HA 36 BOUNDED 1.5 5.5 1 VC 0.771\r\n< AmbiguousNMRDistance QB 25 HA 37 BOUNDED 1.5 5.5 1 VC 0.191\r\n< AmbiguousNMRDistance QB 25 HA 59 BOUNDED 1.5 5.5 1 VC 0.0335\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.7 2.96 automatic NOE Peak 87 ali Volume: 9947000\r\n< AmbiguousNMRDistance H 23 QB 25 BOUNDED 1.5 5.5 1 VC 0.161\r\n< AmbiguousNMRDistance QB 25 H 36 BOUNDED 1.5 5.5 1 VC 0.839\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.31 2.96 automatic NOE Peak 93 ali Volume: 167100000\r\n< AmbiguousNMRDistance QB 25 QB 39 BOUNDED 1.5 5.5 1 VC 0.025\r\n< AmbiguousNMRDistance QB 25 QG1 60 BOUNDED 1.5 5.5 1 VC 0.26\r\n< AmbiguousNMRDistance QB 25 QG2 60 BOUNDED 1.5 5.5 1 VC 0.715\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.61 2.96 automatic NOE Peak 97 ali Volume: 81940000\r\n< AmbiguousNMRDistance HA 21 QB 25 BOUNDED 1.5 5.5 1 VC 0.0158\r\n< AmbiguousNMRDistance HA 22 QB 25 BOUNDED 1.5 5.5 1 VC 0.932\r\n< AmbiguousNMRDistance HA 24 QB 25 BOUNDED 1.5 5.5 1 VC 0.0518\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.25 2.96 automatic NOE Peak 99 ali Volume: 4343000\r\n< AmbiguousNMRDistance H 6 QB 25 BOUNDED 1.5 5.5 1 VC 0.00472\r\n< AmbiguousNMRDistance QB 25 H 31 BOUNDED 1.5 5.5 1 VC 0.119\r\n< AmbiguousNMRDistance QB 25 H 37 BOUNDED 1.5 5.5 1 VC 0.829\r\n< AmbiguousNMRDistance QB 25 H 40 BOUNDED 1.5 5.5 1 VC 0.0478\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.57 2.96 automatic NOE Peak 101 ali Volume: 88680000\r\n< AmbiguousNMRDistance QG1 5 QB 25 BOUNDED 1.5 5.5 1 VC 0.0103\r\n< AmbiguousNMRDistance QD2 22 QB 25 BOUNDED 1.5 5.5 1 VC 0.585\r\n< AmbiguousNMRDistance QB 25 QD1 28 BOUNDED 1.5 5.5 1 VC 0.377\r\n< AmbiguousNMRDistance QB 25 QD1 37 BOUNDED 1.5 5.5 1 VC 0.0273\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.67 2.96 automatic NOE Peak 112 ali Volume: 70930000\r\n< AmbiguousNMRDistance QG2 37 2HB 62 BOUNDED 1.5 5.5 1 VC 0.0337\r\n< AmbiguousNMRDistance QG2 37 1HB 63 BOUNDED 1.5 5.5 1 VC 0.966\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.17 2.97 automatic NOE Peak 59 ali Volume: 11280000\r\n> AmbiguousNMRDistance 1HB 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.193\r\n> AmbiguousNMRDistance QG2 12 QD 14 BOUNDED 1.5 5.5 1 VC 0.807\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.6 2.97 automatic NOE Peak 62 ali Volume: 16160000\r\n> AmbiguousNMRDistance H 5 QG2 12 BOUNDED 1.5 5.5 1 VC 0.916\r\n> AmbiguousNMRDistance H 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.0836\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.67 2.97 automatic NOE Peak 67 ali Volume: 14400000\r\n> AmbiguousNMRDistance HA 21 QG2 46 BOUNDED 1.5 5.5 1 VC 0.128\r\n> AmbiguousNMRDistance 1HA 38 QG2 46 BOUNDED 1.5 5.5 1 VC 0.166\r\n> AmbiguousNMRDistance HA 42 QG2 46 BOUNDED 1.5 5.5 1 VC 0.0441\r\n> AmbiguousNMRDistance QG2 46 HA 50 BOUNDED 1.5 5.5 1 VC 0.662\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.74 2.97 automatic NOE Peak 80 ali Volume: 83610000\r\n> AmbiguousNMRDistance 2HB 40 QG2 46 BOUNDED 1.5 5.5 1 VC 0.00402\r\n> AmbiguousNMRDistance 1HG 40 QG2 46 BOUNDED 1.5 5.5 1 VC 0.00225\r\n> AmbiguousNMRDistance HB 41 QG2 46 BOUNDED 1.5 5.5 1 VC 0.994\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.72 2.97 automatic NOE Peak 84 ali Volume: 13190000\r\n> AmbiguousNMRDistance H 44 QG2 46 BOUNDED 1.5 5.5 1 VC 0.0577\r\n> AmbiguousNMRDistance QG2 46 H 50 BOUNDED 1.5 5.5 1 VC 0.942\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.76 2.97 automatic NOE Peak 85 ali Volume: 12560000\r\n> AmbiguousNMRDistance HA 13 QB 25 BOUNDED 1.5 5.5 1 VC 0.00451\r\n> AmbiguousNMRDistance QB 25 HA 36 BOUNDED 1.5 5.5 1 VC 0.762\r\n> AmbiguousNMRDistance QB 25 HA 37 BOUNDED 1.5 5.5 1 VC 0.199\r\n> AmbiguousNMRDistance QB 25 HA 59 BOUNDED 1.5 5.5 1 VC 0.0345\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.9 2.97 automatic NOE Peak 87 ali Volume: 9947000\r\n> AmbiguousNMRDistance H 23 QB 25 BOUNDED 1.5 5.5 1 VC 0.171\r\n> AmbiguousNMRDistance QB 25 H 36 BOUNDED 1.5 5.5 1 VC 0.829\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.44 2.97 automatic NOE Peak 93 ali Volume: 167100000\r\n> AmbiguousNMRDistance QB 25 QB 39 BOUNDED 1.5 5.5 1 VC 0.0197\r\n> AmbiguousNMRDistance QB 25 QG1 60 BOUNDED 1.5 5.5 1 VC 0.262\r\n> AmbiguousNMRDistance QB 25 QG2 60 BOUNDED 1.5 5.5 1 VC 0.719\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.75 2.97 automatic NOE Peak 97 ali Volume: 81940000\r\n> AmbiguousNMRDistance HA 21 QB 25 BOUNDED 1.5 5.5 1 VC 0.0157\r\n> AmbiguousNMRDistance HA 22 QB 25 BOUNDED 1.5 5.5 1 VC 0.931\r\n> AmbiguousNMRDistance HA 24 QB 25 BOUNDED 1.5 5.5 1 VC 0.0533\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.48 2.97 automatic NOE Peak 99 ali Volume: 4343000\r\n> AmbiguousNMRDistance H 6 QB 25 BOUNDED 1.5 5.5 1 VC 0.00482\r\n> AmbiguousNMRDistance QB 25 H 31 BOUNDED 1.5 5.5 1 VC 0.121\r\n> AmbiguousNMRDistance QB 25 H 37 BOUNDED 1.5 5.5 1 VC 0.846\r\n> AmbiguousNMRDistance QB 25 H 40 BOUNDED 1.5 5.5 1 VC 0.0278\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.71 2.97 automatic NOE Peak 101 ali Volume: 88680000\r\n> AmbiguousNMRDistance QG1 5 QB 25 BOUNDED 1.5 5.5 1 VC 0.0101\r\n> AmbiguousNMRDistance QD2 22 QB 25 BOUNDED 1.5 5.5 1 VC 0.583\r\n> AmbiguousNMRDistance QB 25 QD1 28 BOUNDED 1.5 5.5 1 VC 0.379\r\n> AmbiguousNMRDistance QB 25 QD1 37 BOUNDED 1.5 5.5 1 VC 0.0274\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.81 2.97 automatic NOE Peak 112 ali Volume: 70930000\r\n> AmbiguousNMRDistance QG2 37 1HB 62 BOUNDED 1.5 5.5 1 VC 0.0299\r\n> AmbiguousNMRDistance QG2 37 2HB 63 BOUNDED 1.5 5.5 1 VC 0.97\r\n317c321\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.25 2.96 automatic NOE Peak 114 ali Volume: 21810000\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.43 2.97 automatic NOE Peak 114 ali Volume: 21810000\r\n321,361c325,364\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.97 2.96 automatic NOE Peak 116 ali Volume: 6582000\r\n< AmbiguousNMRDistance QG2 5 HA 11 BOUNDED 1.5 5.5 1 VC 0.00774\r\n< AmbiguousNMRDistance QG2 5 HA 12 BOUNDED 1.5 5.5 1 VC 0.977\r\n< AmbiguousNMRDistance QG2 5 HA 16 BOUNDED 1.5 5.5 1 VC 0.00299\r\n< AmbiguousNMRDistance QG2 5 HA 23 BOUNDED 1.5 5.5 1 VC 0.0126\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.88 2.96 automatic NOE Peak 117 ali Volume: 7497000\r\n< AmbiguousNMRDistance QG2 5 HA 7 BOUNDED 1.5 5.5 1 VC 0.0736\r\n< AmbiguousNMRDistance QG2 5 HA 14 BOUNDED 1.5 5.5 1 VC 0.926\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.14 2.96 automatic NOE Peak 119 ali Volume: 5096000\r\n< AmbiguousNMRDistance QG2 5 H 14 BOUNDED 1.5 5.5 1 VC 0.394\r\n< AmbiguousNMRDistance QG2 5 H 24 BOUNDED 1.5 5.5 1 VC 0.449\r\n< AmbiguousNMRDistance QG2 5 H 25 BOUNDED 1.5 5.5 1 VC 0.157\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.75 2.96 automatic NOE Peak 127 ali Volume: 116500000\r\n< AmbiguousNMRDistance QG2 5 QB 13 BOUNDED 1.5 5.5 1 VC 0.984\r\n< AmbiguousNMRDistance QG2 5 2HB 14 BOUNDED 1.5 5.5 1 VC 0.0139\r\n< AmbiguousNMRDistance QG2 5 1HB 14 BOUNDED 1.5 5.5 1 VC 0.00134\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.45 2.96 automatic NOE Peak 128 ali Volume: 26630000\r\n< AmbiguousNMRDistance QG2 5 QG 13 BOUNDED 1.5 5.5 1 VC 0.847\r\n< AmbiguousNMRDistance QG2 5 1HB 15 BOUNDED 1.5 5.5 1 VC 0.153\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.73 2.96 automatic NOE Peak 134 ali Volume: 61580000\r\n< AmbiguousNMRDistance QG2 3 QG 13 BOUNDED 1.5 5.5 1 VC 0.00264\r\n< AmbiguousNMRDistance QG2 3 1HB 15 BOUNDED 1.5 5.5 1 VC 0.997\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.63 2.96 automatic NOE Peak 140 ali Volume: 77750000\r\n< AmbiguousNMRDistance QG2 3 1HB 14 BOUNDED 1.5 5.5 1 VC 0.0156\r\n< AmbiguousNMRDistance QG2 3 2HG 14 BOUNDED 1.5 5.5 1 VC 0.0275\r\n< AmbiguousNMRDistance QG2 3 HG 15 BOUNDED 1.5 5.5 1 VC 0.207\r\n< AmbiguousNMRDistance QG2 3 QB 19 BOUNDED 1.5 5.5 1 VC 0.749\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.76 2.96 automatic NOE Peak 142 ali Volume: 58620000\r\n< AmbiguousNMRDistance QG2 3 HA 17 BOUNDED 1.5 5.5 1 VC 0.988\r\n< AmbiguousNMRDistance QG2 3 1HB 54 BOUNDED 1.5 5.5 1 VC 0.0119\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.74 2.96 automatic NOE Peak 145 ali Volume: 18670000\r\n< AmbiguousNMRDistance QG2 3 2HB 16 BOUNDED 1.5 5.5 1 VC 0.00665\r\n< AmbiguousNMRDistance QG2 3 QG 17 BOUNDED 1.5 5.5 1 VC 0.993\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.18 2.97 automatic NOE Peak 116 ali Volume: 6582000\r\n> AmbiguousNMRDistance QG2 5 HA 11 BOUNDED 1.5 5.5 1 VC 0.00773\r\n> AmbiguousNMRDistance QG2 5 HA 12 BOUNDED 1.5 5.5 1 VC 0.98\r\n> AmbiguousNMRDistance QG2 5 HA 23 BOUNDED 1.5 5.5 1 VC 0.0128\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.09 2.97 automatic NOE Peak 117 ali Volume: 7497000\r\n> AmbiguousNMRDistance QG2 5 HA 7 BOUNDED 1.5 5.5 1 VC 0.0787\r\n> AmbiguousNMRDistance QG2 5 HA 14 BOUNDED 1.5 5.5 1 VC 0.921\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.36 2.97 automatic NOE Peak 119 ali Volume: 5096000\r\n> AmbiguousNMRDistance QG2 5 H 14 BOUNDED 1.5 5.5 1 VC 0.377\r\n> AmbiguousNMRDistance QG2 5 H 24 BOUNDED 1.5 5.5 1 VC 0.462\r\n> AmbiguousNMRDistance QG2 5 H 25 BOUNDED 1.5 5.5 1 VC 0.161\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.9 2.97 automatic NOE Peak 127 ali Volume: 116500000\r\n> AmbiguousNMRDistance QG2 5 QB 13 BOUNDED 1.5 5.5 1 VC 0.983\r\n> AmbiguousNMRDistance QG2 5 1HB 14 BOUNDED 1.5 5.5 1 VC 0.0132\r\n> AmbiguousNMRDistance QG2 5 2HB 14 BOUNDED 1.5 5.5 1 VC 0.00315\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.67 2.97 automatic NOE Peak 128 ali Volume: 26630000\r\n> AmbiguousNMRDistance QG2 5 QG 13 BOUNDED 1.5 5.5 1 VC 0.923\r\n> AmbiguousNMRDistance QG2 5 2HB 15 BOUNDED 1.5 5.5 1 VC 0.0772\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.88 2.97 automatic NOE Peak 134 ali Volume: 61580000\r\n> AmbiguousNMRDistance QG2 3 QG 13 BOUNDED 1.5 5.5 1 VC 0.00905\r\n> AmbiguousNMRDistance QG2 3 2HB 15 BOUNDED 1.5 5.5 1 VC 0.991\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.77 2.97 automatic NOE Peak 140 ali Volume: 77750000\r\n> AmbiguousNMRDistance QG2 3 2HB 14 BOUNDED 1.5 5.5 1 VC 0.0442\r\n> AmbiguousNMRDistance QG2 3 1HG 14 BOUNDED 1.5 5.5 1 VC 0.0648\r\n> AmbiguousNMRDistance QG2 3 HG 15 BOUNDED 1.5 5.5 1 VC 0.192\r\n> AmbiguousNMRDistance QG2 3 QB 19 BOUNDED 1.5 5.5 1 VC 0.698\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.9 2.97 automatic NOE Peak 142 ali Volume: 58620000\r\n> AmbiguousNMRDistance QG2 3 HA 17 BOUNDED 1.5 5.5 1 VC 0.998\r\n> AmbiguousNMRDistance QG2 3 2HB 54 BOUNDED 1.5 5.5 1 VC 0.00179\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.94 2.97 automatic NOE Peak 145 ali Volume: 18670000\r\n> AmbiguousNMRDistance QG2 3 1HB 16 BOUNDED 1.5 5.5 1 VC 0.012\r\n> AmbiguousNMRDistance QG2 3 QG 17 BOUNDED 1.5 5.5 1 VC 0.988\r\n363,364c366,367\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.04 2.96 automatic NOE Peak 14 aro Volume: 647800\r\n< AmbiguousNMRDistance QE 50 QG1 51 BOUNDED 1.5 5.5 1 VC 0.00792\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.02 2.97 automatic NOE Peak 14 aro Volume: 647800\r\n> AmbiguousNMRDistance QE 50 QG1 51 BOUNDED 1.5 5.5 1 VC 0.0081\r\n367,368c370,371\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.54 2.96 automatic NOE Peak 21 aro Volume: 173900\r\n< AmbiguousNMRDistance H 40 QE 50 BOUNDED 1.5 5.5 1 VC 0.0011\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.52 2.97 automatic NOE Peak 21 aro Volume: 173900\r\n> AmbiguousNMRDistance H 40 QE 50 BOUNDED 1.5 5.5 1 VC 0.00108\r\n370c373\r\n< AmbiguousNMRDistance QE 50 H 54 BOUNDED 1.5 5.5 1 VC 0.00225\r\n---\r\n> AmbiguousNMRDistance QE 50 H 54 BOUNDED 1.5 5.5 1 VC 0.00232\r\n372c375\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.33 2.96 automatic NOE Peak 48 aro Volume: 287600\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.31 2.97 automatic NOE Peak 48 aro Volume: 287600\r\n374c377\r\n< AmbiguousNMRDistance QD 24 QD1 28 BOUNDED 1.5 5.5 1 VC 0.0178\r\n---\r\n> AmbiguousNMRDistance QD 24 QD1 28 BOUNDED 1.5 5.5 1 VC 0.0181\r\n378,405c381,413\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.32 2.96 automatic NOE Peak 53 aro Volume: 296400\r\n< AmbiguousNMRDistance QG1 5 QD 24 BOUNDED 1.5 5.5 1 VC 0.629\r\n< AmbiguousNMRDistance QD 24 QD1 28 BOUNDED 1.5 5.5 1 VC 0.0752\r\n< AmbiguousNMRDistance QG1 5 QE 24 BOUNDED 1.5 5.5 1 VC 0.222\r\n< AmbiguousNMRDistance QE 24 QD1 28 BOUNDED 1.5 5.5 1 VC 0.0735\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.15 2.96 automatic NOE Peak 59 aro Volume: 47460\r\n< AmbiguousNMRDistance QE 6 HA 12 BOUNDED 1.5 5.5 1 VC 0.926\r\n< AmbiguousNMRDistance HA 12 QE 24 BOUNDED 1.5 5.5 1 VC 0.0115\r\n< AmbiguousNMRDistance QE 24 HA 58 BOUNDED 1.5 5.5 1 VC 0.0626\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.07 2.96 automatic NOE Peak 62 aro Volume: 55490\r\n< AmbiguousNMRDistance QG2 5 QE 6 BOUNDED 1.5 5.5 1 VC 0.00226\r\n< AmbiguousNMRDistance QE 6 1HG1 12 BOUNDED 1.5 5.5 1 VC 0.784\r\n< AmbiguousNMRDistance QE 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.214\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.74 2.96 automatic NOE Peak 74 aro Volume: 108300\r\n< AmbiguousNMRDistance QD2 22 QD 26 BOUNDED 1.5 5.5 1 VC 0.896\r\n< AmbiguousNMRDistance QD 26 QD1 28 BOUNDED 1.5 5.5 1 VC 0.104\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.16 2.96 automatic NOE Peak 82 aro Volume: 90500\r\n< AmbiguousNMRDistance QD 47 QD 50 BOUNDED 1.5 5.5 1 VC 0.975\r\n< AmbiguousNMRDistance 1HB 49 QD 50 BOUNDED 1.5 5.5 1 VC 0.0247\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.46 2.96 automatic NOE Peak 93 aro Volume: 209500\r\n< AmbiguousNMRDistance HB 46 QD 50 BOUNDED 1.5 5.5 1 VC 0.98\r\n< AmbiguousNMRDistance 1HB 47 QD 50 BOUNDED 1.5 5.5 1 VC 0.00497\r\n< AmbiguousNMRDistance 2HG 47 QD 50 BOUNDED 1.5 5.5 1 VC 0.0153\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.3 2.97 automatic NOE Peak 53 aro Volume: 296400\r\n> AmbiguousNMRDistance QG1 5 QD 24 BOUNDED 1.5 5.5 1 VC 0.626\r\n> AmbiguousNMRDistance QD 24 QD1 28 BOUNDED 1.5 5.5 1 VC 0.0753\r\n> AmbiguousNMRDistance QG1 5 QE 24 BOUNDED 1.5 5.5 1 VC 0.225\r\n> AmbiguousNMRDistance QE 24 QD1 28 BOUNDED 1.5 5.5 1 VC 0.0726\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.12 2.97 automatic NOE Peak 59 aro Volume: 47460\r\n> AmbiguousNMRDistance QE 6 HA 12 BOUNDED 1.5 5.5 1 VC 0.925\r\n> AmbiguousNMRDistance HA 12 QE 24 BOUNDED 1.5 5.5 1 VC 0.0102\r\n> AmbiguousNMRDistance QE 24 HA 58 BOUNDED 1.5 5.5 1 VC 0.0648\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.04 2.97 automatic NOE Peak 62 aro Volume: 55490\r\n> AmbiguousNMRDistance QG2 5 QE 6 BOUNDED 1.5 5.5 1 VC 0.00561\r\n> AmbiguousNMRDistance QE 6 2HG1 12 BOUNDED 1.5 5.5 1 VC 0.451\r\n> AmbiguousNMRDistance QE 6 QG2 12 BOUNDED 1.5 5.5 1 VC 0.544\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.29 2.97 automatic NOE Peak 68 aro Volume: 34840\r\n> AmbiguousNMRDistance 1HB 4 QD 6 BOUNDED 1.5 5.5 1 VC 0.0304\r\n> AmbiguousNMRDistance QD 6 2HB 57 BOUNDED 1.5 5.5 1 VC 0.377\r\n> AmbiguousNMRDistance QD 6 2HG 57 BOUNDED 1.5 5.5 1 VC 0.593\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.72 2.97 automatic NOE Peak 74 aro Volume: 108300\r\n> AmbiguousNMRDistance QD2 22 QD 26 BOUNDED 1.5 5.5 1 VC 0.926\r\n> AmbiguousNMRDistance QD 26 QD1 28 BOUNDED 1.5 5.5 1 VC 0.074\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.14 2.97 automatic NOE Peak 82 aro Volume: 90500\r\n> AmbiguousNMRDistance QD 47 QD 50 BOUNDED 1.5 5.5 1 VC 0.984\r\n> AmbiguousNMRDistance 2HB 49 QD 50 BOUNDED 1.5 5.5 1 VC 0.0157\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.45 2.97 automatic NOE Peak 93 aro Volume: 209500\r\n> AmbiguousNMRDistance HB 46 QD 50 BOUNDED 1.5 5.5 1 VC 0.933\r\n> AmbiguousNMRDistance 2HB 47 QD 50 BOUNDED 1.5 5.5 1 VC 0.00245\r\n> AmbiguousNMRDistance 1HG 47 QD 50 BOUNDED 1.5 5.5 1 VC 0.0643\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/noe_assignment/assign_cycle1.cst.centroid /home/benchmark/working_dir/commits:20348/noe_assignment/assign_cycle1.cst.centroid\r\n1,105c1,104\r\n< AtomPair CB 1 CB 17 BOUNDED 1.5 6.03 2.96 CEN mapped automatic NOE: Peak 117\r\n< AtomPair CB 1 CB 17 BOUNDED 1.5 5.72 2.96 CEN mapped automatic NOE: Peak 124\r\n< AtomPair CB 3 HA 14 BOUNDED 1.5 6.12 2.96 CEN mapped automatic NOE: Peak 133\r\n< AtomPair CB 3 H 17 BOUNDED 1.5 6.06 2.96 CEN mapped automatic NOE: Peak 135\r\n< AtomPair CB 4 CB 12 BOUNDED 1.5 8.38 2.96 CEN mapped automatic NOE: Peak 15\r\n< AtomPair CB 4 CB 12 BOUNDED 1.5 6.38 2.96 CEN mapped automatic NOE: Peak 16\r\n< AtomPair CB 4 CB 12 BOUNDED 1.5 5.06 2.96 CEN mapped automatic NOE: Peak 53\r\n< AtomPair HA 4 CB 12 BOUNDED 1.5 4.9 2.96 CEN mapped automatic NOE: Peak 55\r\n< AtomPair CB 4 CB 12 BOUNDED 1.5 6.1 2.96 CEN mapped automatic NOE: Peak 56\r\n< AtomPair CB 5 H 13 BOUNDED 1.5 4.77 2.96 CEN mapped automatic NOE: Peak 118\r\n< AtomPair CB 5 CB 24 BOUNDED 1.5 6.57 2.96 CEN mapped automatic NOE: Peak 120\r\n< AtomPair CB 5 CB 24 BOUNDED 1.5 6.09 2.96 CEN mapped automatic NOE: Peak 122\r\n< AtomPair CB 5 CB 24 BOUNDED 1.5 7.07 2.96 CEN mapped automatic NOE: Peak 129\r\n< AtomPair CB 5 HA 24 BOUNDED 1.5 7.53 2.96 CEN mapped automatic NOE: Peak 130\r\n< AtomPair CB 6 H 10 BOUNDED 1.5 5.21 2.96 CEN mapped automatic NOE: Peak 60\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 7.06 2.96 CEN mapped automatic NOE: Peak 8\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 7.23 2.96 CEN mapped automatic NOE: Peak 11\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 7.2 2.96 CEN mapped automatic NOE: Peak 60\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 5.96 2.96 CEN mapped automatic NOE: Peak 64\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 7.46 2.96 CEN mapped automatic NOE: Peak 73\r\n< AtomPair CB 6 1HA 55 BOUNDED 1.5 4.57 2.96 CEN mapped automatic NOE: Peak 61\r\n< AtomPair CB 6 1HA 55 BOUNDED 1.5 4.76 2.96 CEN mapped automatic NOE: Peak 66\r\n< AtomPair H 7 H 10 BOUNDED 1.5 3.88 2.96 CEN mapped automatic NOE: Peak 59\r\n< AtomPair CB 7 H 10 BOUNDED 1.5 5.03 2.96 CEN mapped automatic NOE: Peak 64\r\n< AtomPair HA 7 H 10 BOUNDED 1.5 4.46 2.96 CEN mapped automatic NOE: Peak 72\r\n< AtomPair H 7 CB 11 BOUNDED 1.5 5.64 2.96 CEN mapped automatic NOE: Peak 94\r\n< AtomPair H 7 CB 13 BOUNDED 1.5 6.52 2.96 CEN mapped automatic NOE: Peak 105\r\n< AtomPair CB 7 CB 24 BOUNDED 1.5 6.02 2.96 CEN mapped automatic NOE: Peak 34\r\n< AtomPair CB 8 H 10 BOUNDED 1.5 5.88 2.96 CEN mapped automatic NOE: Peak 71\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.09 2.96 CEN mapped automatic NOE: Peak 107\r\n< AtomPair HA 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.982\r\n< AtomPair CB 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.0176\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.7 2.96 CEN mapped automatic NOE: Peak 116\r\n< AtomPair HA 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.97\r\n< AtomPair CB 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.0297\r\n< End_AmbiguousNMRConstraint\r\n< AtomPair CB 13 CB 24 BOUNDED 1.5 5.38 2.96 CEN mapped automatic NOE: Peak 36\r\n< AtomPair CB 13 CB 24 BOUNDED 1.5 5.44 2.96 CEN mapped automatic NOE: Peak 39\r\n< AtomPair CB 13 CB 24 BOUNDED 1.5 4.95 2.96 CEN mapped automatic NOE: Peak 58\r\n< AtomPair H 20 H 23 BOUNDED 1.5 3.54 2.96 CEN mapped automatic NOE: Peak 132\r\n< AtomPair H 20 CB 23 BOUNDED 1.5 3.87 2.96 CEN mapped automatic NOE: Peak 133\r\n< AtomPair CB 21 H 23 BOUNDED 1.5 6.2 2.96 CEN mapped automatic NOE: Peak 50\r\n< AtomPair CB 21 CB 24 BOUNDED 1.5 5.69 2.96 CEN mapped automatic NOE: Peak 51\r\n< AtomPair CB 21 CB 39 BOUNDED 1.5 5.17 2.96 CEN mapped automatic NOE: Peak 46\r\n< AtomPair CB 21 CB 46 BOUNDED 1.5 5.23 2.96 CEN mapped automatic NOE: Peak 49\r\n< AtomPair CB 21 CB 46 BOUNDED 1.5 6.5 2.96 CEN mapped automatic NOE: Peak 81\r\n< AtomPair CB 21 H 49 BOUNDED 1.5 6.78 2.96 CEN mapped automatic NOE: Peak 52\r\n< AtomPair CB 21 CB 50 BOUNDED 1.5 6.46 2.96 CEN mapped automatic NOE: Peak 36\r\n< AtomPair CB 21 H 50 BOUNDED 1.5 5.5 2.96 CEN mapped automatic NOE: Peak 41\r\n< AtomPair CB 21 CB 50 BOUNDED 1.5 5.59 2.96 CEN mapped automatic NOE: Peak 86\r\n< AtomPair H 21 CB 50 BOUNDED 1.5 4.7 2.96 CEN mapped automatic NOE: Peak 95\r\n< AtomPair CB 22 CB 26 BOUNDED 1.5 5.54 2.96 CEN mapped automatic NOE: Peak 8\r\n< AtomPair CB 24 CB 28 BOUNDED 1.5 5.21 2.96 CEN mapped automatic NOE: Peak 37\r\n< AtomPair CB 24 CB 58 BOUNDED 1.5 5.17 2.96 CEN mapped automatic NOE: Peak 35\r\n< AtomPair CB 24 CB 58 BOUNDED 1.5 5.16 2.96 CEN mapped automatic NOE: Peak 46\r\n< AtomPair CB 24 CB 58 BOUNDED 1.5 4.79 2.96 CEN mapped automatic NOE: Peak 47\r\n< AtomPair CB 24 CB 60 BOUNDED 1.5 4.66 2.96 CEN mapped automatic NOE: Peak 41\r\n< AtomPair CB 24 CB 60 BOUNDED 1.5 4.43 2.96 CEN mapped automatic NOE: Peak 45\r\n< AtomPair CB 25 H 33 BOUNDED 1.5 5.25 2.96 CEN mapped automatic NOE: Peak 86\r\n< AmbiguousNMRDistance CB 25 QA 33 BOUNDED 1.5 5.27 2.96 CEN mapped automatic NOE: Peak 90\r\n< AtomPair CB 28 H 33 BOUNDED 1.5 5.6 2.96 CEN mapped automatic NOE: Peak 38\r\n< AtomPair CB 36 H 38 BOUNDED 1.5 4.97 2.96 CEN mapped automatic NOE: Peak 86\r\n< AtomPair CB 36 H 38 BOUNDED 1.5 4.34 2.96 CEN mapped automatic NOE: Peak 89\r\n< AtomPair CB 37 HA 63 BOUNDED 1.5 5.57 2.96 CEN mapped automatic NOE: Peak 23\r\n< AtomPair CB 37 HA 63 BOUNDED 1.5 5.88 2.96 CEN mapped automatic NOE: Peak 107\r\n< AtomPair H 38 H 61 BOUNDED 1.5 2.98 2.96 CEN mapped automatic NOE: Peak 75\r\n< AtomPair H 38 CB 61 BOUNDED 1.5 3.81 2.96 CEN mapped automatic NOE: Peak 82\r\n< AtomPair H 38 CB 61 BOUNDED 1.5 3.22 2.96 CEN mapped automatic NOE: Peak 85\r\n< AtomPair CB 39 CB 46 BOUNDED 1.5 5.21 2.96 CEN mapped automatic NOE: Peak 72\r\n< AtomPair HA 40 H 43 BOUNDED 1.5 3.83 2.96 CEN mapped automatic NOE: Peak 7\r\n< AtomPair CB 40 H 43 BOUNDED 1.5 4.17 2.96 CEN mapped automatic NOE: Peak 22\r\n< AtomPair HA 40 CB 46 BOUNDED 1.5 4.26 2.96 CEN mapped automatic NOE: Peak 70\r\n< AtomPair CB 41 H 43 BOUNDED 1.5 6.51 2.96 CEN mapped automatic NOE: Peak 6\r\n< AtomPair HA 41 H 43 BOUNDED 1.5 3.42 2.96 CEN mapped automatic NOE: Peak 12\r\n< AtomPair CB 41 CB 46 BOUNDED 1.5 7.22 2.96 CEN mapped automatic NOE: Peak 66\r\n< AtomPair H 41 CB 46 BOUNDED 1.5 4.34 2.96 CEN mapped automatic NOE: Peak 68\r\n< AtomPair CB 41 CB 46 BOUNDED 1.5 4.66 2.96 CEN mapped automatic NOE: Peak 74\r\n< AtomPair CB 41 CB 50 BOUNDED 1.5 5.14 2.96 CEN mapped automatic NOE: Peak 17\r\n< AtomPair CB 41 CB 50 BOUNDED 1.5 4.48 2.96 CEN mapped automatic NOE: Peak 18\r\n< AtomPair CB 41 CB 50 BOUNDED 1.5 4.47 2.96 CEN mapped automatic NOE: Peak 92\r\n< AtomPair CB 46 CB 50 BOUNDED 1.5 6.09 2.96 CEN mapped automatic NOE: Peak 71\r\n< AtomPair CB 46 CB 50 BOUNDED 1.5 5.58 2.96 CEN mapped automatic NOE: Peak 77\r\n< AtomPair CB 46 CB 50 BOUNDED 1.5 5.67 2.96 CEN mapped automatic NOE: Peak 10\r\n< AtomPair CB 46 CB 50 BOUNDED 1.5 4.96 2.96 CEN mapped automatic NOE: Peak 13\r\n< AtomPair CB 46 CB 50 BOUNDED 1.5 4.25 2.96 CEN mapped automatic NOE: Peak 83\r\n< AtomPair CB 47 H 49 BOUNDED 1.5 3.21 2.96 CEN mapped automatic NOE: Peak 50\r\n< AtomPair CB 47 H 49 BOUNDED 1.5 2.62 2.96 CEN mapped automatic NOE: Peak 51\r\n< AtomPair CB 50 CB 52 BOUNDED 1.5 5.52 2.96 CEN mapped automatic NOE: Peak 87\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.75 2.96 CEN mapped automatic NOE: Peak 10\r\n< AtomPair CB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.747\r\n< AtomPair H 43 CB 45 BOUNDED 1.5 5.5 1 VC 0.00635\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.26 2.96 CEN mapped automatic NOE: Peak 17\r\n< AtomPair CB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.469\r\n< AtomPair CB 41 H 43 BOUNDED 1.5 5.5 1 VC 0.0921\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.89 2.96 CEN mapped automatic NOE: Peak 24\r\n< AtomPair HA 25 H 33 BOUNDED 1.5 5.5 1 VC 0.0516\r\n< AtomPair CB 30 H 33 BOUNDED 1.5 5.5 1 VC 0.947\r\n< AtomPair H 33 CB 35 BOUNDED 1.5 5.5 1 VC 0.00121\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.24 2.96 CEN mapped automatic NOE: Peak 26\r\n< AtomPair H 30 H 33 BOUNDED 1.5 5.5 1 VC 0.394\r\n< AtomPair H 31 H 33 BOUNDED 1.5 5.5 1 VC 0.606\r\n---\r\n> AtomPair CB 1 CB 17 BOUNDED 1.5 5.91 2.97 CEN mapped automatic NOE: Peak 117\r\n> AtomPair CB 1 CB 17 BOUNDED 1.5 5.69 2.97 CEN mapped automatic NOE: Peak 124\r\n> AtomPair CB 3 HA 14 BOUNDED 1.5 6.41 2.97 CEN mapped automatic NOE: Peak 133\r\n> AtomPair CB 3 H 17 BOUNDED 1.5 6.35 2.97 CEN mapped automatic NOE: Peak 135\r\n> AtomPair CB 4 CB 12 BOUNDED 1.5 8.75 2.97 CEN mapped automatic NOE: Peak 15\r\n> AtomPair CB 4 CB 12 BOUNDED 1.5 6.66 2.97 CEN mapped automatic NOE: Peak 16\r\n> AtomPair CB 4 CB 12 BOUNDED 1.5 5.27 2.97 CEN mapped automatic NOE: Peak 53\r\n> AtomPair HA 4 CB 12 BOUNDED 1.5 5.14 2.97 CEN mapped automatic NOE: Peak 55\r\n> AtomPair CB 4 CB 12 BOUNDED 1.5 6.37 2.97 CEN mapped automatic NOE: Peak 56\r\n> AtomPair CB 5 H 13 BOUNDED 1.5 5 2.97 CEN mapped automatic NOE: Peak 118\r\n> AtomPair CB 5 CB 24 BOUNDED 1.5 6.85 2.97 CEN mapped automatic NOE: Peak 120\r\n> AtomPair CB 5 CB 24 BOUNDED 1.5 6.35 2.97 CEN mapped automatic NOE: Peak 122\r\n> AtomPair CB 5 CB 24 BOUNDED 1.5 7.39 2.97 CEN mapped automatic NOE: Peak 129\r\n> AtomPair CB 5 HA 24 BOUNDED 1.5 7.9 2.97 CEN mapped automatic NOE: Peak 130\r\n> AtomPair CB 6 H 10 BOUNDED 1.5 5.13 2.97 CEN mapped automatic NOE: Peak 58\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 7.37 2.97 CEN mapped automatic NOE: Peak 8\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 7.54 2.97 CEN mapped automatic NOE: Peak 11\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 7.52 2.97 CEN mapped automatic NOE: Peak 60\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 6.22 2.97 CEN mapped automatic NOE: Peak 64\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 7.41 2.97 CEN mapped automatic NOE: Peak 73\r\n> AtomPair CB 6 2HA 55 BOUNDED 1.5 4.54 2.97 CEN mapped automatic NOE: Peak 61\r\n> AtomPair H 7 H 10 BOUNDED 1.5 3.82 2.97 CEN mapped automatic NOE: Peak 59\r\n> AtomPair CB 7 H 10 BOUNDED 1.5 4.97 2.97 CEN mapped automatic NOE: Peak 64\r\n> AtomPair HA 7 H 10 BOUNDED 1.5 4.39 2.97 CEN mapped automatic NOE: Peak 72\r\n> AtomPair H 7 CB 11 BOUNDED 1.5 5.56 2.97 CEN mapped automatic NOE: Peak 94\r\n> AtomPair H 7 CB 13 BOUNDED 1.5 6.43 2.97 CEN mapped automatic NOE: Peak 105\r\n> AtomPair CB 7 CB 24 BOUNDED 1.5 5.98 2.97 CEN mapped automatic NOE: Peak 34\r\n> AtomPair CB 8 H 10 BOUNDED 1.5 5.8 2.97 CEN mapped automatic NOE: Peak 71\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.04 2.97 CEN mapped automatic NOE: Peak 107\r\n> AtomPair HA 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.983\r\n> AtomPair CB 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.0175\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.65 2.97 CEN mapped automatic NOE: Peak 116\r\n> AtomPair HA 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.992\r\n> AtomPair CB 8 CB 57 BOUNDED 1.5 5.5 1 VC 0.00804\r\n> End_AmbiguousNMRConstraint\r\n> AtomPair CB 13 CB 24 BOUNDED 1.5 5.35 2.97 CEN mapped automatic NOE: Peak 36\r\n> AtomPair CB 13 CB 24 BOUNDED 1.5 5.4 2.97 CEN mapped automatic NOE: Peak 39\r\n> AtomPair CB 13 CB 24 BOUNDED 1.5 4.92 2.97 CEN mapped automatic NOE: Peak 58\r\n> AtomPair H 20 H 23 BOUNDED 1.5 3.49 2.97 CEN mapped automatic NOE: Peak 132\r\n> AtomPair H 20 CB 23 BOUNDED 1.5 3.82 2.97 CEN mapped automatic NOE: Peak 133\r\n> AtomPair CB 21 H 23 BOUNDED 1.5 6.5 2.97 CEN mapped automatic NOE: Peak 50\r\n> AtomPair CB 21 CB 24 BOUNDED 1.5 5.93 2.97 CEN mapped automatic NOE: Peak 51\r\n> AtomPair CB 21 HA 39 BOUNDED 1.5 5.88 2.97 CEN mapped automatic NOE: Peak 34\r\n> AtomPair CB 21 CB 39 BOUNDED 1.5 5.37 2.97 CEN mapped automatic NOE: Peak 46\r\n> AtomPair CB 21 H 49 BOUNDED 1.5 7.11 2.97 CEN mapped automatic NOE: Peak 52\r\n> AtomPair CB 21 CB 50 BOUNDED 1.5 6.74 2.97 CEN mapped automatic NOE: Peak 36\r\n> AtomPair CB 21 H 50 BOUNDED 1.5 5.77 2.97 CEN mapped automatic NOE: Peak 41\r\n> AtomPair CB 21 CB 50 BOUNDED 1.5 5.56 2.97 CEN mapped automatic NOE: Peak 86\r\n> AtomPair H 21 CB 50 BOUNDED 1.5 4.66 2.97 CEN mapped automatic NOE: Peak 95\r\n> AtomPair CB 22 CB 26 BOUNDED 1.5 5.51 2.97 CEN mapped automatic NOE: Peak 8\r\n> AtomPair CB 24 CB 28 BOUNDED 1.5 5.18 2.97 CEN mapped automatic NOE: Peak 37\r\n> AtomPair CB 24 CB 58 BOUNDED 1.5 5.14 2.97 CEN mapped automatic NOE: Peak 35\r\n> AtomPair CB 24 CB 58 BOUNDED 1.5 5.13 2.97 CEN mapped automatic NOE: Peak 46\r\n> AtomPair CB 24 CB 58 BOUNDED 1.5 4.77 2.97 CEN mapped automatic NOE: Peak 47\r\n> AtomPair CB 24 CB 60 BOUNDED 1.5 4.64 2.97 CEN mapped automatic NOE: Peak 41\r\n> AtomPair CB 24 CB 60 BOUNDED 1.5 4.41 2.97 CEN mapped automatic NOE: Peak 45\r\n> AtomPair CB 25 H 33 BOUNDED 1.5 5.5 2.97 CEN mapped automatic NOE: Peak 86\r\n> AmbiguousNMRDistance CB 25 QA 33 BOUNDED 1.5 5.52 2.97 CEN mapped automatic NOE: Peak 90\r\n> AtomPair CB 28 H 33 BOUNDED 1.5 5.36 2.97 CEN mapped automatic NOE: Peak 27\r\n> AtomPair CB 28 H 33 BOUNDED 1.5 5.53 2.97 CEN mapped automatic NOE: Peak 38\r\n> AtomPair CB 36 H 38 BOUNDED 1.5 4.9 2.97 CEN mapped automatic NOE: Peak 86\r\n> AtomPair CB 36 H 38 BOUNDED 1.5 4.29 2.97 CEN mapped automatic NOE: Peak 89\r\n> AtomPair CB 37 HA 63 BOUNDED 1.5 5.83 2.97 CEN mapped automatic NOE: Peak 23\r\n> AtomPair CB 37 HA 63 BOUNDED 1.5 6.17 2.97 CEN mapped automatic NOE: Peak 107\r\n> AtomPair H 38 H 61 BOUNDED 1.5 2.94 2.97 CEN mapped automatic NOE: Peak 75\r\n> AtomPair H 38 CB 61 BOUNDED 1.5 3.18 2.97 CEN mapped automatic NOE: Peak 85\r\n> AtomPair CB 39 CB 46 BOUNDED 1.5 5.41 2.97 CEN mapped automatic NOE: Peak 72\r\n> AtomPair HA 40 H 43 BOUNDED 1.5 3.78 2.97 CEN mapped automatic NOE: Peak 7\r\n> AtomPair CB 40 H 43 BOUNDED 1.5 4.12 2.97 CEN mapped automatic NOE: Peak 22\r\n> AtomPair HA 40 CB 46 BOUNDED 1.5 4.46 2.97 CEN mapped automatic NOE: Peak 70\r\n> AtomPair CB 41 H 43 BOUNDED 1.5 6.42 2.97 CEN mapped automatic NOE: Peak 6\r\n> AtomPair HA 41 H 43 BOUNDED 1.5 3.37 2.97 CEN mapped automatic NOE: Peak 12\r\n> AtomPair CB 41 CB 46 BOUNDED 1.5 7.53 2.97 CEN mapped automatic NOE: Peak 66\r\n> AtomPair H 41 CB 46 BOUNDED 1.5 4.54 2.97 CEN mapped automatic NOE: Peak 68\r\n> AtomPair CB 41 CB 46 BOUNDED 1.5 4.83 2.97 CEN mapped automatic NOE: Peak 74\r\n> AtomPair CB 41 CB 50 BOUNDED 1.5 5.11 2.97 CEN mapped automatic NOE: Peak 17\r\n> AtomPair CB 41 CB 50 BOUNDED 1.5 4.45 2.97 CEN mapped automatic NOE: Peak 18\r\n> AtomPair CB 41 CB 50 BOUNDED 1.5 4.45 2.97 CEN mapped automatic NOE: Peak 92\r\n> AtomPair CB 46 CB 50 BOUNDED 1.5 6.35 2.97 CEN mapped automatic NOE: Peak 71\r\n> AtomPair CB 46 CB 50 BOUNDED 1.5 5.89 2.97 CEN mapped automatic NOE: Peak 76\r\n> AtomPair CB 46 CB 50 BOUNDED 1.5 5.81 2.97 CEN mapped automatic NOE: Peak 77\r\n> AtomPair CB 46 CB 50 BOUNDED 1.5 5.64 2.97 CEN mapped automatic NOE: Peak 10\r\n> AtomPair CB 46 CB 50 BOUNDED 1.5 4.94 2.97 CEN mapped automatic NOE: Peak 13\r\n> AtomPair CB 46 CB 50 BOUNDED 1.5 4.22 2.97 CEN mapped automatic NOE: Peak 83\r\n> AtomPair CB 47 H 49 BOUNDED 1.5 3.17 2.97 CEN mapped automatic NOE: Peak 50\r\n> AtomPair CB 47 H 49 BOUNDED 1.5 2.71 2.97 CEN mapped automatic NOE: Peak 51\r\n> AtomPair CB 50 CB 52 BOUNDED 1.5 5.49 2.97 CEN mapped automatic NOE: Peak 87\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.71 2.97 CEN mapped automatic NOE: Peak 10\r\n> AtomPair CB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.45\r\n> AtomPair H 43 CB 45 BOUNDED 1.5 5.5 1 VC 0.0082\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.22 2.97 CEN mapped automatic NOE: Peak 17\r\n> AtomPair CB 40 H 43 BOUNDED 1.5 5.5 1 VC 0.509\r\n> AtomPair CB 41 H 43 BOUNDED 1.5 5.5 1 VC 0.0231\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.84 2.97 CEN mapped automatic NOE: Peak 24\r\n> AtomPair HA 25 H 33 BOUNDED 1.5 5.5 1 VC 0.0578\r\n> AtomPair CB 30 H 33 BOUNDED 1.5 5.5 1 VC 0.938\r\n> AtomPair H 33 CB 35 BOUNDED 1.5 5.5 1 VC 0.00389\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.19 2.97 CEN mapped automatic NOE: Peak 26\r\n> AtomPair H 30 H 33 BOUNDED 1.5 5.5 1 VC 0.353\r\n> AtomPair H 31 H 33 BOUNDED 1.5 5.5 1 VC 0.647\r\n107c106\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.41 2.96 CEN mapped automatic NOE: Peak 40\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.35 2.97 CEN mapped automatic NOE: Peak 40\r\n111,125c110,124\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.03 2.96 CEN mapped automatic NOE: Peak 52\r\n< AtomPair CB 20 H 49 BOUNDED 1.5 5.5 1 VC 0.0328\r\n< AtomPair HA 47 H 49 BOUNDED 1.5 5.5 1 VC 0.967\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.09 2.96 CEN mapped automatic NOE: Peak 55\r\n< AtomPair CB 21 H 49 BOUNDED 1.5 5.5 1 VC 0.991\r\n< AtomPair CB 22 H 49 BOUNDED 1.5 5.5 1 VC 0.00836\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.91 2.96 CEN mapped automatic NOE: Peak 84\r\n< AtomPair H 38 CB 48 BOUNDED 1.5 5.5 1 VC 0.565\r\n< AtomPair H 38 CB 61 BOUNDED 1.5 5.5 1 VC 0.435\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.04 2.96 CEN mapped automatic NOE: Peak 88\r\n< AtomPair CB 25 H 38 BOUNDED 1.5 5.5 1 VC 0.123\r\n< AtomPair H 38 CB 48 BOUNDED 1.5 5.5 1 VC 0.877\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.99 2.97 CEN mapped automatic NOE: Peak 52\r\n> AtomPair CB 20 H 49 BOUNDED 1.5 5.5 1 VC 0.0303\r\n> AtomPair HA 47 H 49 BOUNDED 1.5 5.5 1 VC 0.97\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.04 2.97 CEN mapped automatic NOE: Peak 55\r\n> AtomPair CB 21 H 49 BOUNDED 1.5 5.5 1 VC 0.997\r\n> AtomPair CB 22 H 49 BOUNDED 1.5 5.5 1 VC 0.00267\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.89 2.97 CEN mapped automatic NOE: Peak 84\r\n> AtomPair H 38 CB 48 BOUNDED 1.5 5.5 1 VC 0.478\r\n> AtomPair H 38 CB 61 BOUNDED 1.5 5.5 1 VC 0.522\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.99 2.97 CEN mapped automatic NOE: Peak 88\r\n> AtomPair CB 25 H 38 BOUNDED 1.5 5.5 1 VC 0.186\r\n> AtomPair H 38 CB 48 BOUNDED 1.5 5.5 1 VC 0.814\r\n127c126\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.53 2.96 CEN mapped automatic NOE: Peak 90\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.48 2.97 CEN mapped automatic NOE: Peak 90\r\n131,141c130,140\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.45 2.96 CEN mapped automatic NOE: Peak 91\r\n< AtomPair CB 5 H 7 BOUNDED 1.5 5.5 1 VC 0.243\r\n< AtomPair H 7 CB 12 BOUNDED 1.5 5.5 1 VC 0.316\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.46 2.96 CEN mapped automatic NOE: Peak 93\r\n< AtomPair CB 5 H 7 BOUNDED 1.5 5.5 1 VC 0.422\r\n< AtomPair H 7 CB 11 BOUNDED 1.5 5.5 1 VC 0.578\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 2.62 2.96 CEN mapped automatic NOE: Peak 98\r\n< AtomPair H 7 H 9 BOUNDED 1.5 5.5 1 VC 0.00719\r\n< AtomPair H 7 H 11 BOUNDED 1.5 5.5 1 VC 0.993\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.39 2.97 CEN mapped automatic NOE: Peak 91\r\n> AtomPair CB 5 H 7 BOUNDED 1.5 5.5 1 VC 0.237\r\n> AtomPair H 7 CB 12 BOUNDED 1.5 5.5 1 VC 0.307\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.4 2.97 CEN mapped automatic NOE: Peak 93\r\n> AtomPair CB 5 H 7 BOUNDED 1.5 5.5 1 VC 0.419\r\n> AtomPair H 7 CB 11 BOUNDED 1.5 5.5 1 VC 0.581\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.58 2.97 CEN mapped automatic NOE: Peak 98\r\n> AtomPair H 7 H 9 BOUNDED 1.5 5.5 1 VC 0.00731\r\n> AtomPair H 7 H 11 BOUNDED 1.5 5.5 1 VC 0.992\r\n143c142\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3 2.96 CEN mapped automatic NOE: Peak 104\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 2.95 2.97 CEN mapped automatic NOE: Peak 104\r\n148,157c147,166\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.03 2.96 CEN mapped automatic NOE: Peak 128\r\n< AtomPair CB 3 H 20 BOUNDED 1.5 5.5 1 VC 0.189\r\n< AtomPair H 20 CB 22 BOUNDED 1.5 5.5 1 VC 0.389\r\n< AtomPair H 20 CB 48 BOUNDED 1.5 5.5 1 VC 0.0174\r\n< AtomPair H 20 CB 52 BOUNDED 1.5 5.5 1 VC 0.183\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.92 2.96 CEN mapped automatic NOE: Peak 4\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.596\r\n< AtomPair CB 12 CB 14 BOUNDED 1.5 5.5 1 VC 0.219\r\n< AtomPair CB 37 CB 69 BOUNDED 1.5 5.5 1 VC 0.184\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.96 2.97 CEN mapped automatic NOE: Peak 128\r\n> AtomPair CB 3 H 20 BOUNDED 1.5 5.5 1 VC 0.187\r\n> AtomPair H 20 CB 22 BOUNDED 1.5 5.5 1 VC 0.391\r\n> AtomPair H 20 CB 48 BOUNDED 1.5 5.5 1 VC 0.0175\r\n> AtomPair H 20 CB 52 BOUNDED 1.5 5.5 1 VC 0.184\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 6.1 2.97 CEN mapped automatic NOE: Peak 4\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.44\r\n> AtomPair CB 12 CB 14 BOUNDED 1.5 5.5 1 VC 0.322\r\n> AtomPair CB 37 CB 68 BOUNDED 1.5 5.5 1 VC 0.00237\r\n> AtomPair CB 37 CB 69 BOUNDED 1.5 5.5 1 VC 0.235\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.53 2.97 CEN mapped automatic NOE: Peak 5\r\n> AtomPair H 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.708\r\n> AtomPair H 7 CB 12 BOUNDED 1.5 5.5 1 VC 0.288\r\n> AtomPair CB 37 H 40 BOUNDED 1.5 5.5 1 VC 0.00357\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.73 2.97 CEN mapped automatic NOE: Peak 6\r\n> AtomPair HA 4 CB 12 BOUNDED 1.5 5.5 1 VC 0.995\r\n> AtomPair CB 12 HA 15 BOUNDED 1.5 5.5 1 VC 0.00494\r\n159c168\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.95 2.96 CEN mapped automatic NOE: Peak 9\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 6.23 2.97 CEN mapped automatic NOE: Peak 9\r\n161c170\r\n< AtomPair CB 7 CB 12 BOUNDED 1.5 5.5 1 VC 0.0732\r\n---\r\n> AtomPair CB 7 CB 12 BOUNDED 1.5 5.5 1 VC 0.0733\r\n163,165c172,174\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.81 2.96 CEN mapped automatic NOE: Peak 27\r\n< AtomPair CB 37 CB 62 BOUNDED 1.5 5.5 1 VC 0.0432\r\n< AtomPair CB 37 CB 63 BOUNDED 1.5 5.5 1 VC 0.957\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.01 2.97 CEN mapped automatic NOE: Peak 27\r\n> AtomPair CB 37 CB 62 BOUNDED 1.5 5.5 1 VC 0.0519\r\n> AtomPair CB 37 CB 63 BOUNDED 1.5 5.5 1 VC 0.948\r\n167,169c176,178\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.78 2.96 CEN mapped automatic NOE: Peak 28\r\n< AtomPair CB 37 HA 39 BOUNDED 1.5 5.5 1 VC 0.322\r\n< AtomPair CB 37 HA 62 BOUNDED 1.5 5.5 1 VC 0.678\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.01 2.97 CEN mapped automatic NOE: Peak 28\r\n> AtomPair CB 37 HA 39 BOUNDED 1.5 5.5 1 VC 0.321\r\n> AtomPair CB 37 HA 62 BOUNDED 1.5 5.5 1 VC 0.679\r\n171c180\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.28 2.96 CEN mapped automatic NOE: Peak 31\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.53 2.97 CEN mapped automatic NOE: Peak 31\r\n173c182\r\n< AtomPair CB 21 H 53 BOUNDED 1.5 5.5 1 VC 0.0541\r\n---\r\n> AtomPair CB 21 H 53 BOUNDED 1.5 5.5 1 VC 0.054\r\n175,176c184,185\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.43 2.96 CEN mapped automatic NOE: Peak 39\r\n< AtomPair CB 21 CB 24 BOUNDED 1.5 5.5 1 VC 0.0166\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.66 2.97 CEN mapped automatic NOE: Peak 39\r\n> AtomPair CB 21 CB 24 BOUNDED 1.5 5.5 1 VC 0.0165\r\n179c188\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.05 2.96 CEN mapped automatic NOE: Peak 42\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.21 2.97 CEN mapped automatic NOE: Peak 42\r\n181,182c190,191\r\n< AtomPair CB 21 CB 48 BOUNDED 1.5 5.5 1 VC 0.0321\r\n< AtomPair CB 21 CB 51 BOUNDED 1.5 5.5 1 VC 0.0057\r\n---\r\n> AtomPair CB 21 CB 48 BOUNDED 1.5 5.5 1 VC 0.0322\r\n> AtomPair CB 21 CB 51 BOUNDED 1.5 5.5 1 VC 0.00573\r\n185,194c194,202\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.34 2.96 CEN mapped automatic NOE: Peak 43\r\n< AtomPair CB 21 H 24 BOUNDED 1.5 5.5 1 VC 0.181\r\n< AtomPair CB 21 H 25 BOUNDED 1.5 5.5 1 VC 0.459\r\n< AtomPair CB 21 H 39 BOUNDED 1.5 5.5 1 VC 0.324\r\n< AtomPair CB 21 H 46 BOUNDED 1.5 5.5 1 VC 0.0361\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.44 2.96 CEN mapped automatic NOE: Peak 47\r\n< AtomPair CB 21 CB 23 BOUNDED 1.5 5.5 1 VC 0.086\r\n< AtomPair CB 21 CB 40 BOUNDED 1.5 5.5 1 VC 0.00125\r\n< AtomPair CB 21 CB 50 BOUNDED 1.5 5.5 1 VC 0.913\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.55 2.97 CEN mapped automatic NOE: Peak 43\r\n> AtomPair CB 21 H 24 BOUNDED 1.5 5.5 1 VC 0.179\r\n> AtomPair CB 21 H 25 BOUNDED 1.5 5.5 1 VC 0.465\r\n> AtomPair CB 21 H 39 BOUNDED 1.5 5.5 1 VC 0.32\r\n> AtomPair CB 21 H 46 BOUNDED 1.5 5.5 1 VC 0.0357\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.56 2.97 CEN mapped automatic NOE: Peak 47\r\n> AtomPair CB 21 CB 23 BOUNDED 1.5 5.5 1 VC 0.00252\r\n> AtomPair CB 21 CB 50 BOUNDED 1.5 5.5 1 VC 0.997\r\n196c204\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.06 2.96 CEN mapped automatic NOE: Peak 48\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.27 2.97 CEN mapped automatic NOE: Peak 48\r\n201,260c209,264\r\n< AmbiguousNMRConstraint BOUNDED 1.5 6.06 2.96 CEN mapped automatic NOE: Peak 59\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.253\r\n< AtomPair CB 12 CB 14 BOUNDED 1.5 5.5 1 VC 0.747\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.64 2.96 CEN mapped automatic NOE: Peak 62\r\n< AtomPair H 5 CB 12 BOUNDED 1.5 5.5 1 VC 0.917\r\n< AtomPair H 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.0829\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.66 2.96 CEN mapped automatic NOE: Peak 67\r\n< AtomPair HA 21 CB 46 BOUNDED 1.5 5.5 1 VC 0.134\r\n< AtomPair 2HA 38 CB 46 BOUNDED 1.5 5.5 1 VC 0.104\r\n< AtomPair HA 42 CB 46 BOUNDED 1.5 5.5 1 VC 0.048\r\n< AtomPair CB 46 HA 50 BOUNDED 1.5 5.5 1 VC 0.714\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.69 2.96 CEN mapped automatic NOE: Peak 76\r\n< AtomPair CB 40 CB 46 BOUNDED 1.5 5.5 1 VC 0.00169\r\n< AtomPair CB 46 CB 50 BOUNDED 1.5 5.5 1 VC 0.998\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.12 2.96 CEN mapped automatic NOE: Peak 80\r\n< AtomPair CB 40 CB 46 BOUNDED 1.5 5.5 1 VC 0.00299\r\n< AtomPair CB 41 CB 46 BOUNDED 1.5 5.5 1 VC 0.995\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.78 2.96 CEN mapped automatic NOE: Peak 84\r\n< AtomPair H 44 CB 46 BOUNDED 1.5 5.5 1 VC 0.0574\r\n< AtomPair CB 46 H 50 BOUNDED 1.5 5.5 1 VC 0.943\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.76 2.96 CEN mapped automatic NOE: Peak 85\r\n< AtomPair HA 13 CB 25 BOUNDED 1.5 5.5 1 VC 0.00402\r\n< AtomPair CB 25 HA 36 BOUNDED 1.5 5.5 1 VC 0.771\r\n< AtomPair CB 25 HA 37 BOUNDED 1.5 5.5 1 VC 0.191\r\n< AtomPair CB 25 HA 59 BOUNDED 1.5 5.5 1 VC 0.0335\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.98 2.96 CEN mapped automatic NOE: Peak 87\r\n< AtomPair H 23 CB 25 BOUNDED 1.5 5.5 1 VC 0.161\r\n< AtomPair CB 25 H 36 BOUNDED 1.5 5.5 1 VC 0.839\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.54 2.96 CEN mapped automatic NOE: Peak 93\r\n< AtomPair CB 25 CB 39 BOUNDED 1.5 5.5 1 VC 0.025\r\n< AtomPair CB 25 CB 60 BOUNDED 1.5 5.5 1 VC 0.26\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.63 2.96 CEN mapped automatic NOE: Peak 97\r\n< AtomPair HA 21 CB 25 BOUNDED 1.5 5.5 1 VC 0.0158\r\n< AtomPair HA 22 CB 25 BOUNDED 1.5 5.5 1 VC 0.932\r\n< AtomPair HA 24 CB 25 BOUNDED 1.5 5.5 1 VC 0.0518\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.58 2.96 CEN mapped automatic NOE: Peak 99\r\n< AtomPair H 6 CB 25 BOUNDED 1.5 5.5 1 VC 0.00472\r\n< AtomPair CB 25 H 31 BOUNDED 1.5 5.5 1 VC 0.119\r\n< AtomPair CB 25 H 37 BOUNDED 1.5 5.5 1 VC 0.829\r\n< AtomPair CB 25 H 40 BOUNDED 1.5 5.5 1 VC 0.0478\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.86 2.96 CEN mapped automatic NOE: Peak 101\r\n< AtomPair CB 5 CB 25 BOUNDED 1.5 5.5 1 VC 0.0103\r\n< AtomPair CB 22 CB 25 BOUNDED 1.5 5.5 1 VC 0.585\r\n< AtomPair CB 25 CB 28 BOUNDED 1.5 5.5 1 VC 0.377\r\n< AtomPair CB 25 CB 37 BOUNDED 1.5 5.5 1 VC 0.0273\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.28 2.96 CEN mapped automatic NOE: Peak 112\r\n< AtomPair CB 37 CB 62 BOUNDED 1.5 5.5 1 VC 0.0337\r\n< AtomPair CB 37 CB 63 BOUNDED 1.5 5.5 1 VC 0.966\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 6.37 2.97 CEN mapped automatic NOE: Peak 59\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.193\r\n> AtomPair CB 12 CB 14 BOUNDED 1.5 5.5 1 VC 0.807\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.86 2.97 CEN mapped automatic NOE: Peak 62\r\n> AtomPair H 5 CB 12 BOUNDED 1.5 5.5 1 VC 0.916\r\n> AtomPair H 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.0836\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.88 2.97 CEN mapped automatic NOE: Peak 67\r\n> AtomPair HA 21 CB 46 BOUNDED 1.5 5.5 1 VC 0.128\r\n> AtomPair 1HA 38 CB 46 BOUNDED 1.5 5.5 1 VC 0.166\r\n> AtomPair HA 42 CB 46 BOUNDED 1.5 5.5 1 VC 0.0441\r\n> AtomPair CB 46 HA 50 BOUNDED 1.5 5.5 1 VC 0.662\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.29 2.97 CEN mapped automatic NOE: Peak 80\r\n> AtomPair CB 40 CB 46 BOUNDED 1.5 5.5 1 VC 0.00402\r\n> AtomPair CB 41 CB 46 BOUNDED 1.5 5.5 1 VC 0.994\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.01 2.97 CEN mapped automatic NOE: Peak 84\r\n> AtomPair H 44 CB 46 BOUNDED 1.5 5.5 1 VC 0.0577\r\n> AtomPair CB 46 H 50 BOUNDED 1.5 5.5 1 VC 0.942\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.99 2.97 CEN mapped automatic NOE: Peak 85\r\n> AtomPair HA 13 CB 25 BOUNDED 1.5 5.5 1 VC 0.00451\r\n> AtomPair CB 25 HA 36 BOUNDED 1.5 5.5 1 VC 0.762\r\n> AtomPair CB 25 HA 37 BOUNDED 1.5 5.5 1 VC 0.199\r\n> AtomPair CB 25 HA 59 BOUNDED 1.5 5.5 1 VC 0.0345\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.22 2.97 CEN mapped automatic NOE: Peak 87\r\n> AtomPair H 23 CB 25 BOUNDED 1.5 5.5 1 VC 0.171\r\n> AtomPair CB 25 H 36 BOUNDED 1.5 5.5 1 VC 0.829\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.72 2.97 CEN mapped automatic NOE: Peak 93\r\n> AtomPair CB 25 CB 39 BOUNDED 1.5 5.5 1 VC 0.0197\r\n> AtomPair CB 25 CB 60 BOUNDED 1.5 5.5 1 VC 0.262\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.8 2.97 CEN mapped automatic NOE: Peak 97\r\n> AtomPair HA 21 CB 25 BOUNDED 1.5 5.5 1 VC 0.0157\r\n> AtomPair HA 22 CB 25 BOUNDED 1.5 5.5 1 VC 0.931\r\n> AtomPair HA 24 CB 25 BOUNDED 1.5 5.5 1 VC 0.0533\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.86 2.97 CEN mapped automatic NOE: Peak 99\r\n> AtomPair H 6 CB 25 BOUNDED 1.5 5.5 1 VC 0.00482\r\n> AtomPair CB 25 H 31 BOUNDED 1.5 5.5 1 VC 0.121\r\n> AtomPair CB 25 H 37 BOUNDED 1.5 5.5 1 VC 0.846\r\n> AtomPair CB 25 H 40 BOUNDED 1.5 5.5 1 VC 0.0278\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.06 2.97 CEN mapped automatic NOE: Peak 101\r\n> AtomPair CB 5 CB 25 BOUNDED 1.5 5.5 1 VC 0.0101\r\n> AtomPair CB 22 CB 25 BOUNDED 1.5 5.5 1 VC 0.583\r\n> AtomPair CB 25 CB 28 BOUNDED 1.5 5.5 1 VC 0.379\r\n> AtomPair CB 25 CB 37 BOUNDED 1.5 5.5 1 VC 0.0274\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.45 2.97 CEN mapped automatic NOE: Peak 112\r\n> AtomPair CB 37 CB 62 BOUNDED 1.5 5.5 1 VC 0.0299\r\n> AtomPair CB 37 CB 63 BOUNDED 1.5 5.5 1 VC 0.97\r\n262c266\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.44 2.96 CEN mapped automatic NOE: Peak 114\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.65 2.97 CEN mapped automatic NOE: Peak 114\r\n266,304c270,307\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.24 2.96 CEN mapped automatic NOE: Peak 116\r\n< AtomPair CB 5 HA 11 BOUNDED 1.5 5.5 1 VC 0.00774\r\n< AtomPair CB 5 HA 12 BOUNDED 1.5 5.5 1 VC 0.977\r\n< AtomPair CB 5 HA 16 BOUNDED 1.5 5.5 1 VC 0.00299\r\n< AtomPair CB 5 HA 23 BOUNDED 1.5 5.5 1 VC 0.0126\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.2 2.96 CEN mapped automatic NOE: Peak 117\r\n< AtomPair CB 5 HA 7 BOUNDED 1.5 5.5 1 VC 0.0736\r\n< AtomPair CB 5 HA 14 BOUNDED 1.5 5.5 1 VC 0.926\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.47 2.96 CEN mapped automatic NOE: Peak 119\r\n< AtomPair CB 5 H 14 BOUNDED 1.5 5.5 1 VC 0.394\r\n< AtomPair CB 5 H 24 BOUNDED 1.5 5.5 1 VC 0.449\r\n< AtomPair CB 5 H 25 BOUNDED 1.5 5.5 1 VC 0.157\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.44 2.96 CEN mapped automatic NOE: Peak 127\r\n< AtomPair CB 5 CB 13 BOUNDED 1.5 5.5 1 VC 0.984\r\n< AtomPair CB 5 CB 14 BOUNDED 1.5 5.5 1 VC 0.0139\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.46 2.96 CEN mapped automatic NOE: Peak 128\r\n< AtomPair CB 5 CB 13 BOUNDED 1.5 5.5 1 VC 0.847\r\n< AtomPair CB 5 CB 15 BOUNDED 1.5 5.5 1 VC 0.153\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.57 2.96 CEN mapped automatic NOE: Peak 134\r\n< AtomPair CB 3 CB 13 BOUNDED 1.5 5.5 1 VC 0.00264\r\n< AtomPair CB 3 CB 15 BOUNDED 1.5 5.5 1 VC 0.997\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.24 2.96 CEN mapped automatic NOE: Peak 140\r\n< AtomPair CB 3 CB 14 BOUNDED 1.5 5.5 1 VC 0.0156\r\n< AtomPair CB 3 CB 15 BOUNDED 1.5 5.5 1 VC 0.207\r\n< AtomPair CB 3 CB 19 BOUNDED 1.5 5.5 1 VC 0.749\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.05 2.96 CEN mapped automatic NOE: Peak 142\r\n< AtomPair CB 3 HA 17 BOUNDED 1.5 5.5 1 VC 0.988\r\n< AtomPair CB 3 CB 54 BOUNDED 1.5 5.5 1 VC 0.0119\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 5.83 2.96 CEN mapped automatic NOE: Peak 145\r\n< AtomPair CB 3 CB 16 BOUNDED 1.5 5.5 1 VC 0.00665\r\n< AtomPair CB 3 CB 17 BOUNDED 1.5 5.5 1 VC 0.993\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.52 2.97 CEN mapped automatic NOE: Peak 116\r\n> AtomPair CB 5 HA 11 BOUNDED 1.5 5.5 1 VC 0.00773\r\n> AtomPair CB 5 HA 12 BOUNDED 1.5 5.5 1 VC 0.98\r\n> AtomPair CB 5 HA 23 BOUNDED 1.5 5.5 1 VC 0.0128\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.45 2.97 CEN mapped automatic NOE: Peak 117\r\n> AtomPair CB 5 HA 7 BOUNDED 1.5 5.5 1 VC 0.0787\r\n> AtomPair CB 5 HA 14 BOUNDED 1.5 5.5 1 VC 0.921\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.74 2.97 CEN mapped automatic NOE: Peak 119\r\n> AtomPair CB 5 H 14 BOUNDED 1.5 5.5 1 VC 0.377\r\n> AtomPair CB 5 H 24 BOUNDED 1.5 5.5 1 VC 0.462\r\n> AtomPair CB 5 H 25 BOUNDED 1.5 5.5 1 VC 0.161\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.62 2.97 CEN mapped automatic NOE: Peak 127\r\n> AtomPair CB 5 CB 13 BOUNDED 1.5 5.5 1 VC 0.983\r\n> AtomPair CB 5 CB 14 BOUNDED 1.5 5.5 1 VC 0.0132\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 5.75 2.97 CEN mapped automatic NOE: Peak 128\r\n> AtomPair CB 5 CB 13 BOUNDED 1.5 5.5 1 VC 0.923\r\n> AtomPair CB 5 CB 15 BOUNDED 1.5 5.5 1 VC 0.0772\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.76 2.97 CEN mapped automatic NOE: Peak 134\r\n> AtomPair CB 3 CB 13 BOUNDED 1.5 5.5 1 VC 0.00905\r\n> AtomPair CB 3 CB 15 BOUNDED 1.5 5.5 1 VC 0.991\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.41 2.97 CEN mapped automatic NOE: Peak 140\r\n> AtomPair CB 3 CB 14 BOUNDED 1.5 5.5 1 VC 0.0442\r\n> AtomPair CB 3 CB 15 BOUNDED 1.5 5.5 1 VC 0.192\r\n> AtomPair CB 3 CB 19 BOUNDED 1.5 5.5 1 VC 0.698\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.23 2.97 CEN mapped automatic NOE: Peak 142\r\n> AtomPair CB 3 HA 17 BOUNDED 1.5 5.5 1 VC 0.998\r\n> AtomPair CB 3 CB 54 BOUNDED 1.5 5.5 1 VC 0.00179\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 6.08 2.97 CEN mapped automatic NOE: Peak 145\r\n> AtomPair CB 3 CB 16 BOUNDED 1.5 5.5 1 VC 0.012\r\n> AtomPair CB 3 CB 17 BOUNDED 1.5 5.5 1 VC 0.988\r\n306,307c309,310\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.95 2.96 CEN mapped automatic NOE: Peak 14\r\n< AtomPair CB 50 CB 51 BOUNDED 1.5 5.5 1 VC 0.00792\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.93 2.97 CEN mapped automatic NOE: Peak 14\r\n> AtomPair CB 50 CB 51 BOUNDED 1.5 5.5 1 VC 0.0081\r\n310,311c313,314\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.31 2.96 CEN mapped automatic NOE: Peak 21\r\n< AtomPair H 40 CB 50 BOUNDED 1.5 5.5 1 VC 0.0011\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.29 2.97 CEN mapped automatic NOE: Peak 21\r\n> AtomPair H 40 CB 50 BOUNDED 1.5 5.5 1 VC 0.00108\r\n313c316\r\n< AtomPair CB 50 H 54 BOUNDED 1.5 5.5 1 VC 0.00225\r\n---\r\n> AtomPair CB 50 H 54 BOUNDED 1.5 5.5 1 VC 0.00232\r\n315c318\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.21 2.96 CEN mapped automatic NOE: Peak 48\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.19 2.97 CEN mapped automatic NOE: Peak 48\r\n317c320\r\n< AtomPair CB 24 CB 28 BOUNDED 1.5 5.5 1 VC 0.0178\r\n---\r\n> AtomPair CB 24 CB 28 BOUNDED 1.5 5.5 1 VC 0.0181\r\n319,342c322,349\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.2 2.96 CEN mapped automatic NOE: Peak 53\r\n< AtomPair CB 5 CB 24 BOUNDED 1.5 5.5 1 VC 0.629\r\n< AtomPair CB 24 CB 28 BOUNDED 1.5 5.5 1 VC 0.0752\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4 2.96 CEN mapped automatic NOE: Peak 59\r\n< AtomPair CB 6 HA 12 BOUNDED 1.5 5.5 1 VC 0.926\r\n< AtomPair HA 12 CB 24 BOUNDED 1.5 5.5 1 VC 0.0115\r\n< AtomPair CB 24 HA 58 BOUNDED 1.5 5.5 1 VC 0.0626\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.83 2.96 CEN mapped automatic NOE: Peak 62\r\n< AtomPair CB 5 CB 6 BOUNDED 1.5 5.5 1 VC 0.00226\r\n< AtomPair CB 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.784\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.9 2.96 CEN mapped automatic NOE: Peak 74\r\n< AtomPair CB 22 CB 26 BOUNDED 1.5 5.5 1 VC 0.896\r\n< AtomPair CB 26 CB 28 BOUNDED 1.5 5.5 1 VC 0.104\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 4.77 2.96 CEN mapped automatic NOE: Peak 82\r\n< AtomPair CB 47 CB 50 BOUNDED 1.5 5.5 1 VC 0.975\r\n< AtomPair CB 49 CB 50 BOUNDED 1.5 5.5 1 VC 0.0247\r\n< End_AmbiguousNMRConstraint\r\n< AmbiguousNMRConstraint BOUNDED 1.5 3.7 2.96 CEN mapped automatic NOE: Peak 93\r\n< AtomPair CB 46 CB 50 BOUNDED 1.5 5.5 1 VC 0.98\r\n< AtomPair CB 47 CB 50 BOUNDED 1.5 5.5 1 VC 0.00497\r\n---\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.17 2.97 CEN mapped automatic NOE: Peak 53\r\n> AtomPair CB 5 CB 24 BOUNDED 1.5 5.5 1 VC 0.626\r\n> AtomPair CB 24 CB 28 BOUNDED 1.5 5.5 1 VC 0.0753\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.97 2.97 CEN mapped automatic NOE: Peak 59\r\n> AtomPair CB 6 HA 12 BOUNDED 1.5 5.5 1 VC 0.925\r\n> AtomPair HA 12 CB 24 BOUNDED 1.5 5.5 1 VC 0.0102\r\n> AtomPair CB 24 HA 58 BOUNDED 1.5 5.5 1 VC 0.0648\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.8 2.97 CEN mapped automatic NOE: Peak 62\r\n> AtomPair CB 5 CB 6 BOUNDED 1.5 5.5 1 VC 0.00561\r\n> AtomPair CB 6 CB 12 BOUNDED 1.5 5.5 1 VC 0.451\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.63 2.97 CEN mapped automatic NOE: Peak 68\r\n> AtomPair CB 4 CB 6 BOUNDED 1.5 5.5 1 VC 0.0304\r\n> AtomPair CB 6 CB 57 BOUNDED 1.5 5.5 1 VC 0.377\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.87 2.97 CEN mapped automatic NOE: Peak 74\r\n> AtomPair CB 22 CB 26 BOUNDED 1.5 5.5 1 VC 0.926\r\n> AtomPair CB 26 CB 28 BOUNDED 1.5 5.5 1 VC 0.074\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 4.75 2.97 CEN mapped automatic NOE: Peak 82\r\n> AtomPair CB 47 CB 50 BOUNDED 1.5 5.5 1 VC 0.984\r\n> AtomPair CB 49 CB 50 BOUNDED 1.5 5.5 1 VC 0.0157\r\n> End_AmbiguousNMRConstraint\r\n> AmbiguousNMRConstraint BOUNDED 1.5 3.69 2.97 CEN mapped automatic NOE: Peak 93\r\n> AtomPair CB 46 CB 50 BOUNDED 1.5 5.5 1 VC 0.933\r\n> AtomPair CB 47 CB 50 BOUNDED 1.5 5.5 1 VC 0.00245\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/noe_assignment/log_cycle_2 /home/benchmark/working_dir/commits:20348/noe_assignment/log_cycle_2\r\n120,150d119\r\n< core.pose.util: [ ERROR ] can't find atom QE in residue ARG, residue has 11 heavy atoms.\r\n< core.pose.util: [ ERROR ] atom names are: \r\n< core.pose.util: [ ERROR ] 1 ' N '\r\n< core.pose.util: [ ERROR ] 2 ' CA '\r\n< core.pose.util: [ ERROR ] 3 ' C '\r\n< core.pose.util: [ ERROR ] 4 ' O '\r\n< core.pose.util: [ ERROR ] 5 ' CB '\r\n< core.pose.util: [ ERROR ] 6 ' CG '\r\n< core.pose.util: [ ERROR ] 7 ' CD '\r\n< core.pose.util: [ ERROR ] 8 ' NE '\r\n< core.pose.util: [ ERROR ] 9 ' CZ '\r\n< core.pose.util: [ ERROR ] 10 ' NH1'\r\n< core.pose.util: [ ERROR ] 11 ' NH2'\r\n< core.pose.util: [ ERROR ] 12 ' H '\r\n< core.pose.util: [ ERROR ] 13 ' HA '\r\n< core.pose.util: [ ERROR ] 14 '1HB '\r\n< core.pose.util: [ ERROR ] 15 '2HB '\r\n< core.pose.util: [ ERROR ] 16 '1HG '\r\n< core.pose.util: [ ERROR ] 17 '2HG '\r\n< core.pose.util: [ ERROR ] 18 '1HD '\r\n< core.pose.util: [ ERROR ] 19 '2HD '\r\n< core.pose.util: [ ERROR ] 20 ' HE '\r\n< core.pose.util: [ ERROR ] 21 '1HH1'\r\n< core.pose.util: [ ERROR ] 22 '2HH1'\r\n< core.pose.util: [ ERROR ] 23 '1HH2'\r\n< core.pose.util: [ ERROR ] 24 '2HH2'\r\n< protocols.noesy_assign.DistanceScoreMover: [ ERROR ] while setting up constraints in DistanceScoreMover: \r\n< \r\n< File: src/core/pose/util.cc:690\r\n< Atom 'QE 14' not found\r\n< protocols.noesy_assign.DistanceScoreMover: [ ERROR ] \r\n171c140\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.217391 1e+10\r\n---\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.255474 1e+10\r\n173,180c142,147\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.0181159 3.16228e+12\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.0434783 1.77828e+11\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.123188 4.21697e+10\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.17029 2.05353e+10\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.141304 2.94273e+10\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.155797 2.45824e+10\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.144928 2.6896e+10\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.148551 2.57132e+10\r\n---\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.0218978 3.16228e+12\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.0547445 1.77828e+11\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.142336 4.21697e+10\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.193431 2.05353e+10\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.160584 2.94273e+10\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.145985 3.52269e+10\r\n185c152\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.685185 100000\r\n---\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.703704 100000\r\n187c154\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.401235 1.77828e+06\r\n---\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.41358 1.77828e+06\r\n189,193c156,157\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.191358 1.53993e+07\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.160494 2.20673e+07\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.123457 2.64165e+07\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.135802 2.41442e+07\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.148148 2.30824e+07\r\n---\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.209877 1.53993e+07\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.148148 2.20673e+07\r\n253,254c217,218\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.0245902 1.77828e+11\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.0737705 4.21697e+10\r\n---\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.0204918 1.77828e+11\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.0778689 4.21697e+10\r\n256,258c220\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.168033 1.43301e+10\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.143443 1.71544e+10\r\n< protocols.noesy_assign.crosspeaks: 0.15 0.151639 1.56788e+10\r\n---\r\n> protocols.noesy_assign.crosspeaks: 0.15 0.151639 1.43301e+10\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/noe_assignment/peaks_cycle1.dat /home/benchmark/working_dir/commits:20348/noe_assignment/peaks_cycle1.dat\r\n33c33\r\n< 16 123.219 20.741 -2.000 8.729 1 U 5.830E+06 0.000E+00 e 0 N 2 CB 19 QB 19 H 2 #VC 1.000 #W 0.06 1.00 1.00 0.95 0.27 0.27 -1.00 | 0.02 0.25 5 LOW_AMBIG -1.00 #d 6.4621 #eliminated: Network\r\n---\r\n> 16 123.219 20.741 -2.000 8.729 1 U 5.830E+06 0.000E+00 e 0 N 2 CB 19 QB 19 H 2 #VC 1.000 #W 0.06 1.00 1.00 0.95 0.26 0.26 -1.00 | 0.02 0.25 5 LOW_AMBIG -1.00 #d 6.4621 #eliminated: Network\r\n41,42c41,42\r\n< 18 123.247 25.412 -2.000 8.729 1 U 1.380E+06 0.000E+00 e 0 N 2 CG 9 HG2 9 H 2 #VC 0.000 #W 0.08 1.00 1.00 0.05 0.00 0.00 -1.00 | 0.00 0.00 5 LOW_AMBIG -1.00 #d 0 #eliminated: MinPeakVol\r\n< N 2 CG 9 HG3 9 H 2 #VC 0.000 #W 0.08 1.00 1.00 0.04 0.00 0.00 -1.00 \r\n---\r\n> 18 123.247 25.412 -2.000 8.729 1 U 1.380E+06 0.000E+00 e 0 N 2 CG 9 HG2 9 H 2 #VC 0.000 #W 0.08 1.00 1.00 0.04 0.00 0.00 -1.00 | 0.00 0.00 5 LOW_AMBIG -1.00 #d 0 #eliminated: MinPeakVol\r\n> N 2 CG 9 HG3 9 H 2 #VC 0.000 #W 0.08 1.00 1.00 0.05 0.00 0.00 -1.00 \r\n207c207\r\n< 3 104.802 7.137 8.870 1 U 4.296E+06 0.000E+00 e 0 N 43 HZ 24 H 43 #VC 0.000 #W 0.40 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.74 0.65 4 MED_UNAMBIG -1.00 #d 3.92381\r\n---\r\n> 3 104.802 7.137 8.870 1 U 4.296E+06 0.000E+00 e 0 N 43 HZ 24 H 43 #VC 0.000 #W 0.40 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.74 0.65 4 MED_UNAMBIG -1.00 #d 3.86543\r\n209,210c209,210\r\n< N 43 HD2 43 H 43 #VC 1.000 #W 0.99 15.00 10.00 1.00 5.92 81.42 -1.00 \r\n< 4 104.808 1.678 8.875 1 U 7.309E+06 0.000E+00 e 0 N 43 HB3 9 H 43 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.42 0.47 3 MED_AMBIG -1.00 #d 3.64011\r\n---\r\n> N 43 HD2 43 H 43 #VC 1.000 #W 0.99 15.00 10.00 1.00 5.91 81.33 -1.00 \r\n> 4 104.808 1.678 8.875 1 U 7.309E+06 0.000E+00 e 0 N 43 HB3 9 H 43 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.42 0.47 3 MED_AMBIG -1.00 #d 3.57877\r\n214,215c214,215\r\n< N 43 HB3 44 H 43 #VC 0.844 #W 0.92 1.00 1.00 0.80 5.07 32.62 -1.00 \r\n< N 43 QD 44 H 43 #VC 0.156 #W 0.66 1.00 1.00 0.19 5.59 32.62 -1.00 \r\n---\r\n> N 43 HB3 44 H 43 #VC 0.866 #W 0.92 1.00 1.00 0.83 5.03 32.47 -1.00 \r\n> N 43 QD 44 H 43 #VC 0.134 #W 0.66 1.00 1.00 0.16 5.59 32.47 -1.00 \r\n219c219\r\n< N 43 HB3 8 H 43 #VC 0.000 #W 0.26 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n---\r\n> N 43 HB3 8 H 43 #VC 0.000 #W 0.26 1.00 1.00 0.10 0.00 0.00 -1.00 \r\n221,222c221,222\r\n< N 43 HB2 57 H 43 #VC 0.000 #W 0.94 1.00 1.00 0.99 0.00 0.00 -1.00 \r\n< 6 104.810 0.719 8.874 1 U 7.768E+06 0.000E+00 e 0 N 43 HG13 12 H 43 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.21 0.38 5 LOW_AMBIG -1.00 #d 3.55495\r\n---\r\n> N 43 HB2 57 H 43 #VC 0.000 #W 0.94 1.00 1.00 0.90 0.00 0.00 -1.00 \r\n> 6 104.810 0.719 8.874 1 U 7.768E+06 0.000E+00 e 0 N 43 HG13 12 H 43 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.23 0.38 5 LOW_AMBIG -1.00 #d 3.50206\r\n226c226\r\n< N 43 QG1 41 H 43 #VC 1.000 #W 0.63 1.00 1.00 0.97 5.25 22.67 -1.00 \r\n---\r\n> N 43 QG1 41 H 43 #VC 1.000 #W 0.63 1.00 1.00 0.97 5.28 22.80 -1.00 \r\n229,230c229,230\r\n< 7 104.822 5.016 8.870 1 U 4.948E+06 0.000E+00 e 0 N 43 HA 40 H 43 #VC 1.000 #W 0.93 1.00 1.00 1.00 5.59 40.49 -1.00 | 5.22 0.49 4 MED_UNAMBIG -1.00 #d 3.83249\r\n< 8 104.824 1.423 8.869 1 U 9.070E+06 0.000E+00 e 0 N 43 HG3 9 H 43 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.24 0.49 3 MED_AMBIG -1.00 #d 3.46432\r\n---\r\n> 7 104.822 5.016 8.870 1 U 4.948E+06 0.000E+00 e 0 N 43 HA 40 H 43 #VC 1.000 #W 0.93 1.00 1.00 1.00 5.69 41.10 -1.00 | 5.31 0.50 4 MED_UNAMBIG -1.00 #d 3.77546\r\n> 8 104.824 1.423 8.869 1 U 9.070E+06 0.000E+00 e 0 N 43 HG3 9 H 43 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.32 0.50 3 MED_AMBIG -1.00 #d 3.41277 #eliminated: DistViol 2 (2) violated by >1.91143A (1.5A) \r\n233,234c233,234\r\n< N 43 HD3 40 H 43 #VC 0.872 #W 0.96 1.00 1.00 0.84 5.66 40.49 -1.00 \r\n< N 43 HG2 44 H 43 #VC 0.128 #W 0.79 1.00 1.00 0.15 5.63 32.62 -1.00 \r\n---\r\n> N 43 HD3 40 H 43 #VC 0.881 #W 0.96 1.00 1.00 0.85 5.75 41.10 -1.00 \r\n> N 43 HG2 44 H 43 #VC 0.119 #W 0.79 1.00 1.00 0.14 5.61 32.47 -1.00 \r\n236c236\r\n< 9 104.824 3.924 8.877 1 U 2.305E+08 0.000E+00 e 0 N 43 HA 17 H 43 #VC 0.000 #W 0.23 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.02 0.50 4 MED_UNAMBIG -1.00 #d 2.02041\r\n---\r\n> 9 104.824 3.924 8.877 1 U 2.305E+08 0.000E+00 e 0 N 43 HA 17 H 43 #VC 0.000 #W 0.23 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.02 0.50 4 MED_UNAMBIG -1.00 #d 1.99035\r\n239c239\r\n< N 43 HA 43 H 43 #VC 1.000 #W 0.95 1.00 10.00 1.00 6.93 81.42 -1.00 \r\n---\r\n> N 43 HA 43 H 43 #VC 1.000 #W 0.95 1.00 10.00 1.00 6.92 81.33 -1.00 \r\n242c242\r\n< 10 104.824 1.527 8.873 1 U 1.396E+07 0.000E+00 e 0 N 43 QG2 7 H 43 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.21 0.49 3 MED_AMBIG -1.00 #d 3.22605\r\n---\r\n> 10 104.824 1.527 8.873 1 U 1.396E+07 0.000E+00 e 0 N 43 QG2 7 H 43 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.39 0.43 5 LOW_AMBIG -1.00 #d 3.17863\r\n249,252c249,252\r\n< N 43 HB2 40 H 43 #VC 0.747 #W 0.91 1.00 1.00 0.74 5.73 40.49 -1.00 \r\n< N 43 HD2 40 H 43 #VC 0.246 #W 0.96 1.00 1.00 0.22 6.09 40.49 -1.00 \r\n< N 43 QB 45 H 43 #VC 0.006 #W 0.91 1.00 1.00 0.02 1.46 3.72 -1.00 \r\n< N 43 HG 45 H 43 #VC 0.000 #W 0.39 1.00 1.00 0.00 1.46 3.72 -1.00 \r\n---\r\n> N 43 HB2 40 H 43 #VC 0.450 #W 0.91 1.00 1.00 0.44 6.02 41.10 -1.00 \r\n> N 43 HD2 40 H 43 #VC 0.541 #W 0.96 1.00 1.00 0.51 5.96 41.10 -1.00 \r\n> N 43 QB 45 H 43 #VC 0.008 #W 0.91 1.00 1.00 0.03 1.45 3.70 -1.00 \r\n> N 43 HG 45 H 43 #VC 0.001 #W 0.39 1.00 1.00 0.01 1.45 3.70 -1.00 \r\n255,256c255,256\r\n< 11 104.838 9.541 8.872 1 U 7.175E+07 0.000E+00 e 0 N 43 H 42 H 43 #VC 1.000 #W 0.84 1.00 1.00 1.00 6.62 28.29 -1.00 | 5.57 0.50 4 MED_UNAMBIG -1.00 #d 2.45423\r\n< 12 104.839 4.796 8.874 1 U 4.894E+07 0.000E+00 e 0 N 43 HA 2 H 43 #VC 0.000 #W 0.91 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.34 0.27 5 LOW_AMBIG -1.00 #d 2.61582\r\n---\r\n> 11 104.838 9.541 8.872 1 U 7.175E+07 0.000E+00 e 0 N 43 H 42 H 43 #VC 1.000 #W 0.84 1.00 1.00 1.00 6.62 28.29 -1.00 | 5.57 0.50 4 MED_UNAMBIG -1.00 #d 2.41771\r\n> 12 104.839 4.796 8.874 1 U 4.894E+07 0.000E+00 e 0 N 43 HA 2 H 43 #VC 0.000 #W 0.91 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.36 0.27 5 LOW_AMBIG -1.00 #d 2.5769\r\n259c259\r\n< N 43 HA 41 H 43 #VC 1.000 #W 0.40 1.00 1.00 0.99 5.93 22.67 -1.00 \r\n---\r\n> N 43 HA 41 H 43 #VC 1.000 #W 0.40 1.00 1.00 0.99 5.96 22.80 -1.00 \r\n261c261\r\n< 14 104.839 4.649 8.873 1 U 1.905E+07 0.000E+00 e 0 N 43 HA 13 H 43 #VC 0.000 #W 0.32 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.05 0.44 5 LOW_AMBIG -1.00 #d 3.06128 #eliminated: DistViol 2 (2) violated by >2.30713A (1.5A) \r\n---\r\n> 14 104.839 4.649 8.873 1 U 1.905E+07 0.000E+00 e 0 N 43 HA 13 H 43 #VC 0.000 #W 0.32 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.03 0.44 5 LOW_AMBIG -1.00 #d 3.01573 #eliminated: DistViol 2 (2) violated by >2.35268A (1.5A) \r\n264c264\r\n< N 43 HA 44 H 43 #VC 1.000 #W 0.93 1.00 1.00 0.88 4.99 32.62 -1.00 \r\n---\r\n> N 43 HA 44 H 43 #VC 1.000 #W 0.93 1.00 1.00 0.88 4.96 32.47 -1.00 \r\n273c273\r\n< 15 104.841 4.021 8.873 1 U 1.159E+08 0.000E+00 e 0 N 43 HA 21 H 43 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.60 0.50 4 MED_UNAMBIG -1.00 #d 2.26571\r\n---\r\n> 15 104.841 4.021 8.873 1 U 1.159E+08 0.000E+00 e 0 N 43 HA 21 H 43 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.60 0.50 4 MED_UNAMBIG -1.00 #d 2.232\r\n281,282c281,282\r\n< 16 104.842 7.727 8.873 1 U 6.919E+07 0.000E+00 e 0 N 43 H 29 H 43 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.88 0.49 4 MED_UNAMBIG -1.00 #d 2.46914\r\n< N 43 H 44 H 43 #VC 1.000 #W 0.86 1.00 1.00 1.00 5.67 32.62 -1.00 \r\n---\r\n> 16 104.842 7.727 8.873 1 U 6.919E+07 0.000E+00 e 0 N 43 H 29 H 43 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.86 0.49 4 MED_UNAMBIG -1.00 #d 2.4324\r\n> N 43 H 44 H 43 #VC 1.000 #W 0.86 1.00 1.00 1.00 5.64 32.47 -1.00 \r\n285c285\r\n< 17 104.844 1.204 8.872 1 U 2.964E+07 0.000E+00 e 0 N 43 QG 13 H 43 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.31 0.29 5 LOW_AMBIG -1.00 #d 2.84384\r\n---\r\n> 17 104.844 1.204 8.872 1 U 2.964E+07 0.000E+00 e 0 N 43 QG 13 H 43 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.65 0.37 5 LOW_AMBIG -1.00 #d 2.80153\r\n288,291c288,291\r\n< N 43 HB3 40 H 43 #VC 0.469 #W 0.89 1.00 1.00 0.38 5.91 40.49 -1.00 \r\n< N 43 HG2 40 H 43 #VC 0.439 #W 0.71 1.00 1.00 0.45 5.93 40.49 -1.00 \r\n< N 43 HB 41 H 43 #VC 0.092 #W 0.39 1.00 1.00 0.16 6.25 22.67 -1.00 \r\n< 18 104.844 3.719 8.873 1 U 2.738E+07 0.000E+00 e 0 N 43 HA3 10 H 43 #VC 0.000 #W 0.32 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.29 0.50 4 MED_UNAMBIG -1.00 #d 2.88169\r\n---\r\n> N 43 HB3 40 H 43 #VC 0.509 #W 0.89 1.00 1.00 0.45 5.98 41.10 -1.00 \r\n> N 43 HG2 40 H 43 #VC 0.468 #W 0.71 1.00 1.00 0.51 6.01 41.10 -1.00 \r\n> N 43 HB 41 H 43 #VC 0.023 #W 0.39 1.00 1.00 0.04 6.28 22.80 -1.00 \r\n> 18 104.844 3.719 8.873 1 U 2.738E+07 0.000E+00 e 0 N 43 HA3 10 H 43 #VC 0.000 #W 0.32 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.36 0.50 4 MED_UNAMBIG -1.00 #d 2.83881\r\n294c294\r\n< N 43 HB2 43 H 43 #VC 1.000 #W 0.82 1.00 10.00 0.99 6.25 81.42 -1.00 \r\n---\r\n> N 43 HB2 43 H 43 #VC 1.000 #W 0.82 1.00 10.00 1.00 6.24 81.33 -1.00 \r\n298c298\r\n< 19 104.844 3.419 8.873 1 U 2.236E+07 0.000E+00 e 0 N 43 HA3 18 H 43 #VC 0.000 #W 0.32 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.40 0.50 4 MED_UNAMBIG -1.00 #d 2.98062\r\n---\r\n> 19 104.844 3.419 8.873 1 U 2.236E+07 0.000E+00 e 0 N 43 HA3 18 H 43 #VC 0.000 #W 0.32 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.39 0.50 4 MED_UNAMBIG -1.00 #d 2.93627\r\n300,301c300,301\r\n< N 43 HB3 43 H 43 #VC 1.000 #W 0.82 1.00 10.00 1.00 6.25 81.42 -1.00 \r\n< 20 104.884 2.830 8.870 1 U 9.549E+06 0.000E+00 e 0 N 43 HB3 24 H 43 #VC 0.000 #W 0.62 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.67 0.40 5 LOW_AMBIG -1.00 #d 3.43473\r\n---\r\n> N 43 HB3 43 H 43 #VC 1.000 #W 0.82 1.00 10.00 1.00 6.24 81.33 -1.00 \r\n> 20 104.884 2.830 8.870 1 U 9.549E+06 0.000E+00 e 0 N 43 HB3 24 H 43 #VC 0.000 #W 0.62 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.67 0.40 5 LOW_AMBIG -1.00 #d 3.38362\r\n304c304\r\n< 21 104.892 2.984 8.874 1 U 8.345E+06 0.000E+00 e 0 N 43 QE 9 H 43 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.04 0.33 5 LOW_AMBIG -1.00 #d 3.51835\r\n---\r\n> 21 104.892 2.984 8.874 1 U 8.345E+06 0.000E+00 e 0 N 43 QE 9 H 43 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.04 0.33 5 LOW_AMBIG -1.00 #d 3.46521\r\n307,314c307,314\r\n< N 43 HB2 42 H 43 #VC 0.981 #W 0.51 1.00 1.00 0.98 5.95 28.29 -1.00 \r\n< N 43 QE 44 H 43 #VC 0.019 #W 0.48 1.00 1.00 0.02 5.67 32.62 -1.00 \r\n< 22 104.901 0.949 8.873 1 U 6.414E+06 0.000E+00 e 0 N 43 HG3 40 H 43 #VC 1.000 #W 0.54 1.00 1.00 1.00 5.59 40.49 -1.00 | 3.03 0.34 5 LOW_AMBIG -1.00 #d 3.67026\r\n< 23 104.944 0.517 8.876 1 U 5.477E+06 0.000E+00 e 0 N 43 QG2 41 H 43 #VC 1.000 #W 0.33 1.00 1.00 1.00 5.25 22.67 -1.00 | 1.75 0.26 5 LOW_AMBIG -1.00 #d 3.76815 #eliminated: DistViol 2 (2) violated by >1.75889A (1.5A) \r\n< 24 106.593 3.769 7.963 1 U 6.588E+06 0.000E+00 e 0 N 33 HD2 16 H 33 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.28 0.38 5 LOW_AMBIG -1.00 #d 3.65393\r\n< N 33 HA 25 H 33 #VC 0.052 #W 0.57 1.00 1.00 0.09 1.32 4.58 -1.00 \r\n< N 33 HB3 30 H 33 #VC 0.947 #W 0.90 1.00 1.00 0.88 1.54 5.56 -1.00 \r\n< N 33 HB2 35 H 33 #VC 0.001 #W 0.15 1.00 1.00 0.02 0.64 0.64 -1.00 \r\n---\r\n> N 43 HB2 42 H 43 #VC 0.984 #W 0.51 1.00 1.00 0.98 5.95 28.29 -1.00 \r\n> N 43 QE 44 H 43 #VC 0.016 #W 0.48 1.00 1.00 0.02 5.64 32.47 -1.00 \r\n> 22 104.901 0.949 8.873 1 U 6.414E+06 0.000E+00 e 0 N 43 HG3 40 H 43 #VC 1.000 #W 0.54 1.00 1.00 1.00 5.69 41.10 -1.00 | 3.09 0.35 5 LOW_AMBIG -1.00 #d 3.61565\r\n> 23 104.944 0.517 8.876 1 U 5.477E+06 0.000E+00 e 0 N 43 QG2 41 H 43 #VC 1.000 #W 0.33 1.00 1.00 1.00 5.28 22.80 -1.00 | 1.76 0.26 5 LOW_AMBIG -1.00 #d 3.71208 #eliminated: DistViol 2 (2) violated by >1.81495A (1.5A) \r\n> 24 106.593 3.769 7.963 1 U 6.588E+06 0.000E+00 e 0 N 33 HD2 16 H 33 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.91 0.37 5 LOW_AMBIG -1.00 #d 3.59956\r\n> N 33 HA 25 H 33 #VC 0.058 #W 0.57 1.00 1.00 0.07 1.32 4.58 -1.00 \r\n> N 33 HB3 30 H 33 #VC 0.938 #W 0.90 1.00 1.00 0.83 1.14 4.76 -1.00 \r\n> N 33 HB2 35 H 33 #VC 0.004 #W 0.15 1.00 1.00 0.04 0.64 0.64 -1.00 \r\n317,318c317,318\r\n< N 33 HB3 62 H 33 #VC 0.000 #W 0.35 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n< 25 106.593 4.465 7.963 1 U 7.053E+06 0.000E+00 e 0 N 33 HA 12 H 33 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.63 0.38 5 LOW_AMBIG -1.00 #d 3.61263\r\n---\r\n> N 33 HB3 62 H 33 #VC 0.000 #W 0.35 1.00 1.00 0.06 0.00 0.00 -1.00 \r\n> 25 106.593 4.465 7.963 1 U 7.053E+06 0.000E+00 e 0 N 33 HA 12 H 33 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.57 0.38 5 LOW_AMBIG -1.00 #d 3.55887\r\n321,322c321,322\r\n< N 33 HA 31 H 33 #VC 0.840 #W 0.75 1.00 1.00 0.77 3.80 7.05 -1.00 \r\n< N 33 HA 34 H 33 #VC 0.160 #W 0.97 1.00 1.00 0.22 1.95 3.30 -1.00 \r\n---\r\n> N 33 HA 31 H 33 #VC 0.836 #W 0.75 1.00 1.00 0.77 3.69 6.81 -1.00 \r\n> N 33 HA 34 H 33 #VC 0.164 #W 0.97 1.00 1.00 0.22 1.95 3.30 -1.00 \r\n324c324\r\n< 26 106.594 8.801 7.964 1 U 1.352E+07 0.000E+00 e 0 N 33 H 6 H 33 #VC 0.000 #W 0.86 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.16 0.36 5 LOW_AMBIG -1.00 #d 3.24133\r\n---\r\n> 26 106.594 8.801 7.964 1 U 1.352E+07 0.000E+00 e 0 N 33 H 6 H 33 #VC 0.000 #W 0.86 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.94 0.37 5 LOW_AMBIG -1.00 #d 3.1931\r\n326,327c326,327\r\n< N 33 H 30 H 33 #VC 0.394 #W 0.86 1.00 1.00 0.53 1.88 5.56 -1.00 \r\n< N 33 H 31 H 33 #VC 0.606 #W 0.86 1.00 1.00 0.47 3.25 7.05 -1.00 \r\n---\r\n> N 33 H 30 H 33 #VC 0.353 #W 0.86 1.00 1.00 0.53 1.51 4.76 -1.00 \r\n> N 33 H 31 H 33 #VC 0.647 #W 0.86 1.00 1.00 0.47 3.12 6.81 -1.00 \r\n331,334c331,334\r\n< 27 106.596 1.734 7.959 1 U 6.499E+06 0.000E+00 e 0 N 33 HB 3 H 33 #VC 0.000 #W 0.78 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.31 0.37 5 LOW_AMBIG -1.00 #d 3.66222 #eliminated: DistViol 2 (2) violated by >3.83318A (1.5A) \r\n< N 33 HB3 9 H 33 #VC 0.000 #W 0.49 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< N 33 QD 9 H 33 #VC 0.000 #W 0.24 1.00 1.00 0.03 0.00 0.00 -1.00 \r\n< N 33 HB2 28 H 33 #VC 1.000 #W 0.73 1.00 1.00 0.90 2.00 9.00 -1.00 \r\n---\r\n> 27 106.596 1.734 7.959 1 U 6.499E+06 0.000E+00 e 0 N 33 HB 3 H 33 #VC 0.000 #W 0.78 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.36 0.37 5 LOW_AMBIG -1.00 #d 3.60773\r\n> N 33 HB3 9 H 33 #VC 0.000 #W 0.49 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n> N 33 QD 9 H 33 #VC 0.000 #W 0.24 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n> N 33 HB2 28 H 33 #VC 1.000 #W 0.73 1.00 1.00 0.94 2.00 9.00 -1.00 \r\n336,338c336,338\r\n< N 33 HB3 59 H 33 #VC 0.000 #W 0.96 1.00 1.00 0.05 0.00 0.00 -1.00 \r\n< 28 106.596 7.869 7.957 1 U 5.379E+07 0.000E+00 e 0 N 33 H 27 H 33 #VC 0.000 #W 0.86 1.00 1.00 0.00 1.95 3.21 -1.00 | 5.87 0.50 4 MED_UNAMBIG -1.00 #d 2.57504\r\n< N 33 H 32 H 33 #VC 1.000 #W 1.00 1.00 1.00 1.00 5.88 32.76 -1.00 \r\n---\r\n> N 33 HB3 59 H 33 #VC 0.000 #W 0.96 1.00 1.00 0.04 0.00 0.00 -1.00 \r\n> 28 106.596 7.869 7.957 1 U 5.379E+07 0.000E+00 e 0 N 33 H 27 H 33 #VC 0.000 #W 0.86 1.00 1.00 0.00 1.95 3.21 -1.00 | 5.87 0.50 4 MED_UNAMBIG -1.00 #d 2.53673\r\n> N 33 H 32 H 33 #VC 1.000 #W 1.00 1.00 1.00 1.00 5.89 32.81 -1.00 \r\n340c340\r\n< 29 106.596 1.469 7.959 1 U 1.101E+07 0.000E+00 e 0 N 33 HG3 9 H 33 #VC 0.000 #W 0.90 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.35 0.46 4 MED_UNAMBIG -1.00 #d 3.35419\r\n---\r\n> 29 106.596 1.469 7.959 1 U 1.101E+07 0.000E+00 e 0 N 33 HG3 9 H 33 #VC 0.000 #W 0.90 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.33 0.46 4 MED_UNAMBIG -1.00 #d 3.30428\r\n346c346\r\n< N 33 HG 32 H 33 #VC 0.984 #W 0.86 1.00 1.00 0.95 5.26 32.76 -1.00 \r\n---\r\n> N 33 HG 32 H 33 #VC 0.984 #W 0.86 1.00 1.00 0.94 5.27 32.81 -1.00 \r\n350,351c350,351\r\n< 30 106.603 4.284 7.959 1 U 8.244E+06 0.000E+00 e 0 N 33 HA 3 H 33 #VC 0.000 #W 0.96 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.23 0.37 5 LOW_AMBIG -1.00 #d 3.51989 #eliminated: DistViol 2 (2) violated by >4.06238A (1.5A) \r\n< N 33 HA2 10 H 33 #VC 0.000 #W 0.49 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n---\r\n> 30 106.603 4.284 7.959 1 U 8.244E+06 0.000E+00 e 0 N 33 HA 3 H 33 #VC 0.000 #W 0.96 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.23 0.37 5 LOW_AMBIG -1.00 #d 3.46752 #eliminated: DistViol 2 (2) violated by >4.11475A (1.5A) \r\n> N 33 HA2 10 H 33 #VC 0.000 #W 0.49 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n355,357c355,357\r\n< 31 106.605 0.865 7.956 1 U 1.301E+07 0.000E+00 e 0 N 33 QD2 15 H 33 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.11 0.43 5 LOW_AMBIG -1.00 #d 3.26216\r\n< N 33 QD1 32 H 33 #VC 0.545 #W 0.97 1.00 1.00 0.52 5.52 32.76 -1.00 \r\n< N 33 QD2 32 H 33 #VC 0.455 #W 0.97 1.00 1.00 0.43 5.58 32.76 -1.00 \r\n---\r\n> 31 106.605 0.865 7.956 1 U 1.301E+07 0.000E+00 e 0 N 33 QD2 15 H 33 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.12 0.43 5 LOW_AMBIG -1.00 #d 3.21363\r\n> N 33 QD1 32 H 33 #VC 0.545 #W 0.97 1.00 1.00 0.52 5.53 32.81 -1.00 \r\n> N 33 QD2 32 H 33 #VC 0.455 #W 0.97 1.00 1.00 0.43 5.59 32.81 -1.00 \r\n364c364\r\n< 32 106.608 3.433 7.958 1 U 1.056E+08 0.000E+00 e 0 N 33 QA 33 H 33 #VC 1.000 #W 0.99 1.00 10.00 1.00 2.35 4.70 -1.00 | 19.71 0.50 4 MED_UNAMBIG -1.00 #d 2.58293\r\n---\r\n> 32 106.608 3.433 7.958 1 U 1.056E+08 0.000E+00 e 0 N 33 QA 33 H 33 #VC 1.000 #W 0.99 1.00 10.00 1.00 2.35 4.71 -1.00 | 19.71 0.50 4 MED_UNAMBIG -1.00 #d 2.5445\r\n366c366\r\n< 34 106.613 1.583 7.959 1 U 5.758E+07 0.000E+00 e 0 N 33 HG2 9 H 33 #VC 0.000 #W 0.25 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.15 0.49 4 MED_UNAMBIG -1.00 #d 2.85767\r\n---\r\n> 34 106.613 1.583 7.959 1 U 5.758E+07 0.000E+00 e 0 N 33 HG2 9 H 33 #VC 0.000 #W 0.25 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.16 0.49 4 MED_UNAMBIG -1.00 #d 2.81515\r\n370c370\r\n< N 33 QB 32 H 33 #VC 1.000 #W 0.98 1.00 1.00 1.00 5.26 32.76 -1.00 \r\n---\r\n> N 33 QB 32 H 33 #VC 1.000 #W 0.98 1.00 1.00 1.00 5.26 32.81 -1.00 \r\n374c374\r\n< 35 106.616 4.109 7.960 1 U 2.390E+07 0.000E+00 e 0 N 33 HD3 8 H 33 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 8.22 0.50 3 MED_AMBIG -1.00 #d 2.94777\r\n---\r\n> 35 106.616 4.109 7.960 1 U 2.390E+07 0.000E+00 e 0 N 33 HD3 8 H 33 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 10.37 0.50 4 MED_UNAMBIG -1.00 #d 2.9039\r\n376,377c376,377\r\n< N 33 HB2 30 H 33 #VC 0.139 #W 0.89 1.00 1.00 0.60 2.14 5.56 -1.00 \r\n< N 33 HA 32 H 33 #VC 0.861 #W 0.89 1.00 10.00 0.40 5.26 32.76 -1.00 \r\n---\r\n> N 33 HB2 30 H 33 #VC 0.084 #W 0.89 1.00 1.00 0.47 2.11 4.76 -1.00 \r\n> N 33 HA 32 H 33 #VC 0.916 #W 0.89 1.00 10.00 0.53 5.26 32.81 -1.00 \r\n380c380\r\n< 36 106.616 8.218 7.958 1 U 4.920E+07 0.000E+00 e 0 N 33 H 17 H 33 #VC 0.000 #W 0.37 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.32 0.38 5 LOW_AMBIG -1.00 #d 2.61351\r\n---\r\n> 36 106.616 8.218 7.958 1 U 4.920E+07 0.000E+00 e 0 N 33 H 17 H 33 #VC 0.000 #W 0.37 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.33 0.38 5 LOW_AMBIG -1.00 #d 2.57463\r\n383c383\r\n< 37 106.619 0.727 7.959 1 U 1.438E+07 0.000E+00 e 0 N 33 QG2 3 H 33 #VC 0.000 #W 0.25 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.52 0.38 5 LOW_AMBIG -1.00 #d 3.20818 #eliminated: DistViol 2 (2) violated by >3.50957A (1.5A) \r\n---\r\n> 37 106.619 0.727 7.959 1 U 1.438E+07 0.000E+00 e 0 N 33 QG2 3 H 33 #VC 0.000 #W 0.25 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.52 0.38 5 LOW_AMBIG -1.00 #d 3.16045 #eliminated: DistViol 2 (2) violated by >3.55731A (1.5A) \r\n391,396c391,396\r\n< 38 106.701 1.313 7.959 1 U 3.552E+06 0.000E+00 e 0 N 33 HG3 14 H 33 #VC 0.000 #W 0.49 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.43 0.25 5 LOW_AMBIG -1.00 #d 4.05017\r\n< N 33 QB 21 H 33 #VC 0.000 #W 0.56 1.00 1.00 0.11 0.00 0.00 -1.00 \r\n< N 33 HB3 28 H 33 #VC 1.000 #W 0.24 1.00 1.00 0.89 2.00 9.00 -1.00 \r\n< N 33 HG3 64 H 33 #VC 0.000 #W 0.56 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< 39 106.935 0.832 7.290 1 U 1.278E+07 0.000E+00 e 0 N 49 QD1 12 H 49 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.74 0.42 5 LOW_AMBIG -1.00 #d 3.27188\r\n< N 49 QD1 22 H 49 #VC 0.007 #W 0.26 1.00 1.00 0.22 0.45 1.34 -1.00 \r\n---\r\n> 38 106.701 1.313 7.959 1 U 3.552E+06 0.000E+00 e 0 N 33 HG3 14 H 33 #VC 0.000 #W 0.49 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.38 0.25 5 LOW_AMBIG -1.00 #d 3.98991\r\n> N 33 QB 21 H 33 #VC 0.000 #W 0.56 1.00 1.00 0.18 0.00 0.00 -1.00 \r\n> N 33 HB3 28 H 33 #VC 1.000 #W 0.24 1.00 1.00 0.80 2.00 9.00 -1.00 \r\n> N 33 HG3 64 H 33 #VC 0.000 #W 0.56 1.00 1.00 0.03 0.00 0.00 -1.00 \r\n> 39 106.935 0.832 7.290 1 U 1.278E+07 0.000E+00 e 0 N 49 QD1 12 H 49 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.73 0.42 5 LOW_AMBIG -1.00 #d 3.22319\r\n> N 49 QD1 22 H 49 #VC 0.007 #W 0.26 1.00 1.00 0.21 0.45 1.34 -1.00 \r\n399c399\r\n< N 49 HG13 37 H 49 #VC 0.000 #W 0.94 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n---\r\n> N 49 HG13 37 H 49 #VC 0.000 #W 0.94 1.00 1.00 0.03 0.00 0.00 -1.00 \r\n402,403c402,403\r\n< N 49 QD2 48 H 49 #VC 0.987 #W 0.79 1.00 1.00 0.60 7.89 55.86 -1.00 \r\n< N 49 QG2 51 H 49 #VC 0.004 #W 0.15 1.00 1.00 0.09 1.25 1.25 -1.00 \r\n---\r\n> N 49 QD2 48 H 49 #VC 0.987 #W 0.79 1.00 1.00 0.58 8.02 56.79 -1.00 \r\n> N 49 QG2 51 H 49 #VC 0.004 #W 0.15 1.00 1.00 0.08 1.25 1.25 -1.00 \r\n407,408c407,408\r\n< 40 106.941 1.191 7.291 1 U 6.370E+06 0.000E+00 e 0 N 49 QG 13 H 49 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.23 0.33 5 LOW_AMBIG -1.00 #d 3.67448\r\n< N 49 QG2 20 H 49 #VC 0.995 #W 0.53 1.00 1.00 0.95 0.45 2.85 -1.00 \r\n---\r\n> 40 106.941 1.191 7.291 1 U 6.370E+06 0.000E+00 e 0 N 49 QG 13 H 49 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.23 0.33 5 LOW_AMBIG -1.00 #d 3.6198\r\n> N 49 QG2 20 H 49 #VC 0.995 #W 0.53 1.00 1.00 0.95 0.45 2.86 -1.00 \r\n413c413\r\n< 41 106.941 1.830 7.290 1 U 4.124E+07 0.000E+00 e 0 N 49 HB3 2 H 49 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.39 0.50 4 MED_UNAMBIG -1.00 #d 2.69153\r\n---\r\n> 41 106.941 1.830 7.290 1 U 4.124E+07 0.000E+00 e 0 N 49 HB3 2 H 49 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.50 0.50 4 MED_UNAMBIG -1.00 #d 2.65148\r\n418c418\r\n< N 49 HB2 48 H 49 #VC 1.000 #W 0.81 1.00 1.00 1.00 7.88 55.86 -1.00 \r\n---\r\n> N 49 HB2 48 H 49 #VC 1.000 #W 0.81 1.00 1.00 1.00 8.02 56.79 -1.00 \r\n422c422\r\n< 42 106.941 4.153 7.289 1 U 4.642E+07 0.000E+00 e 0 N 49 HA 1 H 49 #VC 0.000 #W 0.37 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.18 0.50 4 MED_UNAMBIG -1.00 #d 2.63897\r\n---\r\n> 42 106.941 4.153 7.289 1 U 4.642E+07 0.000E+00 e 0 N 49 HA 1 H 49 #VC 0.000 #W 0.37 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.15 0.50 4 MED_UNAMBIG -1.00 #d 2.59971\r\n426c426\r\n< 43 106.941 3.760 7.290 1 U 8.678E+07 0.000E+00 e 0 N 49 HD2 16 H 49 #VC 0.000 #W 0.81 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.79 0.50 4 MED_UNAMBIG -1.00 #d 2.38209\r\n---\r\n> 43 106.941 3.760 7.290 1 U 8.678E+07 0.000E+00 e 0 N 49 HD2 16 H 49 #VC 0.000 #W 0.81 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.01 0.50 4 MED_UNAMBIG -1.00 #d 2.34294\r\n430,431c430,431\r\n< N 49 QD 47 H 49 #VC 0.022 #W 0.56 1.00 1.00 0.11 5.50 23.95 -1.00 \r\n< N 49 HB3 49 H 49 #VC 0.978 #W 0.81 1.00 10.00 0.89 5.46 34.13 -1.00 \r\n---\r\n> N 49 QD 47 H 49 #VC 0.003 #W 0.56 1.00 1.00 0.02 5.92 25.63 -1.00 \r\n> N 49 HB3 49 H 49 #VC 0.997 #W 0.81 1.00 10.00 0.98 5.46 34.13 -1.00 \r\n433c433\r\n< 44 106.942 3.926 7.289 1 U 3.420E+07 0.000E+00 e 0 N 49 HA 17 H 49 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.41 0.50 4 MED_UNAMBIG -1.00 #d 2.77682\r\n---\r\n> 44 106.942 3.926 7.289 1 U 3.420E+07 0.000E+00 e 0 N 49 HA 17 H 49 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.21 0.50 4 MED_UNAMBIG -1.00 #d 2.7355\r\n435c435\r\n< N 49 HA3 38 H 49 #VC 0.000 #W 0.88 1.00 1.00 0.06 0.00 0.00 -1.00 \r\n---\r\n> N 49 HA3 38 H 49 #VC 0.000 #W 0.88 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n437c437\r\n< N 49 HA 48 H 49 #VC 1.000 #W 0.88 1.00 10.00 0.94 7.88 55.86 -1.00 \r\n---\r\n> N 49 HA 48 H 49 #VC 1.000 #W 0.88 1.00 10.00 0.98 8.02 56.79 -1.00 \r\n439c439\r\n< 45 106.945 0.654 7.293 1 U 7.276E+06 0.000E+00 e 0 N 49 QG2 5 H 49 #VC 0.000 #W 0.86 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.84 0.50 4 MED_UNAMBIG -1.00 #d 3.59393\r\n---\r\n> 45 106.945 0.654 7.293 1 U 7.276E+06 0.000E+00 e 0 N 49 QG2 5 H 49 #VC 0.000 #W 0.86 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.96 0.50 4 MED_UNAMBIG -1.00 #d 3.54046\r\n442c442\r\n< N 49 QD1 48 H 49 #VC 1.000 #W 0.89 1.00 1.00 0.98 7.88 55.86 -1.00 \r\n---\r\n> N 49 QD1 48 H 49 #VC 1.000 #W 0.89 1.00 1.00 0.98 8.02 56.79 -1.00 \r\n444c444\r\n< 47 106.945 4.310 7.291 1 U 6.855E+07 0.000E+00 e 0 N 49 HA 3 H 49 #VC 0.000 #W 0.55 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.07 0.50 4 MED_UNAMBIG -1.00 #d 2.47296\r\n---\r\n> 47 106.945 4.310 7.291 1 U 6.855E+07 0.000E+00 e 0 N 49 HA 3 H 49 #VC 0.000 #W 0.55 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.07 0.50 4 MED_UNAMBIG -1.00 #d 2.43617\r\n447c447\r\n< 48 106.945 2.699 7.289 1 U 9.020E+06 0.000E+00 e 0 N 49 HB3 23 H 49 #VC 0.000 #W 0.82 1.00 1.00 0.02 0.00 0.00 -1.00 | 3.45 0.40 5 LOW_AMBIG -1.00 #d 3.46751\r\n---\r\n> 48 106.945 2.699 7.289 1 U 9.020E+06 0.000E+00 e 0 N 49 HB3 23 H 49 #VC 0.000 #W 0.82 1.00 1.00 0.01 0.00 0.00 -1.00 | 3.48 0.40 5 LOW_AMBIG -1.00 #d 3.41592\r\n451,453c451,453\r\n< N 49 HB3 50 H 49 #VC 1.000 #W 0.90 1.00 1.00 0.98 3.90 14.91 -1.00 \r\n< 49 106.946 8.637 7.290 1 U 1.127E+08 0.000E+00 e 0 N 49 HE1 35 H 49 #VC 0.000 #W 0.23 1.00 1.00 0.00 0.00 0.00 -1.00 | 7.24 0.50 4 MED_UNAMBIG -1.00 #d 2.27631\r\n< N 49 H 48 H 49 #VC 1.000 #W 0.85 1.00 1.00 1.00 8.56 55.86 -1.00 \r\n---\r\n> N 49 HB3 50 H 49 #VC 1.000 #W 0.90 1.00 1.00 0.99 3.90 14.91 -1.00 \r\n> 49 106.946 8.637 7.290 1 U 1.127E+08 0.000E+00 e 0 N 49 HE1 35 H 49 #VC 0.000 #W 0.23 1.00 1.00 0.00 0.00 0.00 -1.00 | 7.35 0.50 4 MED_UNAMBIG -1.00 #d 2.24244\r\n> N 49 H 48 H 49 #VC 1.000 #W 0.85 1.00 1.00 1.00 8.69 56.79 -1.00 \r\n456,457c456,457\r\n< 50 106.947 2.410 7.290 1 U 3.916E+07 0.000E+00 e 0 N 49 HB2 47 H 49 #VC 1.000 #W 0.90 1.00 1.00 1.00 4.19 23.95 -1.00 | 3.75 0.42 5 LOW_AMBIG -1.00 #d 2.71484\r\n< 51 106.947 2.020 7.290 1 U 1.485E+08 0.000E+00 e 0 N 49 QE 4 H 49 #VC 0.000 #W 0.29 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.77 0.42 5 LOW_AMBIG -1.00 #d 2.17719\r\n---\r\n> 50 106.947 2.410 7.290 1 U 3.916E+07 0.000E+00 e 0 N 49 HB2 47 H 49 #VC 1.000 #W 0.90 1.00 1.00 1.00 4.61 25.63 -1.00 | 4.12 0.45 5 LOW_AMBIG -1.00 #d 2.67445\r\n> 51 106.947 2.020 7.290 1 U 1.485E+08 0.000E+00 e 0 N 49 QE 4 H 49 #VC 0.000 #W 0.29 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.38 0.44 5 LOW_AMBIG -1.00 #d 2.26765\r\n460,462c460,462\r\n< N 49 HB3 47 H 49 #VC 0.983 #W 0.90 1.00 1.00 0.99 4.19 23.95 -1.00 \r\n< N 49 HG2 47 H 49 #VC 0.017 #W 0.90 1.00 1.00 0.01 5.19 23.95 -1.00 \r\n< 52 106.950 4.673 7.290 1 U 2.858E+07 0.000E+00 e 0 N 49 HB 20 H 49 #VC 0.033 #W 0.16 1.00 1.00 0.23 2.41 2.85 -1.00 | 2.67 0.38 5 LOW_AMBIG -1.00 #d 2.86116\r\n---\r\n> N 49 HB3 47 H 49 #VC 0.419 #W 0.90 1.00 1.00 0.41 4.96 25.63 -1.00 \r\n> N 49 HG2 47 H 49 #VC 0.581 #W 0.90 1.00 1.00 0.59 4.84 25.63 -1.00 \r\n> 52 106.950 4.673 7.290 1 U 2.858E+07 0.000E+00 e 0 N 49 HB 20 H 49 #VC 0.030 #W 0.16 1.00 1.00 0.23 2.41 2.86 -1.00 | 2.89 0.38 5 LOW_AMBIG -1.00 #d 2.81859\r\n465c465\r\n< N 49 HA 47 H 49 #VC 0.967 #W 0.71 1.00 1.00 0.74 4.89 23.95 -1.00 \r\n---\r\n> N 49 HA 47 H 49 #VC 0.970 #W 0.71 1.00 1.00 0.74 5.30 25.63 -1.00 \r\n472c472\r\n< 53 106.953 7.736 7.290 1 U 1.210E+08 0.000E+00 e 0 N 49 H 29 H 49 #VC 0.000 #W 0.37 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.90 0.43 5 LOW_AMBIG -1.00 #d 2.24951\r\n---\r\n> 53 106.953 7.736 7.290 1 U 1.210E+08 0.000E+00 e 0 N 49 H 29 H 49 #VC 0.000 #W 0.37 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.90 0.43 5 LOW_AMBIG -1.00 #d 2.21604\r\n475,476c475,476\r\n< N 49 HD21 53 H 49 #VC 0.000 #W 0.42 1.00 1.00 0.00 0.22 0.22 -1.00 \r\n< 54 106.954 1.449 7.290 1 U 2.341E+07 0.000E+00 e 0 N 49 HG3 9 H 49 #VC 0.000 #W 0.74 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.15 0.50 4 MED_UNAMBIG -1.00 #d 2.95792\r\n---\r\n> N 49 HD21 53 H 49 #VC 0.000 #W 0.42 1.00 1.00 0.00 0.24 0.24 -1.00 \r\n> 54 106.954 1.449 7.290 1 U 2.341E+07 0.000E+00 e 0 N 49 HG3 9 H 49 #VC 0.000 #W 0.74 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.22 0.50 4 MED_UNAMBIG -1.00 #d 2.91395\r\n483c483\r\n< N 49 HB3 48 H 49 #VC 1.000 #W 0.78 1.00 1.00 1.00 7.88 55.86 -1.00 \r\n---\r\n> N 49 HB3 48 H 49 #VC 1.000 #W 0.78 1.00 1.00 0.99 8.02 56.79 -1.00 \r\n485,488c485,488\r\n< 55 106.955 1.331 7.291 1 U 1.049E+07 0.000E+00 e 0 N 49 HG3 14 H 49 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.00 0.00 -1.00 | 7.48 0.63 4 MED_UNAMBIG -1.00 #d 3.38161\r\n< N 49 QB 21 H 49 #VC 0.991 #W 0.74 10.00 1.00 0.50 5.37 10.75 -1.00 \r\n< N 49 HB3 22 H 49 #VC 0.008 #W 0.30 1.00 1.00 0.47 0.45 1.34 -1.00 \r\n< N 49 HG 22 H 49 #VC 0.000 #W 0.28 1.00 1.00 0.03 0.45 1.34 -1.00 \r\n---\r\n> 55 106.955 1.331 7.291 1 U 1.049E+07 0.000E+00 e 0 N 49 HG3 14 H 49 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.00 0.00 -1.00 | 10.91 0.63 4 MED_UNAMBIG -1.00 #d 3.33129\r\n> N 49 QB 21 H 49 #VC 0.997 #W 0.74 10.00 1.00 0.74 5.42 10.83 -1.00 \r\n> N 49 HB3 22 H 49 #VC 0.003 #W 0.30 1.00 1.00 0.22 0.45 1.34 -1.00 \r\n> N 49 HG 22 H 49 #VC 0.000 #W 0.28 1.00 1.00 0.04 0.45 1.34 -1.00 \r\n494c494\r\n< 56 106.957 1.636 7.288 1 U 1.456E+07 0.000E+00 e 0 N 49 HB 12 H 49 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.01 0.48 4 MED_UNAMBIG -1.00 #d 3.20154\r\n---\r\n> 56 106.957 1.636 7.288 1 U 1.456E+07 0.000E+00 e 0 N 49 HB 12 H 49 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.09 0.48 4 MED_UNAMBIG -1.00 #d 3.1539\r\n499c499\r\n< N 49 HG 48 H 49 #VC 1.000 #W 0.67 1.00 1.00 0.96 7.88 55.86 -1.00 \r\n---\r\n> N 49 HG 48 H 49 #VC 1.000 #W 0.67 1.00 1.00 0.95 8.02 56.79 -1.00 \r\n501c501\r\n< 57 107.002 3.126 7.290 1 U 9.500E+06 0.000E+00 e 0 N 49 HB2 6 H 49 #VC 0.000 #W 0.58 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.22 0.35 5 LOW_AMBIG -1.00 #d 3.43767\r\n---\r\n> 57 107.002 3.126 7.290 1 U 9.500E+06 0.000E+00 e 0 N 49 HB2 6 H 49 #VC 0.000 #W 0.58 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.23 0.35 5 LOW_AMBIG -1.00 #d 3.38653\r\n509,510c509,510\r\n< 58 108.296 2.583 8.401 1 U 4.373E+06 0.000E+00 e 0 N 10 HB3 6 H 10 #VC 1.000 #W 0.99 1.00 1.00 0.76 3.31 7.35 -1.00 | 2.48 0.38 5 LOW_AMBIG -1.00 #d 3.91221 #eliminated: DistViol 2 (2) violated by >2.34562A (1.5A) \r\n< N 10 HE3 13 H 10 #VC 0.000 #W 0.26 1.00 1.00 0.24 0.00 0.00 -1.00 \r\n---\r\n> 58 108.296 2.583 8.401 1 U 4.373E+06 0.000E+00 e 0 N 10 HB3 6 H 10 #VC 1.000 #W 0.99 1.00 1.00 0.98 3.34 7.38 -1.00 | 3.22 0.39 5 LOW_AMBIG -1.00 #d 3.854\r\n> N 10 HE3 13 H 10 #VC 0.000 #W 0.26 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n512c512\r\n< 59 108.322 8.867 8.407 1 U 1.846E+07 0.000E+00 e 0 N 10 H 7 H 10 #VC 1.000 #W 0.39 9.86 1.00 0.99 7.50 27.82 -1.00 | 7.79 0.52 4 MED_UNAMBIG -1.00 #d 3.07737\r\n---\r\n> 59 108.322 8.867 8.407 1 U 1.846E+07 0.000E+00 e 0 N 10 H 7 H 10 #VC 1.000 #W 0.39 9.86 1.00 0.99 7.29 27.52 -1.00 | 7.79 0.52 4 MED_UNAMBIG -1.00 #d 3.03158\r\n516,517c516,517\r\n< 60 108.324 3.132 8.408 1 U 1.432E+07 0.000E+00 e 0 N 10 HB2 6 H 10 #VC 1.000 #W 0.97 1.00 1.00 1.00 4.04 7.35 -1.00 | 3.90 0.43 5 LOW_AMBIG -1.00 #d 3.21042\r\n< N 10 QD 14 H 10 #VC 0.000 #W 0.81 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n---\r\n> 60 108.324 3.132 8.408 1 U 1.432E+07 0.000E+00 e 0 N 10 HB2 6 H 10 #VC 1.000 #W 0.97 1.00 1.00 0.99 4.04 7.38 -1.00 | 3.85 0.43 5 LOW_AMBIG -1.00 #d 3.16265 #eliminated: DistViol 2 (2) violated by >3.09518A (1.5A) \r\n> N 10 QD 14 H 10 #VC 0.000 #W 0.81 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n526,528c526,528\r\n< 61 108.325 1.710 8.408 1 U 2.829E+07 0.000E+00 e 0 N 10 HB 3 H 10 #VC 0.000 #W 0.86 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.73 0.48 4 MED_UNAMBIG -1.00 #d 2.87778\r\n< N 10 HB3 9 H 10 #VC 0.951 #W 0.97 1.00 1.00 0.95 4.89 30.91 -1.00 \r\n< N 10 QD 9 H 10 #VC 0.049 #W 0.86 1.00 1.00 0.05 5.55 30.91 -1.00 \r\n---\r\n> 61 108.325 1.710 8.408 1 U 2.829E+07 0.000E+00 e 0 N 10 HB 3 H 10 #VC 0.000 #W 0.86 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.79 0.48 3 MED_AMBIG -1.00 #d 2.86646\r\n> N 10 HB3 9 H 10 #VC 0.826 #W 0.97 1.00 1.00 0.81 5.01 31.18 -1.00 \r\n> N 10 QD 9 H 10 #VC 0.174 #W 0.86 1.00 1.00 0.18 5.50 31.18 -1.00 \r\n530,533c530,533\r\n< N 10 HB3 59 H 10 #VC 0.000 #W 0.31 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n< 62 108.333 4.399 8.407 1 U 6.423E+07 0.000E+00 e 0 N 10 HA 9 H 10 #VC 0.982 #W 0.81 1.00 10.00 0.88 4.87 30.91 -1.00 | 14.51 0.50 4 MED_UNAMBIG -1.00 #d 2.50006\r\n< N 10 HA 11 H 10 #VC 0.017 #W 0.81 1.00 1.00 0.11 2.92 12.33 -1.00 \r\n< N 10 HA 12 H 10 #VC 0.000 #W 0.28 1.00 1.00 0.02 0.82 4.11 -1.00 \r\n---\r\n> N 10 HB3 59 H 10 #VC 0.000 #W 0.31 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 62 108.333 4.399 8.407 1 U 6.423E+07 0.000E+00 e 0 N 10 HA 9 H 10 #VC 0.984 #W 0.81 1.00 10.00 0.88 4.92 31.18 -1.00 | 14.48 0.50 4 MED_UNAMBIG -1.00 #d 2.46285\r\n> N 10 HA 11 H 10 #VC 0.016 #W 0.81 1.00 1.00 0.11 2.65 11.50 -1.00 \r\n> N 10 HA 12 H 10 #VC 0.000 #W 0.28 1.00 1.00 0.02 0.74 3.69 -1.00 \r\n538c538\r\n< 63 108.334 3.698 8.407 1 U 1.998E+08 0.000E+00 e 0 N 10 HA3 10 H 10 #VC 1.000 #W 0.87 1.00 10.00 1.00 3.38 13.51 -1.00 | 17.42 0.50 4 MED_UNAMBIG -1.00 #d 2.06912\r\n---\r\n> 63 108.334 3.698 8.407 1 U 1.998E+08 0.000E+00 e 0 N 10 HA3 10 H 10 #VC 1.000 #W 0.87 1.00 10.00 1.00 3.31 13.24 -1.00 | 17.42 0.50 4 MED_UNAMBIG -1.00 #d 2.03834\r\n541c541\r\n< 64 108.336 5.107 8.406 1 U 5.412E+06 0.000E+00 e 0 N 10 HB 7 H 10 #VC 1.000 #W 0.76 1.00 1.00 0.97 4.23 27.82 -1.00 | 3.12 0.39 5 LOW_AMBIG -1.00 #d 3.77566\r\n---\r\n> 64 108.336 5.107 8.406 1 U 5.412E+06 0.000E+00 e 0 N 10 HB 7 H 10 #VC 1.000 #W 0.76 1.00 1.00 0.97 4.29 27.52 -1.00 | 3.16 0.39 5 LOW_AMBIG -1.00 #d 3.71948\r\n544,545c544,545\r\n< 66 108.336 4.262 8.406 1 U 1.034E+08 0.000E+00 e 0 N 10 HA 3 H 10 #VC 0.000 #W 0.35 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.64 0.50 4 MED_UNAMBIG -1.00 #d 2.30922\r\n< N 10 HA2 10 H 10 #VC 1.000 #W 0.93 1.00 10.00 1.00 3.38 13.51 -1.00 \r\n---\r\n> 66 108.336 4.262 8.406 1 U 1.034E+08 0.000E+00 e 0 N 10 HA 3 H 10 #VC 0.000 #W 0.35 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.64 0.50 4 MED_UNAMBIG -1.00 #d 2.27486\r\n> N 10 HA2 10 H 10 #VC 1.000 #W 0.93 1.00 10.00 1.00 3.31 13.24 -1.00 \r\n548,549c548,549\r\n< 67 108.339 7.350 8.407 1 U 2.967E+08 0.000E+00 e 0 N 10 H 9 H 10 #VC 0.476 #W 0.56 1.00 1.00 0.39 5.18 30.91 -1.00 | 2.38 0.29 5 LOW_AMBIG -1.00 #d 1.93716\r\n< N 10 H 11 H 10 #VC 0.524 #W 0.82 1.00 1.00 0.61 2.51 12.33 -1.00 \r\n---\r\n> 67 108.339 7.350 8.407 1 U 2.967E+08 0.000E+00 e 0 N 10 H 9 H 10 #VC 0.504 #W 0.56 1.00 1.00 0.39 5.21 31.18 -1.00 | 2.25 0.22 5 LOW_AMBIG -1.00 #d 1.90834\r\n> N 10 H 11 H 10 #VC 0.496 #W 0.82 1.00 1.00 0.60 2.26 11.50 -1.00 \r\n551,555c551,555\r\n< N 10 HE21 57 H 10 #VC 0.000 #W 0.82 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n< 68 108.340 1.520 8.409 1 U 1.375E+07 0.000E+00 e 0 N 10 QG2 7 H 10 #VC 0.767 #W 0.81 1.00 1.00 0.58 4.36 27.82 -1.00 | 2.68 0.38 5 LOW_AMBIG -1.00 #d 3.23223\r\n< N 10 HG2 9 H 10 #VC 0.230 #W 0.30 1.00 1.00 0.38 5.39 30.91 -1.00 \r\n< N 10 HG12 12 H 10 #VC 0.003 #W 0.30 1.00 1.00 0.03 0.82 4.11 -1.00 \r\n< N 10 HD3 13 H 10 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n---\r\n> N 10 HE21 57 H 10 #VC 0.000 #W 0.82 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 68 108.340 1.520 8.409 1 U 1.375E+07 0.000E+00 e 0 N 10 QG2 7 H 10 #VC 0.873 #W 0.81 1.00 1.00 0.73 4.36 27.52 -1.00 | 2.99 0.38 5 LOW_AMBIG -1.00 #d 3.18413\r\n> N 10 HG2 9 H 10 #VC 0.126 #W 0.30 1.00 1.00 0.23 5.57 31.18 -1.00 \r\n> N 10 HG12 12 H 10 #VC 0.002 #W 0.30 1.00 1.00 0.02 0.74 3.69 -1.00 \r\n> N 10 HD3 13 H 10 #VC 0.000 #W 0.92 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n565c565\r\n< 69 108.344 2.187 8.408 1 U 8.699E+06 0.000E+00 e 0 N 10 QB 1 H 10 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.36 0.37 5 LOW_AMBIG -1.00 #d 3.91102\r\n---\r\n> 69 108.344 2.187 8.408 1 U 8.699E+06 0.000E+00 e 0 N 10 QB 1 H 10 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.03 0.37 5 LOW_AMBIG -1.00 #d 3.85326\r\n568,569c568,569\r\n< N 10 QG 11 H 10 #VC 0.993 #W 0.73 1.00 1.00 0.82 2.24 12.33 -1.00 \r\n< N 10 HG2 59 H 10 #VC 0.000 #W 0.85 1.00 1.00 0.16 0.00 0.00 -1.00 \r\n---\r\n> N 10 QG 11 H 10 #VC 0.993 #W 0.73 1.00 1.00 0.71 1.97 11.50 -1.00 \r\n> N 10 HG2 59 H 10 #VC 0.000 #W 0.85 1.00 1.00 0.28 0.00 0.00 -1.00 \r\n571,573c571,573\r\n< 70 108.351 2.056 8.406 1 U 2.664E+07 0.000E+00 e 0 N 10 HG3 2 H 10 #VC 0.000 #W 0.43 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.39 0.26 5 LOW_AMBIG -1.00 #d 2.97965\r\n< N 10 HB2 9 H 10 #VC 0.682 #W 0.38 1.00 1.00 0.50 5.04 30.91 -1.00 \r\n< N 10 QB 11 H 10 #VC 0.318 #W 0.43 1.00 1.00 0.39 2.67 12.33 -1.00 \r\n---\r\n> 70 108.351 2.056 8.406 1 U 2.664E+07 0.000E+00 e 0 N 10 HG3 2 H 10 #VC 0.000 #W 0.43 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.74 0.26 5 LOW_AMBIG -1.00 #d 2.87601\r\n> N 10 HB2 9 H 10 #VC 0.901 #W 0.38 1.00 1.00 0.83 4.97 31.18 -1.00 \r\n> N 10 QB 11 H 10 #VC 0.099 #W 0.43 1.00 1.00 0.15 2.65 11.50 -1.00 \r\n578,579c578,579\r\n< N 10 HG2 57 H 10 #VC 0.000 #W 0.69 1.00 1.00 0.11 0.00 0.00 -1.00 \r\n< 71 108.353 4.093 8.406 1 U 4.546E+06 0.000E+00 e 0 N 10 HD3 8 H 10 #VC 1.000 #W 0.45 1.00 1.00 0.99 2.91 2.91 -1.00 | 1.30 0.29 5 LOW_AMBIG -1.00 #d 3.88699\r\n---\r\n> N 10 HG2 57 H 10 #VC 0.000 #W 0.69 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 71 108.353 4.093 8.406 1 U 4.546E+06 0.000E+00 e 0 N 10 HD3 8 H 10 #VC 1.000 #W 0.45 1.00 1.00 0.99 2.95 2.95 -1.00 | 1.31 0.29 5 LOW_AMBIG -1.00 #d 3.82916\r\n581c581\r\n< N 10 HB2 30 H 10 #VC 0.000 #W 0.82 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n---\r\n> N 10 HB2 30 H 10 #VC 0.000 #W 0.82 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n586c586\r\n< 72 108.409 5.222 8.391 1 U 3.991E+06 0.000E+00 e 0 N 10 HA 7 H 10 #VC 1.000 #W 0.54 1.00 1.00 1.00 4.23 27.82 -1.00 | 2.30 0.34 5 LOW_AMBIG -1.00 #d 3.97227\r\n---\r\n> 72 108.409 5.222 8.391 1 U 3.991E+06 0.000E+00 e 0 N 10 HA 7 H 10 #VC 1.000 #W 0.54 1.00 1.00 1.00 4.29 27.52 -1.00 | 2.33 0.34 5 LOW_AMBIG -1.00 #d 3.91316\r\n588,589c588,589\r\n< 73 110.136 3.934 8.015 1 U 1.127E+07 0.000E+00 e 0 N 38 HA 28 H 38 #VC 0.000 #W 0.73 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.50 0.50 4 MED_UNAMBIG -1.00 #d 3.34117\r\n< N 38 HA3 38 H 38 #VC 0.999 #W 0.73 1.00 10.00 0.99 3.86 17.92 -1.00 \r\n---\r\n> 73 110.136 3.934 8.015 1 U 1.127E+07 0.000E+00 e 0 N 38 HA 28 H 38 #VC 0.000 #W 0.73 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.56 0.50 4 MED_UNAMBIG -1.00 #d 3.29179\r\n> N 38 HA3 38 H 38 #VC 0.999 #W 0.73 1.00 10.00 0.99 3.87 17.96 -1.00 \r\n591,594c591,594\r\n< N 38 HA 48 H 38 #VC 0.001 #W 0.73 1.00 1.00 0.01 2.07 6.20 -1.00 \r\n< 74 110.136 8.358 8.013 1 U 2.389E+07 0.000E+00 e 0 N 38 H 14 H 38 #VC 0.000 #W 0.63 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.29 0.37 5 LOW_AMBIG -1.00 #d 2.94796\r\n< N 38 H 24 H 38 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.12 0.36 -1.00 \r\n< N 38 H 25 H 38 #VC 0.003 #W 0.93 1.00 1.00 0.01 0.37 1.48 -1.00 \r\n---\r\n> N 38 HA 48 H 38 #VC 0.001 #W 0.73 1.00 1.00 0.01 1.60 4.80 -1.00 \r\n> 74 110.136 8.358 8.013 1 U 2.389E+07 0.000E+00 e 0 N 38 H 14 H 38 #VC 0.000 #W 0.63 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.29 0.37 5 LOW_AMBIG -1.00 #d 2.90411\r\n> N 38 H 24 H 38 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.14 0.51 -1.00 \r\n> N 38 H 25 H 38 #VC 0.003 #W 0.93 1.00 1.00 0.01 0.45 1.56 -1.00 \r\n597,599c597,599\r\n< 75 110.136 8.295 8.013 1 U 4.482E+07 0.000E+00 e 0 N 38 H 26 H 38 #VC 0.000 #W 0.20 1.00 1.00 0.01 0.37 0.60 -1.00 | 2.26 0.37 5 LOW_AMBIG -1.00 #d 2.65466\r\n< N 38 H 61 H 38 #VC 1.000 #W 0.71 1.00 1.00 0.99 3.24 18.47 -1.00 \r\n< 76 110.147 8.762 8.009 1 U 2.380E+08 0.000E+00 e 0 N 38 H 5 H 38 #VC 0.000 #W 0.89 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.40 0.50 4 MED_UNAMBIG -1.00 #d 2.00974\r\n---\r\n> 75 110.136 8.295 8.013 1 U 4.482E+07 0.000E+00 e 0 N 38 H 26 H 38 #VC 0.001 #W 0.20 1.00 1.00 0.01 0.45 0.66 -1.00 | 2.23 0.37 5 LOW_AMBIG -1.00 #d 2.61521\r\n> N 38 H 61 H 38 #VC 0.999 #W 0.71 1.00 1.00 0.99 3.20 18.30 -1.00 \r\n> 76 110.147 8.762 8.009 1 U 2.380E+08 0.000E+00 e 0 N 38 H 5 H 38 #VC 0.000 #W 0.89 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.44 0.50 4 MED_UNAMBIG -1.00 #d 1.97984\r\n604c604\r\n< N 38 H 37 H 38 #VC 1.000 #W 0.89 1.00 1.00 1.00 7.19 63.59 -1.00 \r\n---\r\n> N 38 H 37 H 38 #VC 1.000 #W 0.89 1.00 1.00 1.00 7.23 63.81 -1.00 \r\n607,610c607,610\r\n< N 38 H 62 H 38 #VC 0.000 #W 0.89 1.00 1.00 0.00 1.88 4.81 -1.00 \r\n< 77 110.150 1.094 8.008 1 U 4.437E+07 0.000E+00 e 0 N 38 HG12 37 H 38 #VC 0.999 #W 0.84 1.00 1.00 0.99 7.19 63.59 -1.00 | 6.00 0.50 4 MED_UNAMBIG -1.00 #d 2.65914\r\n< N 38 QG2 60 H 38 #VC 0.001 #W 0.21 1.00 1.00 0.01 1.28 2.56 -1.00 \r\n< 79 110.152 4.059 8.009 1 U 1.240E+08 0.000E+00 e 0 N 38 HD3 8 H 38 #VC 0.000 #W 0.75 1.00 1.00 0.00 0.00 0.00 -1.00 | 15.78 0.50 4 MED_UNAMBIG -1.00 #d 2.24035\r\n---\r\n> N 38 H 62 H 38 #VC 0.000 #W 0.89 1.00 1.00 0.00 1.86 4.78 -1.00 \r\n> 77 110.150 1.094 8.008 1 U 4.437E+07 0.000E+00 e 0 N 38 HG12 37 H 38 #VC 0.999 #W 0.84 1.00 1.00 0.98 7.23 63.81 -1.00 | 5.96 0.50 4 MED_UNAMBIG -1.00 #d 2.61935\r\n> N 38 QG2 60 H 38 #VC 0.001 #W 0.21 1.00 1.00 0.02 1.27 2.54 -1.00 \r\n> 79 110.152 4.059 8.009 1 U 1.240E+08 0.000E+00 e 0 N 38 HD3 8 H 38 #VC 0.000 #W 0.75 1.00 1.00 0.00 0.00 0.00 -1.00 | 15.78 0.50 4 MED_UNAMBIG -1.00 #d 2.20701\r\n612c612\r\n< N 38 HA2 38 H 38 #VC 1.000 #W 0.79 1.00 10.00 1.00 5.10 17.92 -1.00 \r\n---\r\n> N 38 HA2 38 H 38 #VC 1.000 #W 0.79 1.00 10.00 1.00 5.11 17.96 -1.00 \r\n616,618c616,618\r\n< 80 110.152 4.644 8.009 1 U 7.567E+07 0.000E+00 e 0 N 38 HA 13 H 38 #VC 0.000 #W 0.43 1.00 1.00 0.00 0.00 0.00 -1.00 | 8.35 0.49 4 MED_UNAMBIG -1.00 #d 2.43267\r\n< N 38 HA 36 H 38 #VC 0.086 #W 0.43 1.00 1.00 0.35 4.87 11.94 -1.00 \r\n< N 38 HA 37 H 38 #VC 0.911 #W 0.63 1.00 10.00 0.60 7.50 63.59 -1.00 \r\n---\r\n> 80 110.152 4.644 8.009 1 U 7.567E+07 0.000E+00 e 0 N 38 HA 13 H 38 #VC 0.000 #W 0.43 1.00 1.00 0.00 0.00 0.00 -1.00 | 8.35 0.49 4 MED_UNAMBIG -1.00 #d 2.39647\r\n> N 38 HA 36 H 38 #VC 0.087 #W 0.43 1.00 1.00 0.35 4.89 11.98 -1.00 \r\n> N 38 HA 37 H 38 #VC 0.912 #W 0.63 1.00 10.00 0.60 7.54 63.81 -1.00 \r\n620c620\r\n< N 38 HA 47 H 38 #VC 0.002 #W 0.63 1.00 1.00 0.04 0.65 0.65 -1.00 \r\n---\r\n> N 38 HA 47 H 38 #VC 0.001 #W 0.63 1.00 1.00 0.04 0.51 0.51 -1.00 \r\n623c623\r\n< N 38 HA 69 H 38 #VC 0.000 #W 0.63 1.00 1.00 0.01 0.34 0.34 -1.00 \r\n---\r\n> N 38 HA 69 H 38 #VC 0.000 #W 0.63 1.00 1.00 0.01 0.36 0.36 -1.00 \r\n628c628\r\n< 81 110.152 0.847 8.009 1 U 7.275E+07 0.000E+00 e 0 N 38 QD1 12 H 38 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.36 0.36 5 LOW_AMBIG -1.00 #d 2.44857\r\n---\r\n> 81 110.152 0.847 8.009 1 U 7.275E+07 0.000E+00 e 0 N 38 QD1 12 H 38 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.09 0.36 5 LOW_AMBIG -1.00 #d 2.41214\r\n631,633c631,633\r\n< N 38 HG13 37 H 38 #VC 0.860 #W 0.61 1.00 1.00 0.27 7.26 63.59 -1.00 \r\n< N 38 QD1 45 H 38 #VC 0.000 #W 0.61 1.00 1.00 0.05 0.00 0.00 -1.00 \r\n< N 38 QD2 48 H 38 #VC 0.140 #W 0.35 1.00 1.00 0.32 1.69 6.20 -1.00 \r\n---\r\n> N 38 HG13 37 H 38 #VC 0.940 #W 0.61 1.00 1.00 0.44 7.26 63.81 -1.00 \r\n> N 38 QD1 45 H 38 #VC 0.000 #W 0.61 1.00 1.00 0.04 0.00 0.00 -1.00 \r\n> N 38 QD2 48 H 38 #VC 0.060 #W 0.35 1.00 1.00 0.22 1.60 4.80 -1.00 \r\n636,637c636,637\r\n< N 38 QD1 66 H 38 #VC 0.000 #W 0.61 1.00 1.00 0.35 0.00 0.00 -1.00 \r\n< 82 110.153 1.252 8.009 1 U 4.777E+07 0.000E+00 e 0 N 38 QG 13 H 38 #VC 0.000 #W 0.47 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.55 0.38 5 LOW_AMBIG -1.00 #d 2.62639\r\n---\r\n> N 38 QD1 66 H 38 #VC 0.000 #W 0.61 1.00 1.00 0.28 0.00 0.00 -1.00 \r\n> 82 110.153 1.252 8.009 1 U 4.777E+07 0.000E+00 e 0 N 38 QG 13 H 38 #VC 0.000 #W 0.47 1.00 1.00 0.01 0.00 0.00 -1.00 | 2.36 0.38 5 LOW_AMBIG -1.00 #d 2.58731 #eliminated: DistViol 2 (2) violated by >5.09819A (1.5A) \r\n639,641c639,641\r\n< N 38 HB 41 H 38 #VC 0.000 #W 0.47 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n< N 38 HB3 61 H 38 #VC 1.000 #W 0.80 1.00 1.00 0.98 3.24 18.47 -1.00 \r\n< 83 110.153 5.072 8.009 1 U 1.987E+07 0.000E+00 e 0 N 38 HA 39 H 38 #VC 0.643 #W 0.80 1.00 1.00 0.61 3.08 4.83 -1.00 | 2.34 0.37 5 LOW_AMBIG -1.00 #d 3.03985\r\n---\r\n> N 38 HB 41 H 38 #VC 0.000 #W 0.47 1.00 1.00 0.07 0.00 0.00 -1.00 \r\n> N 38 HB3 61 H 38 #VC 1.000 #W 0.80 1.00 1.00 0.92 3.20 18.30 -1.00 \r\n> 83 110.153 5.072 8.009 1 U 1.987E+07 0.000E+00 e 0 N 38 HA 39 H 38 #VC 0.644 #W 0.80 1.00 1.00 0.61 3.08 4.83 -1.00 | 2.33 0.37 5 LOW_AMBIG -1.00 #d 2.99462\r\n643,644c643,644\r\n< N 38 HA 62 H 38 #VC 0.357 #W 0.73 1.00 1.00 0.39 2.93 4.81 -1.00 \r\n< 84 110.156 0.663 8.010 1 U 5.726E+07 0.000E+00 e 0 N 38 QG2 5 H 38 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.29 0.33 5 LOW_AMBIG -1.00 #d 2.65447\r\n---\r\n> N 38 HA 62 H 38 #VC 0.356 #W 0.73 1.00 1.00 0.39 2.92 4.78 -1.00 \r\n> 84 110.156 0.663 8.010 1 U 5.726E+07 0.000E+00 e 0 N 38 QG2 5 H 38 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.04 0.28 5 LOW_AMBIG -1.00 #d 2.64019\r\n648,652c648,652\r\n< N 38 QD1 48 H 38 #VC 0.565 #W 0.69 1.00 1.00 0.80 1.31 6.20 -1.00 \r\n< N 38 QQD 61 H 38 #VC 0.435 #W 0.80 1.00 1.00 0.19 3.59 18.47 -1.00 \r\n< 85 110.156 1.372 8.010 1 U 3.418E+07 0.000E+00 e 0 N 38 HB3 22 H 38 #VC 0.000 #W 0.71 1.00 1.00 0.11 0.00 0.00 -1.00 | 2.93 0.37 5 LOW_AMBIG -1.00 #d 2.77709\r\n< N 38 HG 22 H 38 #VC 0.000 #W 0.73 1.00 1.00 0.03 0.00 0.00 -1.00 \r\n< N 38 HB3 28 H 38 #VC 0.000 #W 0.24 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n---\r\n> N 38 QD1 48 H 38 #VC 0.478 #W 0.69 1.00 1.00 0.80 0.89 4.80 -1.00 \r\n> N 38 QQD 61 H 38 #VC 0.522 #W 0.80 1.00 1.00 0.19 3.49 18.30 -1.00 \r\n> 85 110.156 1.372 8.010 1 U 3.418E+07 0.000E+00 e 0 N 38 HB3 22 H 38 #VC 0.000 #W 0.71 1.00 1.00 0.02 0.00 0.00 -1.00 | 3.37 0.40 5 LOW_AMBIG -1.00 #d 2.73577\r\n> N 38 HG 22 H 38 #VC 0.000 #W 0.73 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n> N 38 HB3 28 H 38 #VC 0.000 #W 0.24 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n654,659c654,659\r\n< N 38 HG3 44 H 38 #VC 0.000 #W 0.79 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n< N 38 HB2 61 H 38 #VC 0.627 #W 0.85 1.00 1.00 0.50 4.31 18.47 -1.00 \r\n< N 38 HG 61 H 38 #VC 0.373 #W 0.85 1.00 1.00 0.31 4.08 18.47 -1.00 \r\n< N 38 HG2 64 H 38 #VC 0.000 #W 0.85 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< 86 110.158 2.812 8.009 1 U 7.907E+06 0.000E+00 e 0 N 38 HB3 24 H 38 #VC 0.000 #W 0.78 1.00 1.00 0.00 0.24 0.36 -1.00 | 2.67 0.38 5 LOW_AMBIG -1.00 #d 3.54456\r\n< N 38 HB3 36 H 38 #VC 1.000 #W 0.84 1.00 1.00 1.00 3.19 11.94 -1.00 \r\n---\r\n> N 38 HG3 44 H 38 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n> N 38 HB2 61 H 38 #VC 0.855 #W 0.85 1.00 1.00 0.81 4.16 18.30 -1.00 \r\n> N 38 HG 61 H 38 #VC 0.145 #W 0.85 1.00 1.00 0.13 4.25 18.30 -1.00 \r\n> N 38 HG2 64 H 38 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n> 86 110.158 2.812 8.009 1 U 7.907E+06 0.000E+00 e 0 N 38 HB3 24 H 38 #VC 0.001 #W 0.78 1.00 1.00 0.01 0.36 0.51 -1.00 | 2.68 0.38 5 LOW_AMBIG -1.00 #d 3.49206\r\n> N 38 HB3 36 H 38 #VC 0.999 #W 0.84 1.00 1.00 0.99 3.20 11.98 -1.00 \r\n662c662\r\n< 87 110.163 2.092 8.010 1 U 2.423E+07 0.000E+00 e 0 N 38 QE 1 H 38 #VC 0.000 #W 0.55 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.81 0.48 4 MED_UNAMBIG -1.00 #d 2.94099\r\n---\r\n> 87 110.163 2.092 8.010 1 U 2.423E+07 0.000E+00 e 0 N 38 QE 1 H 38 #VC 0.000 #W 0.55 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.84 0.48 4 MED_UNAMBIG -1.00 #d 2.89723\r\n666c666\r\n< N 38 HB 37 H 38 #VC 0.998 #W 0.68 1.00 1.00 0.98 7.19 63.59 -1.00 \r\n---\r\n> N 38 HB 37 H 38 #VC 0.998 #W 0.68 1.00 1.00 0.98 7.23 63.81 -1.00 \r\n668,670c668,670\r\n< N 38 HB 60 H 38 #VC 0.002 #W 0.31 1.00 1.00 0.02 1.28 2.56 -1.00 \r\n< 88 110.169 1.642 8.009 1 U 1.150E+07 0.000E+00 e 0 N 38 HD2 13 H 38 #VC 0.000 #W 0.66 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.83 0.37 5 LOW_AMBIG -1.00 #d 3.32994\r\n< N 38 QB 25 H 38 #VC 0.123 #W 0.78 1.00 1.00 0.12 1.11 1.48 -1.00 \r\n---\r\n> N 38 HB 60 H 38 #VC 0.002 #W 0.31 1.00 1.00 0.02 1.27 2.54 -1.00 \r\n> 88 110.169 1.642 8.009 1 U 1.150E+07 0.000E+00 e 0 N 38 HD2 13 H 38 #VC 0.000 #W 0.66 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.55 0.37 5 LOW_AMBIG -1.00 #d 3.28039\r\n> N 38 QB 25 H 38 #VC 0.186 #W 0.78 1.00 1.00 0.12 1.12 1.56 -1.00 \r\n673,677c673,677\r\n< N 38 HG 48 H 38 #VC 0.877 #W 0.73 1.00 1.00 0.87 1.14 6.20 -1.00 \r\n< N 38 HB3 64 H 38 #VC 0.000 #W 0.30 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< 89 110.180 3.030 8.009 1 U 1.945E+07 0.000E+00 e 0 N 38 QE 9 H 38 #VC 0.000 #W 0.44 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.80 0.38 5 LOW_AMBIG -1.00 #d 3.0507\r\n< N 38 HB3 26 H 38 #VC 0.000 #W 0.10 1.00 1.00 0.00 0.22 0.60 -1.00 \r\n< N 38 HB2 36 H 38 #VC 1.000 #W 0.73 1.00 1.00 1.00 3.87 11.94 -1.00 \r\n---\r\n> N 38 HG 48 H 38 #VC 0.814 #W 0.73 1.00 1.00 0.88 0.71 4.80 -1.00 \r\n> N 38 HB3 64 H 38 #VC 0.000 #W 0.30 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n> 89 110.180 3.030 8.009 1 U 1.945E+07 0.000E+00 e 0 N 38 QE 9 H 38 #VC 0.000 #W 0.44 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.81 0.38 5 LOW_AMBIG -1.00 #d 3.00531\r\n> N 38 HB3 26 H 38 #VC 0.000 #W 0.10 1.00 1.00 0.00 0.21 0.66 -1.00 \r\n> N 38 HB2 36 H 38 #VC 1.000 #W 0.73 1.00 1.00 1.00 3.89 11.98 -1.00 \r\n679,681c679,681\r\n< 90 110.655 8.413 8.845 1 U 8.126E+06 0.000E+00 e 0 N 7 H 10 H 7 #VC 0.985 #W 0.89 10.00 1.00 0.92 7.50 27.82 -1.00 | 16.60 0.63 4 MED_UNAMBIG -1.00 #d 3.52836\r\n< N 7 H 12 H 7 #VC 0.015 #W 0.63 1.00 1.00 0.08 4.59 39.95 -1.00 \r\n< N 7 H 24 H 7 #VC 0.000 #W 0.47 1.00 1.00 0.00 0.00 4.34 -1.00 \r\n---\r\n> 90 110.655 8.413 8.845 1 U 8.126E+06 0.000E+00 e 0 N 7 H 10 H 7 #VC 0.985 #W 0.89 10.00 1.00 0.92 7.29 27.52 -1.00 | 16.60 0.63 4 MED_UNAMBIG -1.00 #d 3.47586\r\n> N 7 H 12 H 7 #VC 0.015 #W 0.63 1.00 1.00 0.08 4.59 39.66 -1.00 \r\n> N 7 H 24 H 7 #VC 0.000 #W 0.47 1.00 1.00 0.00 0.00 4.47 -1.00 \r\n685,687c685,687\r\n< 91 110.667 0.669 8.841 1 U 7.009E+06 0.000E+00 e 0 N 7 QG2 5 H 7 #VC 0.243 #W 0.86 1.00 1.00 0.37 2.43 8.83 -1.00 | 3.17 0.19 5 LOW_AMBIG -1.00 #d 3.6164\r\n< N 7 HG13 12 H 7 #VC 0.316 #W 0.81 1.00 1.00 0.33 3.75 39.95 -1.00 \r\n< N 7 QG2 12 H 7 #VC 0.441 #W 0.95 1.00 1.00 0.28 5.32 39.95 -1.00 \r\n---\r\n> 91 110.667 0.669 8.841 1 U 7.009E+06 0.000E+00 e 0 N 7 QG2 5 H 7 #VC 0.237 #W 0.86 1.00 1.00 0.36 2.44 8.82 -1.00 | 3.17 0.20 5 LOW_AMBIG -1.00 #d 3.56259\r\n> N 7 HG13 12 H 7 #VC 0.307 #W 0.81 1.00 1.00 0.33 3.66 39.66 -1.00 \r\n> N 7 QG2 12 H 7 #VC 0.457 #W 0.95 1.00 1.00 0.29 5.30 39.66 -1.00 \r\n691,692c691,692\r\n< 92 110.670 6.948 8.842 1 U 9.642E+06 0.000E+00 e 0 N 7 QD 6 H 7 #VC 1.000 #W 0.88 1.00 1.00 1.00 6.25 44.57 -1.00 | 5.51 0.50 4 MED_UNAMBIG -1.00 #d 3.84913\r\n< 93 110.680 2.163 8.844 1 U 7.285E+06 0.000E+00 e 0 N 7 QB 1 H 7 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.08 0.22 5 LOW_AMBIG -1.00 #d 3.80353\r\n---\r\n> 92 110.670 6.948 8.842 1 U 9.642E+06 0.000E+00 e 0 N 7 QD 6 H 7 #VC 1.000 #W 0.88 1.00 1.00 1.00 6.25 44.60 -1.00 | 5.52 0.50 4 MED_UNAMBIG -1.00 #d 3.79186\r\n> 93 110.680 2.163 8.844 1 U 7.285E+06 0.000E+00 e 0 N 7 QB 1 H 7 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.05 0.22 5 LOW_AMBIG -1.00 #d 3.74801\r\n694,696c694,696\r\n< N 7 HB 5 H 7 #VC 0.422 #W 0.92 1.00 1.00 0.22 2.28 8.83 -1.00 \r\n< N 7 QG 11 H 7 #VC 0.578 #W 0.18 1.00 1.00 0.72 4.91 23.44 -1.00 \r\n< N 7 HG2 59 H 7 #VC 0.000 #W 0.68 1.00 1.00 0.06 0.00 0.00 -1.00 \r\n---\r\n> N 7 HB 5 H 7 #VC 0.419 #W 0.92 1.00 1.00 0.21 2.27 8.82 -1.00 \r\n> N 7 QG 11 H 7 #VC 0.581 #W 0.18 1.00 1.00 0.70 4.91 23.04 -1.00 \r\n> N 7 HG2 59 H 7 #VC 0.000 #W 0.68 1.00 1.00 0.09 0.00 0.00 -1.00 \r\n698c698\r\n< 94 110.683 2.075 8.844 1 U 1.833E+07 0.000E+00 e 0 N 7 QE 1 H 7 #VC 0.000 #W 0.21 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.10 0.39 5 LOW_AMBIG -1.00 #d 3.45831\r\n---\r\n> 94 110.683 2.075 8.844 1 U 1.833E+07 0.000E+00 e 0 N 7 QE 1 H 7 #VC 0.000 #W 0.21 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.37 0.40 5 LOW_AMBIG -1.00 #d 3.40685\r\n700c700\r\n< N 7 QB 11 H 7 #VC 1.000 #W 0.95 1.00 1.00 0.80 4.06 23.44 -1.00 \r\n---\r\n> N 7 QB 11 H 7 #VC 1.000 #W 0.95 1.00 1.00 0.95 3.71 23.04 -1.00 \r\n702,703c702,703\r\n< N 7 HG2 57 H 7 #VC 0.000 #W 0.95 1.00 1.00 0.20 0.00 0.62 -1.00 \r\n< 95 110.691 5.114 8.842 1 U 1.821E+07 0.000E+00 e 0 N 7 HB 7 H 7 #VC 1.000 #W 0.95 1.00 10.00 0.90 5.38 43.05 -1.00 | 17.08 0.50 4 MED_UNAMBIG -1.00 #d 3.08437\r\n---\r\n> N 7 HG2 57 H 7 #VC 0.000 #W 0.95 1.00 1.00 0.05 0.00 0.63 -1.00 \r\n> 95 110.691 5.114 8.842 1 U 1.821E+07 0.000E+00 e 0 N 7 HB 7 H 7 #VC 1.000 #W 0.95 1.00 10.00 0.90 5.38 43.07 -1.00 | 17.08 0.50 4 MED_UNAMBIG -1.00 #d 3.03848\r\n705,706c705,706\r\n< N 7 HA 57 H 7 #VC 0.000 #W 0.48 1.00 1.00 0.10 0.00 0.62 -1.00 \r\n< 96 110.694 3.136 8.843 1 U 4.865E+07 0.000E+00 e 0 N 7 HB2 6 H 7 #VC 1.000 #W 0.95 1.00 1.00 1.00 6.26 44.57 -1.00 | 5.97 0.50 4 MED_UNAMBIG -1.00 #d 2.61842\r\n---\r\n> N 7 HA 57 H 7 #VC 0.000 #W 0.48 1.00 1.00 0.10 0.00 0.63 -1.00 \r\n> 96 110.694 3.136 8.843 1 U 4.865E+07 0.000E+00 e 0 N 7 HB2 6 H 7 #VC 1.000 #W 0.95 1.00 1.00 1.00 6.27 44.60 -1.00 | 5.95 0.50 4 MED_UNAMBIG -1.00 #d 2.57951\r\n716,717c716,717\r\n< 98 110.694 7.340 8.843 1 U 4.870E+07 0.000E+00 e 0 N 7 H 9 H 7 #VC 0.007 #W 0.32 1.00 1.00 0.14 1.79 5.07 -1.00 | 11.11 0.50 4 MED_UNAMBIG -1.00 #d 2.61806\r\n< N 7 H 11 H 7 #VC 0.993 #W 1.00 2.50 1.00 0.85 5.17 23.44 -1.00 \r\n---\r\n> 98 110.694 7.340 8.843 1 U 4.870E+07 0.000E+00 e 0 N 7 H 9 H 7 #VC 0.007 #W 0.32 1.00 1.00 0.14 1.82 4.92 -1.00 | 10.91 0.50 4 MED_UNAMBIG -1.00 #d 2.57927\r\n> N 7 H 11 H 7 #VC 0.992 #W 1.00 2.50 1.00 0.84 5.14 23.04 -1.00 \r\n719,721c719,721\r\n< N 7 HE21 57 H 7 #VC 0.000 #W 1.00 1.00 1.00 0.01 0.31 0.62 -1.00 \r\n< 99 110.694 8.796 8.844 1 U 2.627E+08 0.000E+00 e 0 N 7 H 5 H 7 #VC 0.011 #W 0.20 1.00 1.00 0.10 2.93 8.83 -1.00 | 5.37 0.50 4 MED_UNAMBIG -1.00 #d 1.97686 #eliminated: DistViol 2 (2) violated by >2.48305A (1.5A) \r\n< N 7 H 6 H 7 #VC 0.989 #W 0.95 1.00 1.00 0.89 6.27 44.57 -1.00 \r\n---\r\n> N 7 HE21 57 H 7 #VC 0.001 #W 1.00 1.00 1.00 0.02 0.31 0.63 -1.00 \r\n> 99 110.694 8.796 8.844 1 U 2.627E+08 0.000E+00 e 0 N 7 H 5 H 7 #VC 0.011 #W 0.20 1.00 1.00 0.10 2.92 8.82 -1.00 | 5.37 0.50 4 MED_UNAMBIG -1.00 #d 1.94744 #eliminated: DistViol 2 (2) violated by >2.51247A (1.5A) \r\n> N 7 H 6 H 7 #VC 0.989 #W 0.95 1.00 1.00 0.89 6.27 44.60 -1.00 \r\n729,731c729,731\r\n< 100 110.695 5.827 8.843 1 U 2.444E+08 0.000E+00 e 0 N 7 HA 6 H 7 #VC 0.676 #W 0.94 1.00 10.00 0.68 6.26 44.57 -1.00 | 18.78 0.50 3 MED_AMBIG -1.00 #d 2.00079\r\n< N 7 HG1 7 H 7 #VC 0.324 #W 0.94 1.00 10.00 0.32 5.38 43.05 -1.00 \r\n< 101 110.695 5.218 8.843 1 U 4.297E+07 0.000E+00 e 0 N 7 HA 7 H 7 #VC 1.000 #W 0.99 1.00 10.00 1.00 5.38 43.05 -1.00 | 19.85 0.50 4 MED_UNAMBIG -1.00 #d 2.67316\r\n---\r\n> 100 110.695 5.827 8.843 1 U 2.444E+08 0.000E+00 e 0 N 7 HA 6 H 7 #VC 0.676 #W 0.94 1.00 10.00 0.68 6.27 44.60 -1.00 | 18.78 0.50 3 MED_AMBIG -1.00 #d 1.97102\r\n> N 7 HG1 7 H 7 #VC 0.324 #W 0.94 1.00 10.00 0.32 5.38 43.07 -1.00 \r\n> 101 110.695 5.218 8.843 1 U 4.297E+07 0.000E+00 e 0 N 7 HA 7 H 7 #VC 1.000 #W 0.99 1.00 10.00 1.00 5.38 43.07 -1.00 | 19.85 0.50 4 MED_UNAMBIG -1.00 #d 2.63339\r\n733,736c733,736\r\n< 102 110.695 1.516 8.843 1 U 1.260E+08 0.000E+00 e 0 N 7 QG2 7 H 7 #VC 0.999 #W 0.95 1.00 10.00 0.99 5.38 43.05 -1.00 | 18.96 0.50 4 MED_UNAMBIG -1.00 #d 2.23458\r\n< N 7 HG2 9 H 7 #VC 0.000 #W 0.24 1.00 1.00 0.00 1.28 5.07 -1.00 \r\n< N 7 HG12 12 H 7 #VC 0.000 #W 0.43 1.00 1.00 0.00 3.97 39.95 -1.00 \r\n< N 7 HD3 13 H 7 #VC 0.000 #W 0.98 1.00 1.00 0.00 1.81 4.43 -1.00 \r\n---\r\n> 102 110.695 1.516 8.843 1 U 1.260E+08 0.000E+00 e 0 N 7 QG2 7 H 7 #VC 0.999 #W 0.95 1.00 10.00 0.99 5.38 43.07 -1.00 | 18.95 0.50 4 MED_UNAMBIG -1.00 #d 2.20137\r\n> N 7 HG2 9 H 7 #VC 0.000 #W 0.24 1.00 1.00 0.00 1.10 4.92 -1.00 \r\n> N 7 HG12 12 H 7 #VC 0.000 #W 0.43 1.00 1.00 0.00 3.98 39.66 -1.00 \r\n> N 7 HD3 13 H 7 #VC 0.000 #W 0.98 1.00 1.00 0.00 1.81 4.44 -1.00 \r\n748,749c748,749\r\n< 103 110.696 2.579 8.843 1 U 2.406E+07 0.000E+00 e 0 N 7 HB3 6 H 7 #VC 0.983 #W 1.00 1.00 1.00 0.86 6.27 44.57 -1.00 | 5.44 0.50 4 MED_UNAMBIG -1.00 #d 2.94444\r\n< N 7 HE3 13 H 7 #VC 0.017 #W 0.35 1.00 1.00 0.14 1.81 4.43 -1.00 \r\n---\r\n> 103 110.696 2.579 8.843 1 U 2.406E+07 0.000E+00 e 0 N 7 HB3 6 H 7 #VC 0.999 #W 1.00 1.00 1.00 0.99 6.27 44.60 -1.00 | 6.19 0.50 4 MED_UNAMBIG -1.00 #d 2.90063\r\n> N 7 HE3 13 H 7 #VC 0.001 #W 0.35 1.00 1.00 0.01 1.81 4.44 -1.00 \r\n752,754c752,754\r\n< 104 110.697 4.418 8.843 1 U 2.158E+07 0.000E+00 e 0 N 7 HA 9 H 7 #VC 0.016 #W 0.92 1.00 1.00 0.03 2.01 5.07 -1.00 | 3.11 0.38 5 LOW_AMBIG -1.00 #d 2.99831\r\n< N 7 HA 11 H 7 #VC 0.338 #W 0.92 1.00 1.00 0.28 4.13 23.44 -1.00 \r\n< N 7 HA 12 H 7 #VC 0.646 #W 0.83 1.00 1.00 0.69 3.47 39.95 -1.00 \r\n---\r\n> 104 110.697 4.418 8.843 1 U 2.158E+07 0.000E+00 e 0 N 7 HA 9 H 7 #VC 0.016 #W 0.92 1.00 1.00 0.03 2.01 4.92 -1.00 | 3.12 0.38 5 LOW_AMBIG -1.00 #d 2.9537\r\n> N 7 HA 11 H 7 #VC 0.338 #W 0.92 1.00 1.00 0.28 4.13 23.04 -1.00 \r\n> N 7 HA 12 H 7 #VC 0.646 #W 0.83 1.00 1.00 0.69 3.48 39.66 -1.00 \r\n760c760\r\n< 105 110.715 1.203 8.843 1 U 8.414E+06 0.000E+00 e 0 N 7 QG 13 H 7 #VC 1.000 #W 0.40 1.00 1.00 0.99 0.81 4.43 -1.00 | 0.32 0.27 5 LOW_AMBIG -1.00 #d 3.93753\r\n---\r\n> 105 110.715 1.203 8.843 1 U 8.414E+06 0.000E+00 e 0 N 7 QG 13 H 7 #VC 1.000 #W 0.40 1.00 1.00 0.99 0.81 4.44 -1.00 | 0.32 0.27 5 LOW_AMBIG -1.00 #d 3.87894\r\n766c766\r\n< 106 111.517 5.097 7.353 1 U 3.571E+06 0.000E+00 e 0 NE2 57 HB 7 HE21 57 #VC 0.001 #W 0.36 1.00 1.00 0.14 0.31 0.62 -1.00 | 11.22 0.49 4 MED_UNAMBIG -1.00 #d 4.04657 #eliminated: DistViol 2 (2) violated by >1.95404A (1.5A) \r\n---\r\n> 106 111.517 5.097 7.353 1 U 3.571E+06 0.000E+00 e 0 NE2 57 HB 7 HE21 57 #VC 0.002 #W 0.36 1.00 1.00 0.17 0.31 0.63 -1.00 | 10.90 0.49 4 MED_UNAMBIG -1.00 #d 3.98636\r\n768c768\r\n< NE2 57 HA 57 HE21 57 #VC 0.999 #W 0.66 1.00 10.00 0.84 7.53 130.43 -1.00 \r\n---\r\n> NE2 57 HA 57 HE21 57 #VC 0.998 #W 0.66 1.00 10.00 0.82 7.53 130.43 -1.00 \r\n770,771c770,771\r\n< 107 111.589 4.352 6.858 1 U 9.120E+06 0.000E+00 e 0 NE2 57 HA 8 HE22 57 #VC 0.982 #W 0.99 1.00 1.00 0.97 1.39 4.77 -1.00 | 1.36 0.38 5 LOW_AMBIG -1.00 #d 3.46114\r\n< NE2 57 HD2 8 HE22 57 #VC 0.018 #W 0.83 1.00 1.00 0.03 0.99 4.77 -1.00 \r\n---\r\n> 107 111.589 4.352 6.858 1 U 9.120E+06 0.000E+00 e 0 NE2 57 HA 8 HE22 57 #VC 0.983 #W 0.99 1.00 1.00 0.97 1.41 4.80 -1.00 | 1.38 0.38 5 LOW_AMBIG -1.00 #d 3.40965\r\n> NE2 57 HD2 8 HE22 57 #VC 0.017 #W 0.83 1.00 1.00 0.03 0.99 4.80 -1.00 \r\n775c775\r\n< 108 111.597 1.864 6.857 1 U 1.685E+07 0.000E+00 e 0 NE2 57 HB3 2 HE22 57 #VC 0.000 #W 0.24 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.59 0.50 4 MED_UNAMBIG -1.00 #d 3.12454\r\n---\r\n> 108 111.597 1.864 6.857 1 U 1.685E+07 0.000E+00 e 0 NE2 57 HB3 2 HE22 57 #VC 0.000 #W 0.24 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.58 0.50 3 MED_AMBIG -1.00 #d 3.07805\r\n779,780c779,780\r\n< NE2 57 HB3 57 HE22 57 #VC 0.033 #W 0.98 1.00 10.00 0.03 7.31 130.43 -1.00 \r\n< NE2 57 HG3 57 HE22 57 #VC 0.967 #W 0.98 1.00 10.00 0.97 7.31 130.43 -1.00 \r\n---\r\n> NE2 57 HB3 57 HE22 57 #VC 0.191 #W 0.98 1.00 10.00 0.19 7.31 130.43 -1.00 \r\n> NE2 57 HG3 57 HE22 57 #VC 0.809 #W 0.98 1.00 10.00 0.81 7.31 130.43 -1.00 \r\n782c782\r\n< 109 111.600 6.859 7.345 1 U 9.533E+08 0.000E+00 e 0 NE2 57 QD 24 HE21 57 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.64 0.64 -1.00 | 19.96 0.81 0 HI_UNAMBIG -1.00 #d 1.59471\r\n---\r\n> 109 111.600 6.859 7.345 1 U 9.533E+08 0.000E+00 e 0 NE2 57 QD 24 HE21 57 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.64 0.64 -1.00 | 19.96 0.81 0 HI_UNAMBIG -1.00 #d 1.57098\r\n785c785\r\n< 110 111.602 7.345 6.858 1 U 8.611E+08 0.000E+00 e 0 NE2 57 H 9 HE22 57 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.99 1.62 -1.00 | 19.34 0.81 0 HI_UNAMBIG -1.00 #d 1.62198\r\n---\r\n> 110 111.602 7.345 6.858 1 U 8.611E+08 0.000E+00 e 0 NE2 57 H 9 HE22 57 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.99 1.62 -1.00 | 19.37 0.81 0 HI_UNAMBIG -1.00 #d 1.59784\r\n789,790c789,790\r\n< 113 111.606 2.068 7.344 1 U 4.246E+07 0.000E+00 e 0 NE2 57 HG3 2 HE21 57 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.63 0.50 4 MED_UNAMBIG -1.00 #d 2.67849\r\n< NE2 57 HB2 9 HE21 57 #VC 0.000 #W 0.16 1.00 1.00 0.01 0.31 1.62 -1.00 \r\n---\r\n> 113 111.606 2.068 7.344 1 U 4.246E+07 0.000E+00 e 0 NE2 57 HG3 2 HE21 57 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.79 0.50 4 MED_UNAMBIG -1.00 #d 2.63863\r\n> NE2 57 HB2 9 HE21 57 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.31 1.62 -1.00 \r\n794,796c794,796\r\n< NE2 57 HG2 57 HE21 57 #VC 1.000 #W 0.99 1.00 10.00 0.99 7.31 130.43 -1.00 \r\n< 114 111.610 2.061 6.860 1 U 1.831E+07 0.000E+00 e 0 NE2 57 HG3 2 HE22 57 #VC 0.000 #W 0.63 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.94 0.50 4 MED_UNAMBIG -1.00 #d 3.08156\r\n< NE2 57 HB2 9 HE22 57 #VC 0.000 #W 0.30 1.00 1.00 0.00 0.31 1.62 -1.00 \r\n---\r\n> NE2 57 HG2 57 HE21 57 #VC 1.000 #W 0.99 1.00 10.00 1.00 7.31 130.43 -1.00 \r\n> 114 111.610 2.061 6.860 1 U 1.831E+07 0.000E+00 e 0 NE2 57 HG3 2 HE22 57 #VC 0.000 #W 0.63 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.76 0.50 4 MED_UNAMBIG -1.00 #d 3.03573\r\n> NE2 57 HB2 9 HE22 57 #VC 0.000 #W 0.30 1.00 1.00 0.01 0.31 1.62 -1.00 \r\n800,801c800,801\r\n< NE2 57 HG2 57 HE22 57 #VC 1.000 #W 0.90 1.00 10.00 1.00 7.31 130.43 -1.00 \r\n< 115 111.611 1.869 7.345 1 U 3.273E+07 0.000E+00 e 0 NE2 57 HB3 2 HE21 57 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.95 0.50 3 MED_AMBIG -1.00 #d 2.79723\r\n---\r\n> NE2 57 HG2 57 HE22 57 #VC 1.000 #W 0.90 1.00 10.00 0.99 7.31 130.43 -1.00 \r\n> 115 111.611 1.869 7.345 1 U 3.273E+07 0.000E+00 e 0 NE2 57 HB3 2 HE21 57 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.95 0.50 4 MED_UNAMBIG -1.00 #d 2.75561\r\n805,806c805,806\r\n< NE2 57 HB3 57 HE21 57 #VC 0.178 #W 0.90 1.00 10.00 0.18 7.31 130.43 -1.00 \r\n< NE2 57 HG3 57 HE21 57 #VC 0.822 #W 0.90 1.00 10.00 0.82 7.31 130.43 -1.00 \r\n---\r\n> NE2 57 HB3 57 HE21 57 #VC 0.049 #W 0.90 1.00 10.00 0.05 7.31 130.43 -1.00 \r\n> NE2 57 HG3 57 HE21 57 #VC 0.951 #W 0.90 1.00 10.00 0.95 7.31 130.43 -1.00 \r\n808,809c808,809\r\n< 116 111.613 4.351 7.344 1 U 1.845E+07 0.000E+00 e 0 NE2 57 HA 8 HE21 57 #VC 0.970 #W 0.99 1.00 1.00 0.95 1.40 4.77 -1.00 | 1.36 0.38 5 LOW_AMBIG -1.00 #d 3.07765\r\n< NE2 57 HD2 8 HE21 57 #VC 0.030 #W 0.85 1.00 1.00 0.05 0.99 4.77 -1.00 \r\n---\r\n> 116 111.613 4.351 7.344 1 U 1.845E+07 0.000E+00 e 0 NE2 57 HA 8 HE21 57 #VC 0.992 #W 0.99 1.00 1.00 0.99 1.40 4.80 -1.00 | 1.38 0.38 5 LOW_AMBIG -1.00 #d 3.03186\r\n> NE2 57 HD2 8 HE21 57 #VC 0.008 #W 0.85 1.00 1.00 0.01 1.00 4.80 -1.00 \r\n813,815c813,815\r\n< 117 111.814 2.142 7.497 1 U 4.368E+06 0.000E+00 e 0 NE2 17 QB 1 HE21 17 #VC 0.892 #W 0.64 1.00 1.00 0.70 1.61 6.26 -1.00 | 0.81 0.36 5 LOW_AMBIG -1.00 #d 4.31816\r\n< NE2 17 QE 1 HE21 17 #VC 0.108 #W 0.19 1.00 1.00 0.30 1.53 6.26 -1.00 \r\n< NE2 17 HG3 4 HE21 17 #VC 0.000 #W 0.38 1.00 1.00 0.00 0.31 0.94 -1.00 \r\n---\r\n> 117 111.814 2.142 7.497 1 U 4.368E+06 0.000E+00 e 0 NE2 17 QB 1 HE21 17 #VC 0.832 #W 0.64 1.00 1.00 0.54 1.75 6.26 -1.00 | 0.72 0.36 5 LOW_AMBIG -1.00 #d 4.21731\r\n> NE2 17 QE 1 HE21 17 #VC 0.167 #W 0.19 1.00 1.00 0.46 1.37 6.26 -1.00 \r\n> NE2 17 HG3 4 HE21 17 #VC 0.001 #W 0.38 1.00 1.00 0.00 0.31 0.94 -1.00 \r\n820c820\r\n< 118 111.853 1.851 7.499 1 U 5.677E+06 0.000E+00 e 0 NE2 17 HB3 2 HE21 17 #VC 0.000 #W 0.52 1.00 1.00 0.01 0.72 0.72 -1.00 | 8.36 0.44 5 LOW_AMBIG -1.00 #d 3.74586\r\n---\r\n> 118 111.853 1.851 7.499 1 U 5.677E+06 0.000E+00 e 0 NE2 17 HB3 2 HE21 17 #VC 0.000 #W 0.52 1.00 1.00 0.00 0.73 0.73 -1.00 | 8.16 0.43 5 LOW_AMBIG -1.00 #d 3.69009\r\n822,823c822,823\r\n< NE2 17 HB2 17 HE21 17 #VC 0.346 #W 0.31 1.00 10.00 0.46 6.41 75.31 -1.00 \r\n< NE2 17 HB3 17 HE21 17 #VC 0.654 #W 0.52 1.00 10.00 0.53 6.41 75.31 -1.00 \r\n---\r\n> NE2 17 HB2 17 HE21 17 #VC 0.394 #W 0.31 1.00 10.00 0.52 6.41 75.31 -1.00 \r\n> NE2 17 HB3 17 HE21 17 #VC 0.606 #W 0.52 1.00 10.00 0.48 6.41 75.31 -1.00 \r\n828,829c828,829\r\n< 119 111.860 0.764 6.801 1 U 9.989E+06 0.000E+00 e 0 NE2 17 QG1 3 HE22 17 #VC 0.014 #W 0.40 1.00 1.00 0.09 0.99 22.73 -1.00 | 2.44 0.38 5 LOW_AMBIG -1.00 #d 3.40904 #eliminated: DistViol 2 (2) violated by >2.06939A (1.5A) \r\n< NE2 17 QG2 3 HE22 17 #VC 0.984 #W 0.90 1.00 1.00 0.60 4.40 22.73 -1.00 \r\n---\r\n> 119 111.860 0.764 6.801 1 U 9.989E+06 0.000E+00 e 0 NE2 17 QG1 3 HE22 17 #VC 0.016 #W 0.40 1.00 1.00 0.10 0.99 22.72 -1.00 | 2.63 0.38 5 LOW_AMBIG -1.00 #d 3.35831 #eliminated: DistViol 2 (2) violated by >2.94713A (1.5A) \r\n> NE2 17 QG2 3 HE22 17 #VC 0.981 #W 0.90 1.00 1.00 0.65 4.40 22.72 -1.00 \r\n831c831\r\n< NE2 17 QD1 15 HE22 17 #VC 0.002 #W 0.67 1.00 1.00 0.01 0.70 1.40 -1.00 \r\n---\r\n> NE2 17 QD1 15 HE22 17 #VC 0.003 #W 0.67 1.00 1.00 0.02 0.70 1.40 -1.00 \r\n835c835\r\n< NE2 17 QG1 51 HE22 17 #VC 0.000 #W 0.22 1.00 1.00 0.28 0.00 0.00 -1.00 \r\n---\r\n> NE2 17 QG1 51 HE22 17 #VC 0.000 #W 0.22 1.00 1.00 0.21 0.00 0.00 -1.00 \r\n838c838\r\n< 120 111.865 6.811 7.493 1 U 6.507E+08 0.000E+00 e 0 NE2 17 HE22 17 HE21 17 #VC 1.000 #W 0.81 20.00 10.00 1.00 6.00 75.31 -1.00 | 16.17 0.81 0 HI_UNAMBIG -1.00 #d 1.6995\r\n---\r\n> 120 111.865 6.811 7.493 1 U 6.507E+08 0.000E+00 e 0 NE2 17 HE22 17 HE21 17 #VC 1.000 #W 0.81 20.00 10.00 1.00 6.00 75.31 -1.00 | 16.17 0.81 0 HI_UNAMBIG -1.00 #d 1.67422\r\n842,843c842,843\r\n< 122 111.870 0.758 7.494 1 U 1.168E+07 0.000E+00 e 0 NE2 17 QG1 3 HE21 17 #VC 0.010 #W 0.27 1.00 1.00 0.11 0.99 22.73 -1.00 | 2.77 0.38 5 LOW_AMBIG -1.00 #d 3.32133 #eliminated: DistViol 2 (2) violated by >2.98412A (1.5A) \r\n< NE2 17 QG2 3 HE21 17 #VC 0.988 #W 0.95 1.00 1.00 0.65 4.40 22.73 -1.00 \r\n---\r\n> 122 111.870 0.758 7.494 1 U 1.168E+07 0.000E+00 e 0 NE2 17 QG1 3 HE21 17 #VC 0.009 #W 0.27 1.00 1.00 0.09 0.99 22.72 -1.00 | 2.56 0.38 5 LOW_AMBIG -1.00 #d 3.27191 #eliminated: DistViol 2 (2) violated by >2.20652A (1.5A) \r\n> NE2 17 QG2 3 HE21 17 #VC 0.989 #W 0.95 1.00 1.00 0.61 4.39 22.72 -1.00 \r\n845c845\r\n< NE2 17 QD1 15 HE21 17 #VC 0.002 #W 0.52 1.00 1.00 0.02 0.70 1.40 -1.00 \r\n---\r\n> NE2 17 QD1 15 HE21 17 #VC 0.002 #W 0.52 1.00 1.00 0.01 0.70 1.40 -1.00 \r\n849c849\r\n< NE2 17 QG1 51 HE21 17 #VC 0.000 #W 0.36 1.00 1.00 0.21 0.00 0.00 -1.00 \r\n---\r\n> NE2 17 QG1 51 HE21 17 #VC 0.000 #W 0.36 1.00 1.00 0.28 0.00 0.00 -1.00 \r\n851,853c851,853\r\n< 124 111.872 2.142 6.801 1 U 6.061E+06 0.000E+00 e 0 NE2 17 QB 1 HE22 17 #VC 0.832 #W 0.89 1.00 1.00 0.54 1.75 6.26 -1.00 | 1.00 0.37 5 LOW_AMBIG -1.00 #d 4.05355\r\n< NE2 17 QE 1 HE22 17 #VC 0.167 #W 0.27 1.00 1.00 0.46 1.37 6.26 -1.00 \r\n< NE2 17 HG3 4 HE22 17 #VC 0.001 #W 0.53 1.00 1.00 0.00 0.31 0.94 -1.00 \r\n---\r\n> 124 111.872 2.142 6.801 1 U 6.061E+06 0.000E+00 e 0 NE2 17 QB 1 HE22 17 #VC 0.892 #W 0.89 1.00 1.00 0.70 1.61 6.26 -1.00 | 1.12 0.37 5 LOW_AMBIG -1.00 #d 4.0279\r\n> NE2 17 QE 1 HE22 17 #VC 0.108 #W 0.27 1.00 1.00 0.30 1.53 6.26 -1.00 \r\n> NE2 17 HG3 4 HE22 17 #VC 0.000 #W 0.53 1.00 1.00 0.00 0.31 0.94 -1.00 \r\n858c858\r\n< 125 111.873 2.276 7.494 1 U 2.648E+07 0.000E+00 e 0 NE2 17 QG 8 HE21 17 #VC 0.000 #W 0.41 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.41 0.50 4 MED_UNAMBIG -1.00 #d 3.2527\r\n---\r\n> 125 111.873 2.276 7.494 1 U 2.648E+07 0.000E+00 e 0 NE2 17 QG 8 HE21 17 #VC 0.000 #W 0.41 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.42 0.50 4 MED_UNAMBIG -1.00 #d 3.20427\r\n862c862\r\n< 126 111.878 7.501 6.808 1 U 8.453E+08 0.000E+00 e 0 NE2 17 HE21 17 HE22 17 #VC 1.000 #W 0.84 20.00 10.00 1.00 6.00 75.31 -1.00 | 16.76 0.81 0 HI_UNAMBIG -1.00 #d 1.62699\r\n---\r\n> 126 111.878 7.501 6.808 1 U 8.453E+08 0.000E+00 e 0 NE2 17 HE21 17 HE22 17 #VC 1.000 #W 0.84 20.00 10.00 1.00 6.00 75.31 -1.00 | 16.76 0.81 0 HI_UNAMBIG -1.00 #d 1.60278\r\n865c865\r\n< 127 111.879 2.273 6.807 1 U 1.228E+07 0.000E+00 e 0 NE2 17 QG 8 HE22 17 #VC 0.000 #W 0.50 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.32 0.50 4 MED_UNAMBIG -1.00 #d 3.69707\r\n---\r\n> 127 111.879 2.273 6.807 1 U 1.228E+07 0.000E+00 e 0 NE2 17 QG 8 HE22 17 #VC 0.000 #W 0.50 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.29 0.50 4 MED_UNAMBIG -1.00 #d 3.64214\r\n869,870c869,870\r\n< 128 112.020 0.790 9.268 1 U 5.166E+06 0.000E+00 e 0 N 20 QG1 3 H 20 #VC 0.189 #W 0.98 1.00 1.00 0.06 0.36 2.88 -1.00 | 0.11 0.14 5 LOW_AMBIG -1.00 #d 3.80504\r\n< N 20 QG2 3 H 20 #VC 0.222 #W 0.32 1.00 1.00 0.06 1.26 2.88 -1.00 \r\n---\r\n> 128 112.020 0.790 9.268 1 U 5.166E+06 0.000E+00 e 0 N 20 QG1 3 H 20 #VC 0.187 #W 0.98 1.00 1.00 0.06 0.35 2.85 -1.00 | 0.11 0.14 5 LOW_AMBIG -1.00 #d 3.74843\r\n> N 20 QG2 3 H 20 #VC 0.220 #W 0.32 1.00 1.00 0.06 1.25 2.85 -1.00 \r\n874c874\r\n< N 20 QD1 22 H 20 #VC 0.389 #W 0.86 1.00 1.00 0.04 1.15 1.15 -1.00 \r\n---\r\n> N 20 QD1 22 H 20 #VC 0.391 #W 0.86 1.00 1.00 0.04 1.15 1.15 -1.00 \r\n879c879\r\n< N 20 QD2 52 H 20 #VC 0.183 #W 0.86 1.00 1.00 0.11 0.23 0.54 -1.00 \r\n---\r\n> N 20 QD2 52 H 20 #VC 0.184 #W 0.86 1.00 1.00 0.11 0.23 0.54 -1.00 \r\n882c882\r\n< 129 112.031 4.715 9.269 1 U 9.738E+06 0.000E+00 e 0 N 20 HB 20 H 20 #VC 1.000 #W 0.92 1.00 10.00 1.00 3.46 6.93 -1.00 | 18.46 0.50 4 MED_UNAMBIG -1.00 #d 3.42353\r\n---\r\n> 129 112.031 4.715 9.269 1 U 9.738E+06 0.000E+00 e 0 N 20 HB 20 H 20 #VC 1.000 #W 0.92 1.00 10.00 1.00 3.46 6.93 -1.00 | 18.46 0.50 4 MED_UNAMBIG -1.00 #d 3.37259\r\n886c886\r\n< 130 112.036 8.395 9.268 1 U 4.745E+06 0.000E+00 e 0 N 20 H 10 H 20 #VC 0.000 #W 0.71 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.66 0.37 5 LOW_AMBIG -1.00 #d 3.85948 #eliminated: Network\r\n---\r\n> 130 112.036 8.395 9.268 1 U 4.745E+06 0.000E+00 e 0 N 20 H 10 H 20 #VC 0.000 #W 0.71 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.66 0.37 5 LOW_AMBIG -1.00 #d 3.80205 #eliminated: Network\r\n894c894\r\n< 131 112.043 8.538 9.267 1 U 5.564E+06 0.000E+00 e 0 N 20 H 21 H 20 #VC 1.000 #W 0.61 1.00 1.00 1.00 2.46 7.68 -1.00 | 1.49 0.36 5 LOW_AMBIG -1.00 #d 3.75827\r\n---\r\n> 131 112.043 8.538 9.267 1 U 5.564E+06 0.000E+00 e 0 N 20 H 21 H 20 #VC 1.000 #W 0.61 1.00 1.00 1.00 2.47 7.68 -1.00 | 1.49 0.36 5 LOW_AMBIG -1.00 #d 3.70235\r\n898c898\r\n< 132 112.046 7.506 9.267 1 U 2.386E+07 0.000E+00 e 0 N 20 HE21 17 H 20 #VC 0.000 #W 0.65 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.57 0.38 5 LOW_AMBIG -1.00 #d 2.94854\r\n---\r\n> 132 112.046 7.506 9.267 1 U 2.386E+07 0.000E+00 e 0 N 20 HE21 17 H 20 #VC 0.000 #W 0.65 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.57 0.38 5 LOW_AMBIG -1.00 #d 2.90467\r\n901c901\r\n< 133 112.046 3.173 9.267 1 U 7.460E+07 0.000E+00 e 0 N 20 HB2 23 H 20 #VC 1.000 #W 0.89 1.00 1.00 1.00 1.51 3.35 -1.00 | 1.35 0.37 5 LOW_AMBIG -1.00 #d 2.43835\r\n---\r\n> 133 112.046 3.173 9.267 1 U 7.460E+07 0.000E+00 e 0 N 20 HB2 23 H 20 #VC 1.000 #W 0.89 1.00 1.00 1.00 1.52 3.35 -1.00 | 1.35 0.37 5 LOW_AMBIG -1.00 #d 2.40207\r\n908c908\r\n< 134 112.048 4.498 9.267 1 U 1.991E+08 0.000E+00 e 0 N 20 HA 19 H 20 #VC 1.000 #W 0.89 1.00 10.00 1.00 2.26 4.53 -1.00 | 17.73 0.50 4 MED_UNAMBIG -1.00 #d 2.07033\r\n---\r\n> 134 112.048 4.498 9.267 1 U 1.991E+08 0.000E+00 e 0 N 20 HA 19 H 20 #VC 1.000 #W 0.89 1.00 10.00 1.00 2.26 4.53 -1.00 | 17.73 0.50 4 MED_UNAMBIG -1.00 #d 2.03953\r\n914c914\r\n< 135 112.049 7.940 9.264 1 U 1.102E+07 0.000E+00 e 0 N 20 H 19 H 20 #VC 1.000 #W 0.78 1.00 1.00 1.00 2.26 4.53 -1.00 | 1.77 0.37 5 LOW_AMBIG -1.00 #d 3.35368\r\n---\r\n> 135 112.049 7.940 9.264 1 U 1.102E+07 0.000E+00 e 0 N 20 H 19 H 20 #VC 1.000 #W 0.78 1.00 1.00 1.00 2.26 4.53 -1.00 | 1.77 0.37 5 LOW_AMBIG -1.00 #d 3.30378\r\n925,926c925,926\r\n< 1 13.900 0.673 0.817 1 U 8.316E+08 0.000E+00 e 0 CD1 12 QG2 5 QD1 12 #VC 0.000 #W 0.81 1.00 1.00 0.00 6.64 12.92 -1.00 | 19.31 0.80 2 HI_AMBIG -1.00 #d 1.77167\r\n< CD1 12 HG13 12 QD1 12 #VC 0.385 #W 0.94 1.00 10.00 0.40 7.09 146.68 -1.00 \r\n---\r\n> 1 13.900 0.673 0.817 1 U 8.316E+08 0.000E+00 e 0 CD1 12 QG2 5 QD1 12 #VC 0.000 #W 0.81 1.00 1.00 0.00 6.63 12.96 -1.00 | 19.31 0.80 2 HI_AMBIG -1.00 #d 1.8671\r\n> CD1 12 HG13 12 QD1 12 #VC 0.386 #W 0.94 1.00 10.00 0.40 7.09 146.68 -1.00 \r\n936c936\r\n< CD1 37 QD1 48 QD1 37 #VC 0.000 #W 0.06 1.00 1.00 0.00 0.76 0.76 -1.00 \r\n---\r\n> CD1 37 QD1 48 QD1 37 #VC 0.000 #W 0.06 1.00 1.00 0.00 0.71 0.71 -1.00 \r\n938,940c938,940\r\n< CD1 37 QQD 61 QD1 37 #VC 0.000 #W 0.12 1.00 1.00 0.00 2.23 5.46 -1.00 \r\n< 2 13.924 5.198 0.809 1 U 4.219E+06 0.000E+00 e 0 CD1 12 HA 7 QD1 12 #VC 0.359 #W 0.53 1.00 1.00 0.24 2.64 39.95 -1.00 | 0.92 0.32 5 LOW_AMBIG -1.00 #d 4.2739 #eliminated: DistViol 2 (2) violated by >2.78098A (1.5A) \r\n< CD1 12 HA 14 QD1 12 #VC 0.641 #W 0.53 1.00 1.00 0.75 1.47 12.85 -1.00 \r\n---\r\n> CD1 37 QQD 61 QD1 37 #VC 0.000 #W 0.12 1.00 1.00 0.00 2.28 5.41 -1.00 \r\n> 2 13.924 5.198 0.809 1 U 4.219E+06 0.000E+00 e 0 CD1 12 HA 7 QD1 12 #VC 0.343 #W 0.53 1.00 1.00 0.24 2.62 39.66 -1.00 | 0.96 0.32 5 LOW_AMBIG -1.00 #d 4.50413 #eliminated: DistViol 2 (2) violated by >2.55075A (1.5A) \r\n> CD1 12 HA 14 QD1 12 #VC 0.657 #W 0.53 1.00 1.00 0.75 1.57 13.37 -1.00 \r\n943c943\r\n< 3 13.953 4.638 0.808 1 U 4.517E+06 0.000E+00 e 0 CD1 12 HA 13 QD1 12 #VC 0.078 #W 0.58 1.00 1.00 0.01 6.28 41.06 -1.00 | 0.68 0.25 5 LOW_AMBIG -1.00 #d 4.226 #eliminated: MaxAssign\r\n---\r\n> 3 13.953 4.638 0.808 1 U 4.517E+06 0.000E+00 e 0 CD1 12 HA 13 QD1 12 #VC 0.078 #W 0.58 1.00 1.00 0.01 6.31 41.23 -1.00 | 0.68 0.25 5 LOW_AMBIG -1.00 #d 4.45369 #eliminated: MaxAssign\r\n956,957c956,957\r\n< CD1 37 HA 36 QD1 37 #VC 0.044 #W 0.20 1.00 1.00 0.04 3.76 24.17 -1.00 \r\n< CD1 37 HA 37 QD1 37 #VC 0.812 #W 0.17 1.00 10.00 0.16 7.19 168.77 -1.00 \r\n---\r\n> CD1 37 HA 36 QD1 37 #VC 0.044 #W 0.20 1.00 1.00 0.04 3.76 24.23 -1.00 \r\n> CD1 37 HA 37 QD1 37 #VC 0.806 #W 0.17 1.00 10.00 0.16 7.19 168.93 -1.00 \r\n961,963c961,963\r\n< CD1 37 HA 68 QD1 37 #VC 0.001 #W 0.20 1.00 1.00 0.01 0.25 1.24 -1.00 \r\n< CD1 37 HA 69 QD1 37 #VC 0.043 #W 0.17 1.00 1.00 0.39 0.45 1.71 -1.00 \r\n< CD1 37 HA 70 QD1 37 #VC 0.022 #W 0.20 1.00 1.00 0.29 0.25 0.50 -1.00 \r\n---\r\n> CD1 37 HA 68 QD1 37 #VC 0.001 #W 0.20 1.00 1.00 0.01 0.27 1.36 -1.00 \r\n> CD1 37 HA 69 QD1 37 #VC 0.048 #W 0.17 1.00 1.00 0.39 0.50 1.86 -1.00 \r\n> CD1 37 HA 70 QD1 37 #VC 0.023 #W 0.20 1.00 1.00 0.29 0.27 0.54 -1.00 \r\n967,968c967,968\r\n< 4 13.955 3.118 0.810 1 U 1.109E+07 0.000E+00 e 0 CD1 12 HB2 6 QD1 12 #VC 0.596 #W 0.72 1.00 1.00 0.01 7.56 122.23 -1.00 | 0.10 0.35 5 LOW_AMBIG -1.00 #d 3.77774\r\n< CD1 12 QD 14 QD1 12 #VC 0.219 #W 0.86 1.00 1.00 0.01 2.92 12.85 -1.00 \r\n---\r\n> 4 13.955 3.118 0.810 1 U 1.109E+07 0.000E+00 e 0 CD1 12 HB2 6 QD1 12 #VC 0.440 #W 0.72 1.00 1.00 0.01 7.50 120.33 -1.00 | 0.09 0.17 5 LOW_AMBIG -1.00 #d 4.04877\r\n> CD1 12 QD 14 QD1 12 #VC 0.322 #W 0.86 1.00 1.00 0.01 2.97 13.37 -1.00 \r\n980,981c980,981\r\n< CD1 37 HB3 68 QD1 37 #VC 0.000 #W 0.05 1.00 1.00 0.00 0.25 1.24 -1.00 \r\n< CD1 37 QB 69 QD1 37 #VC 0.184 #W 0.09 1.00 1.00 0.61 0.34 1.71 -1.00 \r\n---\r\n> CD1 37 HB3 68 QD1 37 #VC 0.002 #W 0.05 1.00 1.00 0.02 0.27 1.36 -1.00 \r\n> CD1 37 QB 69 QD1 37 #VC 0.235 #W 0.09 1.00 1.00 0.69 0.36 1.86 -1.00 \r\n983,986c983,986\r\n< CD1 37 HB3 72 QD1 37 #VC 0.000 #W 0.29 1.00 1.00 0.32 0.00 0.00 -1.00 \r\n< CD1 37 HB3 73 QD1 37 #VC 0.000 #W 0.26 1.00 1.00 0.04 0.00 0.00 -1.00 \r\n< 5 13.959 8.801 0.820 1 U 6.530E+06 0.000E+00 e 0 CD1 12 H 6 QD1 12 #VC 0.709 #W 0.72 1.00 1.00 0.34 6.54 122.23 -1.00 | 2.23 0.37 5 LOW_AMBIG -1.00 #d 3.97381 #eliminated: DistViol 2 (2) violated by >2.18519A (1.5A) \r\n< CD1 12 H 7 QD1 12 #VC 0.287 #W 0.13 1.00 1.00 0.53 9.72 39.95 -1.00 \r\n---\r\n> CD1 37 HB3 72 QD1 37 #VC 0.000 #W 0.29 1.00 1.00 0.26 0.00 0.00 -1.00 \r\n> CD1 37 HB3 73 QD1 37 #VC 0.000 #W 0.26 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 5 13.959 8.801 0.820 1 U 6.530E+06 0.000E+00 e 0 CD1 12 H 6 QD1 12 #VC 0.708 #W 0.72 1.00 1.00 0.34 6.45 120.33 -1.00 | 2.20 0.37 5 LOW_AMBIG -1.00 #d 4.18787\r\n> CD1 12 H 7 QD1 12 #VC 0.288 #W 0.13 1.00 1.00 0.53 9.63 39.66 -1.00 \r\n996c996\r\n< CD1 37 H 40 QD1 37 #VC 0.004 #W 0.20 1.00 1.00 0.07 0.57 0.94 -1.00 \r\n---\r\n> CD1 37 H 40 QD1 37 #VC 0.004 #W 0.20 1.00 1.00 0.07 0.57 0.93 -1.00 \r\n999,1000c999,1000\r\n< 6 13.964 4.941 0.822 1 U 5.401E+06 0.000E+00 e 0 CD1 12 HA 4 QD1 12 #VC 0.995 #W 0.28 1.00 1.00 0.97 4.26 27.15 -1.00 | 1.18 0.25 5 LOW_AMBIG -1.00 #d 4.10154 #eliminated: DistViol 2 (2) violated by >2.17304A (1.5A) \r\n< CD1 12 HA 15 QD1 12 #VC 0.005 #W 0.47 1.00 1.00 0.03 0.40 0.80 -1.00 \r\n---\r\n> 6 13.964 4.941 0.822 1 U 5.401E+06 0.000E+00 e 0 CD1 12 HA 4 QD1 12 #VC 0.995 #W 0.28 1.00 1.00 0.97 4.25 27.10 -1.00 | 1.18 0.25 5 LOW_AMBIG -1.00 #d 4.32248\r\n> CD1 12 HA 15 QD1 12 #VC 0.005 #W 0.47 1.00 1.00 0.03 0.43 0.86 -1.00 \r\n1003,1005c1003,1005\r\n< 7 13.978 2.588 0.811 1 U 8.694E+06 0.000E+00 e 0 CD1 12 HB3 6 QD1 12 #VC 0.937 #W 0.68 1.00 1.00 0.67 6.41 122.23 -1.00 | 3.14 0.38 5 LOW_AMBIG -1.00 #d 3.78869 #eliminated: DistViol 2 (2) violated by >2.68973A (1.5A) \r\n< CD1 12 HE3 13 QD1 12 #VC 0.063 #W 0.12 1.00 1.00 0.30 5.41 41.06 -1.00 \r\n< CD1 12 HB3 53 QD1 12 #VC 0.000 #W 0.28 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n---\r\n> 7 13.978 2.588 0.811 1 U 8.694E+06 0.000E+00 e 0 CD1 12 HB3 6 QD1 12 #VC 0.984 #W 0.68 1.00 1.00 0.89 6.30 120.33 -1.00 | 3.87 0.42 5 LOW_AMBIG -1.00 #d 3.99278 #eliminated: DistViol 2 (2) violated by >2.28449A (1.5A) \r\n> CD1 12 HE3 13 QD1 12 #VC 0.016 #W 0.12 1.00 1.00 0.09 5.44 41.23 -1.00 \r\n> CD1 12 HB3 53 QD1 12 #VC 0.000 #W 0.28 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n1009c1009\r\n< 8 13.984 6.931 0.812 1 U 1.776E+07 0.000E+00 e 0 CD1 12 QD 6 QD1 12 #VC 1.000 #W 0.63 10.00 1.00 1.00 7.25 122.23 -1.00 | 12.70 0.62 4 MED_UNAMBIG -1.00 #d 3.77535\r\n---\r\n> 8 13.984 6.931 0.812 1 U 1.776E+07 0.000E+00 e 0 CD1 12 QD 6 QD1 12 #VC 1.000 #W 0.63 10.00 1.00 1.00 7.16 120.33 -1.00 | 12.70 0.62 4 MED_UNAMBIG -1.00 #d 3.97872\r\n1011,1012c1011,1012\r\n< 9 13.984 5.833 0.811 1 U 3.951E+06 0.000E+00 e 0 CD1 12 HA 6 QD1 12 #VC 0.927 #W 0.57 1.00 1.00 0.86 6.42 122.23 -1.00 | 3.40 0.37 5 LOW_AMBIG -1.00 #d 4.32091\r\n< CD1 12 HG1 7 QD1 12 #VC 0.073 #W 0.57 1.00 1.00 0.14 3.24 39.95 -1.00 \r\n---\r\n> 9 13.984 5.833 0.811 1 U 3.951E+06 0.000E+00 e 0 CD1 12 HA 6 QD1 12 #VC 0.927 #W 0.57 1.00 1.00 0.86 6.33 120.33 -1.00 | 3.36 0.37 5 LOW_AMBIG -1.00 #d 4.55367\r\n> CD1 12 HG1 7 QD1 12 #VC 0.073 #W 0.57 1.00 1.00 0.14 3.20 39.66 -1.00 \r\n1015c1015\r\n< 10 13.990 1.506 0.813 1 U 2.746E+08 0.000E+00 e 0 CD1 12 QG2 7 QD1 12 #VC 0.000 #W 0.65 1.00 1.00 0.00 3.24 39.95 -1.00 | 6.68 0.43 5 LOW_AMBIG -1.00 #d 2.1312 #eliminated: MaxAssign\r\n---\r\n> 10 13.990 1.506 0.813 1 U 2.746E+08 0.000E+00 e 0 CD1 12 QG2 7 QD1 12 #VC 0.000 #W 0.65 1.00 1.00 0.00 3.20 39.66 -1.00 | 6.67 0.43 5 LOW_AMBIG -1.00 #d 2.24604 #eliminated: MaxAssign\r\n1017,1020c1017,1020\r\n< CD1 12 HD3 13 QD1 12 #VC 0.000 #W 0.52 1.00 1.00 0.00 5.41 41.06 -1.00 \r\n< CD1 12 HB3 14 QD1 12 #VC 0.000 #W 0.32 1.00 1.00 0.00 2.27 12.85 -1.00 \r\n< CD1 12 HG2 14 QD1 12 #VC 0.000 #W 0.64 1.00 1.00 0.00 2.27 12.85 -1.00 \r\n< CD1 12 HG 15 QD1 12 #VC 0.000 #W 0.65 1.00 1.00 0.00 0.40 0.80 -1.00 \r\n---\r\n> CD1 12 HD3 13 QD1 12 #VC 0.000 #W 0.52 1.00 1.00 0.00 5.44 41.23 -1.00 \r\n> CD1 12 HB3 14 QD1 12 #VC 0.000 #W 0.32 1.00 1.00 0.00 2.38 13.37 -1.00 \r\n> CD1 12 HG2 14 QD1 12 #VC 0.000 #W 0.64 1.00 1.00 0.00 2.38 13.37 -1.00 \r\n> CD1 12 HG 15 QD1 12 #VC 0.000 #W 0.65 1.00 1.00 0.00 0.43 0.86 -1.00 \r\n1038,1039c1038,1039\r\n< CD1 37 HB2 40 QD1 37 #VC 0.000 #W 0.38 1.00 1.00 0.00 0.18 0.94 -1.00 \r\n< CD1 37 HD2 40 QD1 37 #VC 0.000 #W 0.24 1.00 1.00 0.00 0.18 0.94 -1.00 \r\n---\r\n> CD1 37 HB2 40 QD1 37 #VC 0.000 #W 0.38 1.00 1.00 0.00 0.18 0.93 -1.00 \r\n> CD1 37 HD2 40 QD1 37 #VC 0.000 #W 0.24 1.00 1.00 0.00 0.18 0.93 -1.00 \r\n1045,1046c1045,1046\r\n< 11 13.994 7.220 0.813 1 U 5.765E+07 0.000E+00 e 0 CD1 12 QE 6 QD1 12 #VC 0.962 #W 0.64 19.31 1.00 0.89 8.76 122.23 -1.00 | 11.85 0.77 1 HI_NEAR_UNAMBIG -1.00 #d 3.08349\r\n< CD1 12 HZ 6 QD1 12 #VC 0.038 #W 0.57 1.00 1.00 0.11 7.02 122.23 -1.00 \r\n---\r\n> 11 13.994 7.220 0.813 1 U 5.765E+07 0.000E+00 e 0 CD1 12 QE 6 QD1 12 #VC 0.963 #W 0.64 19.31 1.00 0.89 8.55 120.33 -1.00 | 11.85 0.77 1 HI_NEAR_UNAMBIG -1.00 #d 3.24984\r\n> CD1 12 HZ 6 QD1 12 #VC 0.037 #W 0.57 1.00 1.00 0.11 6.93 120.33 -1.00 \r\n1053c1053\r\n< 12 13.996 4.419 0.812 1 U 3.740E+07 0.000E+00 e 0 CD1 12 HA 9 QD1 12 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.38 0.45 3 MED_AMBIG -1.00 #d 2.97085\r\n---\r\n> 12 13.996 4.419 0.812 1 U 3.740E+07 0.000E+00 e 0 CD1 12 HA 9 QD1 12 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.39 0.45 3 MED_AMBIG -1.00 #d 3.13089\r\n1055c1055\r\n< CD1 12 HA 12 QD1 12 #VC 0.826 #W 0.54 1.00 10.00 0.41 7.78 146.68 -1.00 \r\n---\r\n> CD1 12 HA 12 QD1 12 #VC 0.825 #W 0.54 1.00 10.00 0.41 7.78 146.68 -1.00 \r\n1068,1070c1068,1070\r\n< CD1 37 HA 63 QD1 37 #VC 0.133 #W 0.47 1.00 1.00 0.49 3.14 17.17 -1.00 \r\n< 13 13.996 1.800 0.813 1 U 3.712E+07 0.000E+00 e 0 CD1 12 HB3 2 QD1 12 #VC 0.000 #W 0.20 1.00 1.00 0.02 0.00 0.00 -1.00 | 1.83 0.36 5 LOW_AMBIG -1.00 #d 2.97457 #eliminated: DistViol 2 (2) violated by >2.71785A (1.5A) \r\n< CD1 12 HB3 4 QD1 12 #VC 0.988 #W 0.63 1.00 1.00 0.67 4.27 27.15 -1.00 \r\n---\r\n> CD1 37 HA 63 QD1 37 #VC 0.134 #W 0.47 1.00 1.00 0.49 3.15 17.20 -1.00 \r\n> 13 13.996 1.800 0.813 1 U 3.712E+07 0.000E+00 e 0 CD1 12 HB3 2 QD1 12 #VC 0.000 #W 0.20 1.00 1.00 0.03 0.00 0.00 -1.00 | 1.24 0.36 5 LOW_AMBIG -1.00 #d 3.13481 #eliminated: DistViol 2 (2) violated by >2.75804A (1.5A) \r\n> CD1 12 HB3 4 QD1 12 #VC 0.966 #W 0.63 1.00 1.00 0.45 4.27 27.10 -1.00 \r\n1080,1083c1080,1083\r\n< CD1 37 HB2 48 QD1 37 #VC 0.000 #W 0.31 1.00 1.00 0.08 0.00 0.76 -1.00 \r\n< CD1 37 HB2 64 QD1 37 #VC 0.012 #W 0.46 1.00 1.00 0.06 0.80 4.65 -1.00 \r\n< CD1 37 QB 67 QD1 37 #VC 0.000 #W 0.17 1.00 1.00 0.16 0.00 0.00 -1.00 \r\n< 14 14.004 8.442 0.811 1 U 2.625E+07 0.000E+00 e 0 CD1 12 H 10 QD1 12 #VC 0.000 #W 0.16 1.00 1.00 0.01 0.82 4.11 -1.00 | 8.38 0.43 5 LOW_AMBIG -1.00 #d 3.15163\r\n---\r\n> CD1 37 HB2 48 QD1 37 #VC 0.000 #W 0.31 1.00 1.00 0.23 0.00 0.71 -1.00 \r\n> CD1 37 HB2 64 QD1 37 #VC 0.034 #W 0.46 1.00 1.00 0.12 0.80 4.67 -1.00 \r\n> CD1 37 QB 67 QD1 37 #VC 0.000 #W 0.17 1.00 1.00 0.17 0.00 0.00 -1.00 \r\n> 14 14.004 8.442 0.811 1 U 2.625E+07 0.000E+00 e 0 CD1 12 H 10 QD1 12 #VC 0.000 #W 0.16 1.00 1.00 0.01 0.74 3.69 -1.00 | 8.38 0.43 5 LOW_AMBIG -1.00 #d 3.32141\r\n1090,1091c1090,1091\r\n< CD1 37 H 64 QD1 37 #VC 0.006 #W 0.47 1.00 1.00 0.07 1.53 4.65 -1.00 \r\n< CD1 37 H 68 QD1 37 #VC 0.000 #W 0.38 1.00 1.00 0.03 0.25 1.24 -1.00 \r\n---\r\n> CD1 37 H 64 QD1 37 #VC 0.006 #W 0.47 1.00 1.00 0.07 1.53 4.67 -1.00 \r\n> CD1 37 H 68 QD1 37 #VC 0.000 #W 0.38 1.00 1.00 0.03 0.27 1.36 -1.00 \r\n1093c1093\r\n< 15 14.005 1.982 0.814 1 U 3.321E+07 0.000E+00 e 0 CD1 12 QE 4 QD1 12 #VC 1.000 #W 0.53 1.00 1.00 0.98 2.99 27.15 -1.00 | 1.56 0.33 5 LOW_AMBIG -1.00 #d 3.03029\r\n---\r\n> 15 14.005 1.982 0.814 1 U 3.321E+07 0.000E+00 e 0 CD1 12 QE 4 QD1 12 #VC 1.000 #W 0.53 1.00 1.00 0.97 2.98 27.10 -1.00 | 1.54 0.33 5 LOW_AMBIG -1.00 #d 3.19352\r\n1105c1105\r\n< CD1 37 HB3 47 QD1 37 #VC 0.000 #W 0.09 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n---\r\n> CD1 37 HB3 47 QD1 37 #VC 0.000 #W 0.09 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n1109c1109\r\n< 16 14.008 2.326 0.812 1 U 1.595E+07 0.000E+00 e 0 CD1 12 HG2 4 QD1 12 #VC 1.000 #W 0.44 1.00 1.00 1.00 4.26 27.15 -1.00 | 1.86 0.28 5 LOW_AMBIG -1.00 #d 3.42425\r\n---\r\n> 16 14.008 2.326 0.812 1 U 1.595E+07 0.000E+00 e 0 CD1 12 HG2 4 QD1 12 #VC 1.000 #W 0.44 1.00 1.00 1.00 4.25 27.10 -1.00 | 1.86 0.28 5 LOW_AMBIG -1.00 #d 3.60871\r\n1113c1113\r\n< 17 14.039 8.425 0.734 1 U 6.747E+06 0.000E+00 e 0 CD1 12 H 10 QD1 12 #VC 0.000 #W 0.25 1.00 1.00 0.01 0.82 4.11 -1.00 | 5.61 0.38 5 LOW_AMBIG -1.00 #d 3.95257\r\n---\r\n> 17 14.039 8.425 0.734 1 U 6.747E+06 0.000E+00 e 0 CD1 12 H 10 QD1 12 #VC 0.000 #W 0.25 1.00 1.00 0.01 0.74 3.69 -1.00 | 5.61 0.38 5 LOW_AMBIG -1.00 #d 4.16548\r\n1115c1115\r\n< CD1 12 H 24 QD1 12 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.00 8.64 -1.00 \r\n---\r\n> CD1 12 H 24 QD1 12 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.00 7.81 -1.00 \r\n1124,1125c1124,1125\r\n< CD1 37 H 64 QD1 37 #VC 0.015 #W 0.80 1.00 1.00 0.07 1.53 4.65 -1.00 \r\n< CD1 37 H 68 QD1 37 #VC 0.000 #W 0.18 1.00 1.00 0.03 0.25 1.24 -1.00 \r\n---\r\n> CD1 37 H 64 QD1 37 #VC 0.015 #W 0.80 1.00 1.00 0.07 1.53 4.67 -1.00 \r\n> CD1 37 H 68 QD1 37 #VC 0.000 #W 0.18 1.00 1.00 0.03 0.27 1.36 -1.00 \r\n1127c1127\r\n< 18 14.059 9.148 0.810 1 U 4.769E+06 0.000E+00 e 0 CD1 12 H 13 QD1 12 #VC 1.000 #W 0.28 1.00 1.00 1.00 6.28 41.06 -1.00 | 1.76 0.25 5 LOW_AMBIG -1.00 #d 4.1875\r\n---\r\n> 18 14.059 9.148 0.810 1 U 4.769E+06 0.000E+00 e 0 CD1 12 H 13 QD1 12 #VC 1.000 #W 0.28 1.00 1.00 1.00 6.31 41.23 -1.00 | 1.77 0.25 5 LOW_AMBIG -1.00 #d 4.41307\r\n1129,1130c1129,1130\r\n< 19 14.118 8.025 0.732 1 U 9.347E+06 0.000E+00 e 0 CD1 37 H 38 QD1 37 #VC 1.000 #W 0.74 1.00 1.00 1.00 8.93 63.59 -1.00 | 6.63 0.50 4 MED_UNAMBIG -1.00 #d 3.74324\r\n< 20 14.149 0.899 0.733 1 U 4.012E+08 0.000E+00 e 0 CD1 37 QD2 15 QD1 37 #VC 0.000 #W 0.88 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.00 0.81 0 HI_UNAMBIG -1.00 #d 2.00047\r\n---\r\n> 19 14.118 8.025 0.732 1 U 9.347E+06 0.000E+00 e 0 CD1 37 H 38 QD1 37 #VC 1.000 #W 0.74 1.00 1.00 1.00 8.96 63.81 -1.00 | 6.65 0.50 4 MED_UNAMBIG -1.00 #d 3.94488\r\n> 20 14.149 0.899 0.733 1 U 4.012E+08 0.000E+00 e 0 CD1 37 QD2 15 QD1 37 #VC 0.000 #W 0.88 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.00 0.81 0 HI_UNAMBIG -1.00 #d 2.10823\r\n1133c1133\r\n< CD1 37 QG2 37 QD1 37 #VC 1.000 #W 0.80 20.00 10.00 1.00 8.07 168.77 -1.00 \r\n---\r\n> CD1 37 QG2 37 QD1 37 #VC 1.000 #W 0.80 20.00 10.00 1.00 8.08 168.93 -1.00 \r\n1135,1136c1135,1136\r\n< 22 14.154 1.367 0.734 1 U 3.626E+07 0.000E+00 e 0 CD1 37 HB3 22 QD1 37 #VC 0.000 #W 0.81 1.00 1.00 0.20 0.00 0.00 -1.00 | 0.84 0.37 5 LOW_AMBIG -1.00 #d 2.98622 #eliminated: DistViol 2 (2) violated by >5.91047A (1.5A) \r\n< CD1 37 HG 22 QD1 37 #VC 0.000 #W 0.83 1.00 1.00 0.07 0.00 0.00 -1.00 \r\n---\r\n> 22 14.154 1.367 0.734 1 U 3.626E+07 0.000E+00 e 0 CD1 37 HB3 22 QD1 37 #VC 0.000 #W 0.81 1.00 1.00 0.09 0.00 0.00 -1.00 | 1.03 0.37 5 LOW_AMBIG -1.00 #d 3.14708 #eliminated: DistViol 2 (2) violated by >5.18738A (1.5A) \r\n> CD1 37 HG 22 QD1 37 #VC 0.000 #W 0.83 1.00 1.00 0.08 0.00 0.00 -1.00 \r\n1138,1142c1138,1142\r\n< CD1 37 HG3 44 QD1 37 #VC 0.000 #W 0.70 1.00 1.00 0.05 0.00 0.00 -1.00 \r\n< CD1 37 HB2 61 QD1 37 #VC 0.746 #W 0.85 1.00 1.00 0.49 1.50 5.46 -1.00 \r\n< CD1 37 HG 61 QD1 37 #VC 0.205 #W 0.85 1.00 1.00 0.12 1.73 5.46 -1.00 \r\n< CD1 37 HG2 64 QD1 37 #VC 0.049 #W 0.85 1.00 1.00 0.06 0.80 4.65 -1.00 \r\n< 23 14.156 4.411 0.730 1 U 4.117E+07 0.000E+00 e 0 CD1 37 HA 9 QD1 37 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.49 0.38 5 LOW_AMBIG -1.00 #d 2.92368\r\n---\r\n> CD1 37 HG3 44 QD1 37 #VC 0.000 #W 0.70 1.00 1.00 0.04 0.00 0.00 -1.00 \r\n> CD1 37 HB2 61 QD1 37 #VC 0.784 #W 0.85 1.00 1.00 0.59 1.61 5.41 -1.00 \r\n> CD1 37 HG 61 QD1 37 #VC 0.181 #W 0.85 1.00 1.00 0.14 1.52 5.41 -1.00 \r\n> CD1 37 HG2 64 QD1 37 #VC 0.035 #W 0.85 1.00 1.00 0.05 0.80 4.67 -1.00 \r\n> 23 14.156 4.411 0.730 1 U 4.117E+07 0.000E+00 e 0 CD1 37 HA 9 QD1 37 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.49 0.38 5 LOW_AMBIG -1.00 #d 3.08117\r\n1149,1150c1149,1150\r\n< CD1 37 HA 63 QD1 37 #VC 1.000 #W 0.85 1.00 1.00 0.93 3.14 17.17 -1.00 \r\n< 24 14.162 2.074 0.732 1 U 1.007E+08 0.000E+00 e 0 CD1 37 QE 1 QD1 37 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 15.75 0.50 4 MED_UNAMBIG -1.00 #d 2.51877\r\n---\r\n> CD1 37 HA 63 QD1 37 #VC 1.000 #W 0.85 1.00 1.00 0.93 3.15 17.20 -1.00 \r\n> 24 14.162 2.074 0.732 1 U 1.007E+08 0.000E+00 e 0 CD1 37 QE 1 QD1 37 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 15.75 0.50 4 MED_UNAMBIG -1.00 #d 2.65445\r\n1153c1153\r\n< CD1 37 HB 37 QD1 37 #VC 1.000 #W 0.79 1.00 10.00 1.00 7.50 168.77 -1.00 \r\n---\r\n> CD1 37 HB 37 QD1 37 #VC 1.000 #W 0.79 1.00 10.00 1.00 7.50 168.93 -1.00 \r\n1155,1158c1155,1158\r\n< 25 14.163 1.088 0.732 1 U 1.693E+08 0.000E+00 e 0 CD1 37 HG12 37 QD1 37 #VC 1.000 #W 0.68 1.00 10.00 1.00 7.50 168.77 -1.00 | 13.68 0.49 4 MED_UNAMBIG -1.00 #d 2.30985\r\n< CD1 37 QG2 60 QD1 37 #VC 0.000 #W 0.31 1.00 1.00 0.00 0.42 0.42 -1.00 \r\n< 26 14.166 4.023 0.734 1 U 2.600E+07 0.000E+00 e 0 CD1 37 HA 21 QD1 37 #VC 0.000 #W 0.65 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.97 0.26 5 LOW_AMBIG -1.00 #d 3.15644\r\n< CD1 37 HA 22 QD1 37 #VC 0.000 #W 0.41 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n---\r\n> 25 14.163 1.088 0.732 1 U 1.693E+08 0.000E+00 e 0 CD1 37 HG12 37 QD1 37 #VC 1.000 #W 0.68 1.00 10.00 1.00 7.50 168.93 -1.00 | 13.68 0.49 4 MED_UNAMBIG -1.00 #d 2.43428\r\n> CD1 37 QG2 60 QD1 37 #VC 0.000 #W 0.31 1.00 1.00 0.00 0.41 0.41 -1.00 \r\n> 26 14.166 4.023 0.734 1 U 2.600E+07 0.000E+00 e 0 CD1 37 HA 21 QD1 37 #VC 0.000 #W 0.65 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.94 0.26 5 LOW_AMBIG -1.00 #d 3.32647\r\n> CD1 37 HA 22 QD1 37 #VC 0.000 #W 0.41 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n1160c1160\r\n< CD1 37 HA2 38 QD1 37 #VC 0.763 #W 0.32 1.00 1.00 0.50 4.59 63.59 -1.00 \r\n---\r\n> CD1 37 HA2 38 QD1 37 #VC 0.751 #W 0.32 1.00 1.00 0.48 4.59 63.81 -1.00 \r\n1164,1169c1164,1169\r\n< CD1 37 HB2 63 QD1 37 #VC 0.237 #W 0.21 1.00 1.00 0.48 2.30 17.17 -1.00 \r\n< 27 14.172 3.817 0.732 1 U 2.806E+07 0.000E+00 e 0 CD1 37 HA 25 QD1 37 #VC 0.000 #W 0.31 1.00 1.00 0.05 0.00 7.28 -1.00 | 1.85 0.37 5 LOW_AMBIG -1.00 #d 3.11658\r\n< CD1 37 HB2 62 QD1 37 #VC 0.043 #W 0.76 1.00 1.00 0.05 2.04 12.35 -1.00 \r\n< CD1 37 HB3 63 QD1 37 #VC 0.957 #W 0.76 1.00 1.00 0.73 3.20 17.17 -1.00 \r\n< CD1 37 QB 65 QD1 37 #VC 0.000 #W 0.62 1.00 1.00 0.17 0.00 0.00 -1.00 \r\n< 28 14.181 5.067 0.737 1 U 1.310E+07 0.000E+00 e 0 CD1 37 HA 39 QD1 37 #VC 0.322 #W 0.58 1.00 1.00 0.45 1.97 4.00 -1.00 | 1.62 0.37 5 LOW_AMBIG -1.00 #d 3.53846\r\n---\r\n> CD1 37 HB2 63 QD1 37 #VC 0.249 #W 0.21 1.00 1.00 0.50 2.30 17.20 -1.00 \r\n> 27 14.172 3.817 0.732 1 U 2.806E+07 0.000E+00 e 0 CD1 37 HA 25 QD1 37 #VC 0.000 #W 0.31 1.00 1.00 0.05 0.00 7.40 -1.00 | 1.83 0.37 5 LOW_AMBIG -1.00 #d 3.28446\r\n> CD1 37 HB2 62 QD1 37 #VC 0.052 #W 0.76 1.00 1.00 0.06 2.04 12.35 -1.00 \r\n> CD1 37 HB3 63 QD1 37 #VC 0.948 #W 0.76 1.00 1.00 0.71 3.22 17.20 -1.00 \r\n> CD1 37 QB 65 QD1 37 #VC 0.000 #W 0.62 1.00 1.00 0.18 0.00 0.00 -1.00 \r\n> 28 14.181 5.067 0.737 1 U 1.310E+07 0.000E+00 e 0 CD1 37 HA 39 QD1 37 #VC 0.321 #W 0.58 1.00 1.00 0.45 1.97 4.00 -1.00 | 1.61 0.37 5 LOW_AMBIG -1.00 #d 3.72907\r\n1171,1174c1171,1174\r\n< CD1 37 HA 62 QD1 37 #VC 0.678 #W 0.68 1.00 1.00 0.54 2.98 12.35 -1.00 \r\n< 29 14.184 4.655 0.732 1 U 2.772E+07 0.000E+00 e 0 CD1 37 HA 13 QD1 37 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.43 0.37 5 LOW_AMBIG -1.00 #d 3.12299\r\n< CD1 37 HA 36 QD1 37 #VC 0.009 #W 0.15 1.00 1.00 0.04 3.76 24.17 -1.00 \r\n< CD1 37 HA 37 QD1 37 #VC 0.936 #W 0.68 1.00 10.00 0.17 7.19 168.77 -1.00 \r\n---\r\n> CD1 37 HA 62 QD1 37 #VC 0.679 #W 0.68 1.00 1.00 0.54 2.98 12.35 -1.00 \r\n> 29 14.184 4.655 0.732 1 U 2.772E+07 0.000E+00 e 0 CD1 37 HA 13 QD1 37 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.44 0.37 5 LOW_AMBIG -1.00 #d 3.29122\r\n> CD1 37 HA 36 QD1 37 #VC 0.009 #W 0.15 1.00 1.00 0.04 3.76 24.23 -1.00 \r\n> CD1 37 HA 37 QD1 37 #VC 0.930 #W 0.68 1.00 10.00 0.17 7.19 168.93 -1.00 \r\n1178,1180c1178,1180\r\n< CD1 37 HA 68 QD1 37 #VC 0.000 #W 0.15 1.00 1.00 0.01 0.25 1.24 -1.00 \r\n< CD1 37 HA 69 QD1 37 #VC 0.050 #W 0.68 1.00 1.00 0.40 0.45 1.71 -1.00 \r\n< CD1 37 HA 70 QD1 37 #VC 0.005 #W 0.15 1.00 1.00 0.29 0.25 0.50 -1.00 \r\n---\r\n> CD1 37 HA 68 QD1 37 #VC 0.000 #W 0.15 1.00 1.00 0.01 0.27 1.36 -1.00 \r\n> CD1 37 HA 69 QD1 37 #VC 0.056 #W 0.68 1.00 1.00 0.40 0.50 1.86 -1.00 \r\n> CD1 37 HA 70 QD1 37 #VC 0.005 #W 0.15 1.00 1.00 0.29 0.27 0.54 -1.00 \r\n1184c1184\r\n< 30 14.186 8.746 0.733 1 U 2.727E+07 0.000E+00 e 0 CD1 37 H 5 QD1 37 #VC 0.000 #W 0.54 1.00 1.00 0.00 0.00 0.00 -1.00 | 10.07 0.46 4 MED_UNAMBIG -1.00 #d 3.13145\r\n---\r\n> 30 14.186 8.746 0.733 1 U 2.727E+07 0.000E+00 e 0 CD1 37 H 5 QD1 37 #VC 0.000 #W 0.54 1.00 1.00 0.00 0.00 0.00 -1.00 | 10.07 0.46 4 MED_UNAMBIG -1.00 #d 3.30013\r\n1186c1186\r\n< CD1 37 H 37 QD1 37 #VC 0.992 #W 0.54 1.00 10.00 0.92 7.72 168.77 -1.00 \r\n---\r\n> CD1 37 H 37 QD1 37 #VC 0.992 #W 0.54 1.00 10.00 0.92 7.71 168.93 -1.00 \r\n1188c1188\r\n< 31 17.226 8.821 1.319 1 U 6.783E+06 0.000E+00 e 0 CB 21 H 6 QB 21 #VC 0.000 #W 0.29 1.00 1.00 0.03 0.00 0.00 -1.00 | 0.54 0.37 5 LOW_AMBIG -1.00 #d 3.94871\r\n---\r\n> 31 17.226 8.821 1.319 1 U 6.783E+06 0.000E+00 e 0 CB 21 H 6 QB 21 #VC 0.000 #W 0.29 1.00 1.00 0.03 0.00 0.00 -1.00 | 0.54 0.37 5 LOW_AMBIG -1.00 #d 4.16143\r\n1197c1197\r\n< 32 17.236 0.654 1.321 1 U 9.214E+07 0.000E+00 e 0 CB 21 QG2 5 QB 21 #VC 0.000 #W 0.90 1.00 1.00 0.17 0.00 0.00 -1.00 | 1.30 0.38 5 LOW_AMBIG -1.00 #d 2.55634 #eliminated: DistViol 2 (2) violated by >2.77631A (1.5A) \r\n---\r\n> 32 17.236 0.654 1.321 1 U 9.214E+07 0.000E+00 e 0 CB 21 QG2 5 QB 21 #VC 0.000 #W 0.90 1.00 1.00 0.17 0.00 0.00 -1.00 | 1.30 0.38 5 LOW_AMBIG -1.00 #d 2.69404 #eliminated: DistViol 2 (2) violated by >2.6386A (1.5A) \r\n1200,1203c1200,1203\r\n< CB 21 QD1 48 QB 21 #VC 1.000 #W 0.92 1.00 1.00 0.68 2.08 7.55 -1.00 \r\n< CB 21 QQD 61 QB 21 #VC 0.000 #W 0.68 1.00 1.00 0.14 0.00 0.00 -1.00 \r\n< 33 17.265 5.496 1.321 1 U 1.995E+07 0.000E+00 e 0 CB 21 HA 20 QB 21 #VC 1.000 #W 0.79 1.00 1.00 1.00 2.95 7.68 -1.00 | 2.34 0.38 5 LOW_AMBIG -1.00 #d 3.2989\r\n< 34 17.267 5.078 1.319 1 U 1.460E+07 0.000E+00 e 0 CB 21 HA 39 QB 21 #VC 1.000 #W 0.79 1.00 1.00 0.91 2.49 6.64 -1.00 | 1.80 0.37 5 LOW_AMBIG -1.00 #d 3.4751 #eliminated: DistViol 2 (2) violated by >2.23803A (1.5A) \r\n---\r\n> CB 21 QD1 48 QB 21 #VC 1.000 #W 0.92 1.00 1.00 0.68 2.09 7.55 -1.00 \r\n> CB 21 QQD 61 QB 21 #VC 0.000 #W 0.68 1.00 1.00 0.15 0.00 0.00 -1.00 \r\n> 33 17.265 5.496 1.321 1 U 1.995E+07 0.000E+00 e 0 CB 21 HA 20 QB 21 #VC 1.000 #W 0.79 1.00 1.00 1.00 2.95 7.68 -1.00 | 2.34 0.38 5 LOW_AMBIG -1.00 #d 3.4766\r\n> 34 17.267 5.078 1.319 1 U 1.460E+07 0.000E+00 e 0 CB 21 HA 39 QB 21 #VC 1.000 #W 0.79 1.00 1.00 0.91 2.50 6.65 -1.00 | 1.80 0.37 5 LOW_AMBIG -1.00 #d 3.6623\r\n1206c1206\r\n< 35 17.269 8.111 1.320 1 U 5.578E+07 0.000E+00 e 0 CB 21 H 22 QB 21 #VC 1.000 #W 0.79 1.00 1.00 1.00 3.53 11.47 -1.00 | 2.78 0.38 5 LOW_AMBIG -1.00 #d 2.77937\r\n---\r\n> 35 17.269 8.111 1.320 1 U 5.578E+07 0.000E+00 e 0 CB 21 H 22 QB 21 #VC 1.000 #W 0.79 1.00 1.00 1.00 3.53 11.47 -1.00 | 2.78 0.38 5 LOW_AMBIG -1.00 #d 2.92909\r\n1211c1211\r\n< 36 17.270 3.125 1.319 1 U 2.913E+07 0.000E+00 e 0 CB 21 HB2 6 QB 21 #VC 0.000 #W 0.76 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.61 0.41 5 LOW_AMBIG -1.00 #d 3.0972\r\n---\r\n> 36 17.270 3.125 1.319 1 U 2.913E+07 0.000E+00 e 0 CB 21 HB2 6 QB 21 #VC 0.000 #W 0.76 1.00 1.00 0.01 0.00 0.00 -1.00 | 3.58 0.41 5 LOW_AMBIG -1.00 #d 3.26404\r\n1213,1214c1213,1214\r\n< CB 21 HB2 50 QB 21 #VC 1.000 #W 0.76 1.00 1.00 1.00 4.77 29.38 -1.00 \r\n< CB 21 QB 69 QB 21 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n---\r\n> CB 21 HB2 50 QB 21 #VC 1.000 #W 0.76 1.00 1.00 0.98 4.82 29.61 -1.00 \r\n> CB 21 QB 69 QB 21 #VC 0.000 #W 0.36 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n1222,1225c1222,1225\r\n< 39 17.276 6.829 1.319 1 U 4.833E+07 0.000E+00 e 0 CB 21 HE22 17 QB 21 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.29 0.63 4 MED_UNAMBIG -1.00 #d 3.19518\r\n< CB 21 QD 24 QB 21 #VC 0.017 #W 0.68 1.00 1.00 0.09 3.81 10.30 -1.00 \r\n< CB 21 QD 50 QB 21 #VC 0.979 #W 0.75 10.00 1.00 0.87 4.40 29.38 -1.00 \r\n< CB 21 QE 50 QB 21 #VC 0.004 #W 0.26 1.00 1.00 0.04 4.81 29.38 -1.00 \r\n---\r\n> 39 17.276 6.829 1.319 1 U 4.833E+07 0.000E+00 e 0 CB 21 HE22 17 QB 21 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.30 0.63 4 MED_UNAMBIG -1.00 #d 3.3673\r\n> CB 21 QD 24 QB 21 #VC 0.016 #W 0.68 1.00 1.00 0.09 3.79 10.31 -1.00 \r\n> CB 21 QD 50 QB 21 #VC 0.979 #W 0.75 10.00 1.00 0.87 4.45 29.61 -1.00 \r\n> CB 21 QE 50 QB 21 #VC 0.004 #W 0.26 1.00 1.00 0.04 4.85 29.61 -1.00 \r\n1227c1227\r\n< 40 17.278 4.005 1.320 1 U 2.659E+08 0.000E+00 e 0 CB 21 HA 21 QB 21 #VC 0.994 #W 0.72 1.00 10.00 0.97 3.43 14.16 -1.00 | 13.99 0.50 4 MED_UNAMBIG -1.00 #d 2.14249\r\n---\r\n> 40 17.278 4.005 1.320 1 U 2.659E+08 0.000E+00 e 0 CB 21 HA 21 QB 21 #VC 0.994 #W 0.72 1.00 10.00 0.97 3.43 14.16 -1.00 | 13.99 0.50 4 MED_UNAMBIG -1.00 #d 2.25791\r\n1229c1229\r\n< CB 21 HA 24 QB 21 #VC 0.000 #W 0.56 1.00 1.00 0.00 2.84 10.30 -1.00 \r\n---\r\n> CB 21 HA 24 QB 21 #VC 0.000 #W 0.56 1.00 1.00 0.00 2.86 10.31 -1.00 \r\n1233c1233\r\n< 41 17.278 7.738 1.320 1 U 2.218E+07 0.000E+00 e 0 CB 21 H 29 QB 21 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.45 0.40 5 LOW_AMBIG -1.00 #d 3.24127\r\n---\r\n> 41 17.278 7.738 1.320 1 U 2.218E+07 0.000E+00 e 0 CB 21 H 29 QB 21 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.48 0.40 5 LOW_AMBIG -1.00 #d 3.41591\r\n1235c1235\r\n< CB 21 H 50 QB 21 #VC 1.000 #W 0.73 1.00 1.00 0.98 4.77 29.38 -1.00 \r\n---\r\n> CB 21 H 50 QB 21 #VC 1.000 #W 0.73 1.00 1.00 0.98 4.82 29.61 -1.00 \r\n1237c1237\r\n< 42 17.278 1.613 1.319 1 U 1.118E+08 0.000E+00 e 0 CB 21 HB 12 QB 21 #VC 0.000 #W 0.60 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.18 0.38 5 LOW_AMBIG -1.00 #d 2.47525\r\n---\r\n> 42 17.278 1.613 1.319 1 U 1.118E+08 0.000E+00 e 0 CB 21 HB 12 QB 21 #VC 0.000 #W 0.60 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.18 0.38 5 LOW_AMBIG -1.00 #d 2.60859\r\n1240c1240\r\n< CB 21 QB 25 QB 21 #VC 0.794 #W 0.30 9.99 1.00 0.16 3.74 11.67 -1.00 \r\n---\r\n> CB 21 QB 25 QB 21 #VC 0.794 #W 0.30 10.00 1.00 0.16 4.00 12.24 -1.00 \r\n1242,1243c1242,1243\r\n< CB 21 HG 48 QB 21 #VC 0.032 #W 0.13 1.00 1.00 0.09 3.07 7.55 -1.00 \r\n< CB 21 HB 51 QB 21 #VC 0.006 #W 0.38 1.00 1.00 0.01 2.03 2.03 -1.00 \r\n---\r\n> CB 21 HG 48 QB 21 #VC 0.032 #W 0.13 1.00 1.00 0.09 3.08 7.55 -1.00 \r\n> CB 21 HB 51 QB 21 #VC 0.006 #W 0.38 1.00 1.00 0.01 2.04 2.04 -1.00 \r\n1245,1250c1245,1250\r\n< 43 17.279 8.363 1.319 1 U 2.324E+07 0.000E+00 e 0 CB 21 H 14 QB 21 #VC 0.000 #W 0.38 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.20 0.19 5 LOW_AMBIG -1.00 #d 3.21603\r\n< CB 21 H 24 QB 21 #VC 0.181 #W 0.29 1.00 1.00 0.33 2.27 10.30 -1.00 \r\n< CB 21 H 25 QB 21 #VC 0.459 #W 0.72 1.00 1.00 0.32 2.35 11.67 -1.00 \r\n< CB 21 H 39 QB 21 #VC 0.324 #W 0.69 1.00 1.00 0.25 2.29 6.64 -1.00 \r\n< CB 21 H 46 QB 21 #VC 0.036 #W 0.29 1.00 1.00 0.10 1.41 3.56 -1.00 \r\n< 44 17.280 8.527 1.320 1 U 1.516E+08 0.000E+00 e 0 CB 21 H 21 QB 21 #VC 1.000 #W 0.68 1.00 10.00 1.00 3.65 14.16 -1.00 | 13.65 0.49 4 MED_UNAMBIG -1.00 #d 2.35275\r\n---\r\n> 43 17.279 8.363 1.319 1 U 2.324E+07 0.000E+00 e 0 CB 21 H 14 QB 21 #VC 0.000 #W 0.38 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.21 0.20 5 LOW_AMBIG -1.00 #d 3.38927\r\n> CB 21 H 24 QB 21 #VC 0.179 #W 0.29 1.00 1.00 0.33 2.27 10.31 -1.00 \r\n> CB 21 H 25 QB 21 #VC 0.465 #W 0.72 1.00 1.00 0.32 2.41 12.24 -1.00 \r\n> CB 21 H 39 QB 21 #VC 0.320 #W 0.69 1.00 1.00 0.25 2.29 6.65 -1.00 \r\n> CB 21 H 46 QB 21 #VC 0.036 #W 0.29 1.00 1.00 0.10 1.41 2.83 -1.00 \r\n> 44 17.280 8.527 1.320 1 U 1.516E+08 0.000E+00 e 0 CB 21 H 21 QB 21 #VC 1.000 #W 0.68 1.00 10.00 1.00 3.65 14.16 -1.00 | 13.65 0.49 4 MED_UNAMBIG -1.00 #d 2.47949\r\n1253c1253\r\n< 45 17.281 4.709 1.320 1 U 3.029E+07 0.000E+00 e 0 CB 21 HB 20 QB 21 #VC 1.000 #W 0.72 1.00 1.00 0.98 2.26 7.68 -1.00 | 1.60 0.37 5 LOW_AMBIG -1.00 #d 3.07711\r\n---\r\n> 45 17.281 4.709 1.320 1 U 3.029E+07 0.000E+00 e 0 CB 21 HB 20 QB 21 #VC 1.000 #W 0.72 1.00 1.00 0.98 2.26 7.68 -1.00 | 1.60 0.37 5 LOW_AMBIG -1.00 #d 3.24287\r\n1257c1257\r\n< 46 17.282 1.014 1.320 1 U 1.725E+08 0.000E+00 e 0 CB 21 QB 39 QB 21 #VC 1.000 #W 0.70 1.00 1.00 0.99 1.86 6.64 -1.00 | 1.29 0.37 5 LOW_AMBIG -1.00 #d 2.30265\r\n---\r\n> 46 17.282 1.014 1.320 1 U 1.725E+08 0.000E+00 e 0 CB 21 QB 39 QB 21 #VC 1.000 #W 0.70 1.00 1.00 0.99 1.87 6.65 -1.00 | 1.29 0.37 5 LOW_AMBIG -1.00 #d 2.42669\r\n1259c1259\r\n< 47 17.283 2.694 1.319 1 U 5.859E+07 0.000E+00 e 0 CB 21 HB3 23 QB 21 #VC 0.086 #W 0.69 1.00 1.00 0.15 2.37 4.27 -1.00 | 2.96 0.38 5 LOW_AMBIG -1.00 #d 2.75698\r\n---\r\n> 47 17.283 2.694 1.319 1 U 5.859E+07 0.000E+00 e 0 CB 21 HB3 23 QB 21 #VC 0.003 #W 0.69 1.00 1.00 0.00 2.37 4.27 -1.00 | 3.25 0.39 5 LOW_AMBIG -1.00 #d 2.90526\r\n1262,1264c1262,1264\r\n< CB 21 QE 40 QB 21 #VC 0.001 #W 0.14 1.00 1.00 0.02 1.73 3.23 -1.00 \r\n< CB 21 HB3 50 QB 21 #VC 0.913 #W 0.68 1.00 1.00 0.83 4.82 29.38 -1.00 \r\n< 48 17.288 0.805 1.322 1 U 7.020E+07 0.000E+00 e 0 CB 21 QG1 3 QB 21 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.16 0.16 -1.00 | 0.59 0.17 5 LOW_AMBIG -1.00 #d 2.67524\r\n---\r\n> CB 21 QE 40 QB 21 #VC 0.000 #W 0.14 1.00 1.00 0.00 1.74 3.23 -1.00 \r\n> CB 21 HB3 50 QB 21 #VC 0.997 #W 0.68 1.00 1.00 0.99 4.82 29.61 -1.00 \r\n> 48 17.288 0.805 1.322 1 U 7.020E+07 0.000E+00 e 0 CB 21 QG1 3 QB 21 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.16 0.16 -1.00 | 0.59 0.17 5 LOW_AMBIG -1.00 #d 2.81935\r\n1275,1276c1275,1276\r\n< 49 17.289 0.297 1.320 1 U 7.836E+07 0.000E+00 e 0 CB 21 QG2 46 QB 21 #VC 1.000 #W 0.67 10.00 1.00 1.00 0.37 3.56 -1.00 | 2.44 0.50 4 MED_UNAMBIG -1.00 #d 2.6263\r\n< 50 17.297 7.514 1.318 1 U 7.542E+06 0.000E+00 e 0 CB 21 HE21 17 QB 21 #VC 0.000 #W 0.30 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.91 0.31 5 LOW_AMBIG -1.00 #d 3.87952\r\n---\r\n> 49 17.289 0.297 1.320 1 U 7.836E+07 0.000E+00 e 0 CB 21 QG2 46 QB 21 #VC 0.000 #W 0.67 9.99 1.00 1.00 0.00 2.83 -1.00 | 0.00 0.00 5 LOW_AMBIG -1.00 #d 0 #eliminated: MinPeakVol\r\n> 50 17.297 7.514 1.318 1 U 7.542E+06 0.000E+00 e 0 CB 21 HE21 17 QB 21 #VC 0.000 #W 0.30 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.91 0.31 5 LOW_AMBIG -1.00 #d 4.08851\r\n1279,1281c1279,1281\r\n< 51 17.300 3.523 1.319 1 U 1.883E+07 0.000E+00 e 0 CB 21 HD3 16 QB 21 #VC 0.000 #W 0.16 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.82 0.36 5 LOW_AMBIG -1.00 #d 3.33082\r\n< CB 21 HB2 24 QB 21 #VC 1.000 #W 0.60 1.00 1.00 0.99 1.38 10.30 -1.00 \r\n< 52 17.330 7.306 1.320 1 U 5.559E+06 0.000E+00 e 0 CB 21 H 11 QB 21 #VC 0.000 #W 0.10 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.20 0.51 4 MED_UNAMBIG -1.00 #d 4.08188\r\n---\r\n> 51 17.300 3.523 1.319 1 U 1.883E+07 0.000E+00 e 0 CB 21 HD3 16 QB 21 #VC 0.000 #W 0.16 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.83 0.36 5 LOW_AMBIG -1.00 #d 3.51025\r\n> CB 21 HB2 24 QB 21 #VC 1.000 #W 0.60 1.00 1.00 0.99 1.39 10.31 -1.00 \r\n> 52 17.330 7.306 1.320 1 U 5.559E+06 0.000E+00 e 0 CB 21 H 11 QB 21 #VC 0.000 #W 0.10 1.00 1.00 0.00 0.00 0.00 -1.00 | 6.17 0.51 4 MED_UNAMBIG -1.00 #d 4.30176\r\n1283,1285c1283,1285\r\n< CB 21 H 49 QB 21 #VC 1.000 #W 0.31 9.91 1.00 0.99 5.37 10.75 -1.00 \r\n< CB 21 HE21 57 QB 21 #VC 0.000 #W 0.10 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n< 53 17.661 2.334 0.669 1 U 4.658E+07 0.000E+00 e 0 CG2 12 HG2 4 QG2 12 #VC 1.000 #W 0.79 1.00 1.00 1.00 3.57 27.15 -1.00 | 2.84 0.38 5 LOW_AMBIG -1.00 #d 2.86413\r\n---\r\n> CB 21 H 49 QB 21 #VC 1.000 #W 0.31 9.97 1.00 0.99 5.42 10.83 -1.00 \r\n> CB 21 HE21 57 QB 21 #VC 0.000 #W 0.10 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 53 17.661 2.334 0.669 1 U 4.658E+07 0.000E+00 e 0 CG2 12 HG2 4 QG2 12 #VC 1.000 #W 0.79 1.00 1.00 1.00 3.57 27.10 -1.00 | 2.84 0.38 5 LOW_AMBIG -1.00 #d 3.01842\r\n1287c1287\r\n< 54 17.662 0.836 0.669 1 U 5.525E+08 0.000E+00 e 0 CG2 12 QD1 12 QG2 12 #VC 1.000 #W 0.35 12.29 10.00 1.00 7.72 146.68 -1.00 | 7.09 0.52 4 MED_UNAMBIG -1.00 #d 1.89658\r\n---\r\n> 54 17.662 0.836 0.669 1 U 5.525E+08 0.000E+00 e 0 CG2 12 QD1 12 QG2 12 #VC 1.000 #W 0.35 12.28 10.00 1.00 7.72 146.68 -1.00 | 7.09 0.52 4 MED_UNAMBIG -1.00 #d 1.99874\r\n1299,1301c1299,1301\r\n< 55 17.670 4.963 0.672 1 U 1.215E+07 0.000E+00 e 0 CG2 12 HA 4 QG2 12 #VC 1.000 #W 0.74 1.00 1.00 1.00 4.23 27.15 -1.00 | 3.11 0.38 5 LOW_AMBIG -1.00 #d 3.58314\r\n< 56 17.681 1.808 0.668 1 U 3.883E+07 0.000E+00 e 0 CG2 12 HB3 2 QG2 12 #VC 0.000 #W 0.39 1.00 1.00 0.02 0.00 0.00 -1.00 | 2.32 0.37 5 LOW_AMBIG -1.00 #d 2.95233\r\n< CG2 12 HB3 4 QG2 12 #VC 1.000 #W 0.66 1.00 1.00 0.98 3.57 27.15 -1.00 \r\n---\r\n> 55 17.670 4.963 0.672 1 U 1.215E+07 0.000E+00 e 0 CG2 12 HA 4 QG2 12 #VC 1.000 #W 0.74 1.00 1.00 1.00 4.22 27.10 -1.00 | 3.11 0.38 5 LOW_AMBIG -1.00 #d 3.77615\r\n> 56 17.681 1.808 0.668 1 U 3.883E+07 0.000E+00 e 0 CG2 12 HB3 2 QG2 12 #VC 0.000 #W 0.39 1.00 1.00 0.07 0.00 0.00 -1.00 | 2.18 0.37 5 LOW_AMBIG -1.00 #d 3.11137\r\n> CG2 12 HB3 4 QG2 12 #VC 1.000 #W 0.66 1.00 1.00 0.93 3.55 27.10 -1.00 \r\n1307c1307\r\n< 57 17.683 4.426 0.668 1 U 8.087E+07 0.000E+00 e 0 CG2 12 HA 9 QG2 12 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.76 0.50 4 MED_UNAMBIG -1.00 #d 2.61253\r\n---\r\n> 57 17.683 4.426 0.668 1 U 8.087E+07 0.000E+00 e 0 CG2 12 HA 9 QG2 12 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.76 0.50 4 MED_UNAMBIG -1.00 #d 2.75326\r\n1315,1317c1315,1317\r\n< 58 17.684 9.148 0.669 1 U 4.847E+07 0.000E+00 e 0 CG2 12 H 13 QG2 12 #VC 1.000 #W 0.70 1.00 1.00 1.00 6.71 41.06 -1.00 | 4.69 0.48 4 MED_UNAMBIG -1.00 #d 2.84521\r\n< 59 17.694 3.113 0.668 1 U 1.128E+07 0.000E+00 e 0 CG2 12 HB2 6 QG2 12 #VC 0.253 #W 0.45 1.00 1.00 0.16 4.38 122.23 -1.00 | 1.23 0.36 5 LOW_AMBIG -1.00 #d 3.92166\r\n< CG2 12 QD 14 QG2 12 #VC 0.747 #W 0.60 1.00 1.00 0.84 1.81 12.85 -1.00 \r\n---\r\n> 58 17.684 9.148 0.669 1 U 4.847E+07 0.000E+00 e 0 CG2 12 H 13 QG2 12 #VC 1.000 #W 0.70 1.00 1.00 1.00 6.72 41.23 -1.00 | 4.70 0.48 4 MED_UNAMBIG -1.00 #d 2.99847\r\n> 59 17.694 3.113 0.668 1 U 1.128E+07 0.000E+00 e 0 CG2 12 HB2 6 QG2 12 #VC 0.193 #W 0.45 1.00 1.00 0.12 4.40 120.33 -1.00 | 1.27 0.36 5 LOW_AMBIG -1.00 #d 4.16718\r\n> CG2 12 QD 14 QG2 12 #VC 0.807 #W 0.60 1.00 1.00 0.87 1.94 13.37 -1.00 \r\n1325,1326c1325,1326\r\n< 60 17.706 6.903 0.668 1 U 7.662E+06 0.000E+00 e 0 CG2 12 QD 6 QG2 12 #VC 1.000 #W 0.10 1.00 1.00 1.00 4.39 122.23 -1.00 | 0.45 0.25 5 LOW_AMBIG -1.00 #d 4.34318\r\n< 61 17.710 1.577 0.668 1 U 1.571E+08 0.000E+00 e 0 CG2 12 HG2 9 QG2 12 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.59 0.38 5 LOW_AMBIG -1.00 #d 2.34042\r\n---\r\n> 60 17.706 6.903 0.668 1 U 7.662E+06 0.000E+00 e 0 CG2 12 QD 6 QG2 12 #VC 1.000 #W 0.10 1.00 1.00 1.00 4.49 120.33 -1.00 | 0.46 0.25 5 LOW_AMBIG -1.00 #d 4.57714\r\n> 61 17.710 1.577 0.668 1 U 1.571E+08 0.000E+00 e 0 CG2 12 HG2 9 QG2 12 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.00 0.00 -1.00 | 5.59 0.38 5 LOW_AMBIG -1.00 #d 2.4666\r\n1328,1329c1328,1329\r\n< CG2 12 QB 13 QG2 12 #VC 0.007 #W 0.54 1.00 1.00 0.01 5.84 41.06 -1.00 \r\n< CG2 12 HB2 14 QG2 12 #VC 0.001 #W 0.51 1.00 1.00 0.00 2.10 12.85 -1.00 \r\n---\r\n> CG2 12 QB 13 QG2 12 #VC 0.007 #W 0.54 1.00 1.00 0.01 5.85 41.23 -1.00 \r\n> CG2 12 HB2 14 QG2 12 #VC 0.001 #W 0.51 1.00 1.00 0.00 2.13 13.37 -1.00 \r\n1335,1336c1335,1336\r\n< 62 17.716 8.771 0.670 1 U 1.616E+07 0.000E+00 e 0 CG2 12 H 5 QG2 12 #VC 0.917 #W 0.44 1.00 1.00 0.93 2.46 12.92 -1.00 | 1.10 0.28 5 LOW_AMBIG -1.00 #d 3.4168\r\n< CG2 12 H 6 QG2 12 #VC 0.083 #W 0.32 1.00 1.00 0.06 4.65 122.23 -1.00 \r\n---\r\n> 62 17.716 8.771 0.670 1 U 1.616E+07 0.000E+00 e 0 CG2 12 H 5 QG2 12 #VC 0.916 #W 0.44 1.00 1.00 0.93 2.49 12.96 -1.00 | 1.11 0.28 5 LOW_AMBIG -1.00 #d 3.60085\r\n> CG2 12 H 6 QG2 12 #VC 0.084 #W 0.32 1.00 1.00 0.06 4.75 120.33 -1.00 \r\n1343c1343\r\n< 63 17.723 8.424 0.669 1 U 3.239E+07 0.000E+00 e 0 CG2 12 H 10 QG2 12 #VC 0.000 #W 0.37 1.00 1.00 0.01 0.82 4.11 -1.00 | 8.86 0.41 5 LOW_AMBIG -1.00 #d 3.04312\r\n---\r\n> 63 17.723 8.424 0.669 1 U 3.239E+07 0.000E+00 e 0 CG2 12 H 10 QG2 12 #VC 0.000 #W 0.37 1.00 1.00 0.01 0.74 3.69 -1.00 | 8.86 0.41 5 LOW_AMBIG -1.00 #d 3.20703\r\n1345c1345\r\n< CG2 12 H 24 QG2 12 #VC 0.000 #W 0.11 1.00 1.00 0.00 0.00 8.64 -1.00 \r\n---\r\n> CG2 12 H 24 QG2 12 #VC 0.000 #W 0.11 1.00 1.00 0.00 0.00 7.81 -1.00 \r\n1350,1351c1350,1351\r\n< 64 17.730 7.245 0.667 1 U 1.547E+07 0.000E+00 e 0 CG2 12 QE 6 QG2 12 #VC 0.961 #W 0.20 2.84 1.00 0.67 6.20 122.23 -1.00 | 2.43 0.26 5 LOW_AMBIG -1.00 #d 3.83869\r\n< CG2 12 HZ 6 QG2 12 #VC 0.039 #W 0.09 1.00 1.00 0.33 3.13 122.23 -1.00 \r\n---\r\n> 64 17.730 7.245 0.667 1 U 1.547E+07 0.000E+00 e 0 CG2 12 QE 6 QG2 12 #VC 0.965 #W 0.20 6.42 1.00 0.67 5.83 120.33 -1.00 | 2.75 0.38 5 LOW_AMBIG -1.00 #d 4.04778\r\n> CG2 12 HZ 6 QG2 12 #VC 0.035 #W 0.09 1.00 1.00 0.33 3.22 120.33 -1.00 \r\n1353c1353\r\n< 65 17.732 4.628 0.668 1 U 1.745E+07 0.000E+00 e 0 CG2 12 HA 13 QG2 12 #VC 1.000 #W 0.39 1.00 1.00 1.00 5.15 41.06 -1.00 | 1.99 0.27 5 LOW_AMBIG -1.00 #d 3.37334\r\n---\r\n> 65 17.732 4.628 0.668 1 U 1.745E+07 0.000E+00 e 0 CG2 12 HA 13 QG2 12 #VC 1.000 #W 0.39 1.00 1.00 1.00 5.16 41.23 -1.00 | 1.99 0.27 5 LOW_AMBIG -1.00 #d 3.55506\r\n1365c1365\r\n< 66 18.112 0.688 0.302 1 U 5.590E+07 0.000E+00 e 0 CG2 46 QG2 5 QG2 46 #VC 0.000 #W 0.06 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.42 0.25 5 LOW_AMBIG -1.00 #d 2.77901\r\n---\r\n> 66 18.112 0.688 0.302 1 U 5.590E+07 0.000E+00 e 0 CG2 46 QG2 5 QG2 46 #VC 0.000 #W 0.06 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.42 0.25 5 LOW_AMBIG -1.00 #d 2.92867\r\n1368c1368\r\n< CG2 46 QD2 22 QG2 46 #VC 0.000 #W 0.05 1.00 1.00 0.01 0.56 1.69 -1.00 \r\n---\r\n> CG2 46 QD2 22 QG2 46 #VC 0.000 #W 0.05 1.00 1.00 0.01 0.45 1.34 -1.00 \r\n1370c1370\r\n< CG2 46 QG1 41 QG2 46 #VC 0.999 #W 0.14 1.00 1.00 0.85 3.45 18.96 -1.00 \r\n---\r\n> CG2 46 QG1 41 QG2 46 #VC 0.999 #W 0.14 1.00 1.00 0.85 3.44 18.90 -1.00 \r\n1374,1381c1374,1381\r\n< 67 18.155 4.041 0.303 1 U 1.440E+07 0.000E+00 e 0 CG2 46 HD3 8 QG2 46 #VC 0.000 #W 0.12 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.25 0.25 5 LOW_AMBIG -1.00 #d 3.4831\r\n< CG2 46 HA 21 QG2 46 #VC 0.134 #W 0.11 1.00 1.00 0.23 1.41 3.56 -1.00 \r\n< CG2 46 HA2 38 QG2 46 #VC 0.104 #W 0.32 1.00 1.00 0.26 0.32 0.32 -1.00 \r\n< CG2 46 HA 42 QG2 46 #VC 0.048 #W 0.30 1.00 1.00 0.03 1.26 1.26 -1.00 \r\n< CG2 46 HA 50 QG2 46 #VC 0.714 #W 0.12 1.00 1.00 0.34 4.36 45.18 -1.00 \r\n< CG2 46 HA 52 QG2 46 #VC 0.000 #W 0.22 1.00 1.00 0.14 0.00 0.00 -1.00 \r\n< 68 18.169 8.922 0.304 1 U 2.842E+07 0.000E+00 e 0 CG2 46 H 41 QG2 46 #VC 1.000 #W 0.39 1.00 1.00 1.00 4.14 18.96 -1.00 | 1.62 0.27 5 LOW_AMBIG -1.00 #d 3.10996\r\n< 69 18.169 3.739 0.304 1 U 3.212E+07 0.000E+00 e 0 CG2 46 HD2 16 QG2 46 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.06 0.28 5 LOW_AMBIG -1.00 #d 3.41836\r\n---\r\n> 67 18.155 4.041 0.303 1 U 1.440E+07 0.000E+00 e 0 CG2 46 HD3 8 QG2 46 #VC 0.000 #W 0.12 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.23 0.25 5 LOW_AMBIG -1.00 #d 3.67073\r\n> CG2 46 HA 21 QG2 46 #VC 0.128 #W 0.11 1.00 1.00 0.19 1.41 2.83 -1.00 \r\n> CG2 46 HA2 38 QG2 46 #VC 0.166 #W 0.32 1.00 1.00 0.38 0.32 0.32 -1.00 \r\n> CG2 46 HA 42 QG2 46 #VC 0.044 #W 0.30 1.00 1.00 0.03 1.26 1.26 -1.00 \r\n> CG2 46 HA 50 QG2 46 #VC 0.662 #W 0.12 1.00 1.00 0.28 4.36 45.14 -1.00 \r\n> CG2 46 HA 52 QG2 46 #VC 0.000 #W 0.22 1.00 1.00 0.12 0.00 0.00 -1.00 \r\n> 68 18.169 8.922 0.304 1 U 2.842E+07 0.000E+00 e 0 CG2 46 H 41 QG2 46 #VC 1.000 #W 0.39 1.00 1.00 1.00 4.13 18.90 -1.00 | 1.61 0.27 5 LOW_AMBIG -1.00 #d 3.27749\r\n> 69 18.169 3.739 0.304 1 U 3.212E+07 0.000E+00 e 0 CG2 46 HD2 16 QG2 46 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.06 0.28 5 LOW_AMBIG -1.00 #d 3.60219\r\n1385,1386c1385,1386\r\n< CG2 46 QD 47 QG2 46 #VC 0.997 #W 0.42 1.00 1.00 0.99 2.53 2.53 -1.00 \r\n< CG2 46 HB3 49 QG2 46 #VC 0.003 #W 0.36 1.00 1.00 0.01 1.65 1.65 -1.00 \r\n---\r\n> CG2 46 QD 47 QG2 46 #VC 0.996 #W 0.42 1.00 1.00 0.99 2.53 2.53 -1.00 \r\n> CG2 46 HB3 49 QG2 46 #VC 0.004 #W 0.36 1.00 1.00 0.01 1.65 1.65 -1.00 \r\n1388,1389c1388,1389\r\n< 70 18.177 5.013 0.304 1 U 3.193E+07 0.000E+00 e 0 CG2 46 HA 40 QG2 46 #VC 1.000 #W 0.46 1.00 1.00 1.00 2.71 17.39 -1.00 | 1.26 0.29 5 LOW_AMBIG -1.00 #d 3.05019\r\n< 71 18.181 3.123 0.303 1 U 4.540E+07 0.000E+00 e 0 CG2 46 HB2 6 QG2 46 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.95 0.29 5 LOW_AMBIG -1.00 #d 2.87641\r\n---\r\n> 70 18.177 5.013 0.304 1 U 3.193E+07 0.000E+00 e 0 CG2 46 HA 40 QG2 46 #VC 1.000 #W 0.46 1.00 1.00 1.00 2.68 17.23 -1.00 | 1.24 0.29 5 LOW_AMBIG -1.00 #d 3.21449\r\n> 71 18.181 3.123 0.303 1 U 4.540E+07 0.000E+00 e 0 CG2 46 HB2 6 QG2 46 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.95 0.29 5 LOW_AMBIG -1.00 #d 3.03135\r\n1391c1391\r\n< CG2 46 HB2 50 QG2 46 #VC 1.000 #W 0.46 1.00 1.00 1.00 4.21 45.18 -1.00 \r\n---\r\n> CG2 46 HB2 50 QG2 46 #VC 1.000 #W 0.46 1.00 1.00 1.00 4.21 45.14 -1.00 \r\n1397c1397\r\n< 72 18.182 0.986 0.307 1 U 1.622E+08 0.000E+00 e 0 CG2 46 QB 39 QG2 46 #VC 1.000 #W 0.24 1.00 1.00 0.99 0.56 2.12 -1.00 | 0.13 0.25 5 LOW_AMBIG -1.00 #d 2.3264\r\n---\r\n> 72 18.182 0.986 0.307 1 U 1.622E+08 0.000E+00 e 0 CG2 46 QB 39 QG2 46 #VC 1.000 #W 0.24 1.00 1.00 0.99 0.58 2.16 -1.00 | 0.14 0.25 5 LOW_AMBIG -1.00 #d 2.45172\r\n1399c1399\r\n< 73 18.182 0.366 0.309 1 U 1.968E+09 0.000E+00 e 0 CG2 46 QG1 46 QG2 46 #VC 1.000 #W 0.48 1.00 10.00 0.99 4.71 39.08 -1.00 | 9.43 0.43 5 LOW_AMBIG -1.00 #d 1.53469\r\n---\r\n> 73 18.182 0.366 0.309 1 U 1.968E+09 0.000E+00 e 0 CG2 46 QG1 46 QG2 46 #VC 1.000 #W 0.48 1.00 10.00 0.99 4.72 39.15 -1.00 | 9.43 0.43 5 LOW_AMBIG -1.00 #d 1.61737\r\n1401,1402c1401,1402\r\n< 74 18.182 0.516 0.305 1 U 2.104E+08 0.000E+00 e 0 CG2 46 QG2 41 QG2 46 #VC 1.000 #W 0.48 1.00 1.00 1.00 3.45 18.96 -1.00 | 1.65 0.30 5 LOW_AMBIG -1.00 #d 2.22767\r\n< 75 18.186 8.396 0.304 1 U 1.411E+08 0.000E+00 e 0 CG2 46 H 10 QG2 46 #VC 0.000 #W 0.41 1.00 1.00 0.00 0.00 0.00 -1.00 | 9.48 0.44 5 LOW_AMBIG -1.00 #d 2.38107\r\n---\r\n> 74 18.182 0.516 0.305 1 U 2.104E+08 0.000E+00 e 0 CG2 46 QG2 41 QG2 46 #VC 1.000 #W 0.48 1.00 1.00 1.00 3.44 18.90 -1.00 | 1.64 0.30 5 LOW_AMBIG -1.00 #d 2.34768\r\n> 75 18.186 8.396 0.304 1 U 1.411E+08 0.000E+00 e 0 CG2 46 H 10 QG2 46 #VC 0.000 #W 0.41 1.00 1.00 0.00 0.00 0.00 -1.00 | 9.48 0.44 5 LOW_AMBIG -1.00 #d 2.50933\r\n1406,1407c1406,1407\r\n< CG2 46 H 39 QG2 46 #VC 0.002 #W 0.22 1.00 1.00 0.05 1.56 2.12 -1.00 \r\n< CG2 46 H 46 QG2 46 #VC 0.998 #W 0.50 1.00 10.00 0.95 5.40 39.08 -1.00 \r\n---\r\n> CG2 46 H 39 QG2 46 #VC 0.002 #W 0.22 1.00 1.00 0.05 1.58 2.16 -1.00 \r\n> CG2 46 H 46 QG2 46 #VC 0.998 #W 0.50 1.00 10.00 0.95 5.41 39.15 -1.00 \r\n1410c1410\r\n< 76 18.186 2.694 0.304 1 U 4.954E+07 0.000E+00 e 0 CG2 46 HB3 23 QG2 46 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.07 0.31 5 LOW_AMBIG -1.00 #d 2.83527\r\n---\r\n> 76 18.186 2.694 0.304 1 U 4.954E+07 0.000E+00 e 0 CG2 46 HB3 23 QG2 46 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.10 0.31 5 LOW_AMBIG -1.00 #d 2.98785\r\n1413,1415c1413,1415\r\n< CG2 46 QE 40 QG2 46 #VC 0.002 #W 0.10 1.00 1.00 0.01 3.03 17.39 -1.00 \r\n< CG2 46 HB3 50 QG2 46 #VC 0.998 #W 0.50 1.00 1.00 0.99 4.21 45.18 -1.00 \r\n< 77 18.187 6.831 0.304 1 U 4.390E+07 0.000E+00 e 0 CG2 46 HE22 17 QG2 46 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 9.47 0.58 4 MED_UNAMBIG -1.00 #d 3.24679\r\n---\r\n> CG2 46 QE 40 QG2 46 #VC 0.001 #W 0.10 1.00 1.00 0.00 2.99 17.23 -1.00 \r\n> CG2 46 HB3 50 QG2 46 #VC 0.999 #W 0.50 1.00 1.00 1.00 4.21 45.14 -1.00 \r\n> 77 18.187 6.831 0.304 1 U 4.390E+07 0.000E+00 e 0 CG2 46 HE22 17 QG2 46 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 9.47 0.58 4 MED_UNAMBIG -1.00 #d 3.42169\r\n1417,1418c1417,1418\r\n< CG2 46 QD 50 QG2 46 #VC 0.986 #W 0.53 9.48 1.00 0.89 5.79 45.18 -1.00 \r\n< CG2 46 QE 50 QG2 46 #VC 0.014 #W 0.16 1.00 1.00 0.11 7.21 45.18 -1.00 \r\n---\r\n> CG2 46 QD 50 QG2 46 #VC 0.986 #W 0.53 9.48 1.00 0.89 5.78 45.14 -1.00 \r\n> CG2 46 QE 50 QG2 46 #VC 0.014 #W 0.16 1.00 1.00 0.11 7.21 45.14 -1.00 \r\n1420c1420\r\n< 78 18.193 1.977 0.304 1 U 1.313E+08 0.000E+00 e 0 CG2 46 QE 4 QG2 46 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.00 0.00 -1.00 | 11.14 0.47 4 MED_UNAMBIG -1.00 #d 2.40981\r\n---\r\n> 78 18.193 1.977 0.304 1 U 1.313E+08 0.000E+00 e 0 CG2 46 QE 4 QG2 46 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.00 0.00 -1.00 | 11.14 0.47 4 MED_UNAMBIG -1.00 #d 2.53962\r\n1423c1423\r\n< CG2 46 HB 46 QG2 46 #VC 1.000 #W 0.56 1.00 10.00 1.00 4.71 39.08 -1.00 \r\n---\r\n> CG2 46 HB 46 QG2 46 #VC 1.000 #W 0.56 1.00 10.00 1.00 4.72 39.15 -1.00 \r\n1426c1426\r\n< 79 18.195 1.528 0.306 1 U 1.985E+07 0.000E+00 e 0 CG2 46 QG2 7 QG2 46 #VC 0.000 #W 0.38 1.00 1.00 0.01 0.00 0.00 -1.00 | 1.27 0.20 5 LOW_AMBIG -1.00 #d 3.46169\r\n---\r\n> 79 18.195 1.528 0.306 1 U 1.985E+07 0.000E+00 e 0 CG2 46 QG2 7 QG2 46 #VC 0.000 #W 0.38 1.00 1.00 0.01 0.00 0.00 -1.00 | 1.29 0.23 5 LOW_AMBIG -1.00 #d 3.65659\r\n1433,1437c1433,1437\r\n< CG2 46 HB2 40 QG2 46 #VC 0.198 #W 0.53 1.00 1.00 0.18 2.58 17.39 -1.00 \r\n< CG2 46 HD2 40 QG2 46 #VC 0.053 #W 0.57 1.00 1.00 0.04 3.03 17.39 -1.00 \r\n< CG2 46 QB 45 QG2 46 #VC 0.494 #W 0.53 1.00 1.00 0.32 3.72 11.74 -1.00 \r\n< CG2 46 HG 45 QG2 46 #VC 0.255 #W 0.22 1.00 1.00 0.38 3.92 11.74 -1.00 \r\n< CG2 46 HB2 52 QG2 46 #VC 0.000 #W 0.48 1.00 1.00 0.06 0.00 0.00 -1.00 \r\n---\r\n> CG2 46 HB2 40 QG2 46 #VC 0.172 #W 0.53 1.00 1.00 0.16 2.58 17.23 -1.00 \r\n> CG2 46 HD2 40 QG2 46 #VC 0.046 #W 0.57 1.00 1.00 0.03 2.99 17.23 -1.00 \r\n> CG2 46 QB 45 QG2 46 #VC 0.515 #W 0.53 1.00 1.00 0.34 3.73 11.79 -1.00 \r\n> CG2 46 HG 45 QG2 46 #VC 0.267 #W 0.22 1.00 1.00 0.41 3.93 11.79 -1.00 \r\n> CG2 46 HB2 52 QG2 46 #VC 0.000 #W 0.48 1.00 1.00 0.04 0.00 0.00 -1.00 \r\n1439c1439\r\n< 80 18.195 1.228 0.303 1 U 8.361E+07 0.000E+00 e 0 CG2 46 QG 13 QG2 46 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.95 0.35 5 LOW_AMBIG -1.00 #d 2.59806\r\n---\r\n> 80 18.195 1.228 0.303 1 U 8.361E+07 0.000E+00 e 0 CG2 46 QG 13 QG2 46 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.93 0.35 5 LOW_AMBIG -1.00 #d 2.73802\r\n1441,1443c1441,1443\r\n< CG2 46 HB3 40 QG2 46 #VC 0.003 #W 0.22 1.00 1.00 0.01 3.03 17.39 -1.00 \r\n< CG2 46 HG2 40 QG2 46 #VC 0.002 #W 0.09 1.00 1.00 0.01 3.03 17.39 -1.00 \r\n< CG2 46 HB 41 QG2 46 #VC 0.995 #W 0.57 1.00 1.00 0.98 3.46 18.96 -1.00 \r\n---\r\n> CG2 46 HB3 40 QG2 46 #VC 0.004 #W 0.22 1.00 1.00 0.01 2.99 17.23 -1.00 \r\n> CG2 46 HG2 40 QG2 46 #VC 0.002 #W 0.09 1.00 1.00 0.02 2.99 17.23 -1.00 \r\n> CG2 46 HB 41 QG2 46 #VC 0.994 #W 0.57 1.00 1.00 0.97 3.45 18.90 -1.00 \r\n1445,1448c1445,1448\r\n< 81 18.195 1.322 0.301 1 U 8.320E+07 0.000E+00 e 0 CG2 46 HG3 14 QG2 46 #VC 0.000 #W 0.31 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.09 0.48 4 MED_UNAMBIG -1.00 #d 2.60027\r\n< CG2 46 QB 21 QG2 46 #VC 1.000 #W 0.57 10.00 1.00 0.99 0.37 3.56 -1.00 \r\n< CG2 46 HB3 22 QG2 46 #VC 0.000 #W 0.09 1.00 1.00 0.01 0.56 1.69 -1.00 \r\n< CG2 46 HG 22 QG2 46 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.56 1.69 -1.00 \r\n---\r\n> 81 18.195 1.322 0.301 1 U 8.320E+07 0.000E+00 e 0 CG2 46 HG3 14 QG2 46 #VC 0.000 #W 0.31 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.00 0.25 5 LOW_AMBIG -1.00 #d 2.74026 #eliminated: DistViol 2 (2) violated by >5.18941A (1.5A) \r\n> CG2 46 QB 21 QG2 46 #VC 0.000 #W 0.57 99.94 1.00 1.00 0.00 2.83 -1.00 \r\n> CG2 46 HB3 22 QG2 46 #VC 0.748 #W 0.09 1.00 1.00 0.00 0.45 1.34 -1.00 \r\n> CG2 46 HG 22 QG2 46 #VC 0.252 #W 0.09 1.00 1.00 0.00 0.45 1.34 -1.00 \r\n1451,1452c1451,1452\r\n< 82 18.196 4.531 0.304 1 U 2.790E+07 0.000E+00 e 0 CG2 46 HA 19 QG2 46 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.38 0.35 5 LOW_AMBIG -1.00 #d 3.11955\r\n< CG2 46 HA 45 QG2 46 #VC 1.000 #W 0.58 1.00 1.00 1.00 4.11 11.74 -1.00 \r\n---\r\n> 82 18.196 4.531 0.304 1 U 2.790E+07 0.000E+00 e 0 CG2 46 HA 19 QG2 46 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.39 0.35 5 LOW_AMBIG -1.00 #d 3.2876\r\n> CG2 46 HA 45 QG2 46 #VC 1.000 #W 0.58 1.00 1.00 1.00 4.13 11.79 -1.00 \r\n1454c1454\r\n< 83 18.197 4.808 0.302 1 U 4.400E+07 0.000E+00 e 0 CG2 46 HA 2 QG2 46 #VC 0.000 #W 0.54 1.00 1.00 0.00 0.00 0.00 -1.00 | 8.44 0.43 5 LOW_AMBIG -1.00 #d 2.89146\r\n---\r\n> 83 18.197 4.808 0.302 1 U 4.400E+07 0.000E+00 e 0 CG2 46 HA 2 QG2 46 #VC 0.000 #W 0.54 1.00 1.00 0.00 0.00 0.00 -1.00 | 8.44 0.43 5 LOW_AMBIG -1.00 #d 3.04722\r\n1456,1464c1456,1464\r\n< CG2 46 HA 41 QG2 46 #VC 0.007 #W 0.10 1.00 1.00 0.15 4.45 18.96 -1.00 \r\n< CG2 46 HA 46 QG2 46 #VC 0.993 #W 0.49 1.00 10.00 0.85 4.71 39.08 -1.00 \r\n< 84 18.229 7.735 0.305 1 U 1.319E+07 0.000E+00 e 0 CG2 46 H 29 QG2 46 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.50 0.38 5 LOW_AMBIG -1.00 #d 3.53442\r\n< CG2 46 H 44 QG2 46 #VC 0.057 #W 0.59 1.00 1.00 0.25 1.00 1.00 -1.00 \r\n< CG2 46 H 50 QG2 46 #VC 0.943 #W 0.75 1.00 1.00 0.74 4.23 45.18 -1.00 \r\n< CG2 46 HD21 53 QG2 46 #VC 0.000 #W 0.36 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< 85 18.424 4.636 1.641 1 U 1.256E+07 0.000E+00 e 0 CB 25 HA 13 QB 25 #VC 0.004 #W 0.54 1.00 1.00 0.01 0.80 2.48 -1.00 | 1.07 0.33 5 LOW_AMBIG -1.00 #d 3.56337\r\n< CB 25 HA 36 QB 25 #VC 0.771 #W 0.54 1.00 1.00 0.46 3.31 12.00 -1.00 \r\n< CB 25 HA 37 QB 25 #VC 0.191 #W 0.36 1.00 1.00 0.26 2.14 7.28 -1.00 \r\n---\r\n> CG2 46 HA 41 QG2 46 #VC 0.007 #W 0.10 1.00 1.00 0.15 4.44 18.90 -1.00 \r\n> CG2 46 HA 46 QG2 46 #VC 0.993 #W 0.49 1.00 10.00 0.85 4.72 39.15 -1.00 \r\n> 84 18.229 7.735 0.305 1 U 1.319E+07 0.000E+00 e 0 CG2 46 H 29 QG2 46 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.49 0.38 5 LOW_AMBIG -1.00 #d 3.72482\r\n> CG2 46 H 44 QG2 46 #VC 0.058 #W 0.59 1.00 1.00 0.24 1.01 1.01 -1.00 \r\n> CG2 46 H 50 QG2 46 #VC 0.942 #W 0.75 1.00 1.00 0.73 4.24 45.14 -1.00 \r\n> CG2 46 HD21 53 QG2 46 #VC 0.000 #W 0.36 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n> 85 18.424 4.636 1.641 1 U 1.256E+07 0.000E+00 e 0 CB 25 HA 13 QB 25 #VC 0.005 #W 0.54 1.00 1.00 0.01 0.88 2.55 -1.00 | 1.05 0.33 5 LOW_AMBIG -1.00 #d 3.75533\r\n> CB 25 HA 36 QB 25 #VC 0.762 #W 0.54 1.00 1.00 0.46 3.20 11.66 -1.00 \r\n> CB 25 HA 37 QB 25 #VC 0.199 #W 0.36 1.00 1.00 0.26 2.18 7.40 -1.00 \r\n1474,1482c1474,1482\r\n< 86 18.435 7.934 1.645 1 U 1.532E+07 0.000E+00 e 0 CB 25 H 19 QB 25 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.70 0.26 5 LOW_AMBIG -1.00 #d 3.44733\r\n< CB 25 H 33 QB 25 #VC 1.000 #W 0.35 1.00 1.00 1.00 2.03 4.58 -1.00 \r\n< 87 18.442 7.538 1.648 1 U 9.947E+06 0.000E+00 e 0 CB 25 H 23 QB 25 #VC 0.161 #W 0.14 1.00 1.00 0.60 2.18 2.18 -1.00 | 1.13 0.37 5 LOW_AMBIG -1.00 #d 3.70462\r\n< CB 25 H 36 QB 25 #VC 0.839 #W 0.84 1.00 1.00 0.40 2.81 12.00 -1.00 \r\n< 88 18.447 1.488 1.647 1 U 7.072E+07 0.000E+00 e 0 CB 25 QG2 7 QB 25 #VC 0.139 #W 0.47 1.00 1.00 0.10 0.54 0.54 -1.00 | 0.18 0.20 5 LOW_AMBIG -1.00 #d 2.67159 #eliminated: DistViol 2 (2) violated by >2.70528A (1.5A) \r\n< CB 25 HG3 9 QB 25 #VC 0.000 #W 0.33 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n< CB 25 HG12 12 QB 25 #VC 0.002 #W 0.86 1.00 1.00 0.00 0.25 0.25 -1.00 \r\n< CB 25 HD3 13 QB 25 #VC 0.016 #W 0.24 1.00 1.00 0.01 0.92 2.48 -1.00 \r\n< CB 25 HG2 14 QB 25 #VC 0.002 #W 0.73 1.00 1.00 0.00 0.25 0.76 -1.00 \r\n---\r\n> 86 18.435 7.934 1.645 1 U 1.532E+07 0.000E+00 e 0 CB 25 H 19 QB 25 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.71 0.26 5 LOW_AMBIG -1.00 #d 3.63303\r\n> CB 25 H 33 QB 25 #VC 1.000 #W 0.35 1.00 1.00 1.00 2.04 4.58 -1.00 \r\n> 87 18.442 7.538 1.648 1 U 9.947E+06 0.000E+00 e 0 CB 25 H 23 QB 25 #VC 0.171 #W 0.14 1.00 1.00 0.60 2.24 2.24 -1.00 | 1.09 0.37 5 LOW_AMBIG -1.00 #d 3.90419\r\n> CB 25 H 36 QB 25 #VC 0.829 #W 0.84 1.00 1.00 0.40 2.70 11.66 -1.00 \r\n> 88 18.447 1.488 1.647 1 U 7.072E+07 0.000E+00 e 0 CB 25 QG2 7 QB 25 #VC 0.145 #W 0.47 1.00 1.00 0.10 0.56 0.56 -1.00 | 0.18 0.20 5 LOW_AMBIG -1.00 #d 2.8155 #eliminated: DistViol 2 (2) violated by >2.57503A (1.5A) \r\n> CB 25 HG3 9 QB 25 #VC 0.000 #W 0.33 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> CB 25 HG12 12 QB 25 #VC 0.002 #W 0.86 1.00 1.00 0.00 0.28 0.28 -1.00 \r\n> CB 25 HD3 13 QB 25 #VC 0.009 #W 0.24 1.00 1.00 0.01 0.88 2.55 -1.00 \r\n> CB 25 HG2 14 QB 25 #VC 0.002 #W 0.73 1.00 1.00 0.00 0.28 0.84 -1.00 \r\n1486,1488c1486,1488\r\n< CB 25 HG 28 QB 25 #VC 0.361 #W 0.14 1.00 1.00 0.60 0.77 1.44 -1.00 \r\n< CB 25 HG 32 QB 25 #VC 0.464 #W 0.80 1.00 1.00 0.08 1.31 1.31 -1.00 \r\n< CB 25 HB2 40 QB 25 #VC 0.017 #W 0.24 1.00 1.00 0.02 0.74 2.22 -1.00 \r\n---\r\n> CB 25 HG 28 QB 25 #VC 0.362 #W 0.14 1.00 1.00 0.60 0.77 1.45 -1.00 \r\n> CB 25 HG 32 QB 25 #VC 0.469 #W 0.80 1.00 1.00 0.08 1.31 1.31 -1.00 \r\n> CB 25 HB2 40 QB 25 #VC 0.010 #W 0.24 1.00 1.00 0.02 0.43 1.28 -1.00 \r\n1492,1493c1492,1493\r\n< 89 18.453 3.791 1.644 1 U 1.709E+08 0.000E+00 e 0 CB 25 HA 25 QB 25 #VC 1.000 #W 0.89 1.00 10.00 0.99 4.82 17.51 -1.00 | 17.62 0.50 4 MED_UNAMBIG -1.00 #d 2.30628\r\n< CB 25 HB3 30 QB 25 #VC 0.000 #W 0.27 1.00 1.00 0.01 0.66 0.66 -1.00 \r\n---\r\n> 89 18.453 3.791 1.644 1 U 1.709E+08 0.000E+00 e 0 CB 25 HA 25 QB 25 #VC 0.999 #W 0.89 1.00 10.00 0.88 4.83 17.57 -1.00 | 15.74 0.50 4 MED_UNAMBIG -1.00 #d 2.43046\r\n> CB 25 HB3 30 QB 25 #VC 0.001 #W 0.27 1.00 1.00 0.12 0.67 0.67 -1.00 \r\n1497c1497\r\n< 90 18.453 3.439 1.643 1 U 6.514E+07 0.000E+00 e 0 CB 25 QA 33 QB 25 #VC 1.000 #W 0.81 1.00 1.00 1.00 1.23 4.58 -1.00 | 0.99 0.37 5 LOW_AMBIG -1.00 #d 3.04011\r\n---\r\n> 90 18.453 3.439 1.643 1 U 6.514E+07 0.000E+00 e 0 CB 25 QA 33 QB 25 #VC 1.000 #W 0.81 1.00 1.00 1.00 1.23 4.58 -1.00 | 1.00 0.37 5 LOW_AMBIG -1.00 #d 3.20388\r\n1499,1500c1499,1500\r\n< 92 18.455 2.814 1.645 1 U 4.914E+07 0.000E+00 e 0 CB 25 HB3 24 QB 25 #VC 0.407 #W 0.86 1.00 1.00 0.36 3.68 38.26 -1.00 | 2.80 0.36 5 LOW_AMBIG -1.00 #d 2.8387\r\n< CB 25 HB3 36 QB 25 #VC 0.593 #W 0.89 1.00 1.00 0.63 2.95 12.00 -1.00 \r\n---\r\n> 92 18.455 2.814 1.645 1 U 4.914E+07 0.000E+00 e 0 CB 25 HB3 24 QB 25 #VC 0.669 #W 0.86 1.00 1.00 0.63 3.71 39.28 -1.00 | 3.01 0.38 5 LOW_AMBIG -1.00 #d 2.99162\r\n> CB 25 HB3 36 QB 25 #VC 0.331 #W 0.89 1.00 1.00 0.37 3.03 11.66 -1.00 \r\n1502,1513c1502,1513\r\n< CB 25 HB2 56 QB 25 #VC 0.000 #W 0.44 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< 93 18.456 1.028 1.644 1 U 1.671E+08 0.000E+00 e 0 CB 25 QB 39 QB 25 #VC 0.025 #W 0.61 1.00 1.00 0.05 0.35 0.96 -1.00 | 0.38 0.25 5 LOW_AMBIG -1.00 #d 2.31489\r\n< CB 25 QG1 60 QB 25 #VC 0.260 #W 0.34 1.00 1.00 0.35 0.85 2.63 -1.00 \r\n< CB 25 QG2 60 QB 25 #VC 0.715 #W 0.25 1.00 1.00 0.61 1.78 2.63 -1.00 \r\n< 94 18.459 1.210 1.640 1 U 1.292E+08 0.000E+00 e 0 CB 25 QG 13 QB 25 #VC 0.671 #W 0.56 1.00 1.00 0.43 0.76 2.48 -1.00 | 0.27 0.34 5 LOW_AMBIG -1.00 #d 2.58678 #eliminated: DistViol 2 (2) violated by >4.87666A (1.5A) \r\n< CB 25 HB3 15 QB 25 #VC 0.000 #W 0.30 1.00 1.00 0.15 0.00 0.00 -1.00 \r\n< CB 25 HB3 40 QB 25 #VC 0.161 #W 0.81 1.00 1.00 0.17 0.32 2.22 -1.00 \r\n< CB 25 HG2 40 QB 25 #VC 0.097 #W 0.56 1.00 1.00 0.11 0.42 2.22 -1.00 \r\n< CB 25 HB 41 QB 25 #VC 0.071 #W 0.56 1.00 1.00 0.15 0.23 0.47 -1.00 \r\n< 95 18.459 1.291 1.643 1 U 2.020E+08 0.000E+00 e 0 CB 25 HG3 14 QB 25 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.25 0.76 -1.00 | 6.18 0.51 4 MED_UNAMBIG -1.00 #d 2.24312 #eliminated: DistViol 2 (2) violated by >2.0899A (1.5A) \r\n< CB 25 QB 21 QB 25 #VC 0.999 #W 0.32 7.83 1.00 0.96 3.74 11.67 -1.00 \r\n< CB 25 HB3 61 QB 25 #VC 0.001 #W 0.28 1.00 1.00 0.04 0.43 0.86 -1.00 \r\n---\r\n> CB 25 HB2 56 QB 25 #VC 0.000 #W 0.44 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n> 93 18.456 1.028 1.644 1 U 1.671E+08 0.000E+00 e 0 CB 25 QB 39 QB 25 #VC 0.020 #W 0.61 1.00 1.00 0.05 0.28 0.86 -1.00 | 0.38 0.25 5 LOW_AMBIG -1.00 #d 2.43959\r\n> CB 25 QG1 60 QB 25 #VC 0.262 #W 0.34 1.00 1.00 0.35 0.85 2.64 -1.00 \r\n> CB 25 QG2 60 QB 25 #VC 0.719 #W 0.25 1.00 1.00 0.61 1.79 2.64 -1.00 \r\n> 94 18.459 1.210 1.640 1 U 1.292E+08 0.000E+00 e 0 CB 25 QG 13 QB 25 #VC 0.860 #W 0.56 1.00 1.00 0.42 0.79 2.55 -1.00 | 0.22 0.34 5 LOW_AMBIG -1.00 #d 2.79637 #eliminated: DistViol 2 (2) violated by >4.91543A (1.5A) \r\n> CB 25 HB3 15 QB 25 #VC 0.000 #W 0.30 1.00 1.00 0.21 0.00 0.00 -1.00 \r\n> CB 25 HB3 40 QB 25 #VC 0.000 #W 0.81 1.00 1.00 0.14 0.00 1.28 -1.00 \r\n> CB 25 HG2 40 QB 25 #VC 0.090 #W 0.56 1.00 1.00 0.08 0.43 1.28 -1.00 \r\n> CB 25 HB 41 QB 25 #VC 0.050 #W 0.56 1.00 1.00 0.14 0.14 0.27 -1.00 \r\n> 95 18.459 1.291 1.643 1 U 2.020E+08 0.000E+00 e 0 CB 25 HG3 14 QB 25 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.28 0.84 -1.00 | 6.29 0.51 4 MED_UNAMBIG -1.00 #d 2.36381 #eliminated: DistViol 2 (2) violated by >1.96921A (1.5A) \r\n> CB 25 QB 21 QB 25 #VC 1.000 #W 0.32 7.83 1.00 0.98 4.00 12.24 -1.00 \r\n> CB 25 HB3 61 QB 25 #VC 0.000 #W 0.28 1.00 1.00 0.02 0.43 0.86 -1.00 \r\n1515,1519c1515,1519\r\n< 96 18.461 8.373 1.644 1 U 1.922E+08 0.000E+00 e 0 CB 25 H 10 QB 25 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.77 0.50 4 MED_UNAMBIG -1.00 #d 2.26153\r\n< CB 25 H 14 QB 25 #VC 0.000 #W 0.24 1.00 1.00 0.00 0.25 0.76 -1.00 \r\n< CB 25 H 24 QB 25 #VC 0.003 #W 0.65 1.00 1.00 0.02 3.66 38.26 -1.00 \r\n< CB 25 H 25 QB 25 #VC 0.997 #W 0.75 1.00 10.00 0.98 3.94 17.51 -1.00 \r\n< CB 25 H 39 QB 25 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.61 0.96 -1.00 \r\n---\r\n> 96 18.461 8.373 1.644 1 U 1.922E+08 0.000E+00 e 0 CB 25 H 10 QB 25 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.77 0.50 4 MED_UNAMBIG -1.00 #d 2.38336\r\n> CB 25 H 14 QB 25 #VC 0.000 #W 0.24 1.00 1.00 0.00 0.28 0.84 -1.00 \r\n> CB 25 H 24 QB 25 #VC 0.003 #W 0.65 1.00 1.00 0.02 3.84 39.28 -1.00 \r\n> CB 25 H 25 QB 25 #VC 0.997 #W 0.75 1.00 10.00 0.98 3.95 17.57 -1.00 \r\n> CB 25 H 39 QB 25 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.58 0.86 -1.00 \r\n1522,1524c1522,1524\r\n< 97 18.462 3.992 1.644 1 U 8.194E+07 0.000E+00 e 0 CB 25 HA 21 QB 25 #VC 0.016 #W 0.62 1.00 1.00 0.02 1.84 11.67 -1.00 | 1.28 0.37 5 LOW_AMBIG -1.00 #d 2.60681\r\n< CB 25 HA 22 QB 25 #VC 0.932 #W 0.86 1.00 1.00 0.97 1.44 4.32 -1.00 \r\n< CB 25 HA 24 QB 25 #VC 0.052 #W 0.93 1.00 1.00 0.02 4.35 38.26 -1.00 \r\n---\r\n> 97 18.462 3.992 1.644 1 U 8.194E+07 0.000E+00 e 0 CB 25 HA 21 QB 25 #VC 0.016 #W 0.62 1.00 1.00 0.02 1.84 12.24 -1.00 | 1.30 0.37 5 LOW_AMBIG -1.00 #d 2.74724\r\n> CB 25 HA 22 QB 25 #VC 0.931 #W 0.86 1.00 1.00 0.97 1.46 4.36 -1.00 \r\n> CB 25 HA 24 QB 25 #VC 0.053 #W 0.93 1.00 1.00 0.02 4.53 39.28 -1.00 \r\n1528,1530c1528,1530\r\n< 98 18.466 3.022 1.643 1 U 5.741E+07 0.000E+00 e 0 CB 25 QE 9 QB 25 #VC 0.000 #W 0.79 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.82 0.37 5 LOW_AMBIG -1.00 #d 2.76606\r\n< CB 25 HB3 26 QB 25 #VC 0.366 #W 0.26 1.00 1.00 0.54 4.68 23.07 -1.00 \r\n< CB 25 HB2 36 QB 25 #VC 0.634 #W 0.87 1.00 1.00 0.45 2.93 12.00 -1.00 \r\n---\r\n> 98 18.466 3.022 1.643 1 U 5.741E+07 0.000E+00 e 0 CB 25 QE 9 QB 25 #VC 0.000 #W 0.79 1.00 1.00 0.01 0.00 0.00 -1.00 | 1.95 0.38 5 LOW_AMBIG -1.00 #d 2.91506\r\n> CB 25 HB3 26 QB 25 #VC 0.222 #W 0.26 1.00 1.00 0.35 4.68 22.53 -1.00 \r\n> CB 25 HB2 36 QB 25 #VC 0.778 #W 0.87 1.00 1.00 0.64 2.73 11.66 -1.00 \r\n1532c1532\r\n< 99 18.474 8.786 1.639 1 U 4.343E+06 0.000E+00 e 0 CB 25 H 5 QB 25 #VC 0.000 #W 0.42 1.00 1.00 0.00 0.00 3.61 -1.00 | 0.13 0.27 5 LOW_AMBIG -1.00 #d 4.25332\r\n---\r\n> 99 18.474 8.786 1.639 1 U 4.343E+06 0.000E+00 e 0 CB 25 H 5 QB 25 #VC 0.000 #W 0.42 1.00 1.00 0.00 0.00 3.63 -1.00 | 0.13 0.27 5 LOW_AMBIG -1.00 #d 4.48244\r\n1534,1537c1534,1537\r\n< CB 25 H 30 QB 25 #VC 0.000 #W 0.95 1.00 1.00 0.77 0.00 0.66 -1.00 \r\n< CB 25 H 31 QB 25 #VC 0.119 #W 0.95 1.00 1.00 0.04 0.44 0.44 -1.00 \r\n< CB 25 H 37 QB 25 #VC 0.829 #W 0.42 1.00 1.00 0.11 2.46 7.28 -1.00 \r\n< CB 25 H 40 QB 25 #VC 0.048 #W 0.23 1.00 1.00 0.04 0.74 2.22 -1.00 \r\n---\r\n> CB 25 H 30 QB 25 #VC 0.000 #W 0.95 1.00 1.00 0.77 0.00 0.67 -1.00 \r\n> CB 25 H 31 QB 25 #VC 0.121 #W 0.95 1.00 1.00 0.04 0.44 0.44 -1.00 \r\n> CB 25 H 37 QB 25 #VC 0.846 #W 0.42 1.00 1.00 0.11 2.50 7.40 -1.00 \r\n> CB 25 H 40 QB 25 #VC 0.028 #W 0.23 1.00 1.00 0.04 0.43 1.28 -1.00 \r\n1541,1542c1541,1542\r\n< 100 18.477 6.797 1.641 1 U 1.361E+07 0.000E+00 e 0 CB 25 HE22 17 QB 25 #VC 0.000 #W 0.96 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.04 0.31 5 LOW_AMBIG -1.00 #d 3.94658\r\n< CB 25 QD 24 QB 25 #VC 1.000 #W 0.50 1.00 1.00 0.97 4.19 38.26 -1.00 \r\n---\r\n> 100 18.477 6.797 1.641 1 U 1.361E+07 0.000E+00 e 0 CB 25 HE22 17 QB 25 #VC 0.000 #W 0.96 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.17 0.32 5 LOW_AMBIG -1.00 #d 4.15918\r\n> CB 25 QD 24 QB 25 #VC 1.000 #W 0.50 1.00 1.00 0.97 4.45 39.28 -1.00 \r\n1545,1550c1545,1550\r\n< 101 18.478 0.737 1.645 1 U 8.868E+07 0.000E+00 e 0 CB 25 QG2 3 QB 25 #VC 0.000 #W 0.50 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.74 0.34 5 LOW_AMBIG -1.00 #d 2.57295\r\n< CB 25 QG1 5 QB 25 #VC 0.010 #W 0.25 1.00 1.00 0.03 0.94 3.61 -1.00 \r\n< CB 25 QD2 22 QB 25 #VC 0.585 #W 0.68 1.00 1.00 0.22 2.87 4.32 -1.00 \r\n< CB 25 QD1 28 QB 25 #VC 0.377 #W 0.68 1.00 1.00 0.61 0.67 1.44 -1.00 \r\n< CB 25 QD1 37 QB 25 #VC 0.027 #W 0.96 1.00 1.00 0.01 2.68 7.28 -1.00 \r\n< CB 25 QG1 41 QB 25 #VC 0.001 #W 0.18 1.00 1.00 0.01 0.23 0.47 -1.00 \r\n---\r\n> 101 18.478 0.737 1.645 1 U 8.868E+07 0.000E+00 e 0 CB 25 QG2 3 QB 25 #VC 0.000 #W 0.50 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.75 0.34 5 LOW_AMBIG -1.00 #d 2.71144\r\n> CB 25 QG1 5 QB 25 #VC 0.010 #W 0.25 1.00 1.00 0.03 0.94 3.63 -1.00 \r\n> CB 25 QD2 22 QB 25 #VC 0.583 #W 0.68 1.00 1.00 0.22 2.89 4.36 -1.00 \r\n> CB 25 QD1 28 QB 25 #VC 0.379 #W 0.68 1.00 1.00 0.61 0.68 1.45 -1.00 \r\n> CB 25 QD1 37 QB 25 #VC 0.027 #W 0.96 1.00 1.00 0.01 2.72 7.40 -1.00 \r\n> CB 25 QG1 41 QB 25 #VC 0.000 #W 0.18 1.00 1.00 0.01 0.14 0.27 -1.00 \r\n1554c1554\r\n< 102 18.500 8.261 1.646 1 U 8.434E+07 0.000E+00 e 0 CB 25 H 26 QB 25 #VC 0.999 #W 1.00 1.00 1.00 0.99 4.96 23.07 -1.00 | 4.89 0.49 4 MED_UNAMBIG -1.00 #d 2.59461\r\n---\r\n> 102 18.500 8.261 1.646 1 U 8.434E+07 0.000E+00 e 0 CB 25 H 26 QB 25 #VC 0.999 #W 1.00 1.00 1.00 0.99 4.83 22.53 -1.00 | 4.76 0.48 4 MED_UNAMBIG -1.00 #d 2.73439\r\n1556,1559c1556,1559\r\n< 103 18.521 7.087 1.644 1 U 1.577E+07 0.000E+00 e 0 CB 25 QE 24 QB 25 #VC 0.004 #W 0.18 1.00 1.00 0.06 3.66 38.26 -1.00 | 9.46 0.57 4 MED_UNAMBIG -1.00 #d 3.84949\r\n< CB 25 HZ 24 QB 25 #VC 0.002 #W 0.50 1.00 1.00 0.01 3.66 38.26 -1.00 \r\n< CB 25 QD 26 QB 25 #VC 0.994 #W 0.50 10.00 1.00 0.93 4.28 23.07 -1.00 \r\n< 104 18.670 3.025 0.905 1 U 5.737E+06 0.000E+00 e 0 CG2 37 QE 9 QG2 37 #VC 0.000 #W 0.72 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.13 0.45 5 LOW_AMBIG -1.00 #d 4.06049\r\n---\r\n> 103 18.521 7.087 1.644 1 U 1.577E+07 0.000E+00 e 0 CB 25 QE 24 QB 25 #VC 0.004 #W 0.18 1.00 1.00 0.06 3.84 39.28 -1.00 | 9.47 0.57 4 MED_UNAMBIG -1.00 #d 4.05679\r\n> CB 25 HZ 24 QB 25 #VC 0.002 #W 0.50 1.00 1.00 0.01 3.84 39.28 -1.00 \r\n> CB 25 QD 26 QB 25 #VC 0.994 #W 0.50 10.00 1.00 0.93 4.15 22.53 -1.00 \r\n> 104 18.670 3.025 0.905 1 U 5.737E+06 0.000E+00 e 0 CG2 37 QE 9 QG2 37 #VC 0.000 #W 0.72 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.16 0.45 5 LOW_AMBIG -1.00 #d 4.27922\r\n1561c1561\r\n< CG2 37 HB2 36 QG2 37 #VC 1.000 #W 0.92 1.00 1.00 0.99 4.52 24.17 -1.00 \r\n---\r\n> CG2 37 HB2 36 QG2 37 #VC 1.000 #W 0.92 1.00 1.00 0.98 4.59 24.23 -1.00 \r\n1563,1565c1563,1565\r\n< 105 18.695 8.018 0.901 1 U 1.697E+07 0.000E+00 e 0 CG2 37 H 4 QG2 37 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 8.66 0.50 4 MED_UNAMBIG -1.00 #d 3.38906\r\n< CG2 37 H 38 QG2 37 #VC 1.000 #W 0.92 1.00 1.00 1.00 9.42 63.59 -1.00 \r\n< 106 18.703 8.732 0.900 1 U 6.167E+07 0.000E+00 e 0 CG2 37 H 2 QG2 37 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 7.43 0.39 5 LOW_AMBIG -1.00 #d 2.73351\r\n---\r\n> 105 18.695 8.018 0.901 1 U 1.697E+07 0.000E+00 e 0 CG2 37 H 4 QG2 37 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 8.70 0.50 4 MED_UNAMBIG -1.00 #d 3.57162\r\n> CG2 37 H 38 QG2 37 #VC 1.000 #W 0.92 1.00 1.00 1.00 9.46 63.81 -1.00 \r\n> 106 18.703 8.732 0.900 1 U 6.167E+07 0.000E+00 e 0 CG2 37 H 2 QG2 37 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.00 0.00 -1.00 | 7.43 0.39 5 LOW_AMBIG -1.00 #d 2.88077\r\n1568c1568\r\n< CG2 37 H 37 QG2 37 #VC 0.999 #W 0.37 1.00 10.00 0.99 7.83 168.77 -1.00 \r\n---\r\n> CG2 37 H 37 QG2 37 #VC 0.999 #W 0.37 1.00 10.00 0.99 7.86 168.93 -1.00 \r\n1570c1570\r\n< 107 18.704 4.418 0.902 1 U 2.838E+07 0.000E+00 e 0 CG2 37 HA 9 QG2 37 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.35 0.38 5 LOW_AMBIG -1.00 #d 3.11069\r\n---\r\n> 107 18.704 4.418 0.902 1 U 2.838E+07 0.000E+00 e 0 CG2 37 HA 9 QG2 37 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.36 0.38 5 LOW_AMBIG -1.00 #d 3.27826\r\n1577,1580c1577,1580\r\n< CG2 37 HA 63 QG2 37 #VC 1.000 #W 0.92 1.00 1.00 0.93 2.75 17.17 -1.00 \r\n< 108 18.705 4.657 0.900 1 U 1.734E+08 0.000E+00 e 0 CG2 37 HA 13 QG2 37 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.08 0.50 4 MED_UNAMBIG -1.00 #d 2.30098\r\n< CG2 37 HA 36 QG2 37 #VC 0.004 #W 0.18 1.00 1.00 0.07 4.89 24.17 -1.00 \r\n< CG2 37 HA 37 QG2 37 #VC 0.996 #W 0.99 1.00 10.00 0.86 8.06 168.77 -1.00 \r\n---\r\n> CG2 37 HA 63 QG2 37 #VC 1.000 #W 0.92 1.00 1.00 0.93 2.75 17.20 -1.00 \r\n> 108 18.705 4.657 0.900 1 U 1.734E+08 0.000E+00 e 0 CG2 37 HA 13 QG2 37 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.08 0.50 4 MED_UNAMBIG -1.00 #d 2.42495\r\n> CG2 37 HA 36 QG2 37 #VC 0.004 #W 0.18 1.00 1.00 0.07 4.96 24.23 -1.00 \r\n> CG2 37 HA 37 QG2 37 #VC 0.995 #W 0.99 1.00 10.00 0.86 8.08 168.93 -1.00 \r\n1584,1586c1584,1586\r\n< CG2 37 HA 68 QG2 37 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 1.24 -1.00 \r\n< CG2 37 HA 69 QG2 37 #VC 0.001 #W 0.99 1.00 1.00 0.03 0.48 1.71 -1.00 \r\n< CG2 37 HA 70 QG2 37 #VC 0.000 #W 0.18 1.00 1.00 0.02 0.00 0.50 -1.00 \r\n---\r\n> CG2 37 HA 68 QG2 37 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 1.36 -1.00 \r\n> CG2 37 HA 69 QG2 37 #VC 0.001 #W 0.99 1.00 1.00 0.03 0.50 1.86 -1.00 \r\n> CG2 37 HA 70 QG2 37 #VC 0.000 #W 0.18 1.00 1.00 0.02 0.00 0.54 -1.00 \r\n1590c1590\r\n< 109 18.707 0.743 0.897 1 U 1.702E+08 0.000E+00 e 0 CG2 37 QG2 3 QG2 37 #VC 0.000 #W 0.69 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.67 0.81 0 HI_UNAMBIG -1.00 #d 2.30781\r\n---\r\n> 109 18.707 0.743 0.897 1 U 1.702E+08 0.000E+00 e 0 CG2 37 QG2 3 QG2 37 #VC 0.000 #W 0.69 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.67 0.81 0 HI_UNAMBIG -1.00 #d 2.43213\r\n1595c1595\r\n< CG2 37 QD1 37 QG2 37 #VC 1.000 #W 0.99 20.00 10.00 1.00 8.07 168.77 -1.00 \r\n---\r\n> CG2 37 QD1 37 QG2 37 #VC 1.000 #W 0.99 20.00 10.00 1.00 8.08 168.93 -1.00 \r\n1599,1603c1599,1603\r\n< 111 18.707 1.096 0.897 1 U 1.728E+08 0.000E+00 e 0 CG2 37 HG12 37 QG2 37 #VC 1.000 #W 0.98 1.00 10.00 1.00 7.62 168.77 -1.00 | 19.46 0.50 4 MED_UNAMBIG -1.00 #d 2.30198\r\n< CG2 37 QG2 60 QG2 37 #VC 0.000 #W 0.20 1.00 1.00 0.00 0.00 0.42 -1.00 \r\n< 112 18.707 3.803 0.901 1 U 7.093E+07 0.000E+00 e 0 CG2 37 HA 25 QG2 37 #VC 0.000 #W 0.81 1.00 1.00 0.06 0.00 7.28 -1.00 | 1.54 0.37 5 LOW_AMBIG -1.00 #d 2.67027\r\n< CG2 37 HB2 62 QG2 37 #VC 0.034 #W 0.69 1.00 1.00 0.05 1.46 12.35 -1.00 \r\n< CG2 37 HB3 63 QG2 37 #VC 0.966 #W 0.69 1.00 1.00 0.81 2.65 17.17 -1.00 \r\n---\r\n> 111 18.707 1.096 0.897 1 U 1.728E+08 0.000E+00 e 0 CG2 37 HG12 37 QG2 37 #VC 1.000 #W 0.98 1.00 10.00 1.00 7.64 168.93 -1.00 | 19.52 0.50 4 MED_UNAMBIG -1.00 #d 2.42599\r\n> CG2 37 QG2 60 QG2 37 #VC 0.000 #W 0.20 1.00 1.00 0.00 0.00 0.41 -1.00 \r\n> 112 18.707 3.803 0.901 1 U 7.093E+07 0.000E+00 e 0 CG2 37 HA 25 QG2 37 #VC 0.000 #W 0.81 1.00 1.00 0.06 0.00 7.40 -1.00 | 1.54 0.37 5 LOW_AMBIG -1.00 #d 2.81411\r\n> CG2 37 HB2 62 QG2 37 #VC 0.030 #W 0.69 1.00 1.00 0.05 1.46 12.35 -1.00 \r\n> CG2 37 HB3 63 QG2 37 #VC 0.970 #W 0.69 1.00 1.00 0.82 2.64 17.20 -1.00 \r\n1605c1605\r\n< 113 18.707 4.049 0.905 1 U 2.915E+07 0.000E+00 e 0 CG2 37 HD3 8 QG2 37 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.11 0.45 5 LOW_AMBIG -1.00 #d 3.09685 #eliminated: DistViol 2 (2) violated by >2.58559A (1.5A) \r\n---\r\n> 113 18.707 4.049 0.905 1 U 2.915E+07 0.000E+00 e 0 CG2 37 HD3 8 QG2 37 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.09 0.44 5 LOW_AMBIG -1.00 #d 3.26367 #eliminated: DistViol 2 (2) violated by >2.4562A (1.5A) \r\n1607c1607\r\n< CG2 37 HA2 38 QG2 37 #VC 1.000 #W 0.99 1.00 1.00 0.96 4.31 63.59 -1.00 \r\n---\r\n> CG2 37 HA2 38 QG2 37 #VC 1.000 #W 0.99 1.00 1.00 0.96 4.30 63.81 -1.00 \r\n1611c1611\r\n< 114 18.715 5.066 0.898 1 U 2.181E+07 0.000E+00 e 0 CG2 37 HA 39 QG2 37 #VC 0.311 #W 0.77 1.00 1.00 0.39 2.03 4.00 -1.00 | 1.97 0.37 5 LOW_AMBIG -1.00 #d 3.25025\r\n---\r\n> 114 18.715 5.066 0.898 1 U 2.181E+07 0.000E+00 e 0 CG2 37 HA 39 QG2 37 #VC 0.311 #W 0.77 1.00 1.00 0.39 2.03 4.00 -1.00 | 1.97 0.37 5 LOW_AMBIG -1.00 #d 3.42534\r\n1614c1614\r\n< 115 18.723 2.075 0.900 1 U 2.050E+08 0.000E+00 e 0 CG2 37 QE 1 QG2 37 #VC 0.000 #W 0.21 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.84 0.50 4 MED_UNAMBIG -1.00 #d 2.23735\r\n---\r\n> 115 18.723 2.075 0.900 1 U 2.050E+08 0.000E+00 e 0 CG2 37 QE 1 QG2 37 #VC 0.000 #W 0.21 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.84 0.50 4 MED_UNAMBIG -1.00 #d 2.35787\r\n1617c1617\r\n< CG2 37 HB 37 QG2 37 #VC 1.000 #W 0.94 1.00 10.00 1.00 7.62 168.77 -1.00 \r\n---\r\n> CG2 37 HB 37 QG2 37 #VC 1.000 #W 0.94 1.00 10.00 1.00 7.64 168.93 -1.00 \r\n1619,1623c1619,1623\r\n< 116 19.637 4.422 0.654 1 U 6.582E+06 0.000E+00 e 0 CG2 5 HA 9 QG2 5 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.57 0.37 5 LOW_AMBIG -1.00 #d 3.96856\r\n< CG2 5 HA 11 QG2 5 #VC 0.008 #W 0.68 1.00 1.00 0.02 0.31 0.62 -1.00 \r\n< CG2 5 HA 12 QG2 5 #VC 0.977 #W 0.76 1.00 1.00 0.38 1.91 12.92 -1.00 \r\n< CG2 5 HA 16 QG2 5 #VC 0.003 #W 0.55 1.00 1.00 0.02 0.12 0.12 -1.00 \r\n< CG2 5 HA 23 QG2 5 #VC 0.013 #W 0.23 1.00 1.00 0.01 2.14 2.14 -1.00 \r\n---\r\n> 116 19.637 4.422 0.654 1 U 6.582E+06 0.000E+00 e 0 CG2 5 HA 9 QG2 5 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.57 0.37 5 LOW_AMBIG -1.00 #d 4.18234\r\n> CG2 5 HA 11 QG2 5 #VC 0.008 #W 0.68 1.00 1.00 0.02 0.31 0.63 -1.00 \r\n> CG2 5 HA 12 QG2 5 #VC 0.980 #W 0.76 1.00 1.00 0.38 1.92 12.96 -1.00 \r\n> CG2 5 HA 16 QG2 5 #VC 0.000 #W 0.55 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n> CG2 5 HA 23 QG2 5 #VC 0.013 #W 0.23 1.00 1.00 0.01 2.16 2.16 -1.00 \r\n1627,1632c1627,1632\r\n< 117 19.664 5.214 0.655 1 U 7.497E+06 0.000E+00 e 0 CG2 5 HA 7 QG2 5 #VC 0.074 #W 0.90 1.00 1.00 0.10 1.19 8.83 -1.00 | 1.46 0.38 5 LOW_AMBIG -1.00 #d 3.88339\r\n< CG2 5 HA 14 QG2 5 #VC 0.926 #W 0.90 1.00 1.00 0.90 1.67 8.95 -1.00 \r\n< 118 19.664 9.147 0.654 1 U 1.466E+07 0.000E+00 e 0 CG2 5 H 13 QG2 5 #VC 1.000 #W 0.93 1.00 1.00 1.00 3.40 8.95 -1.00 | 3.15 0.39 5 LOW_AMBIG -1.00 #d 3.47272\r\n< 119 19.673 8.366 0.664 1 U 5.096E+06 0.000E+00 e 0 CG2 5 H 14 QG2 5 #VC 0.394 #W 0.41 1.00 1.00 0.64 2.01 8.95 -1.00 | 1.34 0.10 5 LOW_AMBIG -1.00 #d 4.14147\r\n< CG2 5 H 24 QG2 5 #VC 0.449 #W 0.47 1.00 1.00 0.27 4.76 47.97 -1.00 \r\n< CG2 5 H 25 QG2 5 #VC 0.157 #W 0.92 1.00 1.00 0.09 2.67 3.61 -1.00 \r\n---\r\n> 117 19.664 5.214 0.655 1 U 7.497E+06 0.000E+00 e 0 CG2 5 HA 7 QG2 5 #VC 0.079 #W 0.90 1.00 1.00 0.10 1.19 8.82 -1.00 | 1.36 0.38 5 LOW_AMBIG -1.00 #d 4.09259\r\n> CG2 5 HA 14 QG2 5 #VC 0.921 #W 0.90 1.00 1.00 0.90 1.55 8.46 -1.00 \r\n> 118 19.664 9.147 0.654 1 U 1.466E+07 0.000E+00 e 0 CG2 5 H 13 QG2 5 #VC 1.000 #W 0.93 1.00 1.00 1.00 3.44 9.01 -1.00 | 3.18 0.39 5 LOW_AMBIG -1.00 #d 3.6598\r\n> 119 19.673 8.366 0.664 1 U 5.096E+06 0.000E+00 e 0 CG2 5 H 14 QG2 5 #VC 0.377 #W 0.41 1.00 1.00 0.64 1.89 8.46 -1.00 | 1.32 0.12 5 LOW_AMBIG -1.00 #d 4.36456\r\n> CG2 5 H 24 QG2 5 #VC 0.462 #W 0.47 1.00 1.00 0.27 4.82 48.61 -1.00 \r\n> CG2 5 H 25 QG2 5 #VC 0.161 #W 0.92 1.00 1.00 0.09 2.69 3.63 -1.00 \r\n1635,1636c1635,1636\r\n< 120 19.684 6.816 0.654 1 U 6.070E+07 0.000E+00 e 0 CG2 5 HE22 17 QG2 5 #VC 0.000 #W 0.72 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.96 0.63 4 MED_UNAMBIG -1.00 #d 3.07609\r\n< CG2 5 QD 24 QG2 5 #VC 1.000 #W 0.97 7.22 1.00 0.98 5.35 47.97 -1.00 \r\n---\r\n> 120 19.684 6.816 0.654 1 U 6.070E+07 0.000E+00 e 0 CG2 5 HE22 17 QG2 5 #VC 0.000 #W 0.72 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.96 0.63 4 MED_UNAMBIG -1.00 #d 3.2418\r\n> CG2 5 QD 24 QG2 5 #VC 1.000 #W 0.97 7.50 1.00 0.98 5.43 48.61 -1.00 \r\n1639c1639\r\n< 122 19.690 7.053 0.654 1 U 5.407E+07 0.000E+00 e 0 CG2 5 QE 24 QG2 5 #VC 1.000 #W 0.98 7.51 1.00 0.99 4.57 47.97 -1.00 | 19.38 0.63 4 MED_UNAMBIG -1.00 #d 3.13597\r\n---\r\n> 122 19.690 7.053 0.654 1 U 5.407E+07 0.000E+00 e 0 CG2 5 QE 24 QG2 5 #VC 1.000 #W 0.98 9.09 1.00 0.99 4.58 48.61 -1.00 | 19.38 0.63 4 MED_UNAMBIG -1.00 #d 3.3049\r\n1641,1644c1641,1644\r\n< 123 19.692 4.968 0.655 1 U 2.156E+07 0.000E+00 e 0 CG2 5 HA 4 QG2 5 #VC 1.000 #W 0.99 1.00 1.00 1.00 3.85 3.85 -1.00 | 3.81 0.42 5 LOW_AMBIG -1.00 #d 3.2565\r\n< 124 19.692 8.769 0.654 1 U 1.149E+08 0.000E+00 e 0 CG2 5 H 5 QG2 5 #VC 0.988 #W 0.90 1.00 10.00 0.78 5.30 29.50 -1.00 | 14.21 0.50 4 MED_UNAMBIG -1.00 #d 2.46399\r\n< CG2 5 H 6 QG2 5 #VC 0.009 #W 0.57 1.00 1.00 0.05 4.34 10.98 -1.00 \r\n< CG2 5 H 15 QG2 5 #VC 0.002 #W 0.15 1.00 1.00 0.15 1.55 2.06 -1.00 \r\n---\r\n> 123 19.692 4.968 0.655 1 U 2.156E+07 0.000E+00 e 0 CG2 5 HA 4 QG2 5 #VC 1.000 #W 0.99 1.00 1.00 1.00 3.85 3.85 -1.00 | 3.81 0.42 5 LOW_AMBIG -1.00 #d 3.43192\r\n> 124 19.692 8.769 0.654 1 U 1.149E+08 0.000E+00 e 0 CG2 5 H 5 QG2 5 #VC 0.989 #W 0.90 1.00 10.00 0.78 5.30 29.50 -1.00 | 14.20 0.50 4 MED_UNAMBIG -1.00 #d 2.59672\r\n> CG2 5 H 6 QG2 5 #VC 0.009 #W 0.57 1.00 1.00 0.05 4.33 10.96 -1.00 \r\n> CG2 5 H 15 QG2 5 #VC 0.002 #W 0.15 1.00 1.00 0.15 1.15 1.65 -1.00 \r\n1651c1651\r\n< 125 19.695 2.162 0.654 1 U 1.196E+08 0.000E+00 e 0 CG2 5 QB 1 QG2 5 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.40 0.50 4 MED_UNAMBIG -1.00 #d 2.44758\r\n---\r\n> 125 19.695 2.162 0.654 1 U 1.196E+08 0.000E+00 e 0 CG2 5 QB 1 QG2 5 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.40 0.50 4 MED_UNAMBIG -1.00 #d 2.57943\r\n1654c1654\r\n< CG2 5 QG 11 QG2 5 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.31 0.62 -1.00 \r\n---\r\n> CG2 5 QG 11 QG2 5 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.31 0.63 -1.00 \r\n1657c1657\r\n< 126 19.699 4.762 0.651 1 U 3.164E+07 0.000E+00 e 0 CG2 5 HA 2 QG2 5 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.74 0.50 4 MED_UNAMBIG -1.00 #d 3.05483\r\n---\r\n> 126 19.699 4.762 0.651 1 U 3.164E+07 0.000E+00 e 0 CG2 5 HA 2 QG2 5 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.74 0.50 4 MED_UNAMBIG -1.00 #d 3.21939\r\n1660,1664c1660,1664\r\n< 127 19.700 1.569 0.653 1 U 1.165E+08 0.000E+00 e 0 CG2 5 HG2 9 QG2 5 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.34 0.37 5 LOW_AMBIG -1.00 #d 2.75267\r\n< CG2 5 HB 12 QG2 5 #VC 0.001 #W 0.30 1.00 1.00 0.00 1.91 12.92 -1.00 \r\n< CG2 5 QB 13 QG2 5 #VC 0.984 #W 0.86 1.00 1.00 0.56 2.74 8.95 -1.00 \r\n< CG2 5 HB2 14 QG2 5 #VC 0.014 #W 1.00 1.00 1.00 0.01 2.64 8.95 -1.00 \r\n< CG2 5 HB3 14 QG2 5 #VC 0.001 #W 0.15 1.00 1.00 0.00 2.64 8.95 -1.00 \r\n---\r\n> 127 19.700 1.569 0.653 1 U 1.165E+08 0.000E+00 e 0 CG2 5 HG2 9 QG2 5 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.50 0.37 5 LOW_AMBIG -1.00 #d 2.90061\r\n> CG2 5 HB 12 QG2 5 #VC 0.001 #W 0.30 1.00 1.00 0.00 1.92 12.96 -1.00 \r\n> CG2 5 QB 13 QG2 5 #VC 0.983 #W 0.86 1.00 1.00 0.62 2.77 9.01 -1.00 \r\n> CG2 5 HB2 14 QG2 5 #VC 0.013 #W 1.00 1.00 1.00 0.01 2.51 8.46 -1.00 \r\n> CG2 5 HB3 14 QG2 5 #VC 0.003 #W 0.15 1.00 1.00 0.01 2.51 8.46 -1.00 \r\n1668,1669c1668,1669\r\n< CG2 5 HB2 52 QG2 5 #VC 0.000 #W 0.35 1.00 1.00 0.39 0.00 0.00 -1.00 \r\n< CG2 5 HG 52 QG2 5 #VC 0.000 #W 0.58 1.00 1.00 0.03 0.00 0.00 -1.00 \r\n---\r\n> CG2 5 HB2 52 QG2 5 #VC 0.000 #W 0.35 1.00 1.00 0.30 0.00 0.00 -1.00 \r\n> CG2 5 HG 52 QG2 5 #VC 0.000 #W 0.58 1.00 1.00 0.05 0.00 0.00 -1.00 \r\n1672,1673c1672,1673\r\n< 128 19.706 1.212 0.658 1 U 2.663E+07 0.000E+00 e 0 CG2 5 QG 13 QG2 5 #VC 0.847 #W 0.67 1.00 1.00 0.36 2.81 8.95 -1.00 | 0.79 0.37 5 LOW_AMBIG -1.00 #d 3.44634\r\n< CG2 5 HB3 15 QG2 5 #VC 0.153 #W 0.37 1.00 1.00 0.64 0.50 2.06 -1.00 \r\n---\r\n> 128 19.706 1.212 0.658 1 U 2.663E+07 0.000E+00 e 0 CG2 5 QG 13 QG2 5 #VC 0.923 #W 0.67 1.00 1.00 0.54 2.80 9.01 -1.00 | 1.09 0.37 5 LOW_AMBIG -1.00 #d 3.67316\r\n> CG2 5 HB3 15 QG2 5 #VC 0.077 #W 0.37 1.00 1.00 0.45 0.50 1.65 -1.00 \r\n1676,1677c1676,1677\r\n< CG2 5 HB 41 QG2 5 #VC 0.000 #W 0.67 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n< 129 19.730 2.804 0.649 1 U 7.540E+06 0.000E+00 e 0 CG2 5 HB3 24 QG2 5 #VC 1.000 #W 0.69 1.00 1.00 0.85 4.87 47.97 -1.00 | 2.88 0.38 5 LOW_AMBIG -1.00 #d 3.87969\r\n---\r\n> CG2 5 HB 41 QG2 5 #VC 0.000 #W 0.67 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 129 19.730 2.804 0.649 1 U 7.540E+06 0.000E+00 e 0 CG2 5 HB3 24 QG2 5 #VC 1.000 #W 0.69 1.00 1.00 0.39 4.99 48.61 -1.00 | 1.34 0.37 5 LOW_AMBIG -1.00 #d 4.08869\r\n1680,1681c1680,1681\r\n< CG2 5 HB2 56 QG2 5 #VC 0.000 #W 0.75 1.00 1.00 0.14 0.00 0.00 -1.00 \r\n< 130 19.769 4.016 0.666 1 U 4.890E+06 0.000E+00 e 0 CG2 5 HA 21 QG2 5 #VC 0.000 #W 0.75 1.00 1.00 0.24 0.00 0.00 -1.00 | 1.03 0.26 5 LOW_AMBIG -1.00 #d 4.17005\r\n---\r\n> CG2 5 HB2 56 QG2 5 #VC 0.000 #W 0.75 1.00 1.00 0.61 0.00 0.00 -1.00 \r\n> 130 19.769 4.016 0.666 1 U 4.890E+06 0.000E+00 e 0 CG2 5 HA 21 QG2 5 #VC 0.000 #W 0.75 1.00 1.00 0.22 0.00 0.00 -1.00 | 1.00 0.26 5 LOW_AMBIG -1.00 #d 4.39468\r\n1683c1683\r\n< CG2 5 HA 24 QG2 5 #VC 1.000 #W 0.34 1.00 1.00 0.65 4.70 47.97 -1.00 \r\n---\r\n> CG2 5 HA 24 QG2 5 #VC 1.000 #W 0.34 1.00 1.00 0.62 4.78 48.61 -1.00 \r\n1686c1686\r\n< CG2 5 HB2 54 QG2 5 #VC 0.000 #W 0.34 1.00 1.00 0.08 0.00 0.00 -1.00 \r\n---\r\n> CG2 5 HB2 54 QG2 5 #VC 0.000 #W 0.34 1.00 1.00 0.14 0.00 0.00 -1.00 \r\n1695,1700c1695,1700\r\n< 132 20.071 2.600 0.772 1 U 5.749E+06 0.000E+00 e 0 CG2 3 QG 1 QG2 3 #VC 0.992 #W 0.31 1.00 1.00 0.97 0.82 0.82 -1.00 | 0.25 0.26 5 LOW_AMBIG -1.00 #d 4.55023 #eliminated: Network\r\n< CG2 3 HB3 6 QG2 3 #VC 0.008 #W 0.58 1.00 1.00 0.03 0.13 0.27 -1.00 \r\n< 133 20.087 5.218 0.769 1 U 5.481E+06 0.000E+00 e 0 CG2 3 HA 7 QG2 3 #VC 0.000 #W 0.98 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.45 0.38 5 LOW_AMBIG -1.00 #d 4.0915\r\n< CG2 3 HA 14 QG2 3 #VC 1.000 #W 0.98 1.00 1.00 0.99 0.46 3.38 -1.00 \r\n< 134 20.093 1.215 0.766 1 U 6.158E+07 0.000E+00 e 0 CG2 3 QG 13 QG2 3 #VC 0.003 #W 0.75 1.00 1.00 0.00 0.32 0.63 -1.00 | 0.35 0.29 5 LOW_AMBIG -1.00 #d 2.73452\r\n< CG2 3 HB3 15 QG2 3 #VC 0.997 #W 0.46 1.00 1.00 0.99 0.77 2.09 -1.00 \r\n---\r\n> 132 20.071 2.600 0.772 1 U 5.749E+06 0.000E+00 e 0 CG2 3 QG 1 QG2 3 #VC 0.995 #W 0.31 1.00 1.00 0.98 0.82 0.82 -1.00 | 0.25 0.26 5 LOW_AMBIG -1.00 #d 4.7979 #eliminated: Network\r\n> CG2 3 HB3 6 QG2 3 #VC 0.005 #W 0.58 1.00 1.00 0.02 0.13 0.26 -1.00 \r\n> 133 20.087 5.218 0.769 1 U 5.481E+06 0.000E+00 e 0 CG2 3 HA 7 QG2 3 #VC 0.000 #W 0.98 1.00 1.00 0.01 0.00 0.00 -1.00 | 0.44 0.38 5 LOW_AMBIG -1.00 #d 4.31191\r\n> CG2 3 HA 14 QG2 3 #VC 1.000 #W 0.98 1.00 1.00 0.99 0.45 3.36 -1.00 \r\n> 134 20.093 1.215 0.766 1 U 6.158E+07 0.000E+00 e 0 CG2 3 QG 13 QG2 3 #VC 0.009 #W 0.75 1.00 1.00 0.01 0.32 0.63 -1.00 | 0.34 0.29 5 LOW_AMBIG -1.00 #d 2.88337\r\n> CG2 3 HB3 15 QG2 3 #VC 0.991 #W 0.46 1.00 1.00 0.98 0.75 2.07 -1.00 \r\n1704c1704\r\n< 135 20.096 8.195 0.766 1 U 8.742E+06 0.000E+00 e 0 CG2 3 H 17 QG2 3 #VC 1.000 #W 0.97 1.00 1.00 1.00 3.98 22.73 -1.00 | 3.84 0.43 5 LOW_AMBIG -1.00 #d 3.78522\r\n---\r\n> 135 20.096 8.195 0.766 1 U 8.742E+06 0.000E+00 e 0 CG2 3 H 17 QG2 3 #VC 1.000 #W 0.97 1.00 1.00 1.00 3.98 22.72 -1.00 | 3.84 0.43 5 LOW_AMBIG -1.00 #d 3.98912\r\n1707c1707\r\n< 137 20.117 4.815 0.762 1 U 4.162E+07 0.000E+00 e 0 CG2 3 HA 2 QG2 3 #VC 1.000 #W 0.74 1.00 1.00 1.00 3.84 6.69 -1.00 | 2.86 0.38 5 LOW_AMBIG -1.00 #d 2.91838\r\n---\r\n> 137 20.117 4.815 0.762 1 U 4.162E+07 0.000E+00 e 0 CG2 3 HA 2 QG2 3 #VC 1.000 #W 0.74 1.00 1.00 1.00 3.84 6.69 -1.00 | 2.86 0.38 5 LOW_AMBIG -1.00 #d 3.07559\r\n1710,1713c1710,1713\r\n< 138 20.123 9.289 0.764 1 U 8.075E+07 0.000E+00 e 0 CG2 3 H 3 QG2 3 #VC 1.000 #W 0.84 1.00 10.00 1.00 5.38 30.71 -1.00 | 16.69 0.50 4 MED_UNAMBIG -1.00 #d 2.61326\r\n< CG2 3 H 20 QG2 3 #VC 0.000 #W 0.62 1.27 1.00 0.00 1.26 2.88 -1.00 \r\n< 139 20.126 7.966 0.766 1 U 3.063E+07 0.000E+00 e 0 CG2 3 H 4 QG2 3 #VC 0.772 #W 0.76 1.00 1.00 0.21 3.98 3.98 -1.00 | 0.81 0.37 5 LOW_AMBIG -1.00 #d 3.07139\r\n< CG2 3 H 19 QG2 3 #VC 0.228 #W 0.19 1.00 1.00 0.79 1.21 2.13 -1.00 \r\n---\r\n> 138 20.123 9.289 0.764 1 U 8.075E+07 0.000E+00 e 0 CG2 3 H 3 QG2 3 #VC 1.000 #W 0.84 1.00 10.00 1.00 5.38 30.72 -1.00 | 16.69 0.50 4 MED_UNAMBIG -1.00 #d 2.75403\r\n> CG2 3 H 20 QG2 3 #VC 0.000 #W 0.62 1.24 1.00 0.00 1.25 2.85 -1.00 \r\n> 139 20.126 7.966 0.766 1 U 3.063E+07 0.000E+00 e 0 CG2 3 H 4 QG2 3 #VC 0.778 #W 0.76 1.00 1.00 0.21 3.98 3.98 -1.00 | 0.80 0.37 5 LOW_AMBIG -1.00 #d 3.23684\r\n> CG2 3 H 19 QG2 3 #VC 0.222 #W 0.19 1.00 1.00 0.79 1.17 2.09 -1.00 \r\n1715c1715\r\n< 140 20.127 1.502 0.764 1 U 7.775E+07 0.000E+00 e 0 CG2 3 QG2 7 QG2 3 #VC 0.000 #W 0.89 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.28 0.25 5 LOW_AMBIG -1.00 #d 2.63007\r\n---\r\n> 140 20.127 1.502 0.764 1 U 7.775E+07 0.000E+00 e 0 CG2 3 QG2 7 QG2 3 #VC 0.000 #W 0.89 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.25 0.25 5 LOW_AMBIG -1.00 #d 2.77166\r\n1718,1721c1718,1721\r\n< CG2 3 HB3 14 QG2 3 #VC 0.016 #W 0.36 1.00 1.00 0.01 1.46 3.38 -1.00 \r\n< CG2 3 HG2 14 QG2 3 #VC 0.028 #W 0.96 1.00 1.00 0.01 1.46 3.38 -1.00 \r\n< CG2 3 HG 15 QG2 3 #VC 0.207 #W 0.89 1.00 1.00 0.05 1.31 2.09 -1.00 \r\n< CG2 3 QB 19 QG2 3 #VC 0.749 #W 0.27 1.00 1.00 0.85 0.92 2.13 -1.00 \r\n---\r\n> CG2 3 HB3 14 QG2 3 #VC 0.044 #W 0.36 1.00 1.00 0.02 1.45 3.36 -1.00 \r\n> CG2 3 HG2 14 QG2 3 #VC 0.065 #W 0.96 1.00 1.00 0.01 1.45 3.36 -1.00 \r\n> CG2 3 HG 15 QG2 3 #VC 0.192 #W 0.89 1.00 1.00 0.04 1.31 2.07 -1.00 \r\n> CG2 3 QB 19 QG2 3 #VC 0.698 #W 0.27 1.00 1.00 0.72 0.91 2.09 -1.00 \r\n1727c1727\r\n< CG2 3 HB2 52 QG2 3 #VC 0.000 #W 0.16 1.00 1.00 0.08 0.00 0.00 -1.00 \r\n---\r\n> CG2 3 HB2 52 QG2 3 #VC 0.000 #W 0.16 1.00 1.00 0.20 0.00 0.00 -1.00 \r\n1730,1731c1730,1731\r\n< 141 20.145 8.780 0.765 1 U 3.956E+07 0.000E+00 e 0 CG2 3 H 5 QG2 3 #VC 0.584 #W 0.55 1.00 1.00 0.04 1.09 1.09 -1.00 | 0.04 0.31 5 LOW_AMBIG -1.00 #d 2.94318 #eliminated: DistViol 2 (2) violated by >2.23958A (1.5A) \r\n< CG2 3 H 6 QG2 3 #VC 0.017 #W 0.80 1.00 1.00 0.01 0.13 0.27 -1.00 \r\n---\r\n> 141 20.145 8.780 0.765 1 U 3.956E+07 0.000E+00 e 0 CG2 3 H 5 QG2 3 #VC 0.583 #W 0.55 1.00 1.00 0.04 1.09 1.09 -1.00 | 0.04 0.31 5 LOW_AMBIG -1.00 #d 3.10172 #eliminated: DistViol 2 (2) violated by >2.08103A (1.5A) \r\n> CG2 3 H 6 QG2 3 #VC 0.017 #W 0.80 1.00 1.00 0.01 0.13 0.26 -1.00 \r\n1735,1736c1735,1736\r\n< CG2 3 H 53 QG2 3 #VC 0.398 #W 0.55 1.00 1.00 0.09 0.28 0.28 -1.00 \r\n< CG2 3 H 54 QG2 3 #VC 0.000 #W 0.55 1.00 1.00 0.87 0.00 0.90 -1.00 \r\n---\r\n> CG2 3 H 53 QG2 3 #VC 0.400 #W 0.55 1.00 1.00 0.09 0.29 0.29 -1.00 \r\n> CG2 3 H 54 QG2 3 #VC 0.000 #W 0.55 1.00 1.00 0.87 0.00 0.91 -1.00 \r\n1738c1738\r\n< 142 20.161 3.886 0.765 1 U 5.862E+07 0.000E+00 e 0 CG2 3 HA 17 QG2 3 #VC 0.988 #W 0.81 1.00 1.00 0.95 3.98 22.73 -1.00 | 3.11 0.39 5 LOW_AMBIG -1.00 #d 2.75646\r\n---\r\n> 142 20.161 3.886 0.765 1 U 5.862E+07 0.000E+00 e 0 CG2 3 HA 17 QG2 3 #VC 0.998 #W 0.81 1.00 1.00 0.99 3.98 22.72 -1.00 | 3.22 0.39 5 LOW_AMBIG -1.00 #d 2.90495\r\n1744,1745c1744,1745\r\n< CG2 3 HB3 54 QG2 3 #VC 0.012 #W 0.81 1.00 1.00 0.05 0.90 0.90 -1.00 \r\n< 143 20.166 1.723 0.766 1 U 1.072E+08 0.000E+00 e 0 CG2 3 HB 3 QG2 3 #VC 1.000 #W 0.79 1.00 10.00 1.00 4.69 30.71 -1.00 | 15.89 0.50 4 MED_UNAMBIG -1.00 #d 2.49264\r\n---\r\n> CG2 3 HB3 54 QG2 3 #VC 0.002 #W 0.81 1.00 1.00 0.01 0.91 0.91 -1.00 \r\n> 143 20.166 1.723 0.766 1 U 1.072E+08 0.000E+00 e 0 CG2 3 HB 3 QG2 3 #VC 1.000 #W 0.79 1.00 10.00 1.00 4.69 30.72 -1.00 | 15.89 0.50 4 MED_UNAMBIG -1.00 #d 2.62692\r\n1752c1752\r\n< 144 20.194 4.308 0.766 1 U 4.584E+07 0.000E+00 e 0 CG2 3 HA 3 QG2 3 #VC 1.000 #W 0.43 1.00 10.00 1.00 5.29 30.71 -1.00 | 8.57 0.40 5 LOW_AMBIG -1.00 #d 2.87179\r\n---\r\n> 144 20.194 4.308 0.766 1 U 4.584E+07 0.000E+00 e 0 CG2 3 HA 3 QG2 3 #VC 1.000 #W 0.43 1.00 10.00 1.00 5.29 30.72 -1.00 | 8.57 0.40 5 LOW_AMBIG -1.00 #d 3.02648\r\n1756,1759c1756,1759\r\n< 145 20.197 2.271 0.767 1 U 1.867E+07 0.000E+00 e 0 CG2 3 QG 8 QG2 3 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.37 0.36 5 LOW_AMBIG -1.00 #d 3.7399\r\n< CG2 3 HB2 16 QG2 3 #VC 0.007 #W 0.22 1.00 1.00 0.04 2.04 2.04 -1.00 \r\n< CG2 3 QG 17 QG2 3 #VC 0.993 #W 0.62 1.00 1.00 0.95 3.98 22.73 -1.00 \r\n< CG2 3 HB3 56 QG2 3 #VC 0.000 #W 0.62 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n---\r\n> 145 20.197 2.271 0.767 1 U 1.867E+07 0.000E+00 e 0 CG2 3 QG 8 QG2 3 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.34 0.36 5 LOW_AMBIG -1.00 #d 3.93791\r\n> CG2 3 HB2 16 QG2 3 #VC 0.012 #W 0.22 1.00 1.00 0.06 2.03 2.03 -1.00 \r\n> CG2 3 QG 17 QG2 3 #VC 0.988 #W 0.62 1.00 1.00 0.93 3.99 22.72 -1.00 \r\n> CG2 3 HB3 56 QG2 3 #VC 0.000 #W 0.62 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n1766c1766\r\n< 147 20.780 4.752 0.707 1 U 1.483E+08 0.000E+00 e 0 CG1 41 HA 5 QG1 41 #VC 0.000 #W 0.90 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.01 0.49 4 MED_UNAMBIG -1.00 #d 2.3614\r\n---\r\n> 147 20.780 4.752 0.707 1 U 1.483E+08 0.000E+00 e 0 CG1 41 HA 5 QG1 41 #VC 0.000 #W 0.90 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.01 0.49 4 MED_UNAMBIG -1.00 #d 2.4886\r\n1779c1779\r\n< 4 118.131 8.234 6.752 1 U 8.080E+04 0.000E+00 e 0 CE 26 H 26 QE 26 #VC 1.000 #W 0.34 1.00 10.00 0.72 6.23 94.89 -1.00 | 4.86 0.37 5 LOW_AMBIG -1.00 #d 2.8806 #eliminated: DistViol 2 (2) violated by >1.88945A (1.5A) \r\n---\r\n> 4 118.131 8.234 6.752 1 U 8.080E+04 0.000E+00 e 0 CE 26 H 26 QE 26 #VC 1.000 #W 0.34 1.00 10.00 0.72 6.23 94.51 -1.00 | 4.86 0.37 5 LOW_AMBIG -1.00 #d 2.85909 #eliminated: DistViol 2 (2) violated by >1.91096A (1.5A) \r\n1782,1783c1782,1783\r\n< 5 118.138 7.114 6.751 1 U 2.683E+06 0.000E+00 e 0 CE 26 HZ 24 QE 26 #VC 0.000 #W 0.81 1.00 1.00 0.00 0.52 0.52 -1.00 | 16.18 0.81 0 HI_UNAMBIG -1.00 #d 1.80352\r\n< CE 26 QD 26 QE 26 #VC 1.000 #W 0.81 20.00 10.00 1.00 6.01 94.89 -1.00 \r\n---\r\n> 5 118.138 7.114 6.751 1 U 2.683E+06 0.000E+00 e 0 CE 26 HZ 24 QE 26 #VC 0.000 #W 0.81 1.00 1.00 0.00 0.52 0.52 -1.00 | 16.18 0.81 0 HI_UNAMBIG -1.00 #d 1.79005\r\n> CE 26 QD 26 QE 26 #VC 1.000 #W 0.81 20.00 10.00 1.00 6.01 94.51 -1.00 \r\n1785,1789c1785,1789\r\n< 6 118.153 1.312 6.752 1 U 2.174E+05 0.000E+00 e 0 CE 26 HG3 14 QE 26 #VC 0.000 #W 0.75 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.64 0.37 5 LOW_AMBIG -1.00 #d 2.44254 #eliminated: DistViol 2 (2) violated by >4.70457A (1.5A) \r\n< CE 26 QB 21 QE 26 #VC 0.903 #W 0.83 1.00 1.00 0.59 3.03 6.78 -1.00 \r\n< CE 26 HB3 28 QE 26 #VC 0.097 #W 0.34 1.00 1.00 0.39 1.21 3.66 -1.00 \r\n< CE 26 HG3 64 QE 26 #VC 0.000 #W 0.83 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< 7 118.169 1.617 6.757 1 U 7.061E+04 0.000E+00 e 0 CE 26 HB 12 QE 26 #VC 0.000 #W 0.66 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.31 0.31 5 LOW_AMBIG -1.00 #d 2.94605\r\n---\r\n> 6 118.153 1.312 6.752 1 U 2.174E+05 0.000E+00 e 0 CE 26 HG3 14 QE 26 #VC 0.000 #W 0.75 1.00 1.00 0.01 0.00 0.00 -1.00 | 2.05 0.38 5 LOW_AMBIG -1.00 #d 2.4243 #eliminated: DistViol 2 (2) violated by >4.97542A (1.5A) \r\n> CE 26 QB 21 QE 26 #VC 0.987 #W 0.83 1.00 1.00 0.76 3.23 7.05 -1.00 \r\n> CE 26 HB3 28 QE 26 #VC 0.013 #W 0.34 1.00 1.00 0.20 0.40 2.28 -1.00 \r\n> CE 26 HG3 64 QE 26 #VC 0.000 #W 0.83 1.00 1.00 0.04 0.00 0.00 -1.00 \r\n> 7 118.169 1.617 6.757 1 U 7.061E+04 0.000E+00 e 0 CE 26 HB 12 QE 26 #VC 0.000 #W 0.66 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.24 0.31 5 LOW_AMBIG -1.00 #d 2.92406\r\n1792c1792\r\n< CE 26 QB 25 QE 26 #VC 1.000 #W 0.49 1.00 1.00 0.96 4.86 23.07 -1.00 \r\n---\r\n> CE 26 QB 25 QE 26 #VC 1.000 #W 0.49 1.00 1.00 0.96 4.73 22.53 -1.00 \r\n1797c1797\r\n< 8 118.218 0.765 6.762 1 U 5.126E+05 0.000E+00 e 0 CE 26 QG1 3 QE 26 #VC 0.000 #W 0.45 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.06 0.25 5 LOW_AMBIG -1.00 #d 2.11717\r\n---\r\n> 8 118.218 0.765 6.762 1 U 5.126E+05 0.000E+00 e 0 CE 26 QG1 3 QE 26 #VC 0.000 #W 0.45 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.07 0.25 5 LOW_AMBIG -1.00 #d 2.10136\r\n1801c1801\r\n< CE 26 QD1 22 QE 26 #VC 1.000 #W 0.21 1.00 1.00 1.00 0.30 1.43 -1.00 \r\n---\r\n> CE 26 QD1 22 QE 26 #VC 1.000 #W 0.21 1.00 1.00 1.00 0.31 1.50 -1.00 \r\n1807c1807\r\n< 9 118.279 4.273 6.751 1 U 3.298E+04 0.000E+00 e 0 CE 26 HA 3 QE 26 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.20 0.50 4 MED_UNAMBIG -1.00 #d 3.34459\r\n---\r\n> 9 118.279 4.273 6.751 1 U 3.298E+04 0.000E+00 e 0 CE 26 HA 3 QE 26 #VC 0.000 #W 0.51 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.20 0.50 4 MED_UNAMBIG -1.00 #d 3.31962\r\n1809c1809\r\n< CE 26 HA 26 QE 26 #VC 1.000 #W 0.72 1.00 10.00 0.98 5.55 94.89 -1.00 \r\n---\r\n> CE 26 HA 26 QE 26 #VC 1.000 #W 0.72 1.00 10.00 0.98 5.55 94.51 -1.00 \r\n1812c1812\r\n< 10 118.404 1.978 6.796 1 U 6.232E+04 0.000E+00 e 0 CE 50 QE 4 QE 50 #VC 0.000 #W 0.53 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.23 0.36 5 LOW_AMBIG -1.00 #d 3.00802\r\n---\r\n> 10 118.404 1.978 6.796 1 U 6.232E+04 0.000E+00 e 0 CE 50 QE 4 QE 50 #VC 0.000 #W 0.53 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.21 0.36 5 LOW_AMBIG -1.00 #d 2.98556\r\n1815c1815\r\n< CE 50 HB 46 QE 50 #VC 1.000 #W 0.63 1.00 1.00 0.98 1.99 45.18 -1.00 \r\n---\r\n> CE 50 HB 46 QE 50 #VC 1.000 #W 0.63 1.00 1.00 0.98 1.97 45.14 -1.00 \r\n1818,1820c1818,1820\r\n< 12 118.445 7.762 6.806 1 U 9.262E+04 0.000E+00 e 0 CE 50 H 50 QE 50 #VC 0.520 #W 0.47 1.00 10.00 0.16 5.61 89.03 -1.00 | 2.94 0.21 5 LOW_AMBIG -1.00 #d 2.8158 #eliminated: DistViol 2 (2) violated by >1.92143A (1.5A) \r\n< CE 50 HD21 53 QE 50 #VC 0.480 #W 0.85 1.00 1.00 0.84 1.97 11.75 -1.00 \r\n< 13 118.453 0.353 6.804 1 U 2.477E+05 0.000E+00 e 0 CE 50 QG1 46 QE 50 #VC 1.000 #W 0.84 1.00 1.00 0.83 1.00 45.18 -1.00 | 0.69 0.37 5 LOW_AMBIG -1.00 #d 2.39\r\n---\r\n> 12 118.445 7.762 6.806 1 U 9.262E+04 0.000E+00 e 0 CE 50 H 50 QE 50 #VC 0.413 #W 0.47 1.00 10.00 0.11 5.63 89.21 -1.00 | 2.51 0.35 5 LOW_AMBIG -1.00 #d 2.79477\r\n> CE 50 HD21 53 QE 50 #VC 0.587 #W 0.85 1.00 1.00 0.89 1.94 11.86 -1.00 \r\n> 13 118.453 0.353 6.804 1 U 2.477E+05 0.000E+00 e 0 CE 50 QG1 46 QE 50 #VC 1.000 #W 0.84 1.00 1.00 0.83 1.00 45.14 -1.00 | 0.69 0.37 5 LOW_AMBIG -1.00 #d 2.37215\r\n1822c1822\r\n< 14 118.454 0.767 6.801 1 U 6.478E+05 0.000E+00 e 0 CE 50 QG1 3 QE 50 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.00 0.25 5 LOW_AMBIG -1.00 #d 2.03618\r\n---\r\n> 14 118.454 0.767 6.801 1 U 6.478E+05 0.000E+00 e 0 CE 50 QG1 3 QE 50 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.99 0.25 5 LOW_AMBIG -1.00 #d 2.02097\r\n1828,1830c1828,1830\r\n< CE 50 QD2 45 QE 50 #VC 0.000 #W 0.23 1.00 1.00 0.00 0.63 1.39 -1.00 \r\n< CE 50 QG1 51 QE 50 #VC 0.008 #W 0.16 1.00 1.00 0.01 4.69 24.09 -1.00 \r\n< CE 50 QD2 52 QE 50 #VC 0.992 #W 0.23 1.00 1.00 0.98 4.39 27.20 -1.00 \r\n---\r\n> CE 50 QD2 45 QE 50 #VC 0.000 #W 0.23 1.00 1.00 0.00 0.63 1.38 -1.00 \r\n> CE 50 QG1 51 QE 50 #VC 0.008 #W 0.16 1.00 1.00 0.01 4.73 24.20 -1.00 \r\n> CE 50 QD2 52 QE 50 #VC 0.992 #W 0.23 1.00 1.00 0.98 4.33 27.11 -1.00 \r\n1832c1832\r\n< 15 118.461 4.053 6.804 1 U 4.033E+05 0.000E+00 e 0 CE 50 HD3 8 QE 50 #VC 0.000 #W 0.65 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.28 0.46 3 MED_AMBIG -1.00 #d 2.20358\r\n---\r\n> 15 118.461 4.053 6.804 1 U 4.033E+05 0.000E+00 e 0 CE 50 HD3 8 QE 50 #VC 0.000 #W 0.65 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.23 0.45 3 MED_AMBIG -1.00 #d 2.18713\r\n1836,1838c1836,1838\r\n< CE 50 HA 50 QE 50 #VC 0.212 #W 0.65 1.00 10.00 0.07 5.84 89.03 -1.00 \r\n< CE 50 HA 52 QE 50 #VC 0.788 #W 0.87 1.00 1.00 0.93 4.18 27.20 -1.00 \r\n< 16 118.462 3.127 6.800 1 U 7.920E+04 0.000E+00 e 0 CE 50 HB2 6 QE 50 #VC 0.000 #W 0.92 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.31 0.50 4 MED_UNAMBIG -1.00 #d 2.89022 #eliminated: DistViol 2 (2) violated by >1.50669A (1.5A) \r\n---\r\n> CE 50 HA 50 QE 50 #VC 0.215 #W 0.65 1.00 10.00 0.07 5.87 89.21 -1.00 \r\n> CE 50 HA 52 QE 50 #VC 0.785 #W 0.87 1.00 1.00 0.93 4.12 27.11 -1.00 \r\n> 16 118.462 3.127 6.800 1 U 7.920E+04 0.000E+00 e 0 CE 50 HB2 6 QE 50 #VC 0.000 #W 0.92 1.00 1.00 0.01 0.00 0.00 -1.00 | 18.23 0.50 4 MED_UNAMBIG -1.00 #d 2.86864 #eliminated: DistViol 2 (2) violated by >1.58413A (1.5A) \r\n1840c1840\r\n< CE 50 HB2 50 QE 50 #VC 1.000 #W 0.92 1.00 10.00 0.99 5.39 89.03 -1.00 \r\n---\r\n> CE 50 HB2 50 QE 50 #VC 1.000 #W 0.92 1.00 10.00 0.99 5.42 89.21 -1.00 \r\n1846c1846\r\n< 17 118.463 1.246 6.800 1 U 8.736E+04 0.000E+00 e 0 CE 50 QG 13 QE 50 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.68 0.37 5 LOW_AMBIG -1.00 #d 2.84337\r\n---\r\n> 17 118.463 1.246 6.800 1 U 8.736E+04 0.000E+00 e 0 CE 50 QG 13 QE 50 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.68 0.37 5 LOW_AMBIG -1.00 #d 2.82214\r\n1850,1851c1850,1851\r\n< 18 118.470 0.508 6.804 1 U 2.954E+05 0.000E+00 e 0 CE 50 QG2 41 QE 50 #VC 1.000 #W 0.95 1.00 1.00 1.00 2.00 4.00 -1.00 | 1.90 0.38 5 LOW_AMBIG -1.00 #d 2.32087\r\n< 19 118.471 1.567 6.799 1 U 7.156E+04 0.000E+00 e 0 CE 50 HG2 9 QE 50 #VC 0.000 #W 0.67 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.95 0.09 5 LOW_AMBIG -1.00 #d 2.93957\r\n---\r\n> 18 118.470 0.508 6.804 1 U 2.954E+05 0.000E+00 e 0 CE 50 QG2 41 QE 50 #VC 1.000 #W 0.95 1.00 1.00 1.00 2.00 4.00 -1.00 | 1.90 0.38 5 LOW_AMBIG -1.00 #d 2.30354\r\n> 19 118.471 1.567 6.799 1 U 7.156E+04 0.000E+00 e 0 CE 50 HG2 9 QE 50 #VC 0.000 #W 0.67 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.09 0.20 5 LOW_AMBIG -1.00 #d 2.91763\r\n1858,1860c1858,1860\r\n< CE 50 HB 51 QE 50 #VC 0.285 #W 0.49 1.00 1.00 0.24 4.68 24.09 -1.00 \r\n< CE 50 HB2 52 QE 50 #VC 0.300 #W 0.39 1.00 1.00 0.40 3.84 27.20 -1.00 \r\n< CE 50 HG 52 QE 50 #VC 0.415 #W 0.49 1.00 1.00 0.36 4.59 27.20 -1.00 \r\n---\r\n> CE 50 HB 51 QE 50 #VC 0.356 #W 0.49 1.00 1.00 0.32 4.66 24.20 -1.00 \r\n> CE 50 HB2 52 QE 50 #VC 0.138 #W 0.39 1.00 1.00 0.19 3.95 27.11 -1.00 \r\n> CE 50 HG 52 QE 50 #VC 0.506 #W 0.49 1.00 1.00 0.48 4.46 27.11 -1.00 \r\n1863c1863\r\n< 20 118.483 2.710 6.806 1 U 1.458E+05 0.000E+00 e 0 CE 50 HB3 23 QE 50 #VC 0.000 #W 0.60 1.00 1.00 0.01 0.00 0.00 -1.00 | 15.97 0.50 4 MED_UNAMBIG -1.00 #d 2.61078 #eliminated: DistViol 2 (2) violated by >1.7902A (1.5A) \r\n---\r\n> 20 118.483 2.710 6.806 1 U 1.458E+05 0.000E+00 e 0 CE 50 HB3 23 QE 50 #VC 0.000 #W 0.60 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.58 0.50 4 MED_UNAMBIG -1.00 #d 2.59128 #eliminated: DistViol 2 (2) violated by >1.65075A (1.5A) \r\n1867,1869c1867,1869\r\n< CE 50 HB3 50 QE 50 #VC 0.996 #W 0.87 1.00 10.00 0.92 5.39 89.03 -1.00 \r\n< CE 50 HB2 53 QE 50 #VC 0.004 #W 0.32 1.00 1.00 0.07 2.66 11.75 -1.00 \r\n< 21 118.488 8.802 6.803 1 U 1.739E+05 0.000E+00 e 0 CE 50 H 6 QE 50 #VC 0.000 #W 0.83 1.00 1.00 0.01 0.00 0.00 -1.00 | 3.13 0.39 5 LOW_AMBIG -1.00 #d 2.53514\r\n---\r\n> CE 50 HB3 50 QE 50 #VC 0.986 #W 0.87 1.00 10.00 0.77 5.42 89.21 -1.00 \r\n> CE 50 HB2 53 QE 50 #VC 0.014 #W 0.32 1.00 1.00 0.22 2.70 11.86 -1.00 \r\n> 21 118.488 8.802 6.803 1 U 1.739E+05 0.000E+00 e 0 CE 50 H 6 QE 50 #VC 0.000 #W 0.83 1.00 1.00 0.01 0.00 0.00 -1.00 | 3.17 0.39 5 LOW_AMBIG -1.00 #d 2.51621\r\n1874,1878c1874,1878\r\n< CE 50 H 53 QE 50 #VC 0.997 #W 0.99 1.00 1.00 0.97 3.26 11.75 -1.00 \r\n< CE 50 H 54 QE 50 #VC 0.002 #W 0.99 1.00 1.00 0.01 0.53 0.85 -1.00 \r\n< 22 118.538 7.616 6.804 1 U 5.350E+04 0.000E+00 e 0 CE 50 H 35 QE 50 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.65 0.37 5 LOW_AMBIG -1.00 #d 3.0855\r\n< CE 50 HD22 42 QE 50 #VC 0.054 #W 0.73 1.00 1.00 0.31 0.63 1.90 -1.00 \r\n< CE 50 H 51 QE 50 #VC 0.946 #W 0.68 1.00 1.00 0.69 5.40 24.09 -1.00 \r\n---\r\n> CE 50 H 53 QE 50 #VC 0.997 #W 0.99 1.00 1.00 0.97 3.30 11.86 -1.00 \r\n> CE 50 H 54 QE 50 #VC 0.002 #W 0.99 1.00 1.00 0.01 0.56 0.87 -1.00 \r\n> 22 118.538 7.616 6.804 1 U 5.350E+04 0.000E+00 e 0 CE 50 H 35 QE 50 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.89 0.38 5 LOW_AMBIG -1.00 #d 3.06246\r\n> CE 50 HD22 42 QE 50 #VC 0.038 #W 0.73 1.00 1.00 0.24 0.63 1.90 -1.00 \r\n> CE 50 H 51 QE 50 #VC 0.962 #W 0.68 1.00 1.00 0.76 5.43 24.20 -1.00 \r\n1880c1880\r\n< 24 119.798 8.878 7.138 1 U 4.971E+04 0.000E+00 e 0 N 11 H 7 H 11 #VC 0.250 #W 0.07 9.93 1.00 0.73 5.17 23.44 -1.00 | 3.88 0.70 2 HI_AMBIG -1.00 #d 2.78274\r\n---\r\n> 24 119.798 8.878 7.138 1 U 4.971E+04 0.000E+00 e 0 N 11 H 7 H 11 #VC 0.250 #W 0.07 9.92 1.00 0.73 5.14 23.04 -1.00 | 3.88 0.70 2 HI_AMBIG -1.00 #d 2.76196\r\n1885c1885\r\n< CD2 43 H 43 HD2 43 #VC 0.750 #W 0.55 20.00 10.00 0.27 5.92 81.42 -1.00 \r\n---\r\n> CD2 43 H 43 HD2 43 #VC 0.750 #W 0.55 20.00 10.00 0.27 5.91 81.33 -1.00 \r\n1888c1888\r\n< 25 119.881 3.697 7.137 1 U 9.127E+04 0.000E+00 e 0 N 11 HA3 10 H 11 #VC 0.036 #W 0.27 1.00 1.00 0.52 1.99 12.33 -1.00 | 7.90 0.50 4 MED_UNAMBIG -1.00 #d 2.51473\r\n---\r\n> 25 119.881 3.697 7.137 1 U 9.127E+04 0.000E+00 e 0 N 11 HA3 10 H 11 #VC 0.011 #W 0.27 1.00 1.00 0.24 1.97 11.50 -1.00 | 12.20 0.50 4 MED_UNAMBIG -1.00 #d 2.49596\r\n1893,1894c1893,1894\r\n< CD2 43 HB2 43 HD2 43 #VC 0.964 #W 0.79 1.00 10.00 0.48 4.72 81.42 -1.00 \r\n< 26 119.924 3.403 7.137 1 U 4.341E+04 0.000E+00 e 0 N 11 HA3 18 H 11 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.27 0.50 4 MED_UNAMBIG -1.00 #d 2.84631\r\n---\r\n> CD2 43 HB2 43 HD2 43 #VC 0.989 #W 0.79 1.00 10.00 0.76 4.72 81.33 -1.00 \r\n> 26 119.924 3.403 7.137 1 U 4.341E+04 0.000E+00 e 0 N 11 HA3 18 H 11 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.27 0.50 4 MED_UNAMBIG -1.00 #d 2.82505\r\n1899,1901c1899,1901\r\n< CD2 43 HB3 43 HD2 43 #VC 1.000 #W 0.91 1.00 10.00 1.00 4.72 81.42 -1.00 \r\n< 27 119.981 3.123 7.123 1 U 6.251E+04 0.000E+00 e 0 N 11 HB2 6 H 11 #VC 0.998 #W 0.06 1.00 1.00 0.97 2.24 2.24 -1.00 | 0.14 0.25 5 LOW_AMBIG -1.00 #d 2.67883 #eliminated: DistViol 2 (2) violated by >3.20248A (1.5A) \r\n< N 11 QD 14 H 11 #VC 0.002 #W 0.07 1.00 1.00 0.01 0.42 0.42 -1.00 \r\n---\r\n> CD2 43 HB3 43 HD2 43 #VC 1.000 #W 0.91 1.00 10.00 1.00 4.72 81.33 -1.00 \r\n> 27 119.981 3.123 7.123 1 U 6.251E+04 0.000E+00 e 0 N 11 HB2 6 H 11 #VC 0.993 #W 0.06 1.00 1.00 0.84 2.17 2.17 -1.00 | 0.12 0.25 5 LOW_AMBIG -1.00 #d 2.66014 #eliminated: DistViol 2 (2) violated by >4.72231A (1.5A) \r\n> N 11 QD 14 H 11 #VC 0.007 #W 0.07 1.00 1.00 0.03 0.46 0.46 -1.00 \r\n1908c1908\r\n< CD2 43 HB2 6 HD2 43 #VC 0.000 #W 0.67 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n---\r\n> CD2 43 HB2 6 HD2 43 #VC 0.000 #W 0.67 1.00 1.00 0.12 0.00 0.00 -1.00 \r\n1910c1910\r\n< CD2 43 HB2 50 HD2 43 #VC 0.000 #W 0.67 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n---\r\n> CD2 43 HB2 50 HD2 43 #VC 0.000 #W 0.67 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n1916c1916\r\n< 28 119.984 0.855 7.347 1 U 4.147E+04 0.000E+00 e 0 N 11 QD1 32 H 11 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.13 0.25 5 LOW_AMBIG -1.00 #d 2.86808 #eliminated: DistViol 2 (2) violated by >1.99676A (1.5A) \r\n---\r\n> 28 119.984 0.855 7.347 1 U 4.147E+04 0.000E+00 e 0 N 11 QD1 32 H 11 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.11 0.25 5 LOW_AMBIG -1.00 #d 2.84666 #eliminated: DistViol 2 (2) violated by >2.08904A (1.5A) \r\n1926,1928c1926,1928\r\n< N 36 QD2 32 H 36 #VC 0.000 #W 0.30 1.00 1.00 0.18 0.00 0.00 -1.00 \r\n< N 36 HG13 37 H 36 #VC 0.259 #W 0.14 1.00 1.00 0.07 3.39 24.17 -1.00 \r\n< N 36 QG2 37 H 36 #VC 0.738 #W 0.07 1.00 1.00 0.38 3.85 24.17 -1.00 \r\n---\r\n> N 36 QD2 32 H 36 #VC 0.000 #W 0.30 1.00 1.00 0.19 0.00 0.00 -1.00 \r\n> N 36 HG13 37 H 36 #VC 0.133 #W 0.14 1.00 1.00 0.03 3.46 24.23 -1.00 \r\n> N 36 QG2 37 H 36 #VC 0.864 #W 0.07 1.00 1.00 0.40 3.71 24.23 -1.00 \r\n1933c1933\r\n< N 36 QD1 66 H 36 #VC 0.000 #W 0.14 1.00 1.00 0.14 0.00 0.00 -1.00 \r\n---\r\n> N 36 QD1 66 H 36 #VC 0.000 #W 0.14 1.00 1.00 0.15 0.00 0.00 -1.00 \r\n1938c1938\r\n< CD2 43 QD1 45 HD2 43 #VC 0.003 #W 0.12 1.00 1.00 0.00 0.80 3.72 -1.00 \r\n---\r\n> CD2 43 QD1 45 HD2 43 #VC 0.003 #W 0.12 1.00 1.00 0.00 0.80 3.70 -1.00 \r\n1943,1944c1943,1944\r\n< 29 120.075 2.951 7.356 1 U 6.667E+04 0.000E+00 e 0 CD2 35 HB3 26 HD2 35 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.51 0.28 5 LOW_AMBIG -1.00 #d 2.64987\r\n< CD2 35 HB3 35 HD2 35 #VC 0.976 #W 0.29 1.00 10.00 0.59 4.80 19.20 -1.00 \r\n---\r\n> 29 120.075 2.951 7.356 1 U 6.667E+04 0.000E+00 e 0 CD2 35 HB3 26 HD2 35 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.57 0.35 5 LOW_AMBIG -1.00 #d 2.63037\r\n> CD2 35 HB3 35 HD2 35 #VC 0.990 #W 0.29 1.00 10.00 0.78 4.80 19.20 -1.00 \r\n1946,1947c1946,1947\r\n< N 36 HB3 26 H 36 #VC 0.000 #W 0.02 1.00 1.00 0.00 0.55 1.68 -1.00 \r\n< N 36 HB3 35 H 36 #VC 0.023 #W 0.06 1.00 1.00 0.39 3.21 3.21 -1.00 \r\n---\r\n> N 36 HB3 26 H 36 #VC 0.000 #W 0.02 1.00 1.00 0.00 0.43 1.67 -1.00 \r\n> N 36 HB3 35 H 36 #VC 0.009 #W 0.06 1.00 1.00 0.21 3.21 3.21 -1.00 \r\n1952c1952\r\n< 30 120.122 3.726 7.356 1 U 5.551E+04 0.000E+00 e 0 CD2 35 HA3 10 HD2 35 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 13.63 0.50 4 MED_UNAMBIG -1.00 #d 2.73203\r\n---\r\n> 30 120.122 3.726 7.356 1 U 5.551E+04 0.000E+00 e 0 CD2 35 HA3 10 HD2 35 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 | 14.34 0.50 4 MED_UNAMBIG -1.00 #d 2.71163\r\n1955c1955\r\n< CD2 35 HB2 35 HD2 35 #VC 1.000 #W 0.72 1.00 10.00 0.94 4.80 19.20 -1.00 \r\n---\r\n> CD2 35 HB2 35 HD2 35 #VC 1.000 #W 0.72 1.00 10.00 0.99 4.80 19.20 -1.00 \r\n1959,1965c1959,1965\r\n< CD2 35 HB3 62 HD2 35 #VC 0.000 #W 0.58 1.00 1.00 0.06 0.00 0.00 -1.00 \r\n< 32 130.011 6.960 7.227 1 U 2.492E+05 0.000E+00 e 0 CZ 24 QD 6 HZ 24 #VC 1.000 #W 0.30 1.00 1.00 1.00 0.32 0.63 -1.00 | 0.10 0.25 5 LOW_AMBIG -1.00 #d 2.38759 #eliminated: DistViol 2 (2) violated by >5.35916A (1.5A) \r\n< 34 130.222 1.503 7.114 1 U 8.324E+04 0.000E+00 e 0 CZ 24 QG2 7 HZ 24 #VC 0.999 #W 0.45 1.00 1.00 1.00 1.14 4.34 -1.00 | 0.51 0.29 5 LOW_AMBIG -1.00 #d 2.55391\r\n< CZ 24 HG12 12 HZ 24 #VC 0.000 #W 0.38 1.00 1.00 0.00 0.00 8.64 -1.00 \r\n< CZ 24 HD3 13 HZ 24 #VC 0.001 #W 0.33 1.00 1.00 0.00 0.36 20.60 -1.00 \r\n< CZ 24 HB3 14 HZ 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 0.00 4.59 -1.00 \r\n< CZ 24 HG2 14 HZ 24 #VC 0.000 #W 0.47 1.00 1.00 0.00 0.00 4.59 -1.00 \r\n---\r\n> CD2 35 HB3 62 HD2 35 #VC 0.000 #W 0.58 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 32 130.011 6.960 7.227 1 U 2.492E+05 0.000E+00 e 0 CZ 24 QD 6 HZ 24 #VC 1.000 #W 0.30 1.00 1.00 1.00 0.32 0.63 -1.00 | 0.10 0.25 5 LOW_AMBIG -1.00 #d 2.36977 #eliminated: DistViol 2 (2) violated by >5.37699A (1.5A) \r\n> 34 130.222 1.503 7.114 1 U 8.324E+04 0.000E+00 e 0 CZ 24 QG2 7 HZ 24 #VC 1.000 #W 0.45 1.00 1.00 1.00 1.20 4.47 -1.00 | 0.53 0.29 5 LOW_AMBIG -1.00 #d 2.53456\r\n> CZ 24 HG12 12 HZ 24 #VC 0.000 #W 0.38 1.00 1.00 0.00 0.00 7.81 -1.00 \r\n> CZ 24 HD3 13 HZ 24 #VC 0.000 #W 0.33 1.00 1.00 0.00 0.00 18.88 -1.00 \r\n> CZ 24 HB3 14 HZ 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 0.00 4.19 -1.00 \r\n> CZ 24 HG2 14 HZ 24 #VC 0.000 #W 0.47 1.00 1.00 0.00 0.00 4.19 -1.00 \r\n1969,1970c1969,1970\r\n< CZ 24 HB2 40 HZ 24 #VC 0.000 #W 0.33 1.00 1.00 0.00 0.00 1.95 -1.00 \r\n< CZ 24 HD2 40 HZ 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 0.00 1.95 -1.00 \r\n---\r\n> CZ 24 HB2 40 HZ 24 #VC 0.000 #W 0.33 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n> CZ 24 HD2 40 HZ 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n1976c1976\r\n< 35 131.145 0.248 7.055 1 U 7.087E+04 0.000E+00 e 0 CE 6 QG1 58 QE 6 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.31 -1.00 | 0.41 0.37 5 LOW_AMBIG -1.00 #d 2.94425\r\n---\r\n> 35 131.145 0.248 7.055 1 U 7.087E+04 0.000E+00 e 0 CE 6 QG1 58 QE 6 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.44 -1.00 | 0.41 0.37 5 LOW_AMBIG -1.00 #d 2.92226\r\n1979,1980c1979,1980\r\n< 36 131.153 1.227 7.056 1 U 6.229E+04 0.000E+00 e 0 CE 6 QG 13 QE 6 #VC 0.000 #W 0.18 1.00 1.00 0.00 2.14 6.28 -1.00 | 1.64 0.38 5 LOW_AMBIG -1.00 #d 3.37691\r\n< CE 6 HB3 15 QE 6 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.12 0.12 -1.00 \r\n---\r\n> 36 131.153 1.227 7.056 1 U 6.229E+04 0.000E+00 e 0 CE 6 QG 13 QE 6 #VC 0.000 #W 0.18 1.00 1.00 0.00 2.10 6.14 -1.00 | 1.38 0.37 5 LOW_AMBIG -1.00 #d 3.35175\r\n> CE 6 HB3 15 QE 6 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n1985c1985\r\n< CD 24 QG 13 QD 24 #VC 0.008 #W 0.10 1.00 1.00 0.05 2.70 20.60 -1.00 \r\n---\r\n> CD 24 QG 13 QD 24 #VC 0.011 #W 0.10 1.00 1.00 0.05 2.80 18.88 -1.00 \r\n1987,1988c1987,1988\r\n< CD 24 HB3 40 QD 24 #VC 0.000 #W 0.04 1.00 1.00 0.00 0.42 1.95 -1.00 \r\n< CD 24 HG2 40 QD 24 #VC 0.000 #W 0.02 1.00 1.00 0.00 0.32 1.95 -1.00 \r\n---\r\n> CD 24 HB3 40 QD 24 #VC 0.000 #W 0.04 1.00 1.00 0.00 0.43 1.13 -1.00 \r\n> CD 24 HG2 40 QD 24 #VC 0.000 #W 0.02 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n1991c1991\r\n< CE 24 QG 13 QE 24 #VC 0.991 #W 0.88 1.00 1.00 0.93 1.99 20.60 -1.00 \r\n---\r\n> CE 24 QG 13 QE 24 #VC 0.989 #W 0.88 1.00 1.00 0.93 1.67 18.88 -1.00 \r\n1993,1994c1993,1994\r\n< CE 24 HB3 40 QE 24 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.13 1.95 -1.00 \r\n< CE 24 HG2 40 QE 24 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.10 1.95 -1.00 \r\n---\r\n> CE 24 HB3 40 QE 24 #VC 0.000 #W 0.36 1.00 1.00 0.00 0.14 1.13 -1.00 \r\n> CE 24 HG2 40 QE 24 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n1997,2000c1997,2000\r\n< 37 131.169 0.430 7.053 1 U 6.709E+04 0.000E+00 e 0 CE 6 QD2 28 QE 6 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.22 0.35 5 LOW_AMBIG -1.00 #d 2.97127\r\n< CD 24 QD2 28 QD 24 #VC 0.052 #W 0.08 1.00 1.00 0.15 0.96 8.57 -1.00 \r\n< CE 24 QD2 28 QE 24 #VC 0.948 #W 0.58 1.00 1.00 0.85 0.42 8.57 -1.00 \r\n< 38 131.172 3.517 7.053 1 U 3.393E+04 0.000E+00 e 0 CE 6 HD3 16 QE 6 #VC 0.000 #W 0.10 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.98 0.26 5 LOW_AMBIG -1.00 #d 3.3288\r\n---\r\n> 37 131.169 0.430 7.053 1 U 6.709E+04 0.000E+00 e 0 CE 6 QD2 28 QE 6 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.23 0.35 5 LOW_AMBIG -1.00 #d 2.94908\r\n> CD 24 QD2 28 QD 24 #VC 0.049 #W 0.08 1.00 1.00 0.15 0.97 8.63 -1.00 \r\n> CE 24 QD2 28 QE 24 #VC 0.951 #W 0.58 1.00 1.00 0.85 0.44 8.63 -1.00 \r\n> 38 131.172 3.517 7.053 1 U 3.393E+04 0.000E+00 e 0 CE 6 HD3 16 QE 6 #VC 0.000 #W 0.10 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.26 0.27 5 LOW_AMBIG -1.00 #d 3.30394\r\n2003c2003\r\n< CD 24 HB2 24 QD 24 #VC 0.853 #W 0.13 1.00 10.00 0.97 6.53 154.85 -1.00 \r\n---\r\n> CD 24 HB2 24 QD 24 #VC 0.766 #W 0.13 1.00 10.00 0.96 6.56 155.73 -1.00 \r\n2005,2006c2005,2006\r\n< CE 24 HB2 24 QE 24 #VC 0.147 #W 0.95 1.00 10.00 0.02 6.06 154.85 -1.00 \r\n< 39 131.173 1.221 6.815 1 U 5.737E+04 0.000E+00 e 0 CD 24 QG 13 QD 24 #VC 0.110 #W 0.40 1.00 1.00 0.05 2.70 20.60 -1.00 | 0.53 0.25 5 LOW_AMBIG -1.00 #d 3.42338\r\n---\r\n> CE 24 HB2 24 QE 24 #VC 0.234 #W 0.95 1.00 10.00 0.04 6.02 155.73 -1.00 \r\n> 39 131.173 1.221 6.815 1 U 5.737E+04 0.000E+00 e 0 CD 24 QG 13 QD 24 #VC 0.132 #W 0.40 1.00 1.00 0.05 2.80 18.88 -1.00 | 0.46 0.25 5 LOW_AMBIG -1.00 #d 3.39787\r\n2008,2009c2008,2009\r\n< CD 24 HB3 40 QD 24 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.42 1.95 -1.00 \r\n< CD 24 HG2 40 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.32 1.95 -1.00 \r\n---\r\n> CD 24 HB3 40 QD 24 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.43 1.13 -1.00 \r\n> CD 24 HG2 40 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n2012c2012\r\n< CE 24 QG 13 QE 24 #VC 0.890 #W 0.26 1.00 1.00 0.93 1.99 20.60 -1.00 \r\n---\r\n> CE 24 QG 13 QE 24 #VC 0.867 #W 0.26 1.00 1.00 0.93 1.67 18.88 -1.00 \r\n2014,2015c2014,2015\r\n< CE 24 HB3 40 QE 24 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.13 1.95 -1.00 \r\n< CE 24 HG2 40 QE 24 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.10 1.95 -1.00 \r\n---\r\n> CE 24 HB3 40 QE 24 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.14 1.13 -1.00 \r\n> CE 24 HG2 40 QE 24 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n2018c2018\r\n< 40 131.184 1.541 7.052 1 U 1.261E+05 0.000E+00 e 0 CE 6 QG2 7 QE 6 #VC 0.001 #W 0.08 1.00 1.00 0.00 3.16 44.57 -1.00 | 0.33 0.11 5 LOW_AMBIG -1.00 #d 2.77234 #eliminated: MaxAssign\r\n---\r\n> 40 131.184 1.541 7.052 1 U 1.261E+05 0.000E+00 e 0 CE 6 QG2 7 QE 6 #VC 0.001 #W 0.08 1.00 1.00 0.00 3.16 44.60 -1.00 | 0.29 0.21 5 LOW_AMBIG -1.00 #d 2.75465 #eliminated: MaxAssign\r\n2020,2021c2020,2021\r\n< CE 6 QB 13 QE 6 #VC 0.000 #W 0.04 1.00 1.00 0.00 1.85 6.28 -1.00 \r\n< CE 6 HD3 13 QE 6 #VC 0.000 #W 0.16 1.00 1.00 0.00 1.53 6.28 -1.00 \r\n---\r\n> CE 6 QB 13 QE 6 #VC 0.000 #W 0.04 1.00 1.00 0.00 1.79 6.14 -1.00 \r\n> CE 6 HD3 13 QE 6 #VC 0.000 #W 0.16 1.00 1.00 0.00 1.48 6.14 -1.00 \r\n2024c2024\r\n< CE 6 HG 15 QE 6 #VC 0.000 #W 0.08 1.00 1.00 0.00 0.00 0.12 -1.00 \r\n---\r\n> CE 6 HG 15 QE 6 #VC 0.000 #W 0.08 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n2032c2032\r\n< CD 24 QG2 7 QD 24 #VC 0.004 #W 0.05 1.00 1.00 0.01 2.08 4.34 -1.00 \r\n---\r\n> CD 24 QG2 7 QD 24 #VC 0.005 #W 0.05 1.00 1.00 0.01 2.15 4.47 -1.00 \r\n2034,2037c2034,2037\r\n< CD 24 QB 13 QD 24 #VC 0.003 #W 0.02 1.00 1.00 0.03 1.37 20.60 -1.00 \r\n< CD 24 HD3 13 QD 24 #VC 0.001 #W 0.09 1.00 1.00 0.00 1.20 20.60 -1.00 \r\n< CD 24 HB2 14 QD 24 #VC 0.000 #W 0.05 1.00 1.00 0.00 0.27 4.59 -1.00 \r\n< CD 24 HB3 14 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.27 4.59 -1.00 \r\n---\r\n> CD 24 QB 13 QD 24 #VC 0.004 #W 0.02 1.00 1.00 0.03 1.39 18.88 -1.00 \r\n> CD 24 HD3 13 QD 24 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.91 18.88 -1.00 \r\n> CD 24 HB2 14 QD 24 #VC 0.000 #W 0.05 1.00 1.00 0.00 0.29 4.19 -1.00 \r\n> CD 24 HB3 14 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.29 4.19 -1.00 \r\n2040,2041c2040,2041\r\n< CD 24 HB2 40 QD 24 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.00 1.95 -1.00 \r\n< CD 24 HD2 40 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.00 1.95 -1.00 \r\n---\r\n> CD 24 HB2 40 QD 24 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n> CD 24 HD2 40 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n2046c2046\r\n< CE 24 QG2 7 QE 24 #VC 0.485 #W 0.30 1.00 1.00 0.49 1.12 4.34 -1.00 \r\n---\r\n> CE 24 QG2 7 QE 24 #VC 0.565 #W 0.30 1.00 1.00 0.49 1.12 4.47 -1.00 \r\n2048,2051c2048,2051\r\n< CE 24 QB 13 QE 24 #VC 0.378 #W 0.15 1.00 1.00 0.38 2.25 20.60 -1.00 \r\n< CE 24 HD3 13 QE 24 #VC 0.127 #W 0.57 1.00 1.00 0.03 2.43 20.60 -1.00 \r\n< CE 24 HB2 14 QE 24 #VC 0.000 #W 0.35 1.00 1.00 0.00 0.88 4.59 -1.00 \r\n< CE 24 HB3 14 QE 24 #VC 0.001 #W 0.85 1.00 1.00 0.00 0.88 4.59 -1.00 \r\n---\r\n> CE 24 QB 13 QE 24 #VC 0.389 #W 0.15 1.00 1.00 0.40 1.92 18.88 -1.00 \r\n> CE 24 HD3 13 QE 24 #VC 0.035 #W 0.57 1.00 1.00 0.01 2.40 18.88 -1.00 \r\n> CE 24 HB2 14 QE 24 #VC 0.000 #W 0.35 1.00 1.00 0.00 0.76 4.19 -1.00 \r\n> CE 24 HB3 14 QE 24 #VC 0.001 #W 0.85 1.00 1.00 0.00 0.76 4.19 -1.00 \r\n2054,2055c2054,2055\r\n< CE 24 HB2 40 QE 24 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 1.95 -1.00 \r\n< CE 24 HD2 40 QE 24 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 1.95 -1.00 \r\n---\r\n> CE 24 HB2 40 QE 24 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n> CE 24 HD2 40 QE 24 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 1.13 -1.00 \r\n2060c2060\r\n< 41 131.184 1.047 7.052 1 U 1.613E+05 0.000E+00 e 0 CE 6 QB 39 QE 6 #VC 0.000 #W 0.05 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.60 0.37 5 LOW_AMBIG -1.00 #d 2.56712\r\n---\r\n> 41 131.184 1.047 7.052 1 U 1.613E+05 0.000E+00 e 0 CE 6 QB 39 QE 6 #VC 0.000 #W 0.05 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.60 0.37 5 LOW_AMBIG -1.00 #d 2.54795\r\n2063c2063\r\n< CD 24 QG2 60 QD 24 #VC 0.158 #W 0.12 1.00 1.00 0.40 1.91 6.22 -1.00 \r\n---\r\n> CD 24 QG2 60 QD 24 #VC 0.158 #W 0.12 1.00 1.00 0.40 1.91 6.23 -1.00 \r\n2065,2066c2065,2066\r\n< CE 24 QG2 60 QE 24 #VC 0.842 #W 0.80 1.00 1.00 0.53 1.20 6.22 -1.00 \r\n< 42 131.196 2.814 7.051 1 U 3.702E+04 0.000E+00 e 0 CE 6 HB3 24 QE 6 #VC 0.000 #W 0.30 1.00 1.00 0.00 0.32 0.63 -1.00 | 3.99 0.31 5 LOW_AMBIG -1.00 #d 3.28084\r\n---\r\n> CE 24 QG2 60 QE 24 #VC 0.842 #W 0.80 1.00 1.00 0.53 1.20 6.23 -1.00 \r\n> 42 131.196 2.814 7.051 1 U 3.702E+04 0.000E+00 e 0 CE 6 HB3 24 QE 6 #VC 0.000 #W 0.30 1.00 1.00 0.00 0.32 0.63 -1.00 | 3.74 0.29 5 LOW_AMBIG -1.00 #d 3.25632\r\n2070,2071c2070,2071\r\n< CD 24 HB3 24 QD 24 #VC 0.809 #W 0.17 1.00 10.00 0.95 6.87 154.85 -1.00 \r\n< CD 24 HB3 36 QD 24 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.77 2.03 -1.00 \r\n---\r\n> CD 24 HB3 24 QD 24 #VC 0.883 #W 0.17 1.00 10.00 0.97 7.02 155.73 -1.00 \r\n> CD 24 HB3 36 QD 24 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.58 1.52 -1.00 \r\n2074,2075c2074,2075\r\n< CE 24 HB3 24 QE 24 #VC 0.191 #W 0.96 1.00 10.00 0.04 6.14 154.85 -1.00 \r\n< CE 24 HB3 36 QE 24 #VC 0.000 #W 0.98 1.00 1.00 0.00 0.24 2.03 -1.00 \r\n---\r\n> CE 24 HB3 24 QE 24 #VC 0.117 #W 0.96 1.00 10.00 0.02 6.23 155.73 -1.00 \r\n> CE 24 HB3 36 QE 24 #VC 0.000 #W 0.98 1.00 1.00 0.00 0.18 1.52 -1.00 \r\n2078,2080c2078,2080\r\n< 43 131.197 0.685 7.055 1 U 1.912E+05 0.000E+00 e 0 CE 6 QG2 5 QE 6 #VC 0.001 #W 0.15 1.00 1.00 0.00 3.32 10.98 -1.00 | 1.48 0.24 5 LOW_AMBIG -1.00 #d 2.49593 #eliminated: MaxAssign\r\n< CE 6 HG13 12 QE 6 #VC 0.358 #W 0.31 1.00 1.00 0.43 3.95 122.23 -1.00 \r\n< CE 6 QG2 12 QE 6 #VC 0.070 #W 0.24 9.41 1.00 0.02 6.20 122.23 -1.00 \r\n---\r\n> 43 131.197 0.685 7.055 1 U 1.912E+05 0.000E+00 e 0 CE 6 QG2 5 QE 6 #VC 0.001 #W 0.15 1.00 1.00 0.00 3.32 10.96 -1.00 | 1.59 0.41 5 LOW_AMBIG -1.00 #d 2.47744 #eliminated: MaxAssign\r\n> CE 6 HG13 12 QE 6 #VC 0.123 #W 0.31 1.00 1.00 0.15 4.10 120.33 -1.00 \r\n> CE 6 QG2 12 QE 6 #VC 0.099 #W 0.24 9.64 1.00 0.03 5.83 120.33 -1.00 \r\n2087,2091c2087,2091\r\n< CD 24 QG2 5 QD 24 #VC 0.074 #W 0.08 10.00 1.00 0.07 5.35 47.97 -1.00 \r\n< CD 24 HG13 12 QD 24 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.27 8.64 -1.00 \r\n< CD 24 QG2 12 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.27 8.64 -1.00 \r\n< CD 24 QD2 22 QD 24 #VC 0.000 #W 0.04 1.00 1.00 0.00 1.02 8.55 -1.00 \r\n< CD 24 QD1 28 QD 24 #VC 0.001 #W 0.04 1.00 1.00 0.04 1.19 8.57 -1.00 \r\n---\r\n> CD 24 QG2 5 QD 24 #VC 0.103 #W 0.08 10.00 1.00 0.10 5.43 48.61 -1.00 \r\n> CD 24 HG13 12 QD 24 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.29 7.81 -1.00 \r\n> CD 24 QG2 12 QD 24 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.29 7.81 -1.00 \r\n> CD 24 QD2 22 QD 24 #VC 0.000 #W 0.04 1.00 1.00 0.00 1.02 8.57 -1.00 \r\n> CD 24 QD1 28 QD 24 #VC 0.002 #W 0.04 1.00 1.00 0.06 1.20 8.63 -1.00 \r\n2094c2094\r\n< CD 24 QD1 52 QD 24 #VC 0.000 #W 0.08 1.00 1.00 0.14 0.00 0.00 -1.00 \r\n---\r\n> CD 24 QD1 52 QD 24 #VC 0.000 #W 0.08 1.00 1.00 0.20 0.00 0.00 -1.00 \r\n2096,2100c2096,2100\r\n< CE 24 QG2 5 QE 24 #VC 0.461 #W 0.46 10.00 1.00 0.07 4.57 47.97 -1.00 \r\n< CE 24 HG13 12 QE 24 #VC 0.000 #W 0.97 1.00 1.00 0.00 0.88 8.64 -1.00 \r\n< CE 24 QG2 12 QE 24 #VC 0.000 #W 0.75 1.00 1.00 0.00 0.88 8.64 -1.00 \r\n< CE 24 QD2 22 QE 24 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.60 8.55 -1.00 \r\n< CE 24 QD1 28 QE 24 #VC 0.035 #W 0.22 1.00 1.00 0.20 1.21 8.57 -1.00 \r\n---\r\n> CE 24 QG2 5 QE 24 #VC 0.623 #W 0.46 10.00 1.00 0.11 4.58 48.61 -1.00 \r\n> CE 24 HG13 12 QE 24 #VC 0.000 #W 0.97 1.00 1.00 0.00 0.76 7.81 -1.00 \r\n> CE 24 QG2 12 QE 24 #VC 0.001 #W 0.75 1.00 1.00 0.00 0.76 7.81 -1.00 \r\n> CE 24 QD2 22 QE 24 #VC 0.000 #W 0.22 1.00 1.00 0.00 0.60 8.57 -1.00 \r\n> CE 24 QD1 28 QE 24 #VC 0.049 #W 0.22 1.00 1.00 0.30 1.21 8.63 -1.00 \r\n2103c2103\r\n< CE 24 QD1 52 QE 24 #VC 0.000 #W 0.46 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n---\r\n> CE 24 QD1 52 QE 24 #VC 0.000 #W 0.46 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n2105,2106c2105,2106\r\n< 45 131.206 1.045 6.817 1 U 2.445E+05 0.000E+00 e 0 CD 24 QB 39 QD 24 #VC 0.000 #W 0.14 1.00 1.00 0.05 0.00 0.00 -1.00 | 0.51 0.30 5 LOW_AMBIG -1.00 #d 2.39518\r\n< CD 24 QG2 60 QD 24 #VC 0.721 #W 0.49 1.00 1.00 0.40 1.91 6.22 -1.00 \r\n---\r\n> 45 131.206 1.045 6.817 1 U 2.445E+05 0.000E+00 e 0 CD 24 QB 39 QD 24 #VC 0.000 #W 0.14 1.00 1.00 0.05 0.00 0.00 -1.00 | 0.51 0.30 5 LOW_AMBIG -1.00 #d 2.3773\r\n> CD 24 QG2 60 QD 24 #VC 0.721 #W 0.49 1.00 1.00 0.40 1.91 6.23 -1.00 \r\n2108,2109c2108,2109\r\n< CE 24 QG2 60 QE 24 #VC 0.279 #W 0.23 1.00 1.00 0.53 1.20 6.22 -1.00 \r\n< 46 131.208 0.383 6.818 1 U 7.243E+04 0.000E+00 e 0 CD 24 QG1 46 QD 24 #VC 0.000 #W 0.34 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.70 0.33 5 LOW_AMBIG -1.00 #d 2.93359\r\n---\r\n> CE 24 QG2 60 QE 24 #VC 0.279 #W 0.23 1.00 1.00 0.53 1.20 6.23 -1.00 \r\n> 46 131.208 0.383 6.818 1 U 7.243E+04 0.000E+00 e 0 CD 24 QG1 46 QD 24 #VC 0.000 #W 0.34 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.70 0.33 5 LOW_AMBIG -1.00 #d 2.91168\r\n2113c2113\r\n< 47 131.212 0.242 6.812 1 U 1.287E+05 0.000E+00 e 0 CD 24 QG1 58 QD 24 #VC 0.908 #W 0.63 1.00 1.00 0.77 1.81 15.81 -1.00 | 0.96 0.36 5 LOW_AMBIG -1.00 #d 2.66556\r\n---\r\n> 47 131.212 0.242 6.812 1 U 1.287E+05 0.000E+00 e 0 CD 24 QG1 58 QD 24 #VC 0.908 #W 0.63 1.00 1.00 0.77 1.81 15.81 -1.00 | 0.96 0.36 5 LOW_AMBIG -1.00 #d 2.64566\r\n2115,2119c2115,2119\r\n< 48 131.214 0.688 6.815 1 U 2.876E+05 0.000E+00 e 0 CD 24 QG2 5 QD 24 #VC 0.652 #W 0.26 10.00 1.00 0.13 5.35 47.97 -1.00 | 1.01 0.37 5 LOW_AMBIG -1.00 #d 2.33157\r\n< CD 24 HG13 12 QD 24 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.27 8.64 -1.00 \r\n< CD 24 QG2 12 QD 24 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.27 8.64 -1.00 \r\n< CD 24 QD2 22 QD 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 1.02 8.55 -1.00 \r\n< CD 24 QD1 28 QD 24 #VC 0.018 #W 0.19 1.00 1.00 0.08 1.19 8.57 -1.00 \r\n---\r\n> 48 131.214 0.688 6.815 1 U 2.876E+05 0.000E+00 e 0 CD 24 QG2 5 QD 24 #VC 0.652 #W 0.26 10.00 1.00 0.13 5.43 48.61 -1.00 | 1.01 0.37 5 LOW_AMBIG -1.00 #d 2.31413\r\n> CD 24 HG13 12 QD 24 #VC 0.000 #W 0.64 1.00 1.00 0.00 0.29 7.81 -1.00 \r\n> CD 24 QG2 12 QD 24 #VC 0.000 #W 0.46 1.00 1.00 0.00 0.29 7.81 -1.00 \r\n> CD 24 QD2 22 QD 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 1.02 8.57 -1.00 \r\n> CD 24 QD1 28 QD 24 #VC 0.018 #W 0.19 1.00 1.00 0.08 1.20 8.63 -1.00 \r\n2124,2128c2124,2128\r\n< CE 24 QG2 5 QE 24 #VC 0.295 #W 0.11 10.00 1.00 0.14 4.57 47.97 -1.00 \r\n< CE 24 HG13 12 QE 24 #VC 0.000 #W 0.27 1.00 1.00 0.00 0.88 8.64 -1.00 \r\n< CE 24 QG2 12 QE 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 0.88 8.64 -1.00 \r\n< CE 24 QD2 22 QE 24 #VC 0.000 #W 0.08 1.00 1.00 0.00 0.60 8.55 -1.00 \r\n< CE 24 QD1 28 QE 24 #VC 0.035 #W 0.08 1.00 1.00 0.36 1.21 8.57 -1.00 \r\n---\r\n> CE 24 QG2 5 QE 24 #VC 0.295 #W 0.11 10.00 1.00 0.14 4.58 48.61 -1.00 \r\n> CE 24 HG13 12 QE 24 #VC 0.000 #W 0.27 1.00 1.00 0.00 0.76 7.81 -1.00 \r\n> CE 24 QG2 12 QE 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 0.76 7.81 -1.00 \r\n> CE 24 QD2 22 QE 24 #VC 0.000 #W 0.08 1.00 1.00 0.00 0.60 8.57 -1.00 \r\n> CE 24 QD1 28 QE 24 #VC 0.035 #W 0.08 1.00 1.00 0.36 1.21 8.63 -1.00 \r\n2133,2134c2133,2134\r\n< 49 131.216 3.511 6.818 1 U 1.173E+05 0.000E+00 e 0 CD 24 HD3 16 QD 24 #VC 0.000 #W 0.40 1.00 1.00 0.00 0.00 0.00 -1.00 | 12.50 0.49 4 MED_UNAMBIG -1.00 #d 2.70709\r\n< CD 24 HB2 24 QD 24 #VC 0.990 #W 0.63 1.00 10.00 0.97 6.53 154.85 -1.00 \r\n---\r\n> 49 131.216 3.511 6.818 1 U 1.173E+05 0.000E+00 e 0 CD 24 HD3 16 QD 24 #VC 0.000 #W 0.40 1.00 1.00 0.00 0.00 0.00 -1.00 | 12.37 0.49 4 MED_UNAMBIG -1.00 #d 2.68687\r\n> CD 24 HB2 24 QD 24 #VC 0.982 #W 0.63 1.00 10.00 0.96 6.56 155.73 -1.00 \r\n2136,2138c2136,2138\r\n< CE 24 HB2 24 QE 24 #VC 0.010 #W 0.27 1.00 10.00 0.02 6.06 154.85 -1.00 \r\n< 50 131.220 2.815 6.806 1 U 2.355E+05 0.000E+00 e 0 CD 24 HB3 24 QD 24 #VC 0.985 #W 0.70 1.00 10.00 0.95 6.87 154.85 -1.00 | 13.56 0.50 4 MED_UNAMBIG -1.00 #d 2.41021\r\n< CD 24 HB3 36 QD 24 #VC 0.000 #W 0.70 1.00 1.00 0.00 0.77 2.03 -1.00 \r\n---\r\n> CE 24 HB2 24 QE 24 #VC 0.018 #W 0.27 1.00 10.00 0.04 6.02 155.73 -1.00 \r\n> 50 131.220 2.815 6.806 1 U 2.355E+05 0.000E+00 e 0 CD 24 HB3 24 QD 24 #VC 0.992 #W 0.70 1.00 10.00 0.97 7.02 155.73 -1.00 | 13.76 0.50 4 MED_UNAMBIG -1.00 #d 2.39221\r\n> CD 24 HB3 36 QD 24 #VC 0.000 #W 0.70 1.00 1.00 0.00 0.58 1.52 -1.00 \r\n2141,2142c2141,2142\r\n< CE 24 HB3 24 QE 24 #VC 0.015 #W 0.25 1.00 10.00 0.04 6.14 154.85 -1.00 \r\n< CE 24 HB3 36 QE 24 #VC 0.000 #W 0.25 1.00 1.00 0.00 0.24 2.03 -1.00 \r\n---\r\n> CE 24 HB3 24 QE 24 #VC 0.008 #W 0.25 1.00 10.00 0.02 6.23 155.73 -1.00 \r\n> CE 24 HB3 36 QE 24 #VC 0.000 #W 0.25 1.00 1.00 0.00 0.18 1.52 -1.00 \r\n2145,2148c2145,2148\r\n< 52 131.224 8.376 6.813 1 U 8.759E+04 0.000E+00 e 0 CD 24 H 10 QD 24 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.85 0.46 3 MED_AMBIG -1.00 #d 2.84239\r\n< CD 24 H 14 QD 24 #VC 0.000 #W 0.15 1.00 1.00 0.02 0.27 4.59 -1.00 \r\n< CD 24 H 24 QD 24 #VC 0.665 #W 0.59 1.00 10.00 0.28 7.11 154.85 -1.00 \r\n< CD 24 H 25 QD 24 #VC 0.306 #W 0.54 1.00 1.00 0.57 4.76 38.26 -1.00 \r\n---\r\n> 52 131.224 8.376 6.813 1 U 8.759E+04 0.000E+00 e 0 CD 24 H 10 QD 24 #VC 0.000 #W 0.18 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.85 0.46 3 MED_AMBIG -1.00 #d 2.82115\r\n> CD 24 H 14 QD 24 #VC 0.000 #W 0.15 1.00 1.00 0.02 0.29 4.19 -1.00 \r\n> CD 24 H 24 QD 24 #VC 0.665 #W 0.59 1.00 10.00 0.28 7.10 155.73 -1.00 \r\n> CD 24 H 25 QD 24 #VC 0.306 #W 0.54 1.00 1.00 0.57 4.76 39.28 -1.00 \r\n2153,2155c2153,2155\r\n< CE 24 H 14 QE 24 #VC 0.000 #W 0.06 1.00 1.00 0.04 0.88 4.59 -1.00 \r\n< CE 24 H 24 QE 24 #VC 0.022 #W 0.22 1.00 10.00 0.02 5.92 154.85 -1.00 \r\n< CE 24 H 25 QE 24 #VC 0.006 #W 0.20 1.00 1.00 0.04 3.45 38.26 -1.00 \r\n---\r\n> CE 24 H 14 QE 24 #VC 0.000 #W 0.06 1.00 1.00 0.04 0.76 4.19 -1.00 \r\n> CE 24 H 24 QE 24 #VC 0.022 #W 0.22 1.00 10.00 0.02 5.92 155.73 -1.00 \r\n> CE 24 H 25 QE 24 #VC 0.006 #W 0.20 1.00 1.00 0.04 3.45 39.28 -1.00 \r\n2159c2159\r\n< 53 131.225 0.753 6.817 1 U 2.964E+05 0.000E+00 e 0 CD 24 QG1 3 QD 24 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.22 0.32 5 LOW_AMBIG -1.00 #d 2.31971\r\n---\r\n> 53 131.225 0.753 6.817 1 U 2.964E+05 0.000E+00 e 0 CD 24 QG1 3 QD 24 #VC 0.000 #W 0.14 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.22 0.32 5 LOW_AMBIG -1.00 #d 2.30239\r\n2161c2161\r\n< CD 24 QG1 5 QD 24 #VC 0.629 #W 0.53 1.00 1.00 0.15 1.78 47.97 -1.00 \r\n---\r\n> CD 24 QG1 5 QD 24 #VC 0.626 #W 0.53 1.00 1.00 0.15 1.79 48.61 -1.00 \r\n2163,2164c2163,2164\r\n< CD 24 QD2 22 QD 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 1.02 8.55 -1.00 \r\n< CD 24 QD1 28 QD 24 #VC 0.075 #W 0.19 1.00 1.00 0.07 1.19 8.57 -1.00 \r\n---\r\n> CD 24 QD2 22 QD 24 #VC 0.000 #W 0.19 1.00 1.00 0.00 1.02 8.57 -1.00 \r\n> CD 24 QD1 28 QD 24 #VC 0.075 #W 0.19 1.00 1.00 0.07 1.20 8.63 -1.00 \r\n2170c2170\r\n< CE 24 QG1 5 QE 24 #VC 0.222 #W 0.20 1.00 1.00 0.11 2.12 47.97 -1.00 \r\n---\r\n> CE 24 QG1 5 QE 24 #VC 0.225 #W 0.20 1.00 1.00 0.11 2.18 48.61 -1.00 \r\n2172,2173c2172,2173\r\n< CE 24 QD2 22 QE 24 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.60 8.55 -1.00 \r\n< CE 24 QD1 28 QE 24 #VC 0.074 #W 0.07 1.00 1.00 0.18 1.21 8.57 -1.00 \r\n---\r\n> CE 24 QD2 22 QE 24 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.60 8.57 -1.00 \r\n> CE 24 QD1 28 QE 24 #VC 0.073 #W 0.07 1.00 1.00 0.18 1.21 8.63 -1.00 \r\n2177,2179c2177,2179\r\n< 55 131.227 3.979 6.816 1 U 7.441E+04 0.000E+00 e 0 CD 24 HA 21 QD 24 #VC 0.000 #W 0.23 1.00 1.00 0.04 0.00 10.30 -1.00 | 12.33 0.49 4 MED_UNAMBIG -1.00 #d 2.92057\r\n< CD 24 HA 22 QD 24 #VC 0.000 #W 0.44 1.00 1.00 0.00 1.58 8.55 -1.00 \r\n< CD 24 HA 24 QD 24 #VC 0.992 #W 0.66 1.00 10.00 0.93 7.27 154.85 -1.00 \r\n---\r\n> 55 131.227 3.979 6.816 1 U 7.441E+04 0.000E+00 e 0 CD 24 HA 21 QD 24 #VC 0.000 #W 0.23 1.00 1.00 0.04 0.00 10.31 -1.00 | 12.33 0.49 4 MED_UNAMBIG -1.00 #d 2.89876\r\n> CD 24 HA 22 QD 24 #VC 0.000 #W 0.44 1.00 1.00 0.00 1.58 8.57 -1.00 \r\n> CD 24 HA 24 QD 24 #VC 0.992 #W 0.66 1.00 10.00 0.93 7.26 155.73 -1.00 \r\n2182,2184c2182,2184\r\n< CE 24 HA 21 QE 24 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.00 10.30 -1.00 \r\n< CE 24 HA 22 QE 24 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.92 8.55 -1.00 \r\n< CE 24 HA 24 QE 24 #VC 0.008 #W 0.25 1.00 10.00 0.02 5.92 154.85 -1.00 \r\n---\r\n> CE 24 HA 21 QE 24 #VC 0.000 #W 0.09 1.00 1.00 0.00 0.00 10.31 -1.00 \r\n> CE 24 HA 22 QE 24 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.92 8.57 -1.00 \r\n> CE 24 HA 24 QE 24 #VC 0.008 #W 0.25 1.00 10.00 0.02 5.92 155.73 -1.00 \r\n2187,2189c2187,2189\r\n< 56 131.229 3.778 6.816 1 U 5.199E+04 0.000E+00 e 0 CD 24 HD2 16 QD 24 #VC 0.000 #W 0.29 1.00 1.00 0.02 0.00 0.00 -1.00 | 1.87 0.37 5 LOW_AMBIG -1.00 #d 3.10026\r\n< CD 24 HA 25 QD 24 #VC 0.925 #W 0.65 1.00 1.00 0.72 3.67 38.26 -1.00 \r\n< CD 24 HB3 30 QD 24 #VC 0.000 #W 0.52 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n---\r\n> 56 131.229 3.778 6.816 1 U 5.199E+04 0.000E+00 e 0 CD 24 HD2 16 QD 24 #VC 0.000 #W 0.29 1.00 1.00 0.05 0.00 0.00 -1.00 | 1.79 0.37 5 LOW_AMBIG -1.00 #d 3.07711\r\n> CD 24 HA 25 QD 24 #VC 0.926 #W 0.65 1.00 1.00 0.70 3.67 39.28 -1.00 \r\n> CD 24 HB3 30 QD 24 #VC 0.000 #W 0.52 1.00 1.00 0.03 0.00 0.00 -1.00 \r\n2193,2194c2193,2194\r\n< CE 24 HD2 16 QE 24 #VC 0.000 #W 0.11 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n< CE 24 HA 25 QE 24 #VC 0.075 #W 0.24 1.00 1.00 0.19 3.18 38.26 -1.00 \r\n---\r\n> CE 24 HD2 16 QE 24 #VC 0.000 #W 0.11 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n> CE 24 HA 25 QE 24 #VC 0.074 #W 0.24 1.00 1.00 0.18 3.18 39.28 -1.00 \r\n2199,2201c2199,2201\r\n< 57 131.232 0.818 7.061 1 U 1.485E+05 0.000E+00 e 0 CE 6 QG1 3 QE 6 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.00 0.27 -1.00 | 1.96 0.40 5 LOW_AMBIG -1.00 #d 2.60278 #eliminated: MaxAssign\r\n< CE 6 QD1 12 QE 6 #VC 0.942 #W 0.42 9.63 1.00 0.22 8.76 122.23 -1.00 \r\n< CE 6 QD1 15 QE 6 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.00 0.12 -1.00 \r\n---\r\n> 57 131.232 0.818 7.061 1 U 1.485E+05 0.000E+00 e 0 CE 6 QG1 3 QE 6 #VC 0.000 #W 0.17 1.00 1.00 0.00 0.00 0.26 -1.00 | 1.96 0.40 5 LOW_AMBIG -1.00 #d 2.58334 #eliminated: MaxAssign\r\n> CE 6 QD1 12 QE 6 #VC 0.942 #W 0.42 9.63 1.00 0.22 8.55 120.33 -1.00 \r\n> CE 6 QD1 15 QE 6 #VC 0.000 #W 0.07 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n2208c2208\r\n< CE 6 HB 58 QE 6 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.00 0.31 -1.00 \r\n---\r\n> CE 6 HB 58 QE 6 #VC 0.000 #W 0.13 1.00 1.00 0.00 0.00 0.44 -1.00 \r\n2211c2211\r\n< CD 24 QD1 12 QD 24 #VC 0.000 #W 0.20 1.00 1.00 0.00 0.27 8.64 -1.00 \r\n---\r\n> CD 24 QD1 12 QD 24 #VC 0.000 #W 0.20 1.00 1.00 0.00 0.29 7.81 -1.00 \r\n2213c2213\r\n< CD 24 QD1 22 QD 24 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.40 8.55 -1.00 \r\n---\r\n> CD 24 QD1 22 QD 24 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.40 8.57 -1.00 \r\n2222c2222\r\n< CE 24 QD1 12 QE 24 #VC 0.000 #W 0.87 1.00 1.00 0.00 0.88 8.64 -1.00 \r\n---\r\n> CE 24 QD1 12 QE 24 #VC 0.000 #W 0.87 1.00 1.00 0.00 0.76 7.81 -1.00 \r\n2224c2224\r\n< CE 24 QD1 22 QE 24 #VC 0.000 #W 0.63 1.00 1.00 0.00 0.40 8.55 -1.00 \r\n---\r\n> CE 24 QD1 22 QE 24 #VC 0.000 #W 0.63 1.00 1.00 0.00 0.40 8.57 -1.00 \r\n2232,2235c2232,2235\r\n< 58 131.245 1.575 6.816 1 U 1.176E+05 0.000E+00 e 0 CD 24 HG2 9 QD 24 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.64 0.25 5 LOW_AMBIG -1.00 #d 3.03769\r\n< CD 24 HB 12 QD 24 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.27 8.64 -1.00 \r\n< CD 24 QB 13 QD 24 #VC 0.239 #W 0.83 1.00 1.00 0.13 1.37 20.60 -1.00 \r\n< CD 24 HB2 14 QD 24 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.27 4.59 -1.00 \r\n---\r\n> 58 131.245 1.575 6.816 1 U 1.176E+05 0.000E+00 e 0 CD 24 HG2 9 QD 24 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.57 0.25 5 LOW_AMBIG -1.00 #d 3.01513\r\n> CD 24 HB 12 QD 24 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.29 7.81 -1.00 \r\n> CD 24 QB 13 QD 24 #VC 0.271 #W 0.83 1.00 1.00 0.13 1.39 18.88 -1.00 \r\n> CD 24 HB2 14 QD 24 #VC 0.000 #W 0.83 1.00 1.00 0.00 0.29 4.19 -1.00 \r\n2242,2244c2242,2244\r\n< CE 24 HB 12 QE 24 #VC 0.000 #W 0.12 1.00 1.00 0.00 0.88 8.64 -1.00 \r\n< CE 24 QB 13 QE 24 #VC 0.760 #W 0.26 1.00 1.00 0.83 2.25 20.60 -1.00 \r\n< CE 24 HB2 14 QE 24 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.88 4.59 -1.00 \r\n---\r\n> CE 24 HB 12 QE 24 #VC 0.000 #W 0.12 1.00 1.00 0.00 0.76 7.81 -1.00 \r\n> CE 24 QB 13 QE 24 #VC 0.728 #W 0.26 1.00 1.00 0.84 1.92 18.88 -1.00 \r\n> CE 24 HB2 14 QE 24 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.76 4.19 -1.00 \r\n2250c2250\r\n< 59 131.262 4.461 7.224 1 U 4.746E+04 0.000E+00 e 0 CE 6 HA 12 QE 6 #VC 0.926 #W 0.28 1.00 1.00 0.62 4.45 122.23 -1.00 | 0.83 0.25 5 LOW_AMBIG -1.00 #d 3.14773\r\n---\r\n> 59 131.262 4.461 7.224 1 U 4.746E+04 0.000E+00 e 0 CE 6 HA 12 QE 6 #VC 0.925 #W 0.28 1.00 1.00 0.62 4.29 120.33 -1.00 | 0.80 0.25 5 LOW_AMBIG -1.00 #d 3.12422\r\n2255,2256c2255,2256\r\n< CE 6 HA 58 QE 6 #VC 0.000 #W 0.33 1.00 1.00 0.01 0.00 0.31 -1.00 \r\n< CE 24 HA 12 QE 24 #VC 0.011 #W 0.13 1.00 1.00 0.09 0.88 8.64 -1.00 \r\n---\r\n> CE 6 HA 58 QE 6 #VC 0.000 #W 0.33 1.00 1.00 0.01 0.00 0.44 -1.00 \r\n> CE 24 HA 12 QE 24 #VC 0.010 #W 0.13 1.00 1.00 0.09 0.76 7.81 -1.00 \r\n2261,2264c2261,2264\r\n< CE 24 HA 58 QE 24 #VC 0.063 #W 0.15 1.00 1.00 0.27 1.29 15.81 -1.00 \r\n< 60 131.262 0.818 7.224 1 U 5.270E+04 0.000E+00 e 0 CE 6 QG1 3 QE 6 #VC 0.000 #W 0.35 1.00 1.00 0.00 0.00 0.27 -1.00 | 8.59 0.63 4 MED_UNAMBIG -1.00 #d 3.09327 #eliminated: MaxAssign\r\n< CE 6 QD1 12 QE 6 #VC 0.992 #W 0.86 9.63 1.00 0.50 8.76 122.23 -1.00 \r\n< CE 6 QD1 15 QE 6 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.12 -1.00 \r\n---\r\n> CE 24 HA 58 QE 24 #VC 0.065 #W 0.15 1.00 1.00 0.27 1.29 15.81 -1.00 \r\n> 60 131.262 0.818 7.224 1 U 5.270E+04 0.000E+00 e 0 CE 6 QG1 3 QE 6 #VC 0.000 #W 0.35 1.00 1.00 0.00 0.00 0.26 -1.00 | 8.59 0.63 4 MED_UNAMBIG -1.00 #d 3.07017 #eliminated: MaxAssign\r\n> CE 6 QD1 12 QE 6 #VC 0.992 #W 0.86 9.63 1.00 0.50 8.55 120.33 -1.00 \r\n> CE 6 QD1 15 QE 6 #VC 0.000 #W 0.15 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n2271c2271\r\n< CE 6 HB 58 QE 6 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.00 0.31 -1.00 \r\n---\r\n> CE 6 HB 58 QE 6 #VC 0.000 #W 0.26 1.00 1.00 0.00 0.00 0.44 -1.00 \r\n2274c2274\r\n< CE 24 QD1 12 QE 24 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.88 8.64 -1.00 \r\n---\r\n> CE 24 QD1 12 QE 24 #VC 0.000 #W 0.39 1.00 1.00 0.00 0.76 7.81 -1.00 \r\n2276c2276\r\n< CE 24 QD1 22 QE 24 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.40 8.55 -1.00 \r\n---\r\n> CE 24 QD1 22 QE 24 #VC 0.000 #W 0.28 1.00 1.00 0.00 0.40 8.57 -1.00 \r\n2284c2284\r\n< 61 131.380 3.645 7.228 1 U 4.456E+04 0.000E+00 e 0 CE 6 HA3 55 QE 6 #VC 1.000 #W 0.70 1.00 1.00 1.00 1.00 2.00 -1.00 | 0.70 0.37 5 LOW_AMBIG -1.00 #d 3.18098\r\n---\r\n> 61 131.380 3.645 7.228 1 U 4.456E+04 0.000E+00 e 0 CE 6 HA3 55 QE 6 #VC 1.000 #W 0.70 1.00 1.00 1.00 1.00 2.00 -1.00 | 0.70 0.37 5 LOW_AMBIG -1.00 #d 3.15723\r\n2286,2288c2286,2288\r\n< 62 131.402 0.672 7.212 1 U 5.549E+04 0.000E+00 e 0 CE 6 QG2 5 QE 6 #VC 0.002 #W 0.50 1.00 1.00 0.00 3.32 10.98 -1.00 | 2.62 0.34 5 LOW_AMBIG -1.00 #d 3.06678\r\n< CE 6 HG13 12 QE 6 #VC 0.784 #W 0.55 1.00 1.00 0.95 3.95 122.23 -1.00 \r\n< CE 6 QG2 12 QE 6 #VC 0.214 #W 0.59 9.41 1.00 0.05 6.20 122.23 -1.00 \r\n---\r\n> 62 131.402 0.672 7.212 1 U 5.549E+04 0.000E+00 e 0 CE 6 QG2 5 QE 6 #VC 0.006 #W 0.50 1.00 1.00 0.01 3.32 10.96 -1.00 | 3.98 0.48 3 MED_AMBIG -1.00 #d 3.04388\r\n> CE 6 HG13 12 QE 6 #VC 0.451 #W 0.55 1.00 1.00 0.80 4.10 120.33 -1.00 \r\n> CE 6 QG2 12 QE 6 #VC 0.544 #W 0.59 9.64 1.00 0.18 5.83 120.33 -1.00 \r\n2296c2296\r\n< 66 131.803 3.679 6.941 1 U 5.044E+04 0.000E+00 e 0 CD 6 HA3 10 QD 6 #VC 0.000 #W 0.54 1.00 1.00 0.59 0.00 7.35 -1.00 | 0.09 0.25 5 LOW_AMBIG -1.00 #d 3.11594\r\n---\r\n> 66 131.803 3.679 6.941 1 U 5.044E+04 0.000E+00 e 0 CD 6 HA3 10 QD 6 #VC 0.000 #W 0.54 1.00 1.00 0.59 0.00 7.38 -1.00 | 0.09 0.25 5 LOW_AMBIG -1.00 #d 3.09267 #eliminated: DistViol 2 (2) violated by >2.01577A (1.5A) \r\n2299,2300c2299,2300\r\n< 68 131.829 1.849 6.938 1 U 3.484E+04 0.000E+00 e 0 CD 6 HB3 2 QD 6 #VC 0.000 #W 0.49 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.04 0.37 5 LOW_AMBIG -1.00 #d 3.31415 #eliminated: DistViol 2 (2) violated by >1.78142A (1.5A) \r\n< CD 6 HB2 4 QD 6 #VC 0.289 #W 0.67 1.00 1.00 0.04 0.50 0.50 -1.00 \r\n---\r\n> 68 131.829 1.849 6.938 1 U 3.484E+04 0.000E+00 e 0 CD 6 HB3 2 QD 6 #VC 0.000 #W 0.49 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.43 0.35 5 LOW_AMBIG -1.00 #d 3.2894\r\n> CD 6 HB2 4 QD 6 #VC 0.030 #W 0.67 1.00 1.00 0.04 0.50 0.50 -1.00 \r\n2305,2306c2305,2306\r\n< CD 6 HB3 57 QD 6 #VC 0.000 #W 0.67 1.00 1.00 0.92 0.00 0.99 -1.00 \r\n< CD 6 HG3 57 QD 6 #VC 0.711 #W 0.67 1.00 1.00 0.05 0.99 0.99 -1.00 \r\n---\r\n> CD 6 HB3 57 QD 6 #VC 0.377 #W 0.67 1.00 1.00 0.31 0.78 1.38 -1.00 \r\n> CD 6 HG3 57 QD 6 #VC 0.593 #W 0.67 1.00 1.00 0.64 0.60 1.38 -1.00 \r\n2308,2309c2308,2309\r\n< 69 131.833 8.805 6.937 1 U 1.141E+05 0.000E+00 e 0 CD 6 H 6 QD 6 #VC 0.970 #W 0.60 1.00 10.00 0.90 7.13 55.72 -1.00 | 11.19 0.48 4 MED_UNAMBIG -1.00 #d 2.7196\r\n< CD 6 H 7 QD 6 #VC 0.030 #W 0.17 10.00 1.00 0.10 6.25 44.57 -1.00 \r\n---\r\n> 69 131.833 8.805 6.937 1 U 1.141E+05 0.000E+00 e 0 CD 6 H 6 QD 6 #VC 0.970 #W 0.60 1.00 10.00 0.90 7.13 55.74 -1.00 | 11.19 0.48 4 MED_UNAMBIG -1.00 #d 2.6993\r\n> CD 6 H 7 QD 6 #VC 0.030 #W 0.17 10.00 1.00 0.10 6.25 44.60 -1.00 \r\n2315,2316c2315,2316\r\n< 70 131.835 2.577 6.943 1 U 1.347E+05 0.000E+00 e 0 CD 6 HB3 6 QD 6 #VC 1.000 #W 0.80 1.00 10.00 1.00 6.91 55.72 -1.00 | 15.99 0.50 4 MED_UNAMBIG -1.00 #d 2.6454\r\n< CD 6 HE3 13 QD 6 #VC 0.000 #W 0.33 1.00 1.00 0.00 0.76 6.28 -1.00 \r\n---\r\n> 70 131.835 2.577 6.943 1 U 1.347E+05 0.000E+00 e 0 CD 6 HB3 6 QD 6 #VC 1.000 #W 0.80 1.00 10.00 1.00 6.91 55.74 -1.00 | 16.00 0.50 4 MED_UNAMBIG -1.00 #d 2.62564\r\n> CD 6 HE3 13 QD 6 #VC 0.000 #W 0.33 1.00 1.00 0.00 0.76 6.14 -1.00 \r\n2319,2320c2319,2320\r\n< 71 131.836 5.816 6.939 1 U 4.589E+04 0.000E+00 e 0 CD 6 HA 6 QD 6 #VC 0.997 #W 0.80 1.00 10.00 0.98 6.91 55.72 -1.00 | 15.76 0.50 4 MED_UNAMBIG -1.00 #d 3.16543\r\n< CD 6 HG1 7 QD 6 #VC 0.003 #W 0.80 1.00 1.00 0.02 3.86 44.57 -1.00 \r\n---\r\n> 71 131.836 5.816 6.939 1 U 4.589E+04 0.000E+00 e 0 CD 6 HA 6 QD 6 #VC 0.997 #W 0.80 1.00 10.00 0.98 6.91 55.74 -1.00 | 15.76 0.50 4 MED_UNAMBIG -1.00 #d 3.14179\r\n> CD 6 HG1 7 QD 6 #VC 0.003 #W 0.80 1.00 1.00 0.02 3.86 44.60 -1.00 \r\n2322c2322\r\n< 72 131.867 3.129 6.941 1 U 1.436E+05 0.000E+00 e 0 CD 6 HB2 6 QD 6 #VC 1.000 #W 0.95 1.00 10.00 1.00 6.91 55.72 -1.00 | 18.91 0.50 4 MED_UNAMBIG -1.00 #d 2.61734\r\n---\r\n> 72 131.867 3.129 6.941 1 U 1.436E+05 0.000E+00 e 0 CD 6 HB2 6 QD 6 #VC 1.000 #W 0.95 1.00 10.00 1.00 6.91 55.74 -1.00 | 18.91 0.50 4 MED_UNAMBIG -1.00 #d 2.59779\r\n2330,2332c2330,2332\r\n< 73 131.919 0.811 6.938 1 U 5.848E+04 0.000E+00 e 0 CD 6 QG1 3 QD 6 #VC 0.000 #W 0.57 1.00 1.00 0.05 0.00 0.27 -1.00 | 16.71 0.63 4 MED_UNAMBIG -1.00 #d 3.04013\r\n< CD 6 QD1 12 QD 6 #VC 1.000 #W 0.98 10.00 1.00 0.85 7.25 122.23 -1.00 \r\n< CD 6 QD1 15 QD 6 #VC 0.000 #W 0.30 1.00 1.00 0.02 0.00 0.12 -1.00 \r\n---\r\n> 73 131.919 0.811 6.938 1 U 5.848E+04 0.000E+00 e 0 CD 6 QG1 3 QD 6 #VC 0.000 #W 0.57 1.00 1.00 0.05 0.00 0.26 -1.00 | 16.71 0.63 4 MED_UNAMBIG -1.00 #d 3.01745\r\n> CD 6 QD1 12 QD 6 #VC 1.000 #W 0.98 10.00 1.00 0.85 7.16 120.33 -1.00 \r\n> CD 6 QD1 15 QD 6 #VC 0.000 #W 0.30 1.00 1.00 0.02 0.00 0.00 -1.00 \r\n2339c2339\r\n< CD 6 HB 58 QD 6 #VC 0.000 #W 0.15 1.00 1.00 0.04 0.31 0.31 -1.00 \r\n---\r\n> CD 6 HB 58 QD 6 #VC 0.000 #W 0.15 1.00 1.00 0.04 0.44 0.44 -1.00 \r\n2341c2341\r\n< 74 132.151 0.748 7.119 1 U 1.083E+05 0.000E+00 e 0 CD 26 QG2 3 QD 26 #VC 0.000 #W 0.74 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.37 0.26 5 LOW_AMBIG -1.00 #d 2.74335\r\n---\r\n> 74 132.151 0.748 7.119 1 U 1.083E+05 0.000E+00 e 0 CD 26 QG2 3 QD 26 #VC 0.000 #W 0.74 1.00 1.00 0.00 0.00 0.00 -1.00 | 0.37 0.26 5 LOW_AMBIG -1.00 #d 2.72286\r\n2344,2345c2344,2345\r\n< CD 26 QD2 22 QD 26 #VC 0.896 #W 0.33 1.00 1.00 0.88 1.13 1.43 -1.00 \r\n< CD 26 QD1 28 QD 26 #VC 0.104 #W 0.33 1.00 1.00 0.06 2.06 3.66 -1.00 \r\n---\r\n> CD 26 QD2 22 QD 26 #VC 0.926 #W 0.33 1.00 1.00 0.88 1.18 1.50 -1.00 \r\n> CD 26 QD1 28 QD 26 #VC 0.074 #W 0.33 1.00 1.00 0.06 1.48 2.28 -1.00 \r\n2350,2351c2350,2351\r\n< 75 132.178 1.641 7.123 1 U 6.284E+04 0.000E+00 e 0 CD 26 HD2 13 QD 26 #VC 0.000 #W 0.84 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.36 0.63 4 MED_UNAMBIG -1.00 #d 3.00386\r\n< CD 26 QB 25 QD 26 #VC 1.000 #W 0.97 9.94 1.00 1.00 4.28 23.07 -1.00 \r\n---\r\n> 75 132.178 1.641 7.123 1 U 6.284E+04 0.000E+00 e 0 CD 26 HD2 13 QD 26 #VC 0.000 #W 0.84 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.36 0.63 4 MED_UNAMBIG -1.00 #d 2.98143\r\n> CD 26 QB 25 QD 26 #VC 1.000 #W 0.97 9.94 1.00 1.00 4.15 22.53 -1.00 \r\n2356,2360c2356,2360\r\n< 76 132.181 1.316 7.121 1 U 1.519E+05 0.000E+00 e 0 CD 26 HG3 14 QD 26 #VC 0.000 #W 0.71 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.09 0.38 5 LOW_AMBIG -1.00 #d 2.59294 #eliminated: DistViol 2 (2) violated by >3.6473A (1.5A) \r\n< CD 26 QB 21 QD 26 #VC 0.872 #W 0.96 1.00 1.00 0.26 3.75 6.78 -1.00 \r\n< CD 26 HB3 28 QD 26 #VC 0.128 #W 0.48 1.00 1.00 0.73 0.40 3.66 -1.00 \r\n< CD 26 HG3 64 QD 26 #VC 0.000 #W 0.96 1.00 1.00 0.00 0.00 0.00 -1.00 \r\n< 77 132.194 8.261 7.120 1 U 1.252E+05 0.000E+00 e 0 CD 26 H 26 QD 26 #VC 1.000 #W 0.99 1.00 10.00 1.00 6.64 94.89 -1.00 | 19.88 0.50 4 MED_UNAMBIG -1.00 #d 2.67784\r\n---\r\n> 76 132.181 1.316 7.121 1 U 1.519E+05 0.000E+00 e 0 CD 26 HG3 14 QD 26 #VC 0.000 #W 0.71 1.00 1.00 0.01 0.00 0.00 -1.00 | 2.03 0.38 5 LOW_AMBIG -1.00 #d 2.57358 #eliminated: DistViol 2 (2) violated by >4.28115A (1.5A) \r\n> CD 26 QB 21 QD 26 #VC 0.958 #W 0.96 1.00 1.00 0.53 3.82 7.05 -1.00 \r\n> CD 26 HB3 28 QD 26 #VC 0.042 #W 0.48 1.00 1.00 0.45 0.40 2.28 -1.00 \r\n> CD 26 HG3 64 QD 26 #VC 0.000 #W 0.96 1.00 1.00 0.01 0.00 0.00 -1.00 \r\n> 77 132.194 8.261 7.120 1 U 1.252E+05 0.000E+00 e 0 CD 26 H 26 QD 26 #VC 1.000 #W 0.99 1.00 10.00 1.00 6.64 94.51 -1.00 | 19.88 0.50 4 MED_UNAMBIG -1.00 #d 2.65784\r\n2362c2362\r\n< 78 132.199 6.748 7.121 1 U 1.705E+06 0.000E+00 e 0 CD 26 QE 26 QD 26 #VC 1.000 #W 0.99 20.00 10.00 1.00 6.01 94.89 -1.00 | 19.85 0.81 0 HI_UNAMBIG -1.00 #d 1.94507\r\n---\r\n> 78 132.199 6.748 7.121 1 U 1.705E+06 0.000E+00 e 0 CD 26 QE 26 QD 26 #VC 1.000 #W 0.99 20.00 10.00 1.00 6.01 94.51 -1.00 | 19.85 0.81 0 HI_UNAMBIG -1.00 #d 1.93055\r\n2364,2365c2364,2365\r\n< 79 132.217 2.993 7.121 1 U 2.237E+05 0.000E+00 e 0 CD 26 QE 9 QD 26 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.24 0.50 4 MED_UNAMBIG -1.00 #d 2.43098\r\n< CD 26 HB3 26 QD 26 #VC 1.000 #W 0.97 1.00 10.00 0.99 5.86 94.89 -1.00 \r\n---\r\n> 79 132.217 2.993 7.121 1 U 2.237E+05 0.000E+00 e 0 CD 26 QE 9 QD 26 #VC 0.000 #W 0.68 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.22 0.50 4 MED_UNAMBIG -1.00 #d 2.41284\r\n> CD 26 HB3 26 QD 26 #VC 1.000 #W 0.97 1.00 10.00 0.99 5.68 94.51 -1.00 \r\n2367c2367\r\n< CD 26 HB2 36 QD 26 #VC 0.000 #W 0.18 1.00 1.00 0.01 1.13 1.68 -1.00 \r\n---\r\n> CD 26 HB2 36 QD 26 #VC 0.000 #W 0.18 1.00 1.00 0.01 1.25 1.67 -1.00 \r\n2370,2371c2370,2371\r\n< 80 132.217 3.082 7.115 1 U 2.266E+05 0.000E+00 e 0 CD 26 QD 14 QD 26 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.60 0.50 4 MED_UNAMBIG -1.00 #d 2.42573\r\n< CD 26 HB2 26 QD 26 #VC 1.000 #W 0.98 1.00 10.00 1.00 5.46 94.89 -1.00 \r\n---\r\n> 80 132.217 3.082 7.115 1 U 2.266E+05 0.000E+00 e 0 CD 26 QD 14 QD 26 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.60 0.50 4 MED_UNAMBIG -1.00 #d 2.40761\r\n> CD 26 HB2 26 QD 26 #VC 1.000 #W 0.98 1.00 10.00 1.00 5.46 94.51 -1.00 \r\n2374c2374\r\n< 81 132.218 4.266 7.120 1 U 1.520E+05 0.000E+00 e 0 CD 26 HA 3 QD 26 #VC 0.000 #W 0.48 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.25 0.50 4 MED_UNAMBIG -1.00 #d 2.59265\r\n---\r\n> 81 132.218 4.266 7.120 1 U 1.520E+05 0.000E+00 e 0 CD 26 HA 3 QD 26 #VC 0.000 #W 0.48 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.25 0.50 4 MED_UNAMBIG -1.00 #d 2.57329\r\n2376c2376\r\n< CD 26 HA 26 QD 26 #VC 1.000 #W 0.96 1.00 10.00 1.00 5.68 94.89 -1.00 \r\n---\r\n> CD 26 HA 26 QD 26 #VC 1.000 #W 0.96 1.00 10.00 1.00 5.68 94.51 -1.00 \r\n2378c2378\r\n< 82 132.865 3.735 6.839 1 U 9.050E+04 0.000E+00 e 0 CD 50 HD2 16 QD 50 #VC 0.000 #W 0.71 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.55 0.38 5 LOW_AMBIG -1.00 #d 3.15999\r\n---\r\n> 82 132.865 3.735 6.839 1 U 9.050E+04 0.000E+00 e 0 CD 50 HD2 16 QD 50 #VC 0.000 #W 0.71 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.54 0.38 5 LOW_AMBIG -1.00 #d 3.14098\r\n2382,2383c2382,2383\r\n< CD 50 QD 47 QD 50 #VC 0.975 #W 0.91 1.00 1.00 0.98 1.70 5.50 -1.00 \r\n< CD 50 HB3 49 QD 50 #VC 0.025 #W 0.71 1.00 1.00 0.02 2.53 14.91 -1.00 \r\n---\r\n> CD 50 QD 47 QD 50 #VC 0.984 #W 0.91 1.00 1.00 0.98 1.69 5.61 -1.00 \r\n> CD 50 HB3 49 QD 50 #VC 0.016 #W 0.71 1.00 1.00 0.01 2.53 14.91 -1.00 \r\n2385,2386c2385,2386\r\n< 83 132.873 0.334 6.838 1 U 3.470E+05 0.000E+00 e 0 CD 50 QG1 46 QD 50 #VC 0.052 #W 0.41 1.00 1.00 0.14 3.69 45.18 -1.00 | 4.02 0.44 5 LOW_AMBIG -1.00 #d 2.25942\r\n< CD 50 QG2 46 QD 50 #VC 0.948 #W 0.23 9.86 1.00 0.84 5.79 45.18 -1.00 \r\n---\r\n> 83 132.873 0.334 6.838 1 U 3.470E+05 0.000E+00 e 0 CD 50 QG1 46 QD 50 #VC 0.052 #W 0.41 1.00 1.00 0.14 3.67 45.14 -1.00 | 4.02 0.44 5 LOW_AMBIG -1.00 #d 2.24255\r\n> CD 50 QG2 46 QD 50 #VC 0.948 #W 0.23 9.86 1.00 0.84 5.78 45.14 -1.00 \r\n2388c2388\r\n< 84 132.878 3.122 6.838 1 U 3.660E+05 0.000E+00 e 0 CD 50 HB2 6 QD 50 #VC 0.000 #W 0.90 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.99 0.50 4 MED_UNAMBIG -1.00 #d 2.23943\r\n---\r\n> 84 132.878 3.122 6.838 1 U 3.660E+05 0.000E+00 e 0 CD 50 HB2 6 QD 50 #VC 0.000 #W 0.90 1.00 1.00 0.00 0.00 0.00 -1.00 | 17.99 0.50 4 MED_UNAMBIG -1.00 #d 2.22271\r\n2390c2390\r\n< CD 50 HB2 50 QD 50 #VC 1.000 #W 0.90 1.00 10.00 1.00 5.40 89.03 -1.00 \r\n---\r\n> CD 50 HB2 50 QD 50 #VC 1.000 #W 0.90 1.00 10.00 1.00 5.40 89.21 -1.00 \r\n2396,2400c2396,2400\r\n< 85 132.881 7.612 6.836 1 U 1.077E+05 0.000E+00 e 0 CD 50 H 35 QD 50 #VC 0.000 #W 0.82 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.03 0.44 5 LOW_AMBIG -1.00 #d 2.74619\r\n< CD 50 HD22 42 QD 50 #VC 0.001 #W 0.65 1.00 1.00 0.01 0.32 1.90 -1.00 \r\n< CD 50 H 51 QD 50 #VC 0.999 #W 0.82 1.00 1.00 0.99 4.98 24.09 -1.00 \r\n< 86 132.881 1.316 6.836 1 U 1.896E+05 0.000E+00 e 0 CD 50 HG3 14 QD 50 #VC 0.000 #W 0.71 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.23 0.63 4 MED_UNAMBIG -1.00 #d 2.49888\r\n< CD 50 QB 21 QD 50 #VC 1.000 #W 0.96 9.79 1.00 1.00 4.40 29.38 -1.00 \r\n---\r\n> 85 132.881 7.612 6.836 1 U 1.077E+05 0.000E+00 e 0 CD 50 H 35 QD 50 #VC 0.000 #W 0.82 1.00 1.00 0.00 0.00 0.00 -1.00 | 4.05 0.44 5 LOW_AMBIG -1.00 #d 2.7256\r\n> CD 50 HD22 42 QD 50 #VC 0.000 #W 0.65 1.00 1.00 0.01 0.32 1.90 -1.00 \r\n> CD 50 H 51 QD 50 #VC 1.000 #W 0.82 1.00 1.00 0.99 4.99 24.20 -1.00 \r\n> 86 132.881 1.316 6.836 1 U 1.896E+05 0.000E+00 e 0 CD 50 HG3 14 QD 50 #VC 0.000 #W 0.71 1.00 1.00 0.00 0.00 0.00 -1.00 | 19.24 0.63 4 MED_UNAMBIG -1.00 #d 2.48022\r\n> CD 50 QB 21 QD 50 #VC 1.000 #W 0.96 9.79 1.00 1.00 4.45 29.61 -1.00 \r\n2403c2403\r\n< 87 132.882 0.788 6.838 1 U 5.246E+05 0.000E+00 e 0 CD 50 QG1 3 QD 50 #VC 0.000 #W 0.98 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.40 0.38 5 LOW_AMBIG -1.00 #d 2.10917\r\n---\r\n> 87 132.882 0.788 6.838 1 U 5.246E+05 0.000E+00 e 0 CD 50 QG1 3 QD 50 #VC 0.000 #W 0.98 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.40 0.38 5 LOW_AMBIG -1.00 #d 2.09342\r\n2409c2409\r\n< CD 50 QD2 45 QD 50 #VC 0.000 #W 0.82 1.00 1.00 0.00 0.75 1.39 -1.00 \r\n---\r\n> CD 50 QD2 45 QD 50 #VC 0.000 #W 0.82 1.00 1.00 0.00 0.75 1.38 -1.00 \r\n2411c2411\r\n< CD 50 QD2 52 QD 50 #VC 1.000 #W 0.82 1.00 1.00 0.99 2.94 27.20 -1.00 \r\n---\r\n> CD 50 QD2 52 QD 50 #VC 1.000 #W 0.82 1.00 1.00 0.99 2.94 27.11 -1.00 \r\n2413c2413\r\n< 88 132.885 2.694 6.837 1 U 4.867E+05 0.000E+00 e 0 CD 50 HB3 23 QD 50 #VC 0.000 #W 0.97 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.87 0.50 4 MED_UNAMBIG -1.00 #d 2.13554\r\n---\r\n> 88 132.885 2.694 6.837 1 U 4.867E+05 0.000E+00 e 0 CD 50 HB3 23 QD 50 #VC 0.000 #W 0.97 1.00 1.00 0.00 0.00 0.00 -1.00 | 18.88 0.50 4 MED_UNAMBIG -1.00 #d 2.1196\r\n2417,2418c2417,2418\r\n< CD 50 HB3 50 QD 50 #VC 1.000 #W 0.94 1.00 10.00 1.00 5.40 89.03 -1.00 \r\n< 89 132.886 4.059 6.839 1 U 2.800E+05 0.000E+00 e 0 CD 50 HD3 8 QD 50 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 0.00 -1.00 | 15.55 0.50 4 MED_UNAMBIG -1.00 #d 2.34167\r\n---\r\n> CD 50 HB3 50 QD 50 #VC 1.000 #W 0.94 1.00 10.00 1.00 5.40 89.21 -1.00 \r\n> 89 132.886 4.059 6.839 1 U 2.800E+05 0.000E+00 e 0 CD 50 HD3 8 QD 50 #VC 0.000 #W 0.85 1.00 1.00 0.00 0.00 0.00 -1.00 | 15.54 0.50 4 MED_UNAMBIG -1.00 #d 2.32418\r\n2422,2424c2422,2424\r\n< CD 50 HA 50 QD 50 #VC 0.968 #W 0.85 1.00 10.00 0.89 5.87 89.03 -1.00 \r\n< CD 50 HA 52 QD 50 #VC 0.032 #W 0.99 1.00 1.00 0.11 4.51 27.20 -1.00 \r\n< 91 132.891 1.588 6.839 1 U 8.008E+04 0.000E+00 e 0 CD 50 HG2 9 QD 50 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.01 0.38 5 LOW_AMBIG -1.00 #d 2.8849\r\n---\r\n> CD 50 HA 50 QD 50 #VC 0.968 #W 0.85 1.00 10.00 0.88 5.87 89.21 -1.00 \r\n> CD 50 HA 52 QD 50 #VC 0.032 #W 0.99 1.00 1.00 0.11 4.51 27.11 -1.00 \r\n> 91 132.891 1.588 6.839 1 U 8.008E+04 0.000E+00 e 0 CD 50 HG2 9 QD 50 #VC 0.000 #W 0.16 1.00 1.00 0.00 0.00 0.00 -1.00 | 3.07 0.39 5 LOW_AMBIG -1.00 #d 2.86336\r\n2429,2430c2429,2430\r\n< CD 50 HB 51 QD 50 #VC 0.277 #W 0.99 1.00 1.00 0.19 4.33 24.09 -1.00 \r\n< CD 50 HG 52 QD 50 #VC 0.723 #W 0.99 1.00 1.00 0.80 2.74 27.20 -1.00 \r\n---\r\n> CD 50 HB 51 QD 50 #VC 0.275 #W 0.99 1.00 1.00 0.19 4.40 24.20 -1.00 \r\n> CD 50 HG 52 QD 50 #VC 0.725 #W 0.99 1.00 1.00 0.80 2.81 27.11 -1.00 \r\n2432,2433c2432,2433\r\n< 92 132.895 0.508 6.838 1 U 2.972E+05 0.000E+00 e 0 CD 50 QG2 41 QD 50 #VC 1.000 #W 0.99 1.00 1.00 1.00 1.00 4.00 -1.00 | 0.99 0.38 5 LOW_AMBIG -1.00 #d 2.31852\r\n< 93 132.896 1.983 6.837 1 U 2.095E+05 0.000E+00 e 0 CD 50 QE 4 QD 50 #VC 0.000 #W 0.94 1.00 1.00 0.00 0.00 0.00 -1.00 | 2.32 0.38 5 LOW_AMBIG -1.00 #d 2.46079\r\n---\r\n> 92 132.895 0.508 6.838 1 U 2.972E+05 0.000E+00 e 0 CD 50 QG2 41 QD 50 #VC 1.000 #W 0.99 1.00 1.00 1.00 1.00 4.00 -1.00 | 0.99 0.38 5 LOW_AMBIG -1.00 #d 2.3012\r\n> 93 132.896 1.983 6.837 1 U 2.095E+05 0.000E+00 e 0 CD 50 QE 4 QD 50 #VC 0.000 #W 0.94 1.00 1.00 0.00 0.00 0.00 -1.00 | 1.86 0.38 5 LOW_AMBIG -1.00 #d 2.45262\r\n2436,2438c2436,2438\r\n< CD 50 HB 46 QD 50 #VC 0.980 #W 0.99 1.00 1.00 0.85 2.70 45.18 -1.00 \r\n< CD 50 HB3 47 QD 50 #VC 0.005 #W 0.18 1.00 1.00 0.03 2.05 5.50 -1.00 \r\n< CD 50 HG2 47 QD 50 #VC 0.015 #W 0.18 1.00 1.00 0.11 1.74 5.50 -1.00 \r\n---\r\n> CD 50 HB 46 QD 50 #VC 0.933 #W 0.99 1.00 1.00 0.65 2.70 45.14 -1.00 \r\n> CD 50 HB3 47 QD 50 #VC 0.002 #W 0.18 1.00 1.00 0.01 1.94 5.61 -1.00 \r\n> CD 50 HG2 47 QD 50 #VC 0.064 #W 0.18 1.00 1.00 0.34 1.98 5.61 -1.00 \r\n2441c2441\r\n< 94 132.910 7.731 6.838 1 U 1.313E+05 0.000E+00 e 0 CD 50 H 29 QD 50 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.17 0.50 4 MED_UNAMBIG -1.00 #d 2.65669\r\n---\r\n> 94 132.910 7.731 6.838 1 U 1.313E+05 0.000E+00 e 0 CD 50 H 29 QD 50 #VC 0.000 #W 0.57 1.00 1.00 0.00 0.00 0.00 -1.00 | 16.13 0.50 4 MED_UNAMBIG -1.00 #d 2.63685\r\n2443,2445c2443,2445\r\n< CD 50 H 50 QD 50 #VC 0.996 #W 0.90 1.00 10.00 0.90 5.61 89.03 -1.00 \r\n< CD 50 HD21 53 QD 50 #VC 0.004 #W 0.35 1.00 1.00 0.09 2.27 11.75 -1.00 \r\n< 95 132.917 8.527 6.838 1 U 5.546E+04 0.000E+00 e 0 CD 50 H 21 QD 50 #VC 1.000 #W 0.93 1.00 1.00 0.99 1.41 29.38 -1.00 | 1.29 0.38 5 LOW_AMBIG -1.00 #d 3.06706\r\n---\r\n> CD 50 H 50 QD 50 #VC 0.996 #W 0.90 1.00 10.00 0.89 5.61 89.21 -1.00 \r\n> CD 50 HD21 53 QD 50 #VC 0.004 #W 0.35 1.00 1.00 0.09 2.34 11.86 -1.00 \r\n> 95 132.917 8.527 6.838 1 U 5.546E+04 0.000E+00 e 0 CD 50 H 21 QD 50 #VC 1.000 #W 0.93 1.00 1.00 0.99 1.41 29.61 -1.00 | 1.29 0.38 5 LOW_AMBIG -1.00 #d 3.04415\r\n2448c2448\r\n< 96 132.963 8.800 6.839 1 U 4.663E+04 0.000E+00 e 0 CD 50 H 6 QD 50 #VC 0.000 #W 0.72 1.00 1.00 0.03 0.00 0.00 -1.00 | 1.12 0.37 5 LOW_AMBIG -1.00 #d 3.157 #eliminated: DistViol 2 (2) violated by >2.36211A (1.5A) \r\n---\r\n> 96 132.963 8.800 6.839 1 U 4.663E+04 0.000E+00 e 0 CD 50 H 6 QD 50 #VC 0.000 #W 0.72 1.00 1.00 0.03 0.00 0.00 -1.00 | 1.12 0.37 5 LOW_AMBIG -1.00 #d 3.13342 #eliminated: DistViol 2 (2) violated by >2.38569A (1.5A) \r\n2453,2454c2453,2454\r\n< CD 50 H 53 QD 50 #VC 0.981 #W 0.82 1.00 1.00 0.85 1.58 11.75 -1.00 \r\n< CD 50 H 54 QD 50 #VC 0.007 #W 0.82 1.00 1.00 0.03 0.31 0.85 -1.00 \r\n---\r\n> CD 50 H 53 QD 50 #VC 0.981 #W 0.82 1.00 1.00 0.85 1.58 11.86 -1.00 \r\n> CD 50 H 54 QD 50 #VC 0.007 #W 0.82 1.00 1.00 0.03 0.31 0.87 -1.00 \r\n",
"state": "failed"
},
"non-canonical_connectivities": {
"log": "",
"state": "passed"
},
"nonideal_rtmin": {
"log": "",
"state": "passed"
},
"nucleobase_sample_around": {
"log": "",
"state": "passed"
},
"number_of_residuetypes": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/number_of_residuetypes/log and /home/benchmark/working_dir/commits:20348/number_of_residuetypes/log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/number_of_residuetypes/log /home/benchmark/working_dir/commits:20348/number_of_residuetypes/log\r\n8c8\r\n< apps.pilot.doug.number_of_residuetypes: The FA_STANDARD ResidueTypeSet contains 985 base ResidueTypes, 120 Patches, and 0 unpatchable ResidueTypes \r\n---\r\n> apps.pilot.doug.number_of_residuetypes: The FA_STANDARD ResidueTypeSet contains 985 base ResidueTypes, 122 Patches, and 0 unpatchable ResidueTypes \r\n",
"state": "failed"
},
"oligourea_design": {
"log": "",
"state": "passed"
},
"oligourea_predict": {
"log": "",
"state": "passed"
},
"oop_create": {
"log": "",
"state": "passed"
},
"oop_design": {
"log": "",
"state": "passed"
},
"oop_dock_design": {
"log": "",
"state": "passed"
},
"orbitals": {
"log": "",
"state": "passed"
},
"output_schema": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/output_schema/current_rosettascripts_schema.xsd and /home/benchmark/working_dir/commits:20348/output_schema/current_rosettascripts_schema.xsd differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/output_schema/current_rosettascripts_schema.xsd /home/benchmark/working_dir/commits:20348/output_schema/current_rosettascripts_schema.xsd\r\n21241c21241\r\n< The name of the type of linker to use. For example, use TBMB for 1,3,5-tris(bromomethyl)benzene. (Allowed options are TBMB|1_4_BBMB|TMA|thioether|tetrahedral_metal|octahedral_metal|trigonal_planar_metal|trigonal_pyramidal_metal|square_planar_metal|square_pyramidal_metal.)\r\n---\r\n> The name of the type of linker to use. For example, use TBMB for 1,3,5-tris(bromomethyl)benzene. (Allowed options are TBMB|1_4_BBMB|TMA|lanthionine|thioether|tetrahedral_metal|octahedral_metal|trigonal_planar_metal|trigonal_pyramidal_metal|square_planar_metal|square_pyramidal_metal.)\r\n",
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"log": "",
"state": "passed"
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"state": "passed"
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"log": "",
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"ralford_dump_rotamers": {
"log": "",
"state": "passed"
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"log": "",
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"rdkit_metrics": {
"log": "",
"state": "passed"
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"read_polymeric_components": {
"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
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"log": "",
"state": "passed"
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"remodel": {
"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"repack_with_elec_dens": {
"log": "",
"state": "passed"
},
"repeat_propagate": {
"log": "",
"state": "passed"
},
"repeat_propagate_v2": {
"log": "",
"state": "passed"
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"log": "",
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"repeat_relax": {
"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
},
"restype_converter": {
"log": "",
"state": "passed"
},
"rings": {
"log": "",
"state": "passed"
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"rna_add_WC_stats": {
"log": "",
"state": "passed"
},
"rna_assemble": {
"log": "",
"state": "passed"
},
"rna_cluster": {
"log": "",
"state": "passed"
},
"rna_denovo": {
"log": "",
"state": "passed"
},
"rna_denovo_RNP_low_res": {
"log": "",
"state": "passed"
},
"rna_denovo_RNP_refine_native": {
"log": "",
"state": "passed"
},
"rna_denovo_base_pair_constraints": {
"log": "",
"state": "passed"
},
"rna_denovo_base_pair_setup": {
"log": "",
"state": "passed"
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"log": "",
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"rna_denovo_bps_fixed_ends": {
"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
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"log": "",
"state": "passed"
},
"rna_design": {
"log": "",
"state": "passed"
},
"rna_farfar_block_stack": {
"log": "",
"state": "passed"
},
"rna_farfar_noncanonical_hairpin": {
"log": "",
"state": "passed"
},
"rna_farfar_syn_chi_res": {
"log": "",
"state": "passed"
},
"rna_helix": {
"log": "",
"state": "passed"
},
"rna_minimize": {
"log": "",
"state": "passed"
},
"rna_minimize_6D_loop_close": {
"log": "",
"state": "passed"
},
"rna_motif": {
"log": "",
"state": "passed"
},
"rna_predict_chem_map": {
"log": "",
"state": "passed"
},
"rna_puzzle11_H2H3H4_run3_connectU40": {
"log": "",
"state": "passed"
},
"rna_puzzle12_P5P6P7_DMS": {
"log": "",
"state": "passed"
},
"rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation": {
"log": "",
"state": "passed"
},
"rna_puzzle5_p2_GAAA_mini": {
"log": "",
"state": "passed"
},
"rna_puzzle6_U75G76A77_on_thread1": {
"log": "",
"state": "passed"
},
"rna_puzzle6_j67_into_p6p7rigidbody_thread1": {
"log": "",
"state": "passed"
},
"rna_ribosome_tether": {
"log": "",
"state": "passed"
},
"rna_score": {
"log": "",
"state": "passed"
},
"rna_screen_phosphates": {
"log": "",
"state": "passed"
},
"rna_suitename": {
"log": "",
"state": "passed"
},
"rnp_ddg_calc_mut": {
"log": "",
"state": "passed"
},
"rnp_ddg_calc_setup": {
"log": "",
"state": "passed"
},
"rnp_ddg_calc_wt": {
"log": "",
"state": "passed"
},
"rnp_ddg_finalize": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_command_1": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_command_2": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_finalize": {
"log": "",
"state": "passed"
},
"rnp_ddg_relax_setup": {
"log": "",
"state": "passed"
},
"rollmover": {
"log": "",
"state": "passed"
},
"rosetta_scripts_hbond_options": {
"log": "",
"state": "passed"
},
"rosetta_scripts_include": {
"log": "",
"state": "passed"
},
"rosetta_scripts_info": {
"log": "",
"state": "passed"
},
"rosetta_scripts_jd3": {
"log": "",
"state": "passed"
},
"rosetta_scripts_loops": {
"log": "",
"state": "passed"
},
"rosetta_scripts_setup": {
"log": "",
"state": "passed"
},
"rosie_ligand_docking": {
"log": "",
"state": "passed"
},
"rotamer_probability": {
"log": "",
"state": "passed"
},
"rotamer_recovery": {
"log": "",
"state": "passed"
},
"rotamer_recovery_compare_two_structures": {
"log": "",
"state": "passed"
},
"rs_flexbbmoves": {
"log": "",
"state": "passed"
},
"rs_loophash": {
"log": "",
"state": "passed"
},
"sample_seq_from_probs": {
"log": "",
"state": "passed"
},
"sasa_metric_options": {
"log": "",
"state": "passed"
},
"score12_docking": {
"log": "",
"state": "passed"
},
"score_aln": {
"log": "",
"state": "passed"
},
"score_jd2": {
"log": "",
"state": "passed"
},
"score_only_silence": {
"log": "",
"state": "passed"
},
"sdf_reader": {
"log": "",
"state": "passed"
},
"secondary_structure_output": {
"log": "",
"state": "passed"
},
"seed_ensemble_JD2_JI": {
"log": "",
"state": "passed"
},
"select_best_unique_ligand_poses": {
"log": "",
"state": "passed"
},
"selected_residue_count_metric": {
"log": "",
"state": "passed"
},
"sequence_profile_constraints": {
"log": "",
"state": "passed"
},
"sequence_recovery": {
"log": "",
"state": "passed"
},
"sequence_tolerance": {
"log": "",
"state": "passed"
},
"set_torsion": {
"log": "",
"state": "passed"
},
"shobuns": {
"log": "",
"state": "passed"
},
"silent2frag": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_1_4_bbmb": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_angle": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_anglelength": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_beta_thioether_lariat": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat/log1 and /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_beta_thioether_lariat/log1 differ\r\nFiles /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat/S_0001.pdb and /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_beta_thioether_lariat/S_0001.pdb differ\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat: S_0002.pdb\r\nFiles /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat/S_0003.pdb and /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_beta_thioether_lariat/S_0003.pdb differ\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat: S_0004.pdb\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat/log1 /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_beta_thioether_lariat/log1\r\n96c96\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 23.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 270.\r\n107,155c107,110\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 42.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 317.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 317.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 2 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 2\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n159c114\r\n< \tInternal hydrogen bond count:2\r\n---\r\n> \tInternal hydrogen bond count:1\r\n168,170c123,125\r\n< protocols.relax.FastRelax: CMD: repeat 2723.92 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 2723.92 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1956.71 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 3015.68 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 3015.68 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 1954.12 0 0 0.022\r\n174c129\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n176,180c131,135\r\n< protocols.relax.FastRelax: CMD: repack 1857.49 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1860.9 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 28.0018 0.305843 0.305843 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 28.0018 0.305843 0.305843 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 75.8321 0.305843 0.305843 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 1863.01 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 1873.55 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min -1.13536 0.564465 0.564465 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -1.13536 0.564465 0.564465 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 22.2963 0.564465 0.564465 0.14575\r\n184c139\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n186,191c141,148\r\n< protocols.relax.FastRelax: CMD: repack 75.8166 0.305843 0.305843 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 79.1664 0.305843 0.305843 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -5.11624 Finite Diff= 8.73161e+09\r\n< protocols.relax.FastRelax: CMD: min 26.8312 1.1146 1.1146 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 26.8312 1.1146 1.1146 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 52.9181 1.1146 1.1146 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 19.9147 0.564465 0.564465 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 21.318 0.564465 0.564465 0.154\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.72529e-09 Deriv= -2.01903 Finite Diff= 2.1579e+08\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 4.67589e-07 Deriv= -266.227 Finite Diff= 1.71894e+06\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#39\r\n> protocols.relax.FastRelax: CMD: min 7.14019 0.598172 0.598172 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7.14019 0.598172 0.598172 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 15.5268 0.598172 0.598172 0.30745\r\n195c152\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 18 rotamers at 8 positions.\r\n197,201c154,161\r\n< protocols.relax.FastRelax: CMD: repack 52.9181 1.1146 1.1146 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 54.9751 1.1146 1.1146 0.31955\r\n< protocols.relax.FastRelax: CMD: min 53.1225 1.10524 1.10524 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 53.1225 1.10524 1.10524 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 88.3283 1.10524 1.10524 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 15.4554 0.598172 0.598172 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 16.1172 0.598172 0.598172 0.31955\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -240.148 Finite Diff= 2.1073e+07\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 4.92324e-07 Deriv= -240.148 Finite Diff= 1.63259e+06\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n> protocols.relax.FastRelax: CMD: min 16.1172 0.598172 0.598172 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 16.1172 0.598172 0.598172 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 28.7215 0.598172 0.598172 0.55\r\n205,215c165,175\r\n< core.pack.pack_rotamers: built 22 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 88.3283 1.10524 1.10524 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -0.594467 Finite Diff= 5.49086e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 6.36925e-09 Deriv= -345.229 Finite Diff= 6.42306e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 4.10616e-07 Deriv= -345.229 Finite Diff= 9.96305e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#76\r\n< protocols.relax.FastRelax: CMD: min 85.2141 1.11486 1.11486 0.55\r\n< protocols.relax.FastRelax: MRP: 0 85.2141 85.2141 1.11486 1.11486 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 85.2141 1.11486 1.11486 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 85.2141 1.11486 1.11486 0.55\r\n---\r\n> core.pack.pack_rotamers: built 18 rotamers at 8 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 28.7215 0.598172 0.598172 0.55\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -7.86499 Finite Diff= 2.9984e+09\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.89357e-09 Deriv= -933.653 Finite Diff= 5.73761e+09\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 2.49688e-07 Deriv= -933.653 Finite Diff= 8.94699e+07\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#31\r\n> protocols.relax.FastRelax: CMD: min 17.155 0.681111 0.681111 0.55\r\n> protocols.relax.FastRelax: MRP: 0 17.155 17.155 0.681111 0.681111 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 17.155 0.681111 0.681111 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 17.155 0.681111 0.681111 0.55\r\n224c184\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 317.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 270.\r\n230,232c190,192\r\n< protocols.relax.FastRelax: CMD: repeat 105.518 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 105.518 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 31.87 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 46.5474 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 46.5474 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 32.2885 0 0 0.022\r\n236c196\r\n< core.pack.pack_rotamers: built 22 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n238,245c198,205\r\n< protocols.relax.FastRelax: CMD: repack 31.6373 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32.6111 0 0 0.02805\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -2226.57 Finite Diff= 1.07243e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.61686e-07 Deriv= -2226.57 Finite Diff= 2.5302e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 32.6111 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32.6111 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 51.555 0 0 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 30.2808 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 30.5634 0 0 0.02805\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -999.006 Finite Diff= 5.85624e+08\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 2.41383e-07 Deriv= -999.006 Finite Diff= 9.25485e+07\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n> protocols.relax.FastRelax: CMD: min 30.5634 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 30.5634 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 36.0617 0 0 0.14575\r\n249c209\r\n< core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n251,258c211,218\r\n< protocols.relax.FastRelax: CMD: repack 49.1735 0 0 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 50.3242 0 0 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -1994.81 Finite Diff= 1.07243e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.7082e-07 Deriv= -1994.81 Finite Diff= 2.3949e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 50.3242 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 50.3242 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 71.7266 0 0 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 36.0617 0 0 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 36.4471 0 0 0.154\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -903.222 Finite Diff= 5.85624e+08\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 2.53859e-07 Deriv= -903.222 Finite Diff= 8.8e+07\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n> protocols.relax.FastRelax: CMD: min 36.4471 0 0 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 36.4471 0 0 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 43.6154 0 0 0.30745\r\n262c222\r\n< core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n264,271c224,231\r\n< protocols.relax.FastRelax: CMD: repack 71.7266 0 0 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 73.4142 0 0 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -4624.83 Finite Diff= 1.07243e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.12187e-07 Deriv= -4624.83 Finite Diff= 3.64655e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 73.4142 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 73.4142 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 105.556 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 43.6154 0 0 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 44.1806 0 0 0.31955\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -789.727 Finite Diff= 5.85625e+08\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 2.71489e-07 Deriv= -789.727 Finite Diff= 8.22857e+07\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n> protocols.relax.FastRelax: CMD: min 44.1806 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 44.1806 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 54.9458 0 0 0.55\r\n275c235\r\n< core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n277,284c237,244\r\n< protocols.relax.FastRelax: CMD: repack 105.556 0 0 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -13817.6 Finite Diff= 1.07242e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 6.49044e-08 Deriv= -13817.6 Finite Diff= 6.30299e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 105.556 0 0 0.55\r\n< protocols.relax.FastRelax: MRP: 0 105.556 105.556 0 0 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 105.556 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 105.556 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 54.9458 0 0 0.55\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -655.194 Finite Diff= 5.85625e+08\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 2.98061e-07 Deriv= -655.194 Finite Diff= 7.49499e+07\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n> protocols.relax.FastRelax: CMD: min 54.9458 0 0 0.55\r\n> protocols.relax.FastRelax: MRP: 0 54.9458 54.9458 0 0 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 54.9458 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 54.9458 0 0 0.55\r\n288c248\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1\t--\t90.8917\t2\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1\t--\t32.203\t2\t1\r\n310,448c270,272\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 4 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 3 root: CP2\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 13.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:1\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n< protocols.relax.FastRelax: CMD: repeat 2642.47 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 2642.47 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1922.71 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 22 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 1833.69 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1840.3 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min -27.2539 1.0822 1.0822 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -27.2539 1.0822 1.0822 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -8.10909 1.0822 1.0822 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack -8.10909 1.0822 1.0822 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -6.76717 1.0822 1.0822 0.154\r\n< protocols.relax.FastRelax: CMD: min -18.9964 1.10363 1.10363 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -18.9964 1.10363 1.10363 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -12.1692 1.10363 1.10363 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack -12.1745 1.10363 1.10363 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -11.6363 1.10363 1.10363 0.31955\r\n< protocols.relax.FastRelax: CMD: min -13.7105 1.13306 1.13306 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight -13.7105 1.13306 1.13306 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep -7.588 1.13306 1.13306 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack -7.58992 1.13306 1.13306 0.55\r\n< protocols.relax.FastRelax: CMD: min -8.62361 1.13995 1.13995 0.55\r\n< protocols.relax.FastRelax: MRP: 0 -8.62361 -8.62361 1.13995 1.13995 \r\n< protocols.relax.FastRelax: CMD: accept_to_best -8.62361 1.13995 1.13995 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat -8.62361 1.13995 1.13995 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 13.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 13.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n< protocols.cyclic_peptide.crosslinker.util: Setting up thioether lariat covalent bond from VAL1, atom CP2 to residue CYS8, atom SG .\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n< protocols.relax.FastRelax: CMD: repeat 39.2475 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 39.2475 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 29.16 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 29.1065 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 29.2237 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 29.2225 5.4549e-05 5.4549e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 29.2225 5.4549e-05 5.4549e-05 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 31.505 5.4549e-05 5.4549e-05 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 31.505 5.4549e-05 5.4549e-05 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 31.665 5.4549e-05 5.4549e-05 0.154\r\n< protocols.relax.FastRelax: CMD: min 31.6645 4.05373e-05 4.05373e-05 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 31.6645 4.05373e-05 4.05373e-05 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 34.6401 4.05373e-05 4.05373e-05 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 34.6401 4.05373e-05 4.05373e-05 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 34.8747 4.05373e-05 4.05373e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: min 34.8734 2.44373e-05 2.44373e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 34.8734 2.44373e-05 2.44373e-05 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 39.3406 2.44373e-05 2.44373e-05 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 39.3406 2.44373e-05 2.44373e-05 0.55\r\n< protocols.relax.FastRelax: CMD: min 33.0661 0.301498 0.301498 0.55\r\n< protocols.relax.FastRelax: MRP: 0 33.0661 33.0661 0.301498 0.301498 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 33.0661 0.301498 0.301498 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 33.0661 0.301498 0.301498 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 2\t--\t19.0999\t2\t1\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 4 root: CP2\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n470,471c294,310\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 15.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 4 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 3 root: CP2\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 9.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 9.\r\n490,492c329,331\r\n< protocols.relax.FastRelax: CMD: repeat 3511.55 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 3511.55 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2003.4 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 2231.55 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 2231.55 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 1967.57 0 0 0.022\r\n496,505c335,341\r\n< core.pack.pack_rotamers: built 22 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 1916.17 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1933 0 0 0.02805\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -0.620763 Finite Diff= 1.22522e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 9.70756e-07 Deriv= -61.7674 Finite Diff= 940298\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#72\r\n< protocols.relax.FastRelax: CMD: min 32.8152 0.685273 0.685273 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32.8152 0.685273 0.685273 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 77.1972 0.685273 0.685273 0.14575\r\n---\r\n> core.pack.pack_rotamers: built 17 rotamers at 8 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 1878.2 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 1880.98 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 37.2092 0.433817 0.433817 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 37.2092 0.433817 0.433817 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 53.9969 0.433817 0.433817 0.14575\r\n509c345\r\n< core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 18 rotamers at 8 positions.\r\n511,518c347,351\r\n< protocols.relax.FastRelax: CMD: repack 74.4412 0.685273 0.685273 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 77.4593 0.685273 0.685273 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -19.1468 Finite Diff= 8.39764e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 2.36492e-07 Deriv= -1040.75 Finite Diff= 2.64554e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#30\r\n< protocols.relax.FastRelax: CMD: min 64.4993 0.827052 0.827052 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 64.4993 0.827052 0.827052 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 100.229 0.827052 0.827052 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 53.9969 0.433817 0.433817 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 55.1736 0.433817 0.433817 0.154\r\n> protocols.relax.FastRelax: CMD: min 36.7698 0.866991 0.866991 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 36.7698 0.866991 0.866991 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 42.1445 0.866991 0.866991 0.30745\r\n522c355\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n524,531c357,361\r\n< protocols.relax.FastRelax: CMD: repack 100.229 0.827052 0.827052 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 103.046 0.827052 0.827052 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 9.53674e-09 Deriv= -1666 Finite Diff= 6.56055e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.86919e-07 Deriv= -1666 Finite Diff= 3.34709e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#5\r\n< protocols.relax.FastRelax: CMD: min 103.046 0.827052 0.827052 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 103.046 0.827052 0.827052 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 156.704 0.827052 0.827052 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 42.0608 0.866991 0.866991 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 42.4839 0.866991 0.866991 0.31955\r\n> protocols.relax.FastRelax: CMD: min 42.4679 0.867053 0.867053 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 42.4679 0.867053 0.867053 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 50.5233 0.867053 0.867053 0.55\r\n535c365\r\n< core.pack.pack_rotamers: built 18 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n537,544c367,371\r\n< protocols.relax.FastRelax: CMD: repack 156.704 0.827052 0.827052 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -3532.88 Finite Diff= 1.64013e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.28359e-07 Deriv= -3532.88 Finite Diff= 4.87406e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 156.704 0.827052 0.827052 0.55\r\n< protocols.relax.FastRelax: MRP: 0 156.704 156.704 0.827052 0.827052 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 156.704 0.827052 0.827052 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 156.704 0.827052 0.827052 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 50.5233 0.867053 0.867053 0.55\r\n> protocols.relax.FastRelax: CMD: min 50.5228 0.867061 0.867061 0.55\r\n> protocols.relax.FastRelax: MRP: 0 50.5228 50.5228 0.867061 0.867061 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 50.5228 0.867061 0.867061 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 50.5228 0.867061 0.867061 0.55\r\n553c380\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 15.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 9.\r\n559,561c386,388\r\n< protocols.relax.FastRelax: CMD: repeat 168.624 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 168.624 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 45.6841 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 60.709 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 60.709 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 42.2528 0 0 0.022\r\n567,574c394,398\r\n< protocols.relax.FastRelax: CMD: repack 45.6712 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 47.0942 0 0 0.02805\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -844.124 Finite Diff= 1.64016e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 2.62595e-07 Deriv= -844.124 Finite Diff= 2.38257e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 47.0942 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 47.0942 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 74.7782 0 0 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 42.2528 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 42.4643 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 42.464 1.44904e-05 1.44904e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 42.464 1.44904e-05 1.44904e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 46.5783 1.44904e-05 1.44904e-05 0.14575\r\n578c402\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n580,587c404,408\r\n< protocols.relax.FastRelax: CMD: repack 74.7782 0 0 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 76.7186 0 0 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -1197.73 Finite Diff= 1.64016e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 2.20451e-07 Deriv= -1197.73 Finite Diff= 2.83804e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 76.7186 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 76.7186 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 112.811 0 0 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 46.5783 1.44904e-05 1.44904e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 46.8667 1.44904e-05 1.44904e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 46.8666 1.18923e-05 1.18923e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 46.8666 1.18923e-05 1.18923e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 52.2306 1.18923e-05 1.18923e-05 0.30745\r\n591c412\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n593,600c414,418\r\n< protocols.relax.FastRelax: CMD: repack 112.811 0 0 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 115.657 0 0 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -2183.53 Finite Diff= 1.64015e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.63272e-07 Deriv= -2183.53 Finite Diff= 3.83189e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 115.657 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 115.657 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 169.861 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 52.2306 1.18923e-05 1.18923e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 52.6535 1.18923e-05 1.18923e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 52.6534 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 52.6534 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 60.7086 0 0 0.55\r\n604c422\r\n< core.pack.pack_rotamers: built 18 rotamers at 8 positions.\r\n---\r\n> core.pack.pack_rotamers: built 21 rotamers at 8 positions.\r\n606,613c424,428\r\n< protocols.relax.FastRelax: CMD: repack 169.861 0 0 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -4541.07 Finite Diff= 1.64012e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.13217e-07 Deriv= -4541.07 Finite Diff= 5.52588e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 169.861 0 0 0.55\r\n< protocols.relax.FastRelax: MRP: 0 169.861 169.861 0 0 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 169.861 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 169.861 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 60.7086 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: min 54.5201 0.324299 0.324299 0.55\r\n> protocols.relax.FastRelax: MRP: 0 54.5201 54.5201 0.324299 0.324299 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 54.5201 0.324299 0.324299 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 54.5201 0.324299 0.324299 0.55\r\n617c432\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3\t--\t154.117\t1\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 3\t--\t40.5418\t1\t1\r\n639,892c454,456\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 62.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 128.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 358.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 390.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 390.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 397.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 584.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 597.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 2 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 2\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:2\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n< protocols.relax.FastRelax: CMD: repeat 3656.2 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 3656.2 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1985.02 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 1882.97 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1898.08 0 0 0.02805\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.72529e-09 Deriv= -5.88689 Finite Diff= 4.21832e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 5.77103e-09 Deriv= -424.964 Finite Diff= 2.72299e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.70096e-07 Deriv= -424.964 Finite Diff= 4.246e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#49\r\n< protocols.relax.FastRelax: CMD: min 28.0043 0.327592 0.327592 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 28.0043 0.327592 0.327592 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 105.219 0.327592 0.327592 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 105.219 0.327592 0.327592 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 110.631 0.327592 0.327592 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -1385.1 Finite Diff= 4.11944e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 2.04998e-07 Deriv= -1385.1 Finite Diff= 7.66554e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 110.631 0.327592 0.327592 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 110.631 0.327592 0.327592 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 211.298 0.327592 0.327592 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 211.298 0.327592 0.327592 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 219.236 0.327592 0.327592 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -5698.34 Finite Diff= 4.11939e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.01068e-07 Deriv= -5698.34 Finite Diff= 1.55478e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 219.236 0.327592 0.327592 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 219.236 0.327592 0.327592 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 370.418 0.327592 0.327592 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 18 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 370.418 0.327592 0.327592 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -17473.9 Finite Diff= 4.11928e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 5.77158e-08 Deriv= -17473.9 Finite Diff= 2.72256e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 370.418 0.327592 0.327592 0.55\r\n< protocols.relax.FastRelax: MRP: 0 370.418 370.418 0.327592 0.327592 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 370.418 0.327592 0.327592 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 370.418 0.327592 0.327592 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 597.\r\n< protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n< protocols.cyclic_peptide.crosslinker.util: Setting up thioether lariat covalent bond from VAL1, atom CP2 to residue CYS8, atom SG .\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n< protocols.relax.FastRelax: CMD: repeat 385.009 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 385.009 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 38.6276 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 20 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 38.6276 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 42.5966 0 0 0.02805\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -434.252 Finite Diff= 4.11945e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.66116e-07 Deriv= -434.252 Finite Diff= 4.29216e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 42.5966 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 42.5966 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 119.811 0 0 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 119.811 0 0 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 125.223 0 0 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -1843.44 Finite Diff= 4.11943e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.77695e-07 Deriv= -1843.44 Finite Diff= 8.8433e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 125.223 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 125.223 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 225.89 0 0 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 19 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 225.89 0 0 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 233.828 0 0 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -6747.62 Finite Diff= 4.11938e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 9.28784e-08 Deriv= -6747.62 Finite Diff= 1.69187e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 233.828 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 233.828 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 385.009 0 0 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for AIB\r\n< core.pack.rotamer_set.RotamerSet_: Using simple Rotamer generation logic for B3A\r\n< core.pack.pack_rotamers: built 18 rotamers at 8 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 385.009 0 0 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -19345.8 Finite Diff= 4.11926e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 5.48526e-08 Deriv= -19345.8 Finite Diff= 2.86466e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 385.009 0 0 0.55\r\n< protocols.relax.FastRelax: MRP: 0 385.009 385.009 0 0 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 385.009 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 385.009 0 0 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 4\t--\t370.873\t1\t1\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 5 root: CP2\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n914c478\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 5 root: CP2\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 VAL:AcetylatedNtermConnectionProteinFull anchor: SG 4 root: CP2\r\n917c481\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5 jobs attempted. 4 jobs returned solutions.\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5 jobs attempted. 2 jobs returned solutions.\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat/S_0001.pdb /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_beta_thioether_lariat/S_0001.pdb\r\n11,136c11,136\r\n< ATOM 1 N VAL A 1 -1.477 0.783 3.095 1.00 0.00 N \r\n< ATOM 2 CA VAL A 1 -1.948 1.815 2.180 1.00 0.00 C \r\n< ATOM 3 C VAL A 1 -0.795 2.416 1.387 1.00 0.00 C \r\n< ATOM 4 O VAL A 1 -1.000 3.270 0.525 1.00 0.00 O \r\n< ATOM 5 CO VAL A 1 -2.243 -0.268 3.453 1.00 0.00 C \r\n< ATOM 6 OP1 VAL A 1 -1.854 -1.135 4.193 1.00 0.00 O \r\n< ATOM 7 CP2 VAL A 1 -3.646 -0.283 2.886 1.00 0.00 C \r\n< ATOM 8 CB VAL A 1 -2.668 2.932 2.960 1.00 0.00 C \r\n< ATOM 9 CG1 VAL A 1 -3.839 2.362 3.746 1.00 0.00 C \r\n< ATOM 10 CG2 VAL A 1 -1.686 3.632 3.886 1.00 0.00 C \r\n< ATOM 11 H VAL A 1 -0.544 0.852 3.477 1.00 0.00 H \r\n< ATOM 12 HA VAL A 1 -2.654 1.364 1.483 1.00 0.00 H \r\n< ATOM 13 1HP2 VAL A 1 -3.773 0.377 2.037 1.00 0.00 H \r\n< ATOM 14 2HP2 VAL A 1 -3.884 -1.297 2.580 1.00 0.00 H \r\n< ATOM 15 HB VAL A 1 -3.076 3.652 2.251 1.00 0.00 H \r\n< ATOM 16 1HG1 VAL A 1 -4.336 3.165 4.291 1.00 0.00 H \r\n< ATOM 17 2HG1 VAL A 1 -4.547 1.898 3.060 1.00 0.00 H \r\n< ATOM 18 3HG1 VAL A 1 -3.475 1.617 4.453 1.00 0.00 H \r\n< ATOM 19 1HG2 VAL A 1 -2.201 4.421 4.434 1.00 0.00 H \r\n< ATOM 20 2HG2 VAL A 1 -1.273 2.911 4.592 1.00 0.00 H \r\n< ATOM 21 3HG2 VAL A 1 -0.878 4.068 3.298 1.00 0.00 H \r\n< HETATM 22 N B3P A 2 0.419 1.965 1.683 1.00 0.00 N \r\n< HETATM 23 CA B3P A 2 1.463 1.852 0.671 1.00 0.00 C \r\n< HETATM 24 CM B3P A 2 1.778 3.207 0.051 1.00 0.00 C \r\n< HETATM 25 C B3P A 2 1.336 3.263 -1.405 1.00 0.00 C \r\n< HETATM 26 O B3P A 2 1.961 2.659 -2.277 1.00 0.00 O \r\n< HETATM 27 CB B3P A 2 2.620 1.234 1.458 1.00 0.00 C \r\n< HETATM 28 CG B3P A 2 2.500 1.812 2.842 1.00 0.00 C \r\n< HETATM 29 CD B3P A 2 1.145 2.474 2.878 1.00 0.00 C \r\n< HETATM 30 HA B3P A 2 1.161 1.256 -0.068 1.00 0.00 H \r\n< HETATM 31 1HM B3P A 2 2.850 3.395 0.085 1.00 0.00 H \r\n< HETATM 32 2HM B3P A 2 1.255 3.996 0.591 1.00 0.00 H \r\n< HETATM 33 1HB B3P A 2 3.578 1.486 0.979 1.00 0.00 H \r\n< HETATM 34 2HB B3P A 2 2.536 0.138 1.452 1.00 0.00 H \r\n< HETATM 35 1HG B3P A 2 3.317 2.525 3.028 1.00 0.00 H \r\n< HETATM 36 2HG B3P A 2 2.595 1.016 3.595 1.00 0.00 H \r\n< HETATM 37 1HD B3P A 2 1.268 3.566 2.827 1.00 0.00 H \r\n< HETATM 38 2HD B3P A 2 0.620 2.185 3.801 1.00 0.00 H \r\n< HETATM 39 N DIL A 3 0.256 3.992 -1.663 1.00 0.00 N \r\n< HETATM 40 CA DIL A 3 -0.282 4.114 -3.013 1.00 0.00 C \r\n< HETATM 41 C DIL A 3 -0.525 2.745 -3.635 1.00 0.00 C \r\n< HETATM 42 O DIL A 3 -0.204 2.517 -4.801 1.00 0.00 O \r\n< HETATM 43 CB DIL A 3 -1.595 4.919 -3.011 1.00 0.00 C \r\n< HETATM 44 CG1 DIL A 3 -1.319 6.390 -2.692 1.00 0.00 C \r\n< HETATM 45 CG2 DIL A 3 -2.303 4.784 -4.350 1.00 0.00 C \r\n< HETATM 46 CD1 DIL A 3 -2.563 7.192 -2.385 1.00 0.00 C \r\n< HETATM 47 H DIL A 3 -0.205 4.474 -0.905 1.00 0.00 H \r\n< HETATM 48 HA DIL A 3 0.445 4.643 -3.628 1.00 0.00 H \r\n< HETATM 49 HB DIL A 3 -2.250 4.543 -2.225 1.00 0.00 H \r\n< HETATM 50 1HG1 DIL A 3 -0.812 6.856 -3.536 1.00 0.00 H \r\n< HETATM 51 2HG1 DIL A 3 -0.651 6.458 -1.833 1.00 0.00 H \r\n< HETATM 52 1HG2 DIL A 3 -3.229 5.359 -4.331 1.00 0.00 H \r\n< HETATM 53 2HG2 DIL A 3 -2.531 3.736 -4.537 1.00 0.00 H \r\n< HETATM 54 3HG2 DIL A 3 -1.657 5.162 -5.143 1.00 0.00 H \r\n< HETATM 55 1HD1 DIL A 3 -2.287 8.225 -2.169 1.00 0.00 H \r\n< HETATM 56 2HD1 DIL A 3 -3.069 6.763 -1.519 1.00 0.00 H \r\n< HETATM 57 3HD1 DIL A 3 -3.232 7.169 -3.245 1.00 0.00 H \r\n< HETATM 58 N AIB A 4 -1.095 1.837 -2.850 1.00 0.00 N \r\n< HETATM 59 CA AIB A 4 -0.975 0.409 -3.118 1.00 0.00 C \r\n< HETATM 60 C AIB A 4 -1.997 -0.045 -4.152 1.00 0.00 C \r\n< HETATM 61 O AIB A 4 -2.927 -0.786 -3.835 1.00 0.00 O \r\n< HETATM 62 CB1 AIB A 4 -1.204 -0.359 -1.809 1.00 0.00 C \r\n< HETATM 63 CB2 AIB A 4 0.439 0.124 -3.645 1.00 0.00 C \r\n< HETATM 64 H AIB A 4 -1.625 2.144 -2.047 1.00 0.00 H \r\n< HETATM 65 1HB1 AIB A 4 -2.164 -0.120 -1.388 1.00 0.00 H \r\n< HETATM 66 2HB1 AIB A 4 -1.167 -1.430 -1.977 1.00 0.00 H \r\n< HETATM 67 3HB1 AIB A 4 -0.449 -0.098 -1.076 1.00 0.00 H \r\n< HETATM 68 1HB2 AIB A 4 1.183 0.454 -2.943 1.00 0.00 H \r\n< HETATM 69 2HB2 AIB A 4 0.582 -0.938 -3.814 1.00 0.00 H \r\n< HETATM 70 3HB2 AIB A 4 0.611 0.648 -4.579 1.00 0.00 H \r\n< HETATM 71 N DLE A 5 -1.818 0.403 -5.390 1.00 0.00 N \r\n< HETATM 72 CA DLE A 5 -2.609 -0.098 -6.508 1.00 0.00 C \r\n< HETATM 73 C DLE A 5 -3.914 0.675 -6.649 1.00 0.00 C \r\n< HETATM 74 O DLE A 5 -4.431 0.843 -7.754 1.00 0.00 O \r\n< HETATM 75 CB DLE A 5 -1.806 -0.001 -7.811 1.00 0.00 C \r\n< HETATM 76 CG DLE A 5 -0.492 -0.792 -7.842 1.00 0.00 C \r\n< HETATM 77 CD1 DLE A 5 0.216 -0.548 -9.169 1.00 0.00 C \r\n< HETATM 78 CD2 DLE A 5 -0.784 -2.271 -7.642 1.00 0.00 C \r\n< HETATM 79 H DLE A 5 -1.117 1.109 -5.561 1.00 0.00 H \r\n< HETATM 80 HA DLE A 5 -2.849 -1.144 -6.320 1.00 0.00 H \r\n< HETATM 81 1HB DLE A 5 -1.567 1.045 -7.994 1.00 0.00 H \r\n< HETATM 82 2HB DLE A 5 -2.429 -0.359 -8.630 1.00 0.00 H \r\n< HETATM 83 HG DLE A 5 0.164 -0.440 -7.045 1.00 0.00 H \r\n< HETATM 84 1HD1 DLE A 5 1.150 -1.110 -9.191 1.00 0.00 H \r\n< HETATM 85 2HD1 DLE A 5 0.430 0.515 -9.277 1.00 0.00 H \r\n< HETATM 86 3HD1 DLE A 5 -0.424 -0.875 -9.987 1.00 0.00 H \r\n< HETATM 87 1HD2 DLE A 5 0.150 -2.833 -7.664 1.00 0.00 H \r\n< HETATM 88 2HD2 DLE A 5 -1.439 -2.624 -8.440 1.00 0.00 H \r\n< HETATM 89 3HD2 DLE A 5 -1.274 -2.418 -6.680 1.00 0.00 H \r\n< HETATM 90 N B3A A 6 -4.443 1.145 -5.525 1.00 0.00 N \r\n< HETATM 91 CA B3A A 6 -5.804 1.664 -5.476 1.00 0.00 C \r\n< HETATM 92 CM B3A A 6 -5.976 2.655 -4.333 1.00 0.00 C \r\n< HETATM 93 C B3A A 6 -5.346 2.130 -3.049 1.00 0.00 C \r\n< HETATM 94 O B3A A 6 -4.224 1.624 -3.059 1.00 0.00 O \r\n< HETATM 95 CB B3A A 6 -6.808 0.518 -5.335 1.00 0.00 C \r\n< HETATM 96 H B3A A 6 -3.887 1.143 -4.681 1.00 0.00 H \r\n< HETATM 97 HA B3A A 6 -6.010 2.193 -6.407 1.00 0.00 H \r\n< HETATM 98 1HM B3A A 6 -5.495 3.601 -4.580 1.00 0.00 H \r\n< HETATM 99 2HM B3A A 6 -7.034 2.827 -4.141 1.00 0.00 H \r\n< HETATM 100 1HB B3A A 6 -7.819 0.924 -5.300 1.00 0.00 H \r\n< HETATM 101 2HB B3A A 6 -6.716 -0.154 -6.188 1.00 0.00 H \r\n< HETATM 102 3HB B3A A 6 -6.607 -0.030 -4.416 1.00 0.00 H \r\n< HETATM 103 N DPP A 7 -6.075 2.253 -1.945 1.00 0.00 N \r\n< HETATM 104 CA DPP A 7 -5.545 1.900 -0.633 1.00 0.00 C \r\n< HETATM 105 C DPP A 7 -6.655 1.446 0.306 1.00 0.00 C \r\n< HETATM 106 O DPP A 7 -7.816 1.820 0.137 1.00 0.00 O \r\n< HETATM 107 CB DPP A 7 -4.792 3.078 -0.032 1.00 0.00 C \r\n< HETATM 108 NG DPP A 7 -5.723 4.250 0.202 1.00 0.00 N \r\n< HETATM 109 H DPP A 7 -7.021 2.600 -2.016 1.00 0.00 H \r\n< HETATM 110 HA DPP A 7 -4.853 1.067 -0.761 1.00 0.00 H \r\n< HETATM 111 1HB DPP A 7 -4.000 3.390 -0.713 1.00 0.00 H \r\n< HETATM 112 2HB DPP A 7 -4.355 2.782 0.922 1.00 0.00 H \r\n< HETATM 113 1HG DPP A 7 -6.361 4.061 0.963 1.00 0.00 H \r\n< HETATM 114 2HG DPP A 7 -6.281 4.445 -0.623 1.00 0.00 H \r\n< HETATM 115 3HG DPP A 7 -5.212 5.089 0.442 1.00 0.00 H \r\n< ATOM 116 N CYS A 8 -6.292 0.638 1.296 1.00 0.00 N \r\n< ATOM 117 CA CYS A 8 -7.145 0.418 2.458 1.00 0.00 C \r\n< ATOM 118 C CYS A 8 -7.508 1.735 3.132 1.00 0.00 C \r\n< ATOM 119 O CYS A 8 -6.740 2.696 3.093 1.00 0.00 O \r\n< ATOM 120 OXT CYS A 8 -8.554 1.845 3.710 1.00 0.00 O \r\n< ATOM 121 CB CYS A 8 -6.451 -0.492 3.470 1.00 0.00 C \r\n< ATOM 122 SG CYS A 8 -4.899 0.173 4.120 1.00 0.00 S \r\n< ATOM 123 H CYS A 8 -5.401 0.165 1.243 1.00 0.00 H \r\n< ATOM 124 HA CYS A 8 -8.063 -0.067 2.125 1.00 0.00 H \r\n< ATOM 125 1HB CYS A 8 -7.118 -0.675 4.313 1.00 0.00 H \r\n< ATOM 126 2HB CYS A 8 -6.237 -1.455 3.007 1.00 0.00 H \r\n---\r\n> ATOM 1 N VAL A 1 2.233 -0.855 -0.663 1.00 0.00 N \r\n> ATOM 2 CA VAL A 1 1.218 0.148 -0.363 1.00 0.00 C \r\n> ATOM 3 C VAL A 1 1.837 1.532 -0.213 1.00 0.00 C \r\n> ATOM 4 O VAL A 1 2.422 2.066 -1.155 1.00 0.00 O \r\n> ATOM 5 CO VAL A 1 1.965 -1.956 -1.394 1.00 0.00 C \r\n> ATOM 6 OP1 VAL A 1 0.879 -2.176 -1.863 1.00 0.00 O \r\n> ATOM 7 CP2 VAL A 1 3.129 -2.899 -1.615 1.00 0.00 C \r\n> ATOM 8 CB VAL A 1 0.470 -0.220 0.933 1.00 0.00 C \r\n> ATOM 9 CG1 VAL A 1 -0.641 -1.217 0.641 1.00 0.00 C \r\n> ATOM 10 CG2 VAL A 1 1.447 -0.784 1.952 1.00 0.00 C \r\n> ATOM 11 H VAL A 1 3.172 -0.724 -0.312 1.00 0.00 H \r\n> ATOM 12 HA VAL A 1 0.502 0.172 -1.185 1.00 0.00 H \r\n> ATOM 13 1HP2 VAL A 1 3.943 -2.745 -0.918 1.00 0.00 H \r\n> ATOM 14 2HP2 VAL A 1 2.771 -3.918 -1.515 1.00 0.00 H \r\n> ATOM 15 HB VAL A 1 -0.001 0.677 1.336 1.00 0.00 H \r\n> ATOM 16 1HG1 VAL A 1 -1.160 -1.465 1.568 1.00 0.00 H \r\n> ATOM 17 2HG1 VAL A 1 -1.348 -0.779 -0.063 1.00 0.00 H \r\n> ATOM 18 3HG1 VAL A 1 -0.214 -2.123 0.212 1.00 0.00 H \r\n> ATOM 19 1HG2 VAL A 1 0.912 -1.041 2.866 1.00 0.00 H \r\n> ATOM 20 2HG2 VAL A 1 1.922 -1.677 1.546 1.00 0.00 H \r\n> ATOM 21 3HG2 VAL A 1 2.210 -0.038 2.177 1.00 0.00 H \r\n> HETATM 22 N B3P A 2 1.705 2.108 0.977 1.00 0.00 N \r\n> HETATM 23 CA B3P A 2 1.377 3.522 1.111 1.00 0.00 C \r\n> HETATM 24 CM B3P A 2 -0.065 3.794 0.702 1.00 0.00 C \r\n> HETATM 25 C B3P A 2 -0.147 4.276 -0.741 1.00 0.00 C \r\n> HETATM 26 O B3P A 2 0.772 4.924 -1.242 1.00 0.00 O \r\n> HETATM 27 CB B3P A 2 1.675 3.791 2.587 1.00 0.00 C \r\n> HETATM 28 CG B3P A 2 2.854 2.915 2.911 1.00 0.00 C \r\n> HETATM 29 CD B3P A 2 3.164 2.181 1.630 1.00 0.00 C \r\n> HETATM 30 HA B3P A 2 1.958 4.067 0.513 1.00 0.00 H \r\n> HETATM 31 1HM B3P A 2 -0.497 4.566 1.339 1.00 0.00 H \r\n> HETATM 32 2HM B3P A 2 -0.656 2.883 0.785 1.00 0.00 H \r\n> HETATM 33 1HB B3P A 2 0.793 3.551 3.199 1.00 0.00 H \r\n> HETATM 34 2HB B3P A 2 1.890 4.859 2.739 1.00 0.00 H \r\n> HETATM 35 1HG B3P A 2 2.604 2.230 3.734 1.00 0.00 H \r\n> HETATM 36 2HG B3P A 2 3.700 3.529 3.255 1.00 0.00 H \r\n> HETATM 37 1HD B3P A 2 3.587 1.193 1.866 1.00 0.00 H \r\n> HETATM 38 2HD B3P A 2 3.871 2.772 1.029 1.00 0.00 H \r\n> HETATM 39 N DIL A 3 -1.252 3.956 -1.405 1.00 0.00 N \r\n> HETATM 40 CA DIL A 3 -1.374 4.177 -2.841 1.00 0.00 C \r\n> HETATM 41 C DIL A 3 -1.499 2.858 -3.592 1.00 0.00 C \r\n> HETATM 42 O DIL A 3 -0.853 2.654 -4.620 1.00 0.00 O \r\n> HETATM 43 CB DIL A 3 -2.591 5.066 -3.158 1.00 0.00 C \r\n> HETATM 44 CG1 DIL A 3 -2.424 6.446 -2.517 1.00 0.00 C \r\n> HETATM 45 CG2 DIL A 3 -2.779 5.193 -4.662 1.00 0.00 C \r\n> HETATM 46 CD1 DIL A 3 -3.662 7.311 -2.599 1.00 0.00 C \r\n> HETATM 47 H DIL A 3 -2.028 3.549 -0.901 1.00 0.00 H \r\n> HETATM 48 HA DIL A 3 -0.476 4.684 -3.190 1.00 0.00 H \r\n> HETATM 49 HB DIL A 3 -3.487 4.624 -2.725 1.00 0.00 H \r\n> HETATM 50 1HG1 DIL A 3 -1.605 6.976 -3.001 1.00 0.00 H \r\n> HETATM 51 2HG1 DIL A 3 -2.161 6.330 -1.465 1.00 0.00 H \r\n> HETATM 52 1HG2 DIL A 3 -3.642 5.826 -4.868 1.00 0.00 H \r\n> HETATM 53 2HG2 DIL A 3 -2.941 4.206 -5.093 1.00 0.00 H \r\n> HETATM 54 3HG2 DIL A 3 -1.888 5.640 -5.103 1.00 0.00 H \r\n> HETATM 55 1HD1 DIL A 3 -3.466 8.272 -2.124 1.00 0.00 H \r\n> HETATM 56 2HD1 DIL A 3 -4.487 6.815 -2.089 1.00 0.00 H \r\n> HETATM 57 3HD1 DIL A 3 -3.924 7.471 -3.644 1.00 0.00 H \r\n> HETATM 58 N AIB A 4 -2.335 1.964 -3.073 1.00 0.00 N \r\n> HETATM 59 CA AIB A 4 -2.861 0.858 -3.864 1.00 0.00 C \r\n> HETATM 60 C AIB A 4 -1.856 -0.284 -3.951 1.00 0.00 C \r\n> HETATM 61 O AIB A 4 -2.084 -1.366 -3.411 1.00 0.00 O \r\n> HETATM 62 CB1 AIB A 4 -3.171 1.367 -5.279 1.00 0.00 C \r\n> HETATM 63 CB2 AIB A 4 -4.149 0.348 -3.204 1.00 0.00 C \r\n> HETATM 64 H AIB A 4 -2.612 2.053 -2.106 1.00 0.00 H \r\n> HETATM 65 1HB1 AIB A 4 -2.294 1.791 -5.734 1.00 0.00 H \r\n> HETATM 66 2HB1 AIB A 4 -3.523 0.560 -5.912 1.00 0.00 H \r\n> HETATM 67 3HB1 AIB A 4 -3.931 2.139 -5.249 1.00 0.00 H \r\n> HETATM 68 1HB2 AIB A 4 -4.870 1.141 -3.110 1.00 0.00 H \r\n> HETATM 69 2HB2 AIB A 4 -4.596 -0.447 -3.789 1.00 0.00 H \r\n> HETATM 70 3HB2 AIB A 4 -3.944 -0.029 -2.208 1.00 0.00 H \r\n> HETATM 71 N DLE A 5 -0.744 -0.036 -4.634 1.00 0.00 N \r\n> HETATM 72 CA DLE A 5 0.336 -1.012 -4.719 1.00 0.00 C \r\n> HETATM 73 C DLE A 5 -0.130 -2.291 -5.401 1.00 0.00 C \r\n> HETATM 74 O DLE A 5 -0.746 -2.250 -6.466 1.00 0.00 O \r\n> HETATM 75 CB DLE A 5 1.525 -0.420 -5.487 1.00 0.00 C \r\n> HETATM 76 CG DLE A 5 2.528 0.380 -4.646 1.00 0.00 C \r\n> HETATM 77 CD1 DLE A 5 1.874 1.668 -4.164 1.00 0.00 C \r\n> HETATM 78 CD2 DLE A 5 3.767 0.674 -5.478 1.00 0.00 C \r\n> HETATM 79 H DLE A 5 -0.644 0.851 -5.106 1.00 0.00 H \r\n> HETATM 80 HA DLE A 5 0.659 -1.259 -3.709 1.00 0.00 H \r\n> HETATM 81 1HB DLE A 5 1.143 0.240 -6.264 1.00 0.00 H \r\n> HETATM 82 2HB DLE A 5 2.069 -1.234 -5.966 1.00 0.00 H \r\n> HETATM 83 HG DLE A 5 2.811 -0.200 -3.767 1.00 0.00 H \r\n> HETATM 84 1HD1 DLE A 5 2.587 2.236 -3.567 1.00 0.00 H \r\n> HETATM 85 2HD1 DLE A 5 1.002 1.427 -3.556 1.00 0.00 H \r\n> HETATM 86 3HD1 DLE A 5 1.565 2.262 -5.023 1.00 0.00 H \r\n> HETATM 87 1HD2 DLE A 5 4.481 1.243 -4.880 1.00 0.00 H \r\n> HETATM 88 2HD2 DLE A 5 3.486 1.255 -6.357 1.00 0.00 H \r\n> HETATM 89 3HD2 DLE A 5 4.225 -0.263 -5.794 1.00 0.00 H \r\n> HETATM 90 N B3A A 6 0.167 -3.428 -4.781 1.00 0.00 N \r\n> HETATM 91 CA B3A A 6 -0.024 -4.724 -5.423 1.00 0.00 C \r\n> HETATM 92 CM B3A A 6 -0.206 -5.829 -4.390 1.00 0.00 C \r\n> HETATM 93 C B3A A 6 0.834 -5.724 -3.282 1.00 0.00 C \r\n> HETATM 94 O B3A A 6 1.090 -4.640 -2.758 1.00 0.00 O \r\n> HETATM 95 CB B3A A 6 1.161 -5.047 -6.336 1.00 0.00 C \r\n> HETATM 96 H B3A A 6 0.534 -3.394 -3.841 1.00 0.00 H \r\n> HETATM 97 HA B3A A 6 -0.928 -4.684 -6.029 1.00 0.00 H \r\n> HETATM 98 1HM B3A A 6 -1.192 -5.756 -3.933 1.00 0.00 H \r\n> HETATM 99 2HM B3A A 6 -0.096 -6.804 -4.863 1.00 0.00 H \r\n> HETATM 100 1HB B3A A 6 1.002 -6.017 -6.807 1.00 0.00 H \r\n> HETATM 101 2HB B3A A 6 1.247 -4.280 -7.105 1.00 0.00 H \r\n> HETATM 102 3HB B3A A 6 2.076 -5.075 -5.747 1.00 0.00 H \r\n> HETATM 103 N DPP A 7 1.432 -6.857 -2.930 1.00 0.00 N \r\n> HETATM 104 CA DPP A 7 2.439 -6.897 -1.876 1.00 0.00 C \r\n> HETATM 105 C DPP A 7 3.699 -6.149 -2.290 1.00 0.00 C \r\n> HETATM 106 O DPP A 7 4.526 -5.794 -1.451 1.00 0.00 O \r\n> HETATM 107 CB DPP A 7 2.772 -8.338 -1.516 1.00 0.00 C \r\n> HETATM 108 NG DPP A 7 1.553 -9.055 -0.975 1.00 0.00 N \r\n> HETATM 109 H DPP A 7 1.182 -7.713 -3.404 1.00 0.00 H \r\n> HETATM 110 HA DPP A 7 2.029 -6.400 -0.997 1.00 0.00 H \r\n> HETATM 111 1HB DPP A 7 3.553 -8.351 -0.755 1.00 0.00 H \r\n> HETATM 112 2HB DPP A 7 3.123 -8.863 -2.405 1.00 0.00 H \r\n> HETATM 113 1HG DPP A 7 0.876 -9.224 -1.708 1.00 0.00 H \r\n> HETATM 114 2HG DPP A 7 1.093 -8.505 -0.257 1.00 0.00 H \r\n> HETATM 115 3HG DPP A 7 1.794 -9.953 -0.579 1.00 0.00 H \r\n> ATOM 116 N CYS A 8 3.840 -5.913 -3.590 1.00 0.00 N \r\n> ATOM 117 CA CYS A 8 4.985 -5.178 -4.115 1.00 0.00 C \r\n> ATOM 118 C CYS A 8 6.247 -6.031 -4.086 1.00 0.00 C \r\n> ATOM 119 O CYS A 8 6.401 -6.899 -3.227 1.00 0.00 O \r\n> ATOM 120 OXT CYS A 8 7.106 -5.860 -4.906 1.00 0.00 O \r\n> ATOM 121 CB CYS A 8 5.220 -3.901 -3.309 1.00 0.00 C \r\n> ATOM 122 SG CYS A 8 3.811 -2.767 -3.294 1.00 0.00 S \r\n> ATOM 123 H CYS A 8 3.136 -6.250 -4.231 1.00 0.00 H \r\n> ATOM 124 HA CYS A 8 4.775 -4.903 -5.149 1.00 0.00 H \r\n> ATOM 125 1HB CYS A 8 5.456 -4.160 -2.277 1.00 0.00 H \r\n> ATOM 126 2HB CYS A 8 6.079 -3.366 -3.716 1.00 0.00 H \r\n277,285c277,285\r\n< pose -25.0295 76.7168 11.7016 0.28259 0.19201 -0.55434 -9.52217 0 -1.90254 -0.7078 0 0 0 11.8824 9.31672 0.06169 0 9.86269 7.8656 0.72591 90.8917\r\n< VAL:AcetylatedNtermConnectionProteinFull_1 -5.22907 36.3605 1.15089 0.19994 -0.54576 -0.09479 -0.76503 0 0 0 0 0 0 6.01439 0.05227 0 0 2.64269 0 0 39.7861\r\n< DB3P_2 -2.68842 1.31682 0.76163 0.01224 0.10581 -0.04823 -0.54468 0 0 0 0 0 0 0.00356 4.68889 0 0 0 2.54105 0.72591 6.87458\r\n< DILE_3 -3.0906 1.37266 1.99375 0.02919 0.07405 -0.07088 -2.43077 0 0 0 0 0 0 2.93274 0.2481 -0.18029 0 2.30374 2.64941 0 5.83109\r\n< AIB_4 -4.12444 1.77558 1.63728 0.00566 0 -0.15152 -0.98509 0 0 0 0 0 0 0.40949 0 0 0 0 0.55666 0 -0.87638\r\n< DLEU_5 -1.73089 0.17853 0.97056 0.01919 0.1078 0.08889 -2.11902 0 0 0 0 0 0 0.77768 0.06857 0.11053 0 1.66147 1.03824 0 1.17154\r\n< B3A_6 -2.71547 0.39268 2.28839 0.01018 0.19243 -0.15801 -0.30917 0 0 0 0 0 0 0.17001 0 0 0 0 0.76252 0 0.63357\r\n< DPP_7 -2.93352 0.61522 1.31172 0.00299 0.16046 -0.24645 -0.8906 0 0 0 0 0 0 1.57454 1.15052 0.13146 0 0 0.24514 0 1.12148\r\n< CYS:CtermProteinFull:SidechainConjugation_8 -2.51703 34.7048 1.58735 0.00321 0.09723 0.12666 -1.47781 0 0 0 0 0 0 0 3.10836 0 0 3.25479 0.07256 0 38.9601\r\n---\r\n> pose -25.2338 14.853 10.32 0.106 0.47288 -0.52178 -0.36085 0 -1.27684 -1.98958 0 0 0 12.5317 9.82933 -0.55187 0 9.86269 1.69784 2.46429 32.203\r\n> VAL:AcetylatedNtermConnectionProteinFull_1 -5.7756 3.83215 2.24119 0.02984 -0.12502 -0.0593 0.31669 0 0 0 0 0 0 9.81976 4.3874 0 0 2.64269 0 0 17.3098\r\n> DB3P_2 -2.08046 1.73278 0.42447 0.01212 0.18193 -0.23096 0.34719 0 0 0 0 0 0 0.4877 1.23405 0 0 0 0.59264 2.46429 5.16575\r\n> DILE_3 -2.34677 1.96571 1.00053 0.02746 0.07159 -0.11984 -0.92187 0 0 0 0 0 0 1.40841 0.38144 -0.38569 0 2.30374 0.74454 0 4.12925\r\n> AIB_4 -2.32903 1.5402 0.8199 0.00573 0 -0.03917 -0.38728 0 0 0 0 0 0 0.09252 0 0 0 0 0.53519 0 0.23806\r\n> DLEU_5 -4.7433 1.75586 1.18029 0.01632 0.0684 -0.09755 -2.24592 0 0 0 0 0 0 0.70978 3.11665 -0.13702 0 1.66147 0.12423 0 1.4092\r\n> B3A_6 -3.15588 0.91036 2.24672 0.00989 0.19255 0.20644 0.6437 0 0 0 0 0 0 0.00114 0 0 0 0 -0.04641 0 1.00853\r\n> DPP_7 -1.59042 1.52046 1.02114 0.00234 0.05493 -0.10283 1.001 0 0 0 0 0 0 0.0124 0.12447 -0.02916 0 0 -0.01984 0 1.99449\r\n> CYS:CtermProteinFull:SidechainConjugation_8 -3.21238 1.5955 1.38573 0.00229 0.0285 -0.07858 0.88564 0 0 0 0 0 0 0 0.58532 0 0 3.25479 -0.2325 0 4.21429\r\n293c293\r\n< TOTAL_SCORE: 90.8917\r\n---\r\n> TOTAL_SCORE: 32.203\r\n295,303c295,303\r\n< TOTAL_WTD: fa_atr: -25.029 fa_rep: 76.717 fa_sol: 11.702 fa_intra_rep: 0.283 fa_intra_sol_xover4: 0.192 lk_ball_wtd: -0.554 fa_elec: -9.522 pro_close: 0.000 hbond_sr_bb: -1.903 hbond_lr_bb: -0.708 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 11.882 fa_dun: 9.317 p_aa_pp: 0.062 yhh_planarity: 0.000 ref: 9.863 rama_prepro: 7.866 ring_close: 0.726\r\n< RSD_WTD: 1 fa_atr: -5.229 fa_rep: 36.361 fa_sol: 1.151 fa_intra_rep: 0.200 fa_intra_sol_xover4: -0.546 lk_ball_wtd: -0.095 fa_elec: -0.765 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 6.014 fa_dun: 0.052 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 2.643 rama_prepro: 0.000 ring_close: 0.000\r\n< RSD_WTD: 2 fa_atr: -2.688 fa_rep: 1.317 fa_sol: 0.762 fa_intra_rep: 0.012 fa_intra_sol_xover4: 0.106 lk_ball_wtd: -0.048 fa_elec: -0.545 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.004 fa_dun: 4.689 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 2.541 ring_close: 0.726\r\n< RSD_WTD: 3 fa_atr: -3.091 fa_rep: 1.373 fa_sol: 1.994 fa_intra_rep: 0.029 fa_intra_sol_xover4: 0.074 lk_ball_wtd: -0.071 fa_elec: -2.431 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 2.933 fa_dun: 0.248 p_aa_pp: -0.180 yhh_planarity: 0.000 ref: 2.304 rama_prepro: 2.649 ring_close: 0.000\r\n< RSD_WTD: 4 fa_atr: -4.124 fa_rep: 1.776 fa_sol: 1.637 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.152 fa_elec: -0.985 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.409 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.557 ring_close: 0.000\r\n< RSD_WTD: 5 fa_atr: -1.731 fa_rep: 0.179 fa_sol: 0.971 fa_intra_rep: 0.019 fa_intra_sol_xover4: 0.108 lk_ball_wtd: 0.089 fa_elec: -2.119 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.778 fa_dun: 0.069 p_aa_pp: 0.111 yhh_planarity: 0.000 ref: 1.661 rama_prepro: 1.038 ring_close: 0.000\r\n< RSD_WTD: 6 fa_atr: -2.715 fa_rep: 0.393 fa_sol: 2.288 fa_intra_rep: 0.010 fa_intra_sol_xover4: 0.192 lk_ball_wtd: -0.158 fa_elec: -0.309 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.170 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.763 ring_close: 0.000\r\n< RSD_WTD: 7 fa_atr: -2.934 fa_rep: 0.615 fa_sol: 1.312 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.160 lk_ball_wtd: -0.246 fa_elec: -0.891 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.575 fa_dun: 1.151 p_aa_pp: 0.131 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.245 ring_close: 0.000\r\n< RSD_WTD: 8 fa_atr: -2.517 fa_rep: 34.705 fa_sol: 1.587 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.097 lk_ball_wtd: 0.127 fa_elec: -1.478 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 3.108 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 0.073 ring_close: 0.000\r\n---\r\n> TOTAL_WTD: fa_atr: -25.234 fa_rep: 14.853 fa_sol: 10.320 fa_intra_rep: 0.106 fa_intra_sol_xover4: 0.473 lk_ball_wtd: -0.522 fa_elec: -0.361 pro_close: 0.000 hbond_sr_bb: -1.277 hbond_lr_bb: -1.990 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 12.532 fa_dun: 9.829 p_aa_pp: -0.552 yhh_planarity: 0.000 ref: 9.863 rama_prepro: 1.698 ring_close: 2.464\r\n> RSD_WTD: 1 fa_atr: -5.776 fa_rep: 3.832 fa_sol: 2.241 fa_intra_rep: 0.030 fa_intra_sol_xover4: -0.125 lk_ball_wtd: -0.059 fa_elec: 0.317 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 9.820 fa_dun: 4.387 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 2.643 rama_prepro: 0.000 ring_close: 0.000\r\n> RSD_WTD: 2 fa_atr: -2.080 fa_rep: 1.733 fa_sol: 0.424 fa_intra_rep: 0.012 fa_intra_sol_xover4: 0.182 lk_ball_wtd: -0.231 fa_elec: 0.347 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.488 fa_dun: 1.234 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.593 ring_close: 2.464\r\n> RSD_WTD: 3 fa_atr: -2.347 fa_rep: 1.966 fa_sol: 1.001 fa_intra_rep: 0.027 fa_intra_sol_xover4: 0.072 lk_ball_wtd: -0.120 fa_elec: -0.922 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 1.408 fa_dun: 0.381 p_aa_pp: -0.386 yhh_planarity: 0.000 ref: 2.304 rama_prepro: 0.745 ring_close: 0.000\r\n> RSD_WTD: 4 fa_atr: -2.329 fa_rep: 1.540 fa_sol: 0.820 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.039 fa_elec: -0.387 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.093 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.535 ring_close: 0.000\r\n> RSD_WTD: 5 fa_atr: -4.743 fa_rep: 1.756 fa_sol: 1.180 fa_intra_rep: 0.016 fa_intra_sol_xover4: 0.068 lk_ball_wtd: -0.098 fa_elec: -2.246 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.710 fa_dun: 3.117 p_aa_pp: -0.137 yhh_planarity: 0.000 ref: 1.661 rama_prepro: 0.124 ring_close: 0.000\r\n> RSD_WTD: 6 fa_atr: -3.156 fa_rep: 0.910 fa_sol: 2.247 fa_intra_rep: 0.010 fa_intra_sol_xover4: 0.193 lk_ball_wtd: 0.206 fa_elec: 0.644 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.001 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: -0.046 ring_close: 0.000\r\n> RSD_WTD: 7 fa_atr: -1.590 fa_rep: 1.520 fa_sol: 1.021 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.055 lk_ball_wtd: -0.103 fa_elec: 1.001 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.012 fa_dun: 0.124 p_aa_pp: -0.029 yhh_planarity: 0.000 ref: 0.000 rama_prepro: -0.020 ring_close: 0.000\r\n> RSD_WTD: 8 fa_atr: -3.212 fa_rep: 1.595 fa_sol: 1.386 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.029 lk_ball_wtd: -0.079 fa_elec: 0.886 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.585 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 3.255 rama_prepro: -0.233 ring_close: 0.000\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat: S_0002.pdb\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat/S_0003.pdb /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_beta_thioether_lariat/S_0003.pdb\r\n10,136c10,136\r\n< LINK CP2 VAL A 1 SG CYS A 8 1.81 \r\n< ATOM 1 N VAL A 1 -1.018 4.950 -3.100 1.00 0.00 N \r\n< ATOM 2 CA VAL A 1 -0.798 4.141 -1.907 1.00 0.00 C \r\n< ATOM 3 C VAL A 1 0.576 4.408 -1.307 1.00 0.00 C \r\n< ATOM 4 O VAL A 1 0.823 5.476 -0.747 1.00 0.00 O \r\n< ATOM 5 CO VAL A 1 -2.246 5.366 -3.472 1.00 0.00 C \r\n< ATOM 6 OP1 VAL A 1 -2.433 6.051 -4.445 1.00 0.00 O \r\n< ATOM 7 CP2 VAL A 1 -3.392 4.899 -2.601 1.00 0.00 C \r\n< ATOM 8 CB VAL A 1 -0.925 2.644 -2.246 1.00 0.00 C \r\n< ATOM 9 CG1 VAL A 1 -2.389 2.245 -2.356 1.00 0.00 C \r\n< ATOM 10 CG2 VAL A 1 -0.184 2.341 -3.539 1.00 0.00 C \r\n< ATOM 11 H VAL A 1 -0.227 5.209 -3.671 1.00 0.00 H \r\n< ATOM 12 HA VAL A 1 -1.558 4.399 -1.169 1.00 0.00 H \r\n< ATOM 13 1HP2 VAL A 1 -4.302 5.467 -2.749 1.00 0.00 H \r\n< ATOM 14 2HP2 VAL A 1 -3.592 3.856 -2.824 1.00 0.00 H \r\n< ATOM 15 HB VAL A 1 -0.493 2.059 -1.433 1.00 0.00 H \r\n< ATOM 16 1HG1 VAL A 1 -2.460 1.183 -2.595 1.00 0.00 H \r\n< ATOM 17 2HG1 VAL A 1 -2.891 2.437 -1.408 1.00 0.00 H \r\n< ATOM 18 3HG1 VAL A 1 -2.866 2.826 -3.145 1.00 0.00 H \r\n< ATOM 19 1HG2 VAL A 1 -0.277 1.280 -3.772 1.00 0.00 H \r\n< ATOM 20 2HG2 VAL A 1 -0.612 2.930 -4.350 1.00 0.00 H \r\n< ATOM 21 3HG2 VAL A 1 0.870 2.595 -3.423 1.00 0.00 H \r\n< HETATM 22 N B3P A 2 1.469 3.431 -1.426 1.00 0.00 N \r\n< HETATM 23 CA B3P A 2 2.472 3.179 -0.398 1.00 0.00 C \r\n< HETATM 24 CM B3P A 2 1.837 2.612 0.864 1.00 0.00 C \r\n< HETATM 25 C B3P A 2 1.798 3.651 1.977 1.00 0.00 C \r\n< HETATM 26 O B3P A 2 2.621 4.566 2.013 1.00 0.00 O \r\n< HETATM 27 CB B3P A 2 3.435 2.223 -1.105 1.00 0.00 C \r\n< HETATM 28 CG B3P A 2 3.360 2.601 -2.558 1.00 0.00 C \r\n< HETATM 29 CD B3P A 2 2.433 3.790 -2.611 1.00 0.00 C \r\n< HETATM 30 HA B3P A 2 2.921 4.031 -0.142 1.00 0.00 H \r\n< HETATM 31 1HM B3P A 2 2.411 1.758 1.222 1.00 0.00 H \r\n< HETATM 32 2HM B3P A 2 0.813 2.300 0.661 1.00 0.00 H \r\n< HETATM 33 1HB B3P A 2 3.130 1.182 -0.925 1.00 0.00 H \r\n< HETATM 34 2HB B3P A 2 4.448 2.337 -0.692 1.00 0.00 H \r\n< HETATM 35 1HG B3P A 2 2.986 1.754 -3.152 1.00 0.00 H \r\n< HETATM 36 2HG B3P A 2 4.364 2.839 -2.941 1.00 0.00 H \r\n< HETATM 37 1HD B3P A 2 1.965 3.847 -3.605 1.00 0.00 H \r\n< HETATM 38 2HD B3P A 2 2.999 4.708 -2.395 1.00 0.00 H \r\n< HETATM 39 N DIL A 3 0.838 3.505 2.884 1.00 0.00 N \r\n< HETATM 40 CA DIL A 3 0.792 4.323 4.089 1.00 0.00 C \r\n< HETATM 41 C DIL A 3 0.624 5.798 3.748 1.00 0.00 C \r\n< HETATM 42 O DIL A 3 -0.218 6.163 2.927 1.00 0.00 O \r\n< HETATM 43 CB DIL A 3 -0.355 3.876 5.013 1.00 0.00 C \r\n< HETATM 44 CG1 DIL A 3 -0.092 2.465 5.547 1.00 0.00 C \r\n< HETATM 45 CG2 DIL A 3 -0.528 4.859 6.161 1.00 0.00 C \r\n< HETATM 46 CD1 DIL A 3 -1.270 1.857 6.272 1.00 0.00 C \r\n< HETATM 47 H DIL A 3 0.122 2.809 2.734 1.00 0.00 H \r\n< HETATM 48 HA DIL A 3 1.733 4.203 4.625 1.00 0.00 H \r\n< HETATM 49 HB DIL A 3 -1.283 3.829 4.444 1.00 0.00 H \r\n< HETATM 50 1HG1 DIL A 3 0.756 2.488 6.231 1.00 0.00 H \r\n< HETATM 51 2HG1 DIL A 3 0.175 1.807 4.719 1.00 0.00 H \r\n< HETATM 52 1HG2 DIL A 3 -1.343 4.527 6.805 1.00 0.00 H \r\n< HETATM 53 2HG2 DIL A 3 -0.760 5.846 5.763 1.00 0.00 H \r\n< HETATM 54 3HG2 DIL A 3 0.394 4.908 6.740 1.00 0.00 H \r\n< HETATM 55 1HD1 DIL A 3 -1.007 0.857 6.620 1.00 0.00 H \r\n< HETATM 56 2HD1 DIL A 3 -2.121 1.792 5.594 1.00 0.00 H \r\n< HETATM 57 3HD1 DIL A 3 -1.533 2.480 7.126 1.00 0.00 H \r\n< HETATM 58 N AIB A 4 1.430 6.643 4.382 1.00 0.00 N \r\n< HETATM 59 CA AIB A 4 1.448 8.067 4.068 1.00 0.00 C \r\n< HETATM 60 C AIB A 4 1.453 8.299 2.563 1.00 0.00 C \r\n< HETATM 61 O AIB A 4 0.491 8.824 2.002 1.00 0.00 O \r\n< HETATM 62 CB1 AIB A 4 2.710 8.691 4.680 1.00 0.00 C \r\n< HETATM 63 CB2 AIB A 4 0.200 8.722 4.676 1.00 0.00 C \r\n< HETATM 64 H AIB A 4 2.046 6.290 5.100 1.00 0.00 H \r\n< HETATM 65 1HB1 AIB A 4 3.595 8.199 4.318 1.00 0.00 H \r\n< HETATM 66 2HB1 AIB A 4 2.782 9.743 4.429 1.00 0.00 H \r\n< HETATM 67 3HB1 AIB A 4 2.699 8.593 5.760 1.00 0.00 H \r\n< HETATM 68 1HB2 AIB A 4 0.158 8.555 5.737 1.00 0.00 H \r\n< HETATM 69 2HB2 AIB A 4 0.200 9.792 4.502 1.00 0.00 H \r\n< HETATM 70 3HB2 AIB A 4 -0.701 8.301 4.242 1.00 0.00 H \r\n< HETATM 71 N DLE A 5 2.543 7.905 1.912 1.00 0.00 N \r\n< HETATM 72 CA DLE A 5 2.621 7.939 0.457 1.00 0.00 C \r\n< HETATM 73 C DLE A 5 1.705 9.011 -0.119 1.00 0.00 C \r\n< HETATM 74 O DLE A 5 1.907 10.203 0.112 1.00 0.00 O \r\n< HETATM 75 CB DLE A 5 4.065 8.198 0.009 1.00 0.00 C \r\n< HETATM 76 CG DLE A 5 4.289 8.268 -1.507 1.00 0.00 C \r\n< HETATM 77 CD1 DLE A 5 3.944 6.925 -2.135 1.00 0.00 C \r\n< HETATM 78 CD2 DLE A 5 5.735 8.648 -1.789 1.00 0.00 C \r\n< HETATM 79 H DLE A 5 3.338 7.573 2.440 1.00 0.00 H \r\n< HETATM 80 HA DLE A 5 2.302 6.971 0.071 1.00 0.00 H \r\n< HETATM 81 1HB DLE A 5 4.698 7.403 0.401 1.00 0.00 H \r\n< HETATM 82 2HB DLE A 5 4.398 9.143 0.438 1.00 0.00 H \r\n< HETATM 83 HG DLE A 5 3.626 9.018 -1.938 1.00 0.00 H \r\n< HETATM 84 1HD1 DLE A 5 4.103 6.975 -3.212 1.00 0.00 H \r\n< HETATM 85 2HD1 DLE A 5 2.899 6.687 -1.934 1.00 0.00 H \r\n< HETATM 86 3HD1 DLE A 5 4.581 6.150 -1.710 1.00 0.00 H \r\n< HETATM 87 1HD2 DLE A 5 5.894 8.699 -2.867 1.00 0.00 H \r\n< HETATM 88 2HD2 DLE A 5 6.399 7.898 -1.359 1.00 0.00 H \r\n< HETATM 89 3HD2 DLE A 5 5.950 9.620 -1.344 1.00 0.00 H \r\n< HETATM 90 N B3A A 6 0.697 8.580 -0.870 1.00 0.00 N \r\n< HETATM 91 CA B3A A 6 -0.123 9.498 -1.651 1.00 0.00 C \r\n< HETATM 92 CM B3A A 6 -1.506 8.915 -1.912 1.00 0.00 C \r\n< HETATM 93 C B3A A 6 -2.196 8.528 -0.611 1.00 0.00 C \r\n< HETATM 94 O B3A A 6 -1.589 7.910 0.264 1.00 0.00 O \r\n< HETATM 95 CB B3A A 6 0.565 9.835 -2.975 1.00 0.00 C \r\n< HETATM 96 H B3A A 6 0.494 7.591 -0.900 1.00 0.00 H \r\n< HETATM 97 HA B3A A 6 -0.254 10.420 -1.084 1.00 0.00 H \r\n< HETATM 98 1HM B3A A 6 -2.133 9.647 -2.420 1.00 0.00 H \r\n< HETATM 99 2HM B3A A 6 -1.424 8.020 -2.528 1.00 0.00 H \r\n< HETATM 100 1HB B3A A 6 -0.062 10.521 -3.545 1.00 0.00 H \r\n< HETATM 101 2HB B3A A 6 1.528 10.304 -2.776 1.00 0.00 H \r\n< HETATM 102 3HB B3A A 6 0.716 8.922 -3.549 1.00 0.00 H \r\n< HETATM 103 N DPP A 7 -3.467 8.894 -0.488 1.00 0.00 N \r\n< HETATM 104 CA DPP A 7 -4.292 8.439 0.624 1.00 0.00 C \r\n< HETATM 105 C DPP A 7 -4.703 6.983 0.444 1.00 0.00 C \r\n< HETATM 106 O DPP A 7 -5.296 6.616 -0.570 1.00 0.00 O \r\n< HETATM 107 CB DPP A 7 -5.523 9.322 0.767 1.00 0.00 C \r\n< HETATM 108 NG DPP A 7 -5.131 10.737 1.140 1.00 0.00 N \r\n< HETATM 109 H DPP A 7 -3.872 9.504 -1.184 1.00 0.00 H \r\n< HETATM 110 HA DPP A 7 -3.700 8.508 1.536 1.00 0.00 H \r\n< HETATM 111 1HB DPP A 7 -6.170 8.920 1.546 1.00 0.00 H \r\n< HETATM 112 2HB DPP A 7 -6.065 9.347 -0.179 1.00 0.00 H \r\n< HETATM 113 1HG DPP A 7 -4.684 11.207 0.364 1.00 0.00 H \r\n< HETATM 114 2HG DPP A 7 -4.478 10.743 1.917 1.00 0.00 H \r\n< HETATM 115 3HG DPP A 7 -5.936 11.290 1.400 1.00 0.00 H \r\n< ATOM 116 N CYS A 8 -4.386 6.157 1.436 1.00 0.00 N \r\n< ATOM 117 CA CYS A 8 -4.698 4.734 1.377 1.00 0.00 C \r\n< ATOM 118 C CYS A 8 -3.909 3.954 2.421 1.00 0.00 C \r\n< ATOM 119 O CYS A 8 -2.798 4.336 2.787 1.00 0.00 O \r\n< ATOM 120 OXT CYS A 8 -4.370 2.954 2.897 1.00 0.00 O \r\n< ATOM 121 CB CYS A 8 -4.391 4.173 -0.011 1.00 0.00 C \r\n< ATOM 122 SG CYS A 8 -2.989 4.965 -0.835 1.00 0.00 S \r\n< ATOM 123 H CYS A 8 -3.916 6.525 2.251 1.00 0.00 H \r\n< ATOM 124 HA CYS A 8 -5.762 4.605 1.577 1.00 0.00 H \r\n< ATOM 125 1HB CYS A 8 -4.177 3.106 0.067 1.00 0.00 H \r\n< ATOM 126 2HB CYS A 8 -5.266 4.285 -0.651 1.00 0.00 H \r\n---\r\n> LINK CP2 VAL A 1 SG CYS A 8 1.82 \r\n> ATOM 1 N VAL A 1 -2.285 0.319 0.306 1.00 0.00 N \r\n> ATOM 2 CA VAL A 1 -2.382 0.256 -1.148 1.00 0.00 C \r\n> ATOM 3 C VAL A 1 -2.258 1.641 -1.769 1.00 0.00 C \r\n> ATOM 4 O VAL A 1 -1.239 1.970 -2.378 1.00 0.00 O \r\n> ATOM 5 CO VAL A 1 -1.784 -0.695 1.040 1.00 0.00 C \r\n> ATOM 6 OP1 VAL A 1 -1.366 -1.710 0.546 1.00 0.00 O \r\n> ATOM 7 CP2 VAL A 1 -1.752 -0.472 2.537 1.00 0.00 C \r\n> ATOM 8 CB VAL A 1 -3.724 -0.373 -1.567 1.00 0.00 C \r\n> ATOM 9 CG1 VAL A 1 -3.633 -1.892 -1.537 1.00 0.00 C \r\n> ATOM 10 CG2 VAL A 1 -4.834 0.119 -0.652 1.00 0.00 C \r\n> ATOM 11 H VAL A 1 -2.603 1.150 0.784 1.00 0.00 H \r\n> ATOM 12 HA VAL A 1 -1.570 -0.369 -1.522 1.00 0.00 H \r\n> ATOM 13 1HP2 VAL A 1 -1.558 0.557 2.813 1.00 0.00 H \r\n> ATOM 14 2HP2 VAL A 1 -2.709 -0.770 2.951 1.00 0.00 H \r\n> ATOM 15 HB VAL A 1 -3.944 -0.085 -2.595 1.00 0.00 H \r\n> ATOM 16 1HG1 VAL A 1 -4.590 -2.320 -1.836 1.00 0.00 H \r\n> ATOM 17 2HG1 VAL A 1 -2.856 -2.223 -2.226 1.00 0.00 H \r\n> ATOM 18 3HG1 VAL A 1 -3.388 -2.221 -0.527 1.00 0.00 H \r\n> ATOM 19 1HG2 VAL A 1 -5.780 -0.329 -0.954 1.00 0.00 H \r\n> ATOM 20 2HG2 VAL A 1 -4.611 -0.165 0.377 1.00 0.00 H \r\n> ATOM 21 3HG2 VAL A 1 -4.909 1.204 -0.721 1.00 0.00 H \r\n> HETATM 22 N B3P A 2 -3.300 2.450 -1.612 1.00 0.00 N \r\n> HETATM 23 CA B3P A 2 -3.699 3.395 -2.648 1.00 0.00 C \r\n> HETATM 24 CM B3P A 2 -4.624 2.740 -3.666 1.00 0.00 C \r\n> HETATM 25 C B3P A 2 -3.831 1.985 -4.725 1.00 0.00 C \r\n> HETATM 26 O B3P A 2 -2.748 2.412 -5.125 1.00 0.00 O \r\n> HETATM 27 CB B3P A 2 -4.348 4.518 -1.837 1.00 0.00 C \r\n> HETATM 28 CG B3P A 2 -4.526 3.947 -0.457 1.00 0.00 C \r\n> HETATM 29 CD B3P A 2 -3.330 3.053 -0.242 1.00 0.00 C \r\n> HETATM 30 HA B3P A 2 -2.897 3.717 -3.145 1.00 0.00 H \r\n> HETATM 31 1HM B3P A 2 -5.222 3.497 -4.171 1.00 0.00 H \r\n> HETATM 32 2HM B3P A 2 -5.282 2.029 -3.169 1.00 0.00 H \r\n> HETATM 33 1HB B3P A 2 -5.303 4.811 -2.298 1.00 0.00 H \r\n> HETATM 34 2HB B3P A 2 -3.702 5.409 -1.843 1.00 0.00 H \r\n> HETATM 35 1HG B3P A 2 -5.476 3.395 -0.394 1.00 0.00 H \r\n> HETATM 36 2HG B3P A 2 -4.580 4.757 0.285 1.00 0.00 H \r\n> HETATM 37 1HD B3P A 2 -3.531 2.365 0.593 1.00 0.00 H \r\n> HETATM 38 2HD B3P A 2 -2.444 3.670 -0.031 1.00 0.00 H \r\n> HETATM 39 N DIL A 3 -4.376 0.860 -5.174 1.00 0.00 N \r\n> HETATM 40 CA DIL A 3 -3.861 0.177 -6.355 1.00 0.00 C \r\n> HETATM 41 C DIL A 3 -2.647 -0.677 -6.012 1.00 0.00 C \r\n> HETATM 42 O DIL A 3 -2.777 -1.864 -5.711 1.00 0.00 O \r\n> HETATM 43 CB DIL A 3 -4.946 -0.706 -6.997 1.00 0.00 C \r\n> HETATM 44 CG1 DIL A 3 -6.163 0.140 -7.383 1.00 0.00 C \r\n> HETATM 45 CG2 DIL A 3 -4.392 -1.432 -8.212 1.00 0.00 C \r\n> HETATM 46 CD1 DIL A 3 -7.354 -0.675 -7.833 1.00 0.00 C \r\n> HETATM 47 H DIL A 3 -5.168 0.467 -4.686 1.00 0.00 H \r\n> HETATM 48 HA DIL A 3 -3.553 0.928 -7.082 1.00 0.00 H \r\n> HETATM 49 HB DIL A 3 -5.292 -1.442 -6.272 1.00 0.00 H \r\n> HETATM 50 1HG1 DIL A 3 -5.891 0.821 -8.188 1.00 0.00 H \r\n> HETATM 51 2HG1 DIL A 3 -6.469 0.747 -6.531 1.00 0.00 H \r\n> HETATM 52 1HG2 DIL A 3 -5.172 -2.051 -8.654 1.00 0.00 H \r\n> HETATM 53 2HG2 DIL A 3 -3.557 -2.063 -7.909 1.00 0.00 H \r\n> HETATM 54 3HG2 DIL A 3 -4.048 -0.703 -8.946 1.00 0.00 H \r\n> HETATM 55 1HD1 DIL A 3 -8.176 -0.006 -8.090 1.00 0.00 H \r\n> HETATM 56 2HD1 DIL A 3 -7.666 -1.340 -7.028 1.00 0.00 H \r\n> HETATM 57 3HD1 DIL A 3 -7.082 -1.265 -8.707 1.00 0.00 H \r\n> HETATM 58 N AIB A 4 -1.468 -0.068 -6.059 1.00 0.00 N \r\n> HETATM 59 CA AIB A 4 -0.223 -0.786 -5.814 1.00 0.00 C \r\n> HETATM 60 C AIB A 4 -0.238 -1.462 -4.449 1.00 0.00 C \r\n> HETATM 61 O AIB A 4 -1.121 -1.209 -3.629 1.00 0.00 O \r\n> HETATM 62 CB1 AIB A 4 0.942 0.211 -5.871 1.00 0.00 C \r\n> HETATM 63 CB2 AIB A 4 -0.046 -1.853 -6.903 1.00 0.00 C \r\n> HETATM 64 H AIB A 4 -1.433 0.919 -6.271 1.00 0.00 H \r\n> HETATM 65 1HB1 AIB A 4 0.802 1.005 -5.160 1.00 0.00 H \r\n> HETATM 66 2HB1 AIB A 4 1.883 -0.279 -5.648 1.00 0.00 H \r\n> HETATM 67 3HB1 AIB A 4 1.011 0.661 -6.856 1.00 0.00 H \r\n> HETATM 68 1HB2 AIB A 4 -0.054 -1.405 -7.881 1.00 0.00 H \r\n> HETATM 69 2HB2 AIB A 4 0.893 -2.380 -6.781 1.00 0.00 H \r\n> HETATM 70 3HB2 AIB A 4 -0.855 -2.574 -6.866 1.00 0.00 H \r\n> HETATM 71 N DLE A 5 0.746 -2.323 -4.210 1.00 0.00 N \r\n> HETATM 72 CA DLE A 5 0.881 -2.994 -2.923 1.00 0.00 C \r\n> HETATM 73 C DLE A 5 0.562 -4.479 -3.040 1.00 0.00 C \r\n> HETATM 74 O DLE A 5 0.086 -4.942 -4.077 1.00 0.00 O \r\n> HETATM 75 CB DLE A 5 2.302 -2.812 -2.376 1.00 0.00 C \r\n> HETATM 76 CG DLE A 5 2.768 -1.360 -2.204 1.00 0.00 C \r\n> HETATM 77 CD1 DLE A 5 4.213 -1.343 -1.726 1.00 0.00 C \r\n> HETATM 78 CD2 DLE A 5 1.856 -0.648 -1.216 1.00 0.00 C \r\n> HETATM 79 H DLE A 5 1.418 -2.517 -4.939 1.00 0.00 H \r\n> HETATM 80 HA DLE A 5 0.176 -2.546 -2.223 1.00 0.00 H \r\n> HETATM 81 1HB DLE A 5 3.000 -3.306 -3.050 1.00 0.00 H \r\n> HETATM 82 2HB DLE A 5 2.365 -3.297 -1.402 1.00 0.00 H \r\n> HETATM 83 HG DLE A 5 2.729 -0.849 -3.167 1.00 0.00 H \r\n> HETATM 84 1HD1 DLE A 5 4.544 -0.312 -1.605 1.00 0.00 H \r\n> HETATM 85 2HD1 DLE A 5 4.845 -1.842 -2.461 1.00 0.00 H \r\n> HETATM 86 3HD1 DLE A 5 4.287 -1.863 -0.772 1.00 0.00 H \r\n> HETATM 87 1HD2 DLE A 5 2.187 0.384 -1.094 1.00 0.00 H \r\n> HETATM 88 2HD2 DLE A 5 1.896 -1.158 -0.252 1.00 0.00 H \r\n> HETATM 89 3HD2 DLE A 5 0.833 -0.660 -1.591 1.00 0.00 H \r\n> HETATM 90 N B3A A 6 0.827 -5.222 -1.971 1.00 0.00 N \r\n> HETATM 91 CA B3A A 6 0.398 -6.613 -1.879 1.00 0.00 C \r\n> HETATM 92 CM B3A A 6 0.260 -7.052 -0.427 1.00 0.00 C \r\n> HETATM 93 C B3A A 6 -0.675 -6.128 0.342 1.00 0.00 C \r\n> HETATM 94 O B3A A 6 -0.587 -4.905 0.229 1.00 0.00 O \r\n> HETATM 95 CB B3A A 6 1.381 -7.525 -2.614 1.00 0.00 C \r\n> HETATM 96 H B3A A 6 1.338 -4.814 -1.202 1.00 0.00 H \r\n> HETATM 97 HA B3A A 6 -0.581 -6.708 -2.348 1.00 0.00 H \r\n> HETATM 98 1HM B3A A 6 -0.148 -8.061 -0.377 1.00 0.00 H \r\n> HETATM 99 2HM B3A A 6 1.232 -7.030 0.064 1.00 0.00 H \r\n> HETATM 100 1HB B3A A 6 1.045 -8.559 -2.535 1.00 0.00 H \r\n> HETATM 101 2HB B3A A 6 1.429 -7.239 -3.664 1.00 0.00 H \r\n> HETATM 102 3HB B3A A 6 2.369 -7.430 -2.166 1.00 0.00 H \r\n> HETATM 103 N DPP A 7 -1.572 -6.719 1.124 1.00 0.00 N \r\n> HETATM 104 CA DPP A 7 -2.422 -5.954 2.029 1.00 0.00 C \r\n> HETATM 105 C DPP A 7 -1.638 -5.467 3.241 1.00 0.00 C \r\n> HETATM 106 O DPP A 7 -0.724 -6.143 3.714 1.00 0.00 O \r\n> HETATM 107 CB DPP A 7 -3.613 -6.792 2.471 1.00 0.00 C \r\n> HETATM 108 NG DPP A 7 -4.495 -7.141 1.290 1.00 0.00 N \r\n> HETATM 109 H DPP A 7 -1.666 -7.724 1.092 1.00 0.00 H \r\n> HETATM 110 HA DPP A 7 -2.786 -5.078 1.493 1.00 0.00 H \r\n> HETATM 111 1HB DPP A 7 -4.204 -6.230 3.195 1.00 0.00 H \r\n> HETATM 112 2HB DPP A 7 -3.259 -7.715 2.930 1.00 0.00 H \r\n> HETATM 113 1HG DPP A 7 -4.041 -7.812 0.684 1.00 0.00 H \r\n> HETATM 114 2HG DPP A 7 -4.703 -6.320 0.732 1.00 0.00 H \r\n> HETATM 115 3HG DPP A 7 -5.370 -7.551 1.587 1.00 0.00 H \r\n> ATOM 116 N CYS A 8 -2.001 -4.291 3.740 1.00 0.00 N \r\n> ATOM 117 CA CYS A 8 -1.325 -3.705 4.892 1.00 0.00 C \r\n> ATOM 118 C CYS A 8 -1.975 -4.149 6.196 1.00 0.00 C \r\n> ATOM 119 O CYS A 8 -3.176 -4.415 6.244 1.00 0.00 O \r\n> ATOM 120 OXT CYS A 8 -1.314 -4.244 7.194 1.00 0.00 O \r\n> ATOM 121 CB CYS A 8 -1.348 -2.179 4.811 1.00 0.00 C \r\n> ATOM 122 SG CYS A 8 -0.505 -1.503 3.360 1.00 0.00 S \r\n> ATOM 123 H CYS A 8 -2.766 -3.789 3.311 1.00 0.00 H \r\n> ATOM 124 HA CYS A 8 -0.287 -4.038 4.889 1.00 0.00 H \r\n> ATOM 125 1HB CYS A 8 -2.382 -1.831 4.792 1.00 0.00 H \r\n> ATOM 126 2HB CYS A 8 -0.878 -1.760 5.700 1.00 0.00 H \r\n277,285c277,285\r\n< pose -25.4735 128.063 14.2054 0.42775 0.09209 -0.59275 -1.15174 0 0 -1.32839 0 0 0 7.89663 15.3756 0.2876 0 9.86269 3.92934 2.52358 154.117\r\n< VAL:AcetylatedNtermConnectionProteinFull_1 -5.45196 61.2942 1.63465 0.34887 -0.56182 -0.19806 -0.751 0 0 0 0 0 0 6.25447 3.73113 0 0 2.64269 0 0 68.9431\r\n< DB3P_2 -3.3198 8.52615 1.04189 0.01451 0.18154 -0.10678 -0.29209 0 0 0 0 0 0 0.35471 3.23461 0 0 0 1.11248 2.52358 13.2708\r\n< DILE_3 -2.47917 0.37961 2.56167 0.02757 0.06848 -0.05393 0.26964 0 0 0 0 0 0 0.10103 0.37162 -0.12609 0 2.30374 0.84686 0 4.27102\r\n< AIB_4 -2.15749 0.66732 1.83754 0.00574 0 0.04555 0.17407 0 0 0 0 0 0 0.23912 0 0 0 0 -0.58098 0 0.23088\r\n< DLEU_5 -3.28289 1.62337 1.42872 0.01757 0.11009 -0.01494 -1.40572 0 0 0 0 0 0 0.5683 0.42334 0.32434 0 1.66147 0.95283 0 2.40647\r\n< B3A_6 -3.76162 0.08818 2.7908 0.00582 0.17308 -0.08019 0.70465 0 0 0 0 0 0 0.3704 0 0 0 0 1.46164 0 1.75275\r\n< DPP_7 -1.39017 1.02373 1.01604 0.00229 0.05364 -0.26196 0.28413 0 0 0 0 0 0 0.00861 0.15328 0.08935 0 0 0.16498 0 1.14392\r\n< CYS:CtermProteinFull:SidechainConjugation_8 -3.63037 54.4604 1.89408 0.00539 0.06707 0.07756 -0.13542 0 0 0 0 0 0 0 7.46164 0 0 3.25479 -0.02847 0 63.4266\r\n---\r\n> pose -18.5169 7.57777 9.16116 0.10007 0.36146 -0.47716 0.25324 0 -0.79061 0 0 0 0 7.47595 21.5468 0.67609 0 9.86269 0.14944 3.16189 40.5418\r\n> VAL:AcetylatedNtermConnectionProteinFull_1 -5.15996 3.28903 1.96642 0.02978 -0.16231 -0.09926 0.35379 0 0 0 0 0 0 5.6339 12.6489 0 0 2.64269 0 0 21.143\r\n> DB3P_2 -2.63065 2.78202 0.85337 0.00858 0.13229 -0.11106 -0.01674 0 0 0 0 0 0 0.78347 7.85823 0 0 0 -0.4194 3.16189 12.402\r\n> DILE_3 -1.78907 0.31679 1.1375 0.03163 0.10167 -0.06835 -0.39401 0 0 0 0 0 0 0.34313 0.30567 0.31657 0 2.30374 -0.13847 0 2.46679\r\n> AIB_4 -2.97311 0.6668 1.73924 0.00355 0 0.13923 -0.66987 0 0 0 0 0 0 0.03891 0 0 0 0 -0.14018 0 -1.19543\r\n> DLEU_5 -2.64403 0.18664 0.48258 0.01629 0.04025 -0.01198 -0.30637 0 0 0 0 0 0 0.38877 0.06719 0.40446 0 1.66147 0.18395 0 0.46921\r\n> B3A_6 -1.36875 0.0944 1.33217 0.00588 0.17338 -0.04876 0.53848 0 0 0 0 0 0 0.28613 0 0 0 0 0.80241 0 1.81534\r\n> DPP_7 -0.85328 0.02408 0.77159 0.00215 0.04761 -0.22282 0.48814 0 0 0 0 0 0 0.00165 0.12853 -0.04494 0 0 0.02924 0 0.37195\r\n> CYS:CtermProteinFull:SidechainConjugation_8 -1.09809 0.21801 0.87829 0.00221 0.02856 -0.05415 0.25981 0 0 0 0 0 0 0 0.5383 0 0 3.25479 -0.1681 0 3.85962\r\n293c293\r\n< TOTAL_SCORE: 154.117\r\n---\r\n> TOTAL_SCORE: 40.5418\r\n295,303c295,303\r\n< TOTAL_WTD: fa_atr: -25.473 fa_rep: 128.063 fa_sol: 14.205 fa_intra_rep: 0.428 fa_intra_sol_xover4: 0.092 lk_ball_wtd: -0.593 fa_elec: -1.152 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -1.328 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 7.897 fa_dun: 15.376 p_aa_pp: 0.288 yhh_planarity: 0.000 ref: 9.863 rama_prepro: 3.929 ring_close: 2.524\r\n< RSD_WTD: 1 fa_atr: -5.452 fa_rep: 61.294 fa_sol: 1.635 fa_intra_rep: 0.349 fa_intra_sol_xover4: -0.562 lk_ball_wtd: -0.198 fa_elec: -0.751 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 6.254 fa_dun: 3.731 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 2.643 rama_prepro: 0.000 ring_close: 0.000\r\n< RSD_WTD: 2 fa_atr: -3.320 fa_rep: 8.526 fa_sol: 1.042 fa_intra_rep: 0.015 fa_intra_sol_xover4: 0.182 lk_ball_wtd: -0.107 fa_elec: -0.292 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.355 fa_dun: 3.235 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 1.112 ring_close: 2.524\r\n< RSD_WTD: 3 fa_atr: -2.479 fa_rep: 0.380 fa_sol: 2.562 fa_intra_rep: 0.028 fa_intra_sol_xover4: 0.068 lk_ball_wtd: -0.054 fa_elec: 0.270 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.101 fa_dun: 0.372 p_aa_pp: -0.126 yhh_planarity: 0.000 ref: 2.304 rama_prepro: 0.847 ring_close: 0.000\r\n< RSD_WTD: 4 fa_atr: -2.157 fa_rep: 0.667 fa_sol: 1.838 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.046 fa_elec: 0.174 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.239 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: -0.581 ring_close: 0.000\r\n< RSD_WTD: 5 fa_atr: -3.283 fa_rep: 1.623 fa_sol: 1.429 fa_intra_rep: 0.018 fa_intra_sol_xover4: 0.110 lk_ball_wtd: -0.015 fa_elec: -1.406 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.568 fa_dun: 0.423 p_aa_pp: 0.324 yhh_planarity: 0.000 ref: 1.661 rama_prepro: 0.953 ring_close: 0.000\r\n< RSD_WTD: 6 fa_atr: -3.762 fa_rep: 0.088 fa_sol: 2.791 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.173 lk_ball_wtd: -0.080 fa_elec: 0.705 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.370 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 1.462 ring_close: 0.000\r\n< RSD_WTD: 7 fa_atr: -1.390 fa_rep: 1.024 fa_sol: 1.016 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.054 lk_ball_wtd: -0.262 fa_elec: 0.284 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.009 fa_dun: 0.153 p_aa_pp: 0.089 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.165 ring_close: 0.000\r\n< RSD_WTD: 8 fa_atr: -3.630 fa_rep: 54.460 fa_sol: 1.894 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.067 lk_ball_wtd: 0.078 fa_elec: -0.135 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 7.462 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 3.255 rama_prepro: -0.028 ring_close: 0.000\r\n---\r\n> TOTAL_WTD: fa_atr: -18.517 fa_rep: 7.578 fa_sol: 9.161 fa_intra_rep: 0.100 fa_intra_sol_xover4: 0.361 lk_ball_wtd: -0.477 fa_elec: 0.253 pro_close: 0.000 hbond_sr_bb: -0.791 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 7.476 fa_dun: 21.547 p_aa_pp: 0.676 yhh_planarity: 0.000 ref: 9.863 rama_prepro: 0.149 ring_close: 3.162\r\n> RSD_WTD: 1 fa_atr: -5.160 fa_rep: 3.289 fa_sol: 1.966 fa_intra_rep: 0.030 fa_intra_sol_xover4: -0.162 lk_ball_wtd: -0.099 fa_elec: 0.354 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 5.634 fa_dun: 12.649 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 2.643 rama_prepro: 0.000 ring_close: 0.000\r\n> RSD_WTD: 2 fa_atr: -2.631 fa_rep: 2.782 fa_sol: 0.853 fa_intra_rep: 0.009 fa_intra_sol_xover4: 0.132 lk_ball_wtd: -0.111 fa_elec: -0.017 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.783 fa_dun: 7.858 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: -0.419 ring_close: 3.162\r\n> RSD_WTD: 3 fa_atr: -1.789 fa_rep: 0.317 fa_sol: 1.138 fa_intra_rep: 0.032 fa_intra_sol_xover4: 0.102 lk_ball_wtd: -0.068 fa_elec: -0.394 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.343 fa_dun: 0.306 p_aa_pp: 0.317 yhh_planarity: 0.000 ref: 2.304 rama_prepro: -0.138 ring_close: 0.000\r\n> RSD_WTD: 4 fa_atr: -2.973 fa_rep: 0.667 fa_sol: 1.739 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.000 lk_ball_wtd: 0.139 fa_elec: -0.670 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.039 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: -0.140 ring_close: 0.000\r\n> RSD_WTD: 5 fa_atr: -2.644 fa_rep: 0.187 fa_sol: 0.483 fa_intra_rep: 0.016 fa_intra_sol_xover4: 0.040 lk_ball_wtd: -0.012 fa_elec: -0.306 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.389 fa_dun: 0.067 p_aa_pp: 0.404 yhh_planarity: 0.000 ref: 1.661 rama_prepro: 0.184 ring_close: 0.000\r\n> RSD_WTD: 6 fa_atr: -1.369 fa_rep: 0.094 fa_sol: 1.332 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.173 lk_ball_wtd: -0.049 fa_elec: 0.538 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.286 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.802 ring_close: 0.000\r\n> RSD_WTD: 7 fa_atr: -0.853 fa_rep: 0.024 fa_sol: 0.772 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.048 lk_ball_wtd: -0.223 fa_elec: 0.488 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.002 fa_dun: 0.129 p_aa_pp: -0.045 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.029 ring_close: 0.000\r\n> RSD_WTD: 8 fa_atr: -1.098 fa_rep: 0.218 fa_sol: 0.878 fa_intra_rep: 0.002 fa_intra_sol_xover4: 0.029 lk_ball_wtd: -0.054 fa_elec: 0.260 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 0.538 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 3.255 rama_prepro: -0.168 ring_close: 0.000\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_beta_thioether_lariat: S_0004.pdb\r\n",
"state": "failed"
},
"simple_cycpep_predict_bondangle_bondlength": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cartesian": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cispro": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cterm_isopeptide_lariat": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_cterm_isopeptide_lariat_tailless": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_design": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_lanthionine": {
"log": "Brief Diff:\ndiff: /home/benchmark/working_dir/main:62088/simple_cycpep_predict_lanthionine: No such file or directory\r\n",
"state": "failed"
},
"simple_cycpep_predict_nmethyl": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_nterm_isopeptide_lariat": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_nterm_isopeptide_lariat_tailless": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_octahedral_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_peptoid": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_setting": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_sidechain_isopeptide": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_sidechain_isopeptide_reverse": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_square_planar_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_square_pyramidal_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_symm_gly": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_symmetric_sampling": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tbmb": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_internal_permutations": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_tails": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_terminal_disulfide_tails_2": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tetrahedral_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_tetrahedral_metal_asp": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_thioether_cis_sampling": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_cis_sampling/log1 and /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling/log1 differ\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_cis_sampling: S_0001.pdb\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_cis_sampling: S_0010.pdb\r\nOnly in /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling: S_0012.pdb\r\nOnly in /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling: S_0016.pdb\r\nOnly in /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling: S_0019.pdb\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_cis_sampling/log1 /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling/log1\r\n111c111\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 5.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 14.\r\n121,124c121,124\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n---\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n128c128\r\n< \tInternal hydrogen bond count:1\r\n---\r\n> \tInternal hydrogen bond count:0\r\n130a131,134\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 14.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n131a136,138\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n134c141,144\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n---\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n136,182c146,149\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n< protocols.relax.FastRelax: CMD: repeat 183267 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 183267 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 175625 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 102 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 164540 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 164580 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 32027 2.30805 2.30805 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32027 2.30805 2.30805 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32331.3 2.30805 2.30805 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 58 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32327.1 2.30805 2.30805 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32348.3 2.30805 2.30805 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -2.97217 Finite Diff= 1.09418e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.02459e-06 Deriv= -55.4474 Finite Diff= 7.9566e+06\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#54\r\n< protocols.relax.FastRelax: CMD: min 32297.7 2.26694 2.26694 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32297.7 2.26694 2.26694 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32621.7 2.26694 2.26694 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 64 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32621 2.26694 2.26694 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32646.5 2.26694 2.26694 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -9198.35 Finite Diff= 2.13698e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.95491e-08 Deriv= -9198.35 Finite Diff= 1.02472e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 32646.5 2.26694 2.26694 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32646.5 2.26694 2.26694 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 33132.2 2.26694 2.26694 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 63 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 33132.2 2.26694 2.26694 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -52544.4 Finite Diff= 2.13655e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.32833e-08 Deriv= -52544.4 Finite Diff= 2.44884e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 33132.2 2.26694 2.26694 0.55\r\n< protocols.relax.FastRelax: MRP: 0 33132.2 33132.2 2.26694 2.26694 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 33132.2 2.26694 2.26694 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 33132.2 2.26694 2.26694 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n---\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 3 from attempt 14.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n183a151,153\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n186c156,159\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n---\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n188,239c161,269\r\n< protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 5.\r\n< protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n< protocols.cyclic_peptide.crosslinker.util: Setting up thioether lariat covalent bond from TRP1, atom CP2 to residue CYS12, atom SG .\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n< protocols.relax.FastRelax: CMD: repeat 33167.7 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 33167.7 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32059 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 137 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32050.5 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32063.4 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 32046.5 0.273125 0.273125 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32046.5 0.273125 0.273125 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32339.6 0.273125 0.273125 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 79 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32339.3 0.273125 0.273125 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32359.7 0.273125 0.273125 0.154\r\n< protocols.relax.FastRelax: CMD: min 32313.1 0.442937 0.442937 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32313.1 0.442937 0.442937 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32619 0.442937 0.442937 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 78 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32619 0.442937 0.442937 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32643.1 0.442937 0.442937 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -5.59549 Finite Diff= 1.14212e+09\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 5.14008e-07 Deriv= -220.313 Finite Diff= 1.65549e+07\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#47\r\n< protocols.relax.FastRelax: CMD: min 32633.7 0.514994 0.514994 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32633.7 0.514994 0.514994 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 33073.3 0.514994 0.514994 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 68 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 33073 0.514994 0.514994 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -17173.3 Finite Diff= 2.23053e+08\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 5.82187e-08 Deriv= -17173.3 Finite Diff= 1.46146e+08\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 33073 0.514994 0.514994 0.55\r\n< protocols.relax.FastRelax: MRP: 0 33073 33073 0.514994 0.514994 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 33073 0.514994 0.514994 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 33073 0.514994 0.514994 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 1\t--\t1043.62\t2\t2\r\n---\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 4 from attempt 14.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 17.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 18.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 21.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 21.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 27.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 44.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n277,278c307,308\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 4 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 3 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 3 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 10 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 10 root: N \r\n318,319c348,349\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 4 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 4 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 6 root: N \r\n359,360c389,405\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 9 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 8 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 8 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 10 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 10 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 41.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n400,401c445,446\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 5 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 5 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 8 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 7 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 7 root: N \r\n441,442c486,487\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 6 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 9 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 8 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 8 root: N \r\n482,483c527,528\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 6 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 8 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 7 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 7 root: N \r\n523,525c568,570\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 8 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 7 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 7 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 48.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 6 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 41.\r\n579,580c624,625\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 9 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 9 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 5 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 5 root: N \r\n620,742c665,668\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 4 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 4 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 12.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:1\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n< protocols.relax.FastRelax: CMD: repeat 173886 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 173886 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 164955 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 82 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 159344 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 159424 0 0 0.02805\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.45058e-09 Deriv= -351.754 Finite Diff= 2.44319e+12\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.9402e-09 Deriv= -36097 Finite Diff= 2.29253e+12\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 7.95042e-09 Deriv= -3416.03 Finite Diff= 2.28958e+12\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 6.36854e-08 Deriv= -14351.6 Finite Diff= 2.85829e+11\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#51\r\n< protocols.relax.FastRelax: CMD: min 32266.9 0.969645 0.969645 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32266.9 0.969645 0.969645 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 33487.1 0.969645 0.969645 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 38 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 33466.7 0.969645 0.969645 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 33550.9 0.969645 0.969645 0.154\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -70325.6 Finite Diff= 4.77185e+11\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 2.87696e-08 Deriv= -70325.6 Finite Diff= 6.32722e+11\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 33550.9 0.969645 0.969645 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 33550.9 0.969645 0.969645 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 35118.7 0.969645 0.969645 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 36 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 35118.7 0.969645 0.969645 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 35242.3 0.969645 0.969645 0.31955\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -223305 Finite Diff= 4.77184e+11\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 1.61451e-08 Deriv= -223305 Finite Diff= 1.12747e+12\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 35242.3 0.969645 0.969645 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 35242.3 0.969645 0.969645 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 37596.6 0.969645 0.969645 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 36 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 37591.5 0.969645 0.969645 0.55\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 3.8147e-08 Deriv= -586554 Finite Diff= 4.77184e+11\r\n< core.optimization.LineMinimizer: Inaccurate G in step= 9.96176e-09 Deriv= -586554 Finite Diff= 1.8273e+12\r\n< core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1\r\n< protocols.relax.FastRelax: CMD: min 37591.5 0.969645 0.969645 0.55\r\n< protocols.relax.FastRelax: MRP: 0 37591.5 37591.5 0.969645 0.969645 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 37591.5 0.969645 0.969645 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 37591.5 0.969645 0.969645 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 12.\r\n< protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n< protocols.cyclic_peptide.crosslinker.util: Setting up thioether lariat covalent bond from TRP1, atom CP2 to residue CYS12, atom SG .\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n< protocols.relax.FastRelax: CMD: repeat 37586.7 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 37586.7 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32220.2 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 80 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32209 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32273.9 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 32054.3 1.43125 1.43125 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32054.3 1.43125 1.43125 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32359.5 1.43125 1.43125 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 66 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32357.8 1.43125 1.43125 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32379.2 1.43125 1.43125 0.154\r\n< protocols.relax.FastRelax: CMD: min 32310.5 1.68142 1.68142 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32310.5 1.68142 1.68142 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32603.2 1.68142 1.68142 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 77 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32603 1.68142 1.68142 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32626.1 1.68142 1.68142 0.31955\r\n< protocols.relax.FastRelax: CMD: min 32600.5 1.93858 1.93858 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32600.5 1.93858 1.93858 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 33013.8 1.93858 1.93858 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 68 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 33013.8 1.93858 1.93858 0.55\r\n< protocols.relax.FastRelax: CMD: min 33004.7 1.91469 1.91469 0.55\r\n< protocols.relax.FastRelax: MRP: 0 33004.7 33004.7 1.91469 1.91469 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 33004.7 1.91469 1.91469 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 33004.7 1.91469 1.91469 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 10\t--\t966.221\t1\t3\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 4 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 3 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 3 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n780,781c706,722\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 9 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 8 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 8 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 6 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 5 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 5 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 15.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n821,824c762,870\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 6 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 9 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 9 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 3.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:1\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n> protocols.relax.FastRelax: CMD: repeat 178703 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 178703 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 175770 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 103 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 161097 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 161120 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 7212.84 1.76348 1.76348 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7212.84 1.76348 1.76348 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7586.63 1.76348 1.76348 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 88 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7483.4 1.76348 1.76348 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7503.36 1.76348 1.76348 0.154\r\n> protocols.relax.FastRelax: CMD: min 7422.9 2.15601 2.15601 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7422.9 2.15601 2.15601 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7731.16 2.15601 2.15601 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 84 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7724.14 2.15601 2.15601 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7748.36 2.15601 2.15601 0.31955\r\n> protocols.relax.FastRelax: CMD: min 7740.34 2.31836 2.31836 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7740.34 2.31836 2.31836 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 8194.13 2.31836 2.31836 0.55\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 74 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 8194.12 2.31836 2.31836 0.55\r\n> protocols.relax.FastRelax: CMD: min 8192.42 2.32684 2.32684 0.55\r\n> protocols.relax.FastRelax: MRP: 0 8192.42 8192.42 2.32684 2.32684 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 8192.42 2.32684 2.32684 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 8192.42 2.32684 2.32684 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 3.\r\n> protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n> protocols.cyclic_peptide.crosslinker.util: Setting up thioether lariat covalent bond from TRP1, atom CP2 to residue CYS12, atom SG .\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n> protocols.relax.FastRelax: CMD: repeat 8192.42 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 8192.42 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7159.94 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 119 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7153.44 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7165.81 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 7146.21 0.453635 0.453635 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7146.21 0.453635 0.453635 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7407.83 0.453635 0.453635 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 105 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7407.37 0.453635 0.453635 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7425.61 0.453635 0.453635 0.154\r\n> protocols.relax.FastRelax: CMD: min 7404.99 0.403568 0.403568 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7404.99 0.403568 0.403568 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7714.18 0.403568 0.403568 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 72 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7714.18 0.403568 0.403568 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7738.56 0.403568 0.403568 0.31955\r\n> protocols.relax.FastRelax: CMD: min 7734.59 0.507894 0.507894 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7734.59 0.507894 0.507894 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 8190.77 0.507894 0.507894 0.55\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 64 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 8190.58 0.507894 0.507894 0.55\r\n> protocols.relax.FastRelax: CMD: min 8186.6 0.487182 0.487182 0.55\r\n> protocols.relax.FastRelax: MRP: 0 8186.6 8186.6 0.487182 0.487182 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 8186.6 0.487182 0.487182 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 8186.6 0.487182 0.487182 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 12\t--\t1049.17\t0\t3\r\n862,863c908,939\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 7 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 6 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 6 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 4 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 4 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 4.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 4.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n944,945c1020,1051\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 9 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 9 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 10 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 10 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 35.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 35.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n987,988c1093,1277\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 15.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 40.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:1\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n> protocols.relax.FastRelax: CMD: repeat 73040.8 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 73040.8 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 63857.7 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 75 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 57684.2 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 57710.3 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 7180.76 0.98059 0.98059 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7180.76 0.98059 0.98059 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7515.1 0.98059 0.98059 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 57 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7514.77 0.98059 0.98059 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7538.18 0.98059 0.98059 0.154\r\n> protocols.relax.FastRelax: CMD: min 7499.67 0.685759 0.685759 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7499.67 0.685759 0.685759 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7871.57 0.685759 0.685759 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 50 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7871.57 0.685759 0.685759 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7900.9 0.685759 0.685759 0.31955\r\n> protocols.relax.FastRelax: CMD: min 7877.87 0.940296 0.940296 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7877.87 0.940296 0.940296 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 8412.27 0.940296 0.940296 0.55\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 42 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 8412.23 0.940296 0.940296 0.55\r\n> protocols.relax.FastRelax: CMD: min 8405.85 1.04792 1.04792 0.55\r\n> protocols.relax.FastRelax: MRP: 0 8405.85 8405.85 1.04792 1.04792 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 8405.85 1.04792 1.04792 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 8405.85 1.04792 1.04792 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 40.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 40.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 2 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 2\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:2\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n> protocols.relax.FastRelax: CMD: repeat 67096.4 1.63795 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 67096.4 1.63795 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 63596.3 1.63795 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 91 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 57639.9 1.63795 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 57650.9 1.63795 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 7164.48 1.89496 0.760405 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7164.48 1.89496 0.760405 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7409.35 1.89496 0.760405 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 100 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7400.83 1.89496 0.760405 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7417.91 1.89496 0.760405 0.154\r\n> protocols.relax.FastRelax: CMD: min 7402.87 2.01484 0.938924 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7402.87 2.01484 0.938924 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7702.47 2.01484 0.938924 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 96 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7702.47 2.01484 0.938924 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7726.1 2.01484 0.938924 0.31955\r\n> protocols.relax.FastRelax: CMD: min 7722.72 2.05955 0.985075 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7722.72 2.05955 0.985075 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 8166.77 2.05955 0.985075 0.55\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 91 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 8166.76 2.05955 0.985075 0.55\r\n> protocols.relax.FastRelax: CMD: min 8164.47 2.0944 0.997951 0.55\r\n> protocols.relax.FastRelax: MRP: 0 8164.47 8164.47 2.0944 0.997951 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 8164.47 2.0944 0.997951 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 8164.47 2.0944 0.997951 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 2 from attempt 40.\r\n> protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n> protocols.cyclic_peptide.crosslinker.util: Setting up thioether lariat covalent bond from TRP1, atom CP2 to residue CYS12, atom SG .\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n> protocols.relax.FastRelax: CMD: repeat 8191.11 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 8191.11 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7178.53 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 123 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7175.65 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7187.35 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 7164.64 0.441486 0.441486 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7164.64 0.441486 0.441486 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7420.88 0.441486 0.441486 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 110 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7418.83 0.441486 0.441486 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7436.53 0.441486 0.441486 0.154\r\n> protocols.relax.FastRelax: CMD: min 7417.49 0.320756 0.320756 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7417.49 0.320756 0.320756 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7719.93 0.320756 0.320756 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 110 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7719.93 0.320756 0.320756 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7743.78 0.320756 0.320756 0.31955\r\n> protocols.relax.FastRelax: CMD: min 7737.33 0.470185 0.470185 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7737.33 0.470185 0.470185 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 8181.03 0.470185 0.470185 0.55\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 99 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 8181.03 0.470185 0.470185 0.55\r\n> protocols.relax.FastRelax: CMD: min 8177.3 0.496097 0.496097 0.55\r\n> protocols.relax.FastRelax: MRP: 0 8177.3 8177.3 0.496097 0.496097 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 8177.3 0.496097 0.496097 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 8177.3 0.496097 0.496097 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 16\t--\t1040.26\t2\t1\r\n1026,1090c1315,1316\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 4 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 3 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 3 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 8.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:1\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n< protocols.relax.FastRelax: CMD: repeat 210268 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 210268 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 206199 0 0 0.022\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 99 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 200364 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 200382 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 32023.2 2.60725 2.60725 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32023.2 2.60725 2.60725 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32351.5 2.60725 2.60725 0.14575\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 87 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32348.8 2.60725 2.60725 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32371.6 2.60725 2.60725 0.154\r\n< protocols.relax.FastRelax: CMD: min 32247.2 2.52849 2.52849 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32247.2 2.52849 2.52849 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32532.5 2.52849 2.52849 0.30745\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 59 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32532.4 2.52849 2.52849 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32554.9 2.52849 2.52849 0.31955\r\n< protocols.relax.FastRelax: CMD: min 32536.2 2.4484 2.4484 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 32536.2 2.4484 2.4484 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 32952.5 2.4484 2.4484 0.55\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 64 rotamers at 13 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< protocols.relax.FastRelax: CMD: repack 32954.9 2.4484 2.4484 0.55\r\n< protocols.relax.FastRelax: CMD: min 32935.2 2.58129 2.58129 0.55\r\n< protocols.relax.FastRelax: MRP: 0 32935.2 32935.2 2.58129 2.58129 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 32935.2 2.58129 2.58129 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 32935.2 2.58129 2.58129 0.55\r\n< protocols::checkpoint: Deleting checkpoints of FastRelax\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 1 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter fails.============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 9 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 9 root: N \r\n1130,1131c1356,1357\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 10 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 9 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 9 root: N \r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 8 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 7 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 7 root: N \r\n1171,1174c1397,1525\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 10 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 10 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Closure unsuccessful.\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure failed. Continuing to next job.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 4 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 4 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 14.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 33.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 1 hydrogen bonds; cutoff is 1. Filter PASSED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 1 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 1\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:1\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER FastRelax - High_Hbond_FastRelax=======================\r\n> protocols.relax.FastRelax: CMD: repeat 67065.5 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 67065.5 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 57291.7 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 104 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 49995.8 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 50083.4 0 0 0.02805\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 4.76837e-09 Deriv= -1.09827e+06 Finite Diff= 3.83239e+11\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 5.37851e-09 Deriv= -2.11821e+06 Finite Diff= 3.39747e+11\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 5.37918e-09 Deriv= -828697 Finite Diff= 3.3969e+11\r\n> core.optimization.LineMinimizer: Inaccurate G in step= 2.68993e-09 Deriv= -8.04451e+06 Finite Diff= 6.79289e+11\r\n> core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#33\r\n> protocols.relax.FastRelax: CMD: min 8485.72 1.08092 1.08092 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 8485.72 1.08092 1.08092 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 10379 1.08092 1.08092 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 66 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 9826.14 1.08092 1.08092 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 9928.89 1.08092 1.08092 0.154\r\n> protocols.relax.FastRelax: CMD: min 7418.98 1.26587 1.26587 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7418.98 1.26587 1.26587 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7743.76 1.26587 1.26587 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 87 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7742.94 1.26587 1.26587 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7768.51 1.26587 1.26587 0.31955\r\n> protocols.relax.FastRelax: CMD: min 7762.45 1.27866 1.27866 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7762.45 1.27866 1.27866 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 8238.8 1.27866 1.27866 0.55\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 73 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 8238.8 1.27866 1.27866 0.55\r\n> protocols.relax.FastRelax: CMD: min 8226.02 1.60147 1.60147 0.55\r\n> protocols.relax.FastRelax: MRP: 0 8226.02 8226.02 1.60147 1.60147 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 8226.02 1.60147 1.60147 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 8226.02 1.60147 1.60147 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_2=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: The OversaturatedHbondAcceptorFilter reports that 0 hydrogen bond acceptors in the pose are receiving more than the allowed number of hydrogen bonds. Since the cutoff is 0, the filter passes.============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: setting status to success\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 33.\r\n> protocols.generalized_kinematic_closure.selector.GeneralizedKICselector: Choosing GeneralizedKIC solution.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Closure successful.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Closure successful.\r\n> protocols.cyclic_peptide.crosslinker.util: Setting up thioether lariat covalent bond from TRP1, atom CP2 to residue CYS12, atom SG .\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Applying final FastRelax, round 1.\r\n> protocols.relax.FastRelax: CMD: repeat 8249.5 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 8249.5 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7182.92 0 0 0.022\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 117 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7157.03 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7172.98 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 7143.69 0.44778 0.44778 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7143.69 0.44778 0.44778 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7422.34 0.44778 0.44778 0.14575\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 98 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7421.58 0.44778 0.44778 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7441.01 0.44778 0.44778 0.154\r\n> protocols.relax.FastRelax: CMD: min 7418.24 0.506201 0.506201 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7418.24 0.506201 0.506201 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7745.86 0.506201 0.506201 0.30745\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 86 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 7745.8 0.506201 0.506201 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 7771.63 0.506201 0.506201 0.31955\r\n> protocols.relax.FastRelax: CMD: min 7768.15 0.464713 0.464713 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 7768.15 0.464713 0.464713 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 8253.08 0.464713 0.464713 0.55\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 70 rotamers at 13 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> protocols.relax.FastRelax: CMD: repack 8253.03 0.464713 0.464713 0.55\r\n> protocols.relax.FastRelax: CMD: min 8236.8 0.459456 0.459456 0.55\r\n> protocols.relax.FastRelax: MRP: 0 8236.8 8236.8 0.459456 0.459456 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 8236.8 0.459456 0.459456 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 8236.8 0.459456 0.459456 0.55\r\n> protocols::checkpoint: Deleting checkpoints of FastRelax\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 2 hbonds in pose.\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: Result\tRMSD\tEnergy\tHbonds\tCisPepBonds\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 19\t--\t1099.98\t2\t2\r\n1212,1214c1563,1565\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 5 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 4 root: CP2\r\n< core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 4 root: N \r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 13.\r\n---\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 11 TRP:N_Methylation:AcetylatedNtermConnectionProteinFull anchor: SG 10 root: CP2\r\n> core.conformation.Conformation: appending residue by a chemical bond in the foldtree: 14 GLY:CtermProteinFull anchor: C 10 root: N \r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 22.\r\n1244c1595\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 25.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 24.\r\n1261c1612\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 20 jobs attempted. 2 jobs returned solutions.\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 20 jobs attempted. 3 jobs returned solutions.\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_cis_sampling: S_0001.pdb\r\nOnly in /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_cis_sampling: S_0010.pdb\r\nOnly in /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling: S_0012.pdb\r\nOnly in /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling: S_0016.pdb\r\nOnly in /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_cis_sampling: S_0019.pdb\r\n",
"state": "failed"
},
"simple_cycpep_predict_thioether_lariat": {
"log": "Brief Diff:\nFiles /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_lariat/log1 and /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_lariat/log1 differ\r\nFiles /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_lariat/S_0005.pdb and /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_lariat/S_0005.pdb differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_lariat/log1 /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_lariat/log1\r\n189c189\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 101.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 69.\r\n199,228d198\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 101.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n< protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n< protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n< \tSelected residues: ALL\r\n< \tInternal hydrogen bond count:0\r\n< protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n< protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 1 from attempt 118.\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n< protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n245,247c215,217\r\n< protocols.relax.FastRelax: CMD: repeat 5588.61 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 5588.61 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 2197.97 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 4128.15 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 4128.15 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2166.94 0 0 0.022\r\n250c220\r\n< core.pack.pack_rotamers: built 61 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 54 rotamers at 9 positions.\r\n252,256c222,226\r\n< protocols.relax.FastRelax: CMD: repack 1858.33 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 1867.76 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 15.7806 0.492389 0.492389 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 15.7806 0.492389 0.492389 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 111.229 0.492389 0.492389 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 1850.4 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 1853.07 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min -4.33786 0.568855 0.568855 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -4.33786 0.568855 0.568855 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 5.7402 0.568855 0.568855 0.14575\r\n259c229\r\n< core.pack.pack_rotamers: built 46 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 56 rotamers at 9 positions.\r\n261,265c231,235\r\n< protocols.relax.FastRelax: CMD: repack 107.845 0.492389 0.492389 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 114.578 0.492389 0.492389 0.154\r\n< protocols.relax.FastRelax: CMD: min 76.3909 0.615357 0.615357 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 76.3909 0.615357 0.615357 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 156.871 0.615357 0.615357 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack -1.84727 0.568855 0.568855 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -1.45496 0.568855 0.568855 0.154\r\n> protocols.relax.FastRelax: CMD: min -9.93911 0.73844 0.73844 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -9.93911 0.73844 0.73844 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -4.80322 0.73844 0.73844 0.30745\r\n268c238\r\n< core.pack.pack_rotamers: built 50 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 59 rotamers at 9 positions.\r\n270,274c240,244\r\n< protocols.relax.FastRelax: CMD: repack 156.84 0.615357 0.615357 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 163.183 0.615357 0.615357 0.31955\r\n< protocols.relax.FastRelax: CMD: min 158.084 0.616414 0.616414 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 158.084 0.616414 0.616414 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 271.601 0.616414 0.616414 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack -5.05278 0.73844 0.73844 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep -4.65086 0.73844 0.73844 0.31955\r\n> protocols.relax.FastRelax: CMD: min -4.67058 0.738494 0.738494 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight -4.67058 0.738494 0.738494 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 2.98288 0.738494 0.738494 0.55\r\n277c247\r\n< core.pack.pack_rotamers: built 47 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 59 rotamers at 9 positions.\r\n279,283c249,253\r\n< protocols.relax.FastRelax: CMD: repack 271.599 0.616414 0.616414 0.55\r\n< protocols.relax.FastRelax: CMD: min 268.416 0.628368 0.628368 0.55\r\n< protocols.relax.FastRelax: MRP: 0 268.416 268.416 0.628368 0.628368 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 268.416 0.628368 0.628368 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 268.416 0.628368 0.628368 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 2.98288 0.738494 0.738494 0.55\r\n> protocols.relax.FastRelax: CMD: min -4.51435 1.33211 1.33211 0.55\r\n> protocols.relax.FastRelax: MRP: 0 -4.51435 -4.51435 1.33211 1.33211 \r\n> protocols.relax.FastRelax: CMD: accept_to_best -4.51435 1.33211 1.33211 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat -4.51435 1.33211 1.33211 0.55\r\n292c262,277\r\n< protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 118.\r\n---\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Storing solution 1 from attempt 69.\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Applying pre-selection mover to solution 2 from attempt 69.\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN MOVER DeclareBond - Update_cyclization_point_polymer_dependent_atoms_1=======================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsFilter: Measured 0 hydrogen bonds; cutoff is 1. Filter FAILED.\r\n> protocols.cyclic_peptide.PeptideInternalHbondsMetric: Counted 0 hbonds in pose.\r\n> protocols.rosetta_scripts.ParsedProtocol: Set filter value for in pose: 0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============Begin report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: PeptideInternalHbondsMetric summary:\r\n> \tSelected residues: ALL\r\n> \tInternal hydrogen bond count:0\r\n> protocols.rosetta_scripts.ParsedProtocol.REPORT: ============End report for ==================\r\n> protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================\r\n> protocols.rosetta_scripts.ParsedProtocol: Filter reports failure!\r\n> protocols.generalized_kinematic_closure.GeneralizedKIC: Preselection mover failed! Continuing to next solution.\r\n298,300c283,285\r\n< protocols.relax.FastRelax: CMD: repeat 308.989 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 308.989 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 61.3826 0 0 0.022\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 32.1734 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 32.1734 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 18.3325 0 0 0.022\r\n303c288\r\n< core.pack.pack_rotamers: built 49 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 60 rotamers at 9 positions.\r\n305,309c290,294\r\n< protocols.relax.FastRelax: CMD: repack 61.0932 0 0 0.022\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 63.9391 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: min 39.2753 0.2144 0.2144 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 39.2753 0.2144 0.2144 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 131.899 0.2144 0.2144 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 17.6899 0 0 0.022\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 17.8765 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: min 17.8757 2.59582e-05 2.59582e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 17.8757 2.59582e-05 2.59582e-05 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 21.5062 2.59582e-05 2.59582e-05 0.14575\r\n312c297\r\n< core.pack.pack_rotamers: built 47 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 60 rotamers at 9 positions.\r\n314,318c299,303\r\n< protocols.relax.FastRelax: CMD: repack 128.525 0.2144 0.2144 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 134.422 0.2144 0.2144 0.154\r\n< protocols.relax.FastRelax: CMD: min 108.132 0.382082 0.382082 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 108.132 0.382082 0.382082 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 184.339 0.382082 0.382082 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 21.5062 2.59582e-05 2.59582e-05 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 21.7607 2.59582e-05 2.59582e-05 0.154\r\n> protocols.relax.FastRelax: CMD: min 21.7606 2.74828e-05 2.74828e-05 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 21.7606 2.74828e-05 2.74828e-05 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.4939 2.74828e-05 2.74828e-05 0.30745\r\n321c306\r\n< core.pack.pack_rotamers: built 47 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 60 rotamers at 9 positions.\r\n323,327c308,312\r\n< protocols.relax.FastRelax: CMD: repack 184.314 0.382082 0.382082 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 190.321 0.382082 0.382082 0.31955\r\n< protocols.relax.FastRelax: CMD: min 188.151 0.405114 0.405114 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 188.151 0.405114 0.405114 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 297.36 0.405114 0.405114 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 26.4939 2.74828e-05 2.74828e-05 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 26.8672 2.74828e-05 2.74828e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: min 26.8666 1.46144e-05 1.46144e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 26.8666 1.46144e-05 1.46144e-05 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 33.9743 1.46144e-05 1.46144e-05 0.55\r\n330c315\r\n< core.pack.pack_rotamers: built 47 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 60 rotamers at 9 positions.\r\n332,336c317,321\r\n< protocols.relax.FastRelax: CMD: repack 297.357 0.405114 0.405114 0.55\r\n< protocols.relax.FastRelax: CMD: min 292.509 0.770263 0.770263 0.55\r\n< protocols.relax.FastRelax: MRP: 0 292.509 292.509 0.770263 0.770263 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 292.509 0.770263 0.770263 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 292.509 0.770263 0.770263 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 33.9743 1.46144e-05 1.46144e-05 0.55\r\n> protocols.relax.FastRelax: CMD: min 28.0913 0.509177 0.509177 0.55\r\n> protocols.relax.FastRelax: MRP: 0 28.0913 28.0913 0.509177 0.509177 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 28.0913 0.509177 0.509177 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 28.0913 0.509177 0.509177 0.55\r\n340c325\r\n< protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5\t--\t268.897\t3\t1\r\n---\r\n> protocols.cyclic_peptide_predict.SimpleCycpepPredictApplication: 5\t--\t13.905\t3\t1\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62088/simple_cycpep_predict_thioether_lariat/S_0005.pdb /home/benchmark/working_dir/commits:20348/simple_cycpep_predict_thioether_lariat/S_0005.pdb\r\n10,159c10,159\r\n< LINK CP2 VAL A 1 SG CYS A 9 1.81 \r\n< ATOM 1 N VAL A 1 6.757 4.810 -0.961 1.00 0.00 N \r\n< ATOM 2 CA VAL A 1 6.660 4.801 -2.416 1.00 0.00 C \r\n< ATOM 3 C VAL A 1 7.673 5.752 -3.041 1.00 0.00 C \r\n< ATOM 4 O VAL A 1 7.410 6.945 -3.190 1.00 0.00 O \r\n< ATOM 5 CO VAL A 1 6.458 3.729 -0.213 1.00 0.00 C \r\n< ATOM 6 OP1 VAL A 1 6.554 3.722 0.987 1.00 0.00 O \r\n< ATOM 7 CP2 VAL A 1 5.963 2.517 -0.973 1.00 0.00 C \r\n< ATOM 8 CB VAL A 1 5.241 5.204 -2.859 1.00 0.00 C \r\n< ATOM 9 CG1 VAL A 1 4.282 5.161 -1.679 1.00 0.00 C \r\n< ATOM 10 CG2 VAL A 1 5.268 6.592 -3.482 1.00 0.00 C \r\n< ATOM 11 H VAL A 1 7.059 5.652 -0.493 1.00 0.00 H \r\n< ATOM 12 HA VAL A 1 6.864 3.791 -2.771 1.00 0.00 H \r\n< ATOM 13 1HP2 VAL A 1 6.706 1.734 -1.062 1.00 0.00 H \r\n< ATOM 14 2HP2 VAL A 1 5.094 2.118 -0.460 1.00 0.00 H \r\n< ATOM 15 HB VAL A 1 4.881 4.483 -3.593 1.00 0.00 H \r\n< ATOM 16 1HG1 VAL A 1 3.284 5.448 -2.011 1.00 0.00 H \r\n< ATOM 17 2HG1 VAL A 1 4.252 4.151 -1.272 1.00 0.00 H \r\n< ATOM 18 3HG1 VAL A 1 4.621 5.854 -0.909 1.00 0.00 H \r\n< ATOM 19 1HG2 VAL A 1 4.261 6.870 -3.794 1.00 0.00 H \r\n< ATOM 20 2HG2 VAL A 1 5.634 7.312 -2.750 1.00 0.00 H \r\n< ATOM 21 3HG2 VAL A 1 5.928 6.589 -4.350 1.00 0.00 H \r\n< HETATM 22 N ORN A 2 8.833 5.216 -3.406 1.00 0.00 N \r\n< HETATM 23 CA ORN A 2 9.872 6.006 -4.056 1.00 0.00 C \r\n< HETATM 24 C ORN A 2 10.899 6.503 -3.048 1.00 0.00 C \r\n< HETATM 25 O ORN A 2 11.516 7.551 -3.240 1.00 0.00 O \r\n< HETATM 26 CB ORN A 2 10.561 5.189 -5.150 1.00 0.00 C \r\n< HETATM 27 CG ORN A 2 9.616 4.621 -6.201 1.00 0.00 C \r\n< HETATM 28 CD ORN A 2 10.258 3.467 -6.955 1.00 0.00 C \r\n< HETATM 29 NE ORN A 2 9.269 2.722 -7.781 1.00 0.00 N \r\n< HETATM 30 H ORN A 2 9.000 4.236 -3.227 1.00 0.00 H \r\n< HETATM 31 HA ORN A 2 9.406 6.879 -4.515 1.00 0.00 H \r\n< HETATM 32 1HB ORN A 2 11.097 4.355 -4.697 1.00 0.00 H \r\n< HETATM 33 2HB ORN A 2 11.295 5.811 -5.662 1.00 0.00 H \r\n< HETATM 34 1HG ORN A 2 9.348 5.404 -6.911 1.00 0.00 H \r\n< HETATM 35 2HG ORN A 2 8.706 4.267 -5.718 1.00 0.00 H \r\n< HETATM 36 1HD ORN A 2 10.712 2.775 -6.245 1.00 0.00 H \r\n< HETATM 37 2HD ORN A 2 11.039 3.851 -7.611 1.00 0.00 H \r\n< HETATM 38 1HE ORN A 2 9.733 1.967 -8.264 1.00 0.00 H \r\n< HETATM 39 2HE ORN A 2 8.853 3.349 -8.456 1.00 0.00 H \r\n< HETATM 40 3HE ORN A 2 8.547 2.345 -7.183 1.00 0.00 H \r\n< HETATM 41 N DIL A 3 11.079 5.745 -1.971 1.00 0.00 N \r\n< HETATM 42 CA DIL A 3 11.990 6.136 -0.903 1.00 0.00 C \r\n< HETATM 43 C DIL A 3 11.378 5.873 0.467 1.00 0.00 C \r\n< HETATM 44 O DIL A 3 10.713 4.859 0.676 1.00 0.00 O \r\n< HETATM 45 CB DIL A 3 13.329 5.384 -1.020 1.00 0.00 C \r\n< HETATM 46 CG1 DIL A 3 14.330 5.912 0.011 1.00 0.00 C \r\n< HETATM 47 CG2 DIL A 3 13.116 3.889 -0.844 1.00 0.00 C \r\n< HETATM 48 CD1 DIL A 3 15.755 5.479 -0.244 1.00 0.00 C \r\n< HETATM 49 H DIL A 3 10.571 4.876 -1.892 1.00 0.00 H \r\n< HETATM 50 HA DIL A 3 12.186 7.204 -0.989 1.00 0.00 H \r\n< HETATM 51 HB DIL A 3 13.764 5.567 -2.003 1.00 0.00 H \r\n< HETATM 52 1HG1 DIL A 3 14.042 5.569 1.005 1.00 0.00 H \r\n< HETATM 53 2HG1 DIL A 3 14.302 7.002 0.022 1.00 0.00 H \r\n< HETATM 54 1HG2 DIL A 3 14.073 3.373 -0.930 1.00 0.00 H \r\n< HETATM 55 2HG2 DIL A 3 12.438 3.525 -1.615 1.00 0.00 H \r\n< HETATM 56 3HG2 DIL A 3 12.686 3.695 0.138 1.00 0.00 H \r\n< HETATM 57 1HD1 DIL A 3 16.405 5.892 0.528 1.00 0.00 H \r\n< HETATM 58 2HD1 DIL A 3 16.076 5.842 -1.221 1.00 0.00 H \r\n< HETATM 59 3HD1 DIL A 3 15.815 4.392 -0.224 1.00 0.00 H \r\n< HETATM 60 N AIB A 4 11.607 6.793 1.398 1.00 0.00 N \r\n< HETATM 61 CA AIB A 4 11.095 6.652 2.756 1.00 0.00 C \r\n< HETATM 62 C AIB A 4 9.593 6.396 2.755 1.00 0.00 C \r\n< HETATM 63 O AIB A 4 8.868 6.901 1.897 1.00 0.00 O \r\n< HETATM 64 CB1 AIB A 4 11.385 7.946 3.529 1.00 0.00 C \r\n< HETATM 65 CB2 AIB A 4 11.808 5.474 3.433 1.00 0.00 C \r\n< HETATM 66 H AIB A 4 12.150 7.610 1.159 1.00 0.00 H \r\n< HETATM 67 1HB1 AIB A 4 10.950 8.795 3.032 1.00 0.00 H \r\n< HETATM 68 2HB1 AIB A 4 10.978 7.898 4.533 1.00 0.00 H \r\n< HETATM 69 3HB1 AIB A 4 12.454 8.118 3.598 1.00 0.00 H \r\n< HETATM 70 1HB2 AIB A 4 12.874 5.618 3.429 1.00 0.00 H \r\n< HETATM 71 2HB2 AIB A 4 11.486 5.365 4.462 1.00 0.00 H \r\n< HETATM 72 3HB2 AIB A 4 11.600 4.549 2.906 1.00 0.00 H \r\n< HETATM 73 N DLE A 5 9.132 5.608 3.720 1.00 0.00 N \r\n< HETATM 74 CA DLE A 5 7.732 5.203 3.775 1.00 0.00 C \r\n< HETATM 75 C DLE A 5 7.568 3.892 4.534 1.00 0.00 C \r\n< HETATM 76 O DLE A 5 8.016 3.763 5.673 1.00 0.00 O \r\n< HETATM 77 CB DLE A 5 6.889 6.297 4.442 1.00 0.00 C \r\n< HETATM 78 CG DLE A 5 5.378 6.037 4.489 1.00 0.00 C \r\n< HETATM 79 CD1 DLE A 5 4.822 6.013 3.072 1.00 0.00 C \r\n< HETATM 80 CD2 DLE A 5 4.703 7.115 5.323 1.00 0.00 C \r\n< HETATM 81 H DLE A 5 9.767 5.282 4.435 1.00 0.00 H \r\n< HETATM 82 HA DLE A 5 7.375 5.057 2.756 1.00 0.00 H \r\n< HETATM 83 1HB DLE A 5 7.048 7.232 3.908 1.00 0.00 H \r\n< HETATM 84 2HB DLE A 5 7.235 6.425 5.468 1.00 0.00 H \r\n< HETATM 85 HG DLE A 5 5.191 5.060 4.937 1.00 0.00 H \r\n< HETATM 86 1HD1 DLE A 5 3.749 5.828 3.105 1.00 0.00 H \r\n< HETATM 87 2HD1 DLE A 5 5.309 5.220 2.503 1.00 0.00 H \r\n< HETATM 88 3HD1 DLE A 5 5.010 6.972 2.591 1.00 0.00 H \r\n< HETATM 89 1HD2 DLE A 5 3.629 6.929 5.357 1.00 0.00 H \r\n< HETATM 90 2HD2 DLE A 5 4.888 8.091 4.875 1.00 0.00 H \r\n< HETATM 91 3HD2 DLE A 5 5.106 7.097 6.336 1.00 0.00 H \r\n< ATOM 92 N GLU A 6 6.922 2.922 3.895 1.00 0.00 N \r\n< ATOM 93 CA GLU A 6 6.726 1.608 4.496 1.00 0.00 C \r\n< ATOM 94 C GLU A 6 7.200 0.500 3.565 1.00 0.00 C \r\n< ATOM 95 O GLU A 6 7.829 -0.464 4.002 1.00 0.00 O \r\n< ATOM 96 CB GLU A 6 5.251 1.398 4.847 1.00 0.00 C \r\n< ATOM 97 CG GLU A 6 4.765 2.213 6.037 1.00 0.00 C \r\n< ATOM 98 CD GLU A 6 3.289 2.065 6.283 1.00 0.00 C \r\n< ATOM 99 OE1 GLU A 6 2.641 1.396 5.514 1.00 0.00 O \r\n< ATOM 100 OE2 GLU A 6 2.808 2.623 7.242 1.00 0.00 O \r\n< ATOM 101 H GLU A 6 6.558 3.099 2.970 1.00 0.00 H \r\n< ATOM 102 HA GLU A 6 7.313 1.556 5.413 1.00 0.00 H \r\n< ATOM 103 1HB GLU A 6 4.632 1.658 3.988 1.00 0.00 H \r\n< ATOM 104 2HB GLU A 6 5.077 0.345 5.069 1.00 0.00 H \r\n< ATOM 105 1HG GLU A 6 5.304 1.893 6.928 1.00 0.00 H \r\n< ATOM 106 2HG GLU A 6 4.996 3.263 5.863 1.00 0.00 H \r\n< ATOM 107 N LEU A 7 6.894 0.643 2.280 1.00 0.00 N \r\n< ATOM 108 CA LEU A 7 6.998 -0.467 1.340 1.00 0.00 C \r\n< ATOM 109 C LEU A 7 8.058 -0.194 0.281 1.00 0.00 C \r\n< ATOM 110 O LEU A 7 8.731 0.836 0.313 1.00 0.00 O \r\n< ATOM 111 CB LEU A 7 5.644 -0.718 0.664 1.00 0.00 C \r\n< ATOM 112 CG LEU A 7 4.460 -0.950 1.612 1.00 0.00 C \r\n< ATOM 113 CD1 LEU A 7 3.176 -1.065 0.802 1.00 0.00 C \r\n< ATOM 114 CD2 LEU A 7 4.704 -2.208 2.431 1.00 0.00 C \r\n< ATOM 115 H LEU A 7 6.581 1.543 1.946 1.00 0.00 H \r\n< ATOM 116 HA LEU A 7 7.285 -1.361 1.892 1.00 0.00 H \r\n< ATOM 117 1HB LEU A 7 5.404 0.140 0.038 1.00 0.00 H \r\n< ATOM 118 2HB LEU A 7 5.732 -1.595 0.024 1.00 0.00 H \r\n< ATOM 119 HG LEU A 7 4.357 -0.095 2.281 1.00 0.00 H \r\n< ATOM 120 1HD1 LEU A 7 2.335 -1.229 1.476 1.00 0.00 H \r\n< ATOM 121 2HD1 LEU A 7 3.016 -0.144 0.241 1.00 0.00 H \r\n< ATOM 122 3HD1 LEU A 7 3.256 -1.903 0.111 1.00 0.00 H \r\n< ATOM 123 1HD2 LEU A 7 3.863 -2.372 3.106 1.00 0.00 H \r\n< ATOM 124 2HD2 LEU A 7 4.806 -3.063 1.763 1.00 0.00 H \r\n< ATOM 125 3HD2 LEU A 7 5.619 -2.092 3.014 1.00 0.00 H \r\n< HETATM 126 N DPP A 8 8.203 -1.124 -0.657 1.00 0.00 N \r\n< HETATM 127 CA DPP A 8 9.173 -0.979 -1.736 1.00 0.00 C \r\n< HETATM 128 C DPP A 8 8.521 -0.412 -2.990 1.00 0.00 C \r\n< HETATM 129 O DPP A 8 9.100 -0.457 -4.076 1.00 0.00 O \r\n< HETATM 130 CB DPP A 8 9.831 -2.317 -2.040 1.00 0.00 C \r\n< HETATM 131 NG DPP A 8 10.642 -2.801 -0.856 1.00 0.00 N \r\n< HETATM 132 H DPP A 8 7.626 -1.952 -0.622 1.00 0.00 H \r\n< HETATM 133 HA DPP A 8 9.939 -0.275 -1.410 1.00 0.00 H \r\n< HETATM 134 1HB DPP A 8 10.494 -2.210 -2.898 1.00 0.00 H \r\n< HETATM 135 2HB DPP A 8 9.063 -3.057 -2.265 1.00 0.00 H \r\n< HETATM 136 1HG DPP A 8 10.039 -3.086 -0.095 1.00 0.00 H \r\n< HETATM 137 2HG DPP A 8 11.250 -2.069 -0.504 1.00 0.00 H \r\n< HETATM 138 3HG DPP A 8 11.215 -3.598 -1.097 1.00 0.00 H \r\n< ATOM 139 N CYS A 9 7.314 0.121 -2.835 1.00 0.00 N \r\n< ATOM 140 CA CYS A 9 6.593 0.724 -3.949 1.00 0.00 C \r\n< ATOM 141 C CYS A 9 7.416 1.825 -4.606 1.00 0.00 C \r\n< ATOM 142 O CYS A 9 8.221 2.486 -3.951 1.00 0.00 O \r\n< ATOM 143 OXT CYS A 9 7.283 2.057 -5.776 1.00 0.00 O \r\n< ATOM 144 CB CYS A 9 5.260 1.304 -3.477 1.00 0.00 C \r\n< ATOM 145 SG CYS A 9 5.402 2.908 -2.653 1.00 0.00 S \r\n< ATOM 146 H CYS A 9 6.885 0.108 -1.921 1.00 0.00 H \r\n< ATOM 147 HA CYS A 9 6.393 -0.050 -4.691 1.00 0.00 H \r\n< ATOM 148 1HB CYS A 9 4.591 1.421 -4.330 1.00 0.00 H \r\n< ATOM 149 2HB CYS A 9 4.787 0.609 -2.783 1.00 0.00 H \r\n---\r\n> LINK CP2 VAL A 1 SG CYS A 9 1.82 \r\n> ATOM 1 N VAL A 1 13.932 1.970 4.707 1.00 0.00 N \r\n> ATOM 2 CA VAL A 1 14.601 2.928 3.836 1.00 0.00 C \r\n> ATOM 3 C VAL A 1 13.823 3.135 2.543 1.00 0.00 C \r\n> ATOM 4 O VAL A 1 12.602 2.984 2.511 1.00 0.00 O \r\n> ATOM 5 CO VAL A 1 14.026 2.030 6.051 1.00 0.00 C \r\n> ATOM 6 OP1 VAL A 1 14.651 2.885 6.622 1.00 0.00 O \r\n> ATOM 7 CP2 VAL A 1 13.271 0.961 6.813 1.00 0.00 C \r\n> ATOM 8 CB VAL A 1 16.025 2.443 3.503 1.00 0.00 C \r\n> ATOM 9 CG1 VAL A 1 16.875 2.382 4.763 1.00 0.00 C \r\n> ATOM 10 CG2 VAL A 1 15.963 1.082 2.827 1.00 0.00 C \r\n> ATOM 11 H VAL A 1 13.376 1.234 4.294 1.00 0.00 H \r\n> ATOM 12 HA VAL A 1 14.670 3.883 4.359 1.00 0.00 H \r\n> ATOM 13 1HP2 VAL A 1 13.913 0.189 7.219 1.00 0.00 H \r\n> ATOM 14 2HP2 VAL A 1 12.733 1.433 7.628 1.00 0.00 H \r\n> ATOM 15 HB VAL A 1 16.496 3.162 2.832 1.00 0.00 H \r\n> ATOM 16 1HG1 VAL A 1 17.878 2.038 4.509 1.00 0.00 H \r\n> ATOM 17 2HG1 VAL A 1 16.935 3.375 5.210 1.00 0.00 H \r\n> ATOM 18 3HG1 VAL A 1 16.424 1.690 5.473 1.00 0.00 H \r\n> ATOM 19 1HG2 VAL A 1 16.973 0.746 2.594 1.00 0.00 H \r\n> ATOM 20 2HG2 VAL A 1 15.487 0.365 3.496 1.00 0.00 H \r\n> ATOM 21 3HG2 VAL A 1 15.385 1.158 1.906 1.00 0.00 H \r\n> HETATM 22 N ORN A 2 14.537 3.481 1.477 1.00 0.00 N \r\n> HETATM 23 CA ORN A 2 13.932 3.601 0.156 1.00 0.00 C \r\n> HETATM 24 C ORN A 2 13.231 4.943 -0.009 1.00 0.00 C \r\n> HETATM 25 O ORN A 2 13.557 5.719 -0.908 1.00 0.00 O \r\n> HETATM 26 CB ORN A 2 14.989 3.422 -0.935 1.00 0.00 C \r\n> HETATM 27 CG ORN A 2 15.660 2.055 -0.944 1.00 0.00 C \r\n> HETATM 28 CD ORN A 2 16.621 1.918 -2.115 1.00 0.00 C \r\n> HETATM 29 NE ORN A 2 17.284 0.586 -2.139 1.00 0.00 N \r\n> HETATM 30 H ORN A 2 15.524 3.666 1.585 1.00 0.00 H \r\n> HETATM 31 HA ORN A 2 13.182 2.817 0.046 1.00 0.00 H \r\n> HETATM 32 1HB ORN A 2 15.768 4.176 -0.814 1.00 0.00 H \r\n> HETATM 33 2HB ORN A 2 14.533 3.577 -1.913 1.00 0.00 H \r\n> HETATM 34 1HG ORN A 2 14.899 1.277 -1.016 1.00 0.00 H \r\n> HETATM 35 2HG ORN A 2 16.211 1.914 -0.015 1.00 0.00 H \r\n> HETATM 36 1HD ORN A 2 17.389 2.690 -2.048 1.00 0.00 H \r\n> HETATM 37 2HD ORN A 2 16.077 2.053 -3.050 1.00 0.00 H \r\n> HETATM 38 1HE ORN A 2 17.911 0.535 -2.929 1.00 0.00 H \r\n> HETATM 39 2HE ORN A 2 16.583 -0.138 -2.219 1.00 0.00 H \r\n> HETATM 40 3HE ORN A 2 17.807 0.454 -1.285 1.00 0.00 H \r\n> HETATM 41 N DIL A 3 12.266 5.212 0.863 1.00 0.00 N \r\n> HETATM 42 CA DIL A 3 11.503 6.453 0.804 1.00 0.00 C \r\n> HETATM 43 C DIL A 3 10.007 6.177 0.726 1.00 0.00 C \r\n> HETATM 44 O DIL A 3 9.204 7.096 0.560 1.00 0.00 O \r\n> HETATM 45 CB DIL A 3 11.799 7.338 2.028 1.00 0.00 C \r\n> HETATM 46 CG1 DIL A 3 11.367 6.632 3.316 1.00 0.00 C \r\n> HETATM 47 CG2 DIL A 3 13.277 7.693 2.083 1.00 0.00 C \r\n> HETATM 48 CD1 DIL A 3 11.429 7.509 4.545 1.00 0.00 C \r\n> HETATM 49 H DIL A 3 12.055 4.539 1.586 1.00 0.00 H \r\n> HETATM 50 HA DIL A 3 11.796 6.996 -0.093 1.00 0.00 H \r\n> HETATM 51 HB DIL A 3 11.217 8.257 1.962 1.00 0.00 H \r\n> HETATM 52 1HG1 DIL A 3 12.002 5.762 3.484 1.00 0.00 H \r\n> HETATM 53 2HG1 DIL A 3 10.343 6.271 3.207 1.00 0.00 H \r\n> HETATM 54 1HG2 DIL A 3 13.469 8.319 2.954 1.00 0.00 H \r\n> HETATM 55 2HG2 DIL A 3 13.555 8.235 1.180 1.00 0.00 H \r\n> HETATM 56 3HG2 DIL A 3 13.868 6.780 2.155 1.00 0.00 H \r\n> HETATM 57 1HD1 DIL A 3 11.108 6.939 5.416 1.00 0.00 H \r\n> HETATM 58 2HD1 DIL A 3 10.772 8.369 4.412 1.00 0.00 H \r\n> HETATM 59 3HD1 DIL A 3 12.452 7.853 4.694 1.00 0.00 H \r\n> HETATM 60 N AIB A 4 9.638 4.906 0.847 1.00 0.00 N \r\n> HETATM 61 CA AIB A 4 8.238 4.526 0.995 1.00 0.00 C \r\n> HETATM 62 C AIB A 4 7.965 3.959 2.382 1.00 0.00 C \r\n> HETATM 63 O AIB A 4 6.832 3.605 2.707 1.00 0.00 O \r\n> HETATM 64 CB1 AIB A 4 7.901 3.464 -0.060 1.00 0.00 C \r\n> HETATM 65 CB2 AIB A 4 7.363 5.768 0.777 1.00 0.00 C \r\n> HETATM 66 H AIB A 4 10.345 4.185 0.835 1.00 0.00 H \r\n> HETATM 67 1HB1 AIB A 4 8.550 2.612 0.033 1.00 0.00 H \r\n> HETATM 68 2HB1 AIB A 4 6.878 3.121 0.048 1.00 0.00 H \r\n> HETATM 69 3HB1 AIB A 4 8.028 3.865 -1.060 1.00 0.00 H \r\n> HETATM 70 1HB2 AIB A 4 7.551 6.203 -0.189 1.00 0.00 H \r\n> HETATM 71 2HB2 AIB A 4 6.311 5.516 0.834 1.00 0.00 H \r\n> HETATM 72 3HB2 AIB A 4 7.579 6.524 1.525 1.00 0.00 H \r\n> HETATM 73 N DLE A 5 9.011 3.874 3.197 1.00 0.00 N \r\n> HETATM 74 CA DLE A 5 8.873 3.420 4.576 1.00 0.00 C \r\n> HETATM 75 C DLE A 5 8.871 1.899 4.658 1.00 0.00 C \r\n> HETATM 76 O DLE A 5 9.727 1.235 4.074 1.00 0.00 O \r\n> HETATM 77 CB DLE A 5 10.012 3.983 5.436 1.00 0.00 C \r\n> HETATM 78 CG DLE A 5 10.006 3.558 6.910 1.00 0.00 C \r\n> HETATM 79 CD1 DLE A 5 8.751 4.092 7.587 1.00 0.00 C \r\n> HETATM 80 CD2 DLE A 5 11.260 4.080 7.594 1.00 0.00 C \r\n> HETATM 81 H DLE A 5 9.926 4.130 2.853 1.00 0.00 H \r\n> HETATM 82 HA DLE A 5 7.925 3.787 4.967 1.00 0.00 H \r\n> HETATM 83 1HB DLE A 5 9.966 5.071 5.404 1.00 0.00 H \r\n> HETATM 84 2HB DLE A 5 10.962 3.668 5.004 1.00 0.00 H \r\n> HETATM 85 HG DLE A 5 9.983 2.470 6.975 1.00 0.00 H \r\n> HETATM 86 1HD1 DLE A 5 8.746 3.790 8.634 1.00 0.00 H \r\n> HETATM 87 2HD1 DLE A 5 7.869 3.687 7.089 1.00 0.00 H \r\n> HETATM 88 3HD1 DLE A 5 8.737 5.179 7.523 1.00 0.00 H \r\n> HETATM 89 1HD2 DLE A 5 11.256 3.778 8.642 1.00 0.00 H \r\n> HETATM 90 2HD2 DLE A 5 11.283 5.168 7.531 1.00 0.00 H \r\n> HETATM 91 3HD2 DLE A 5 12.141 3.669 7.101 1.00 0.00 H \r\n> ATOM 92 N GLU A 6 7.903 1.353 5.386 1.00 0.00 N \r\n> ATOM 93 CA GLU A 6 7.850 -0.083 5.637 1.00 0.00 C \r\n> ATOM 94 C GLU A 6 7.662 -0.861 4.341 1.00 0.00 C \r\n> ATOM 95 O GLU A 6 7.981 -2.048 4.266 1.00 0.00 O \r\n> ATOM 96 CB GLU A 6 6.717 -0.413 6.610 1.00 0.00 C \r\n> ATOM 97 CG GLU A 6 6.929 0.112 8.023 1.00 0.00 C \r\n> ATOM 98 CD GLU A 6 5.786 -0.211 8.945 1.00 0.00 C \r\n> ATOM 99 OE1 GLU A 6 4.814 -0.761 8.485 1.00 0.00 O \r\n> ATOM 100 OE2 GLU A 6 5.885 0.092 10.111 1.00 0.00 O \r\n> ATOM 101 H GLU A 6 7.186 1.947 5.777 1.00 0.00 H \r\n> ATOM 102 HA GLU A 6 8.796 -0.391 6.084 1.00 0.00 H \r\n> ATOM 103 1HB GLU A 6 5.782 0.004 6.235 1.00 0.00 H \r\n> ATOM 104 2HB GLU A 6 6.592 -1.494 6.670 1.00 0.00 H \r\n> ATOM 105 1HG GLU A 6 7.842 -0.325 8.428 1.00 0.00 H \r\n> ATOM 106 2HG GLU A 6 7.063 1.192 7.982 1.00 0.00 H \r\n> ATOM 107 N LEU A 7 7.143 -0.186 3.321 1.00 0.00 N \r\n> ATOM 108 CA LEU A 7 6.881 -0.821 2.035 1.00 0.00 C \r\n> ATOM 109 C LEU A 7 8.172 -1.302 1.385 1.00 0.00 C \r\n> ATOM 110 O LEU A 7 8.151 -2.152 0.494 1.00 0.00 O \r\n> ATOM 111 CB LEU A 7 6.162 0.156 1.097 1.00 0.00 C \r\n> ATOM 112 CG LEU A 7 4.736 0.545 1.508 1.00 0.00 C \r\n> ATOM 113 CD1 LEU A 7 4.218 1.634 0.578 1.00 0.00 C \r\n> ATOM 114 CD2 LEU A 7 3.841 -0.685 1.462 1.00 0.00 C \r\n> ATOM 115 H LEU A 7 6.925 0.793 3.439 1.00 0.00 H \r\n> ATOM 116 HA LEU A 7 6.238 -1.685 2.201 1.00 0.00 H \r\n> ATOM 117 1HB LEU A 7 6.749 1.071 1.033 1.00 0.00 H \r\n> ATOM 118 2HB LEU A 7 6.111 -0.289 0.104 1.00 0.00 H \r\n> ATOM 119 HG LEU A 7 4.746 0.948 2.521 1.00 0.00 H \r\n> ATOM 120 1HD1 LEU A 7 3.204 1.910 0.870 1.00 0.00 H \r\n> ATOM 121 2HD1 LEU A 7 4.865 2.508 0.646 1.00 0.00 H \r\n> ATOM 122 3HD1 LEU A 7 4.212 1.264 -0.446 1.00 0.00 H \r\n> ATOM 123 1HD2 LEU A 7 2.827 -0.409 1.755 1.00 0.00 H \r\n> ATOM 124 2HD2 LEU A 7 3.829 -1.088 0.449 1.00 0.00 H \r\n> ATOM 125 3HD2 LEU A 7 4.224 -1.440 2.149 1.00 0.00 H \r\n> HETATM 126 N DPP A 8 9.295 -0.753 1.835 1.00 0.00 N \r\n> HETATM 127 CA DPP A 8 10.593 -1.077 1.254 1.00 0.00 C \r\n> HETATM 128 C DPP A 8 11.597 -1.464 2.331 1.00 0.00 C \r\n> HETATM 129 O DPP A 8 12.808 -1.370 2.127 1.00 0.00 O \r\n> HETATM 130 CB DPP A 8 11.116 0.097 0.439 1.00 0.00 C \r\n> HETATM 131 NG DPP A 8 10.356 0.233 -0.863 1.00 0.00 N \r\n> HETATM 132 H DPP A 8 9.249 -0.094 2.599 1.00 0.00 H \r\n> HETATM 133 HA DPP A 8 10.463 -1.934 0.593 1.00 0.00 H \r\n> HETATM 134 1HB DPP A 8 12.172 -0.058 0.215 1.00 0.00 H \r\n> HETATM 135 2HB DPP A 8 10.999 1.018 1.011 1.00 0.00 H \r\n> HETATM 136 1HG DPP A 8 9.412 0.557 -0.701 1.00 0.00 H \r\n> HETATM 137 2HG DPP A 8 10.293 -0.658 -1.345 1.00 0.00 H \r\n> HETATM 138 3HG DPP A 8 10.796 0.897 -1.485 1.00 0.00 H \r\n> ATOM 139 N CYS A 9 11.088 -1.900 3.478 1.00 0.00 N \r\n> ATOM 140 CA CYS A 9 11.939 -2.378 4.562 1.00 0.00 C \r\n> ATOM 141 C CYS A 9 11.108 -2.881 5.734 1.00 0.00 C \r\n> ATOM 142 O CYS A 9 10.000 -2.401 5.974 1.00 0.00 O \r\n> ATOM 143 OXT CYS A 9 11.531 -3.757 6.437 1.00 0.00 O \r\n> ATOM 144 CB CYS A 9 12.870 -1.265 5.044 1.00 0.00 C \r\n> ATOM 145 SG CYS A 9 12.014 0.144 5.788 1.00 0.00 S \r\n> ATOM 146 H CYS A 9 10.086 -1.901 3.603 1.00 0.00 H \r\n> ATOM 147 HA CYS A 9 12.547 -3.201 4.187 1.00 0.00 H \r\n> ATOM 148 1HB CYS A 9 13.565 -1.667 5.783 1.00 0.00 H \r\n> ATOM 149 2HB CYS A 9 13.461 -0.896 4.206 1.00 0.00 H \r\n324,333c324,333\r\n< pose -26.2885 249.588 18.5325 0.43613 0.50435 -0.41451 -9.548 0 0 -3.21928 0 0 0 0.64294 28.2552 -0.21528 0 8.79963 1.82333 268.897\r\n< VAL:AcetylatedNtermConnectionProteinFull_1 -5.95841 123.758 2.75687 0.34872 -0.40644 -0.17132 -2.94089 0 0 0 0 0 0 0.0245 19.1175 0 0 2.64269 0 139.171\r\n< DORN_2 -2.25905 0.09835 3.34371 0.01009 0.25289 0.36454 -3.37925 0 0 0 0 0 0 0.03953 2.03608 -0.17372 0 0 -0.03722 0.29596\r\n< DILE_3 -2.01682 0.26313 1.49136 0.0266 0.0892 -0.2116 -0.09912 0 0 0 0 0 0 -0.02 0.59507 -0.25837 0 2.30374 -0.04004 2.12314\r\n< AIB_4 -1.71592 0.39042 0.74063 0.00355 0 -0.12228 -0.83257 0 0 0 0 0 0 0.11889 0 0 0 0 -0.44152 -1.8588\r\n< DLEU_5 -2.62254 0.67942 1.16022 0.01692 0.08326 0.09411 -0.51111 0 0 0 0 0 0 -0.03798 0.23208 -0.12614 0 1.66147 -0.05871 0.57099\r\n< GLU_6 -2.4537 0.38784 1.45907 0.00596 0.26408 -0.04009 -0.2556 0 0 0 0 0 0 0.53808 2.75191 -0.03949 0 -2.72453 0.99725 0.8908\r\n< LEU_7 -3.451 0.72171 1.89955 0.01541 0.04201 -0.28989 1.14919 0 0 0 0 0 0 -0.03042 0.13147 0.3293 0 1.66147 1.06172 3.24052\r\n< DPP_8 -1.10747 0.09417 1.21017 0.00341 0.06372 -0.26442 1.08627 0 0 0 0 0 0 0.01034 0.10766 0.05314 0 0 0.39315 1.65013\r\n< CYS:CtermProteinFull:SidechainConjugation_9 -4.70354 123.195 4.47095 0.00547 0.11563 0.22643 -3.76493 0 0 0 0 0 0 0 3.2834 0 0 3.25479 -0.0513 126.032\r\n---\r\n> pose -31.4698 14.2258 19.3403 0.12129 0.83466 -1.44075 -4.04144 0 -2.75117 0 0 0 0 0.59214 6.70597 -0.0802 0 8.79963 3.06864 13.905\r\n> VAL:AcetylatedNtermConnectionProteinFull_1 -4.56409 1.39403 2.11442 0.03381 -0.10913 -0.31197 -1.40861 0 0 0 0 0 0 0.14861 0.07426 0 0 2.64269 0 0.01402\r\n> DORN_2 -1.91003 0.61832 0.64173 0.00796 0.2085 -0.20273 0.17865 0 0 0 0 0 0 0.00441 0.8194 0.30252 0 0 0.43325 1.10196\r\n> DILE_3 -3.23789 4.3632 1.44258 0.02659 0.10796 -0.12761 -1.24683 0 0 0 0 0 0 0.30384 0.08914 -0.01829 0 2.30374 0.59932 4.60575\r\n> AIB_4 -2.97298 4.10395 1.30293 0.00441 0 -0.10138 -0.99371 0 0 0 0 0 0 0.06969 0 0 0 0 1.37086 2.78378\r\n> DLEU_5 -5.67761 0.84642 3.14352 0.01707 0.07868 -0.13051 -0.17154 0 0 0 0 0 0 0.10479 0.66288 -0.26036 0 1.66147 1.08401 1.35884\r\n> GLU_6 -3.18852 0.5535 2.73682 0.00611 0.29074 0.04673 0.4982 0 0 0 0 0 0 -0.07304 2.73368 -0.27335 0 -2.72453 -0.43975 0.1666\r\n> LEU_7 -2.7256 0.5154 2.02242 0.01722 0.08798 -0.26367 -0.36026 0 0 0 0 0 0 -0.04176 0.09628 -0.0791 0 1.66147 -0.42934 0.50106\r\n> DPP_8 -3.13072 0.71388 2.9674 0.00471 0.06871 -0.44986 -1.10985 0 0 0 0 0 0 0.0756 0.4579 0.24837 0 0 0.16996 0.0161\r\n> CYS:CtermProteinFull:SidechainConjugation_9 -4.06233 1.11706 2.96845 0.0034 0.10123 0.10024 0.5725 0 0 0 0 0 0 0 1.77242 0 0 3.25479 0.28032 6.1081\r\n341c341\r\n< TOTAL_SCORE: 268.897\r\n---\r\n> TOTAL_SCORE: 13.905\r\n343,352c343,352\r\n< TOTAL_WTD: fa_atr: -26.288 fa_rep: 249.588 fa_sol: 18.533 fa_intra_rep: 0.436 fa_intra_sol_xover4: 0.504 lk_ball_wtd: -0.415 fa_elec: -9.548 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: -3.219 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.643 fa_dun: 28.255 p_aa_pp: -0.215 yhh_planarity: 0.000 ref: 8.800 rama_prepro: 1.823\r\n< RSD_WTD: 1 fa_atr: -5.958 fa_rep: 123.758 fa_sol: 2.757 fa_intra_rep: 0.349 fa_intra_sol_xover4: -0.406 lk_ball_wtd: -0.171 fa_elec: -2.941 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.024 fa_dun: 19.118 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 2.643 rama_prepro: 0.000\r\n< RSD_WTD: 2 fa_atr: -2.259 fa_rep: 0.098 fa_sol: 3.344 fa_intra_rep: 0.010 fa_intra_sol_xover4: 0.253 lk_ball_wtd: 0.365 fa_elec: -3.379 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.040 fa_dun: 2.036 p_aa_pp: -0.174 yhh_planarity: 0.000 ref: 0.000 rama_prepro: -0.037\r\n< RSD_WTD: 3 fa_atr: -2.017 fa_rep: 0.263 fa_sol: 1.491 fa_intra_rep: 0.027 fa_intra_sol_xover4: 0.089 lk_ball_wtd: -0.212 fa_elec: -0.099 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.020 fa_dun: 0.595 p_aa_pp: -0.258 yhh_planarity: 0.000 ref: 2.304 rama_prepro: -0.040\r\n< RSD_WTD: 4 fa_atr: -1.716 fa_rep: 0.390 fa_sol: 0.741 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.122 fa_elec: -0.833 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.119 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: -0.442\r\n< RSD_WTD: 5 fa_atr: -2.623 fa_rep: 0.679 fa_sol: 1.160 fa_intra_rep: 0.017 fa_intra_sol_xover4: 0.083 lk_ball_wtd: 0.094 fa_elec: -0.511 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.038 fa_dun: 0.232 p_aa_pp: -0.126 yhh_planarity: 0.000 ref: 1.661 rama_prepro: -0.059\r\n< RSD_WTD: 6 fa_atr: -2.454 fa_rep: 0.388 fa_sol: 1.459 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.264 lk_ball_wtd: -0.040 fa_elec: -0.256 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.538 fa_dun: 2.752 p_aa_pp: -0.039 yhh_planarity: 0.000 ref: -2.725 rama_prepro: 0.997\r\n< RSD_WTD: 7 fa_atr: -3.451 fa_rep: 0.722 fa_sol: 1.900 fa_intra_rep: 0.015 fa_intra_sol_xover4: 0.042 lk_ball_wtd: -0.290 fa_elec: 1.149 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.030 fa_dun: 0.131 p_aa_pp: 0.329 yhh_planarity: 0.000 ref: 1.661 rama_prepro: 1.062\r\n< RSD_WTD: 8 fa_atr: -1.107 fa_rep: 0.094 fa_sol: 1.210 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.064 lk_ball_wtd: -0.264 fa_elec: 1.086 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.010 fa_dun: 0.108 p_aa_pp: 0.053 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.393\r\n< RSD_WTD: 9 fa_atr: -4.704 fa_rep: 123.195 fa_sol: 4.471 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.116 lk_ball_wtd: 0.226 fa_elec: -3.765 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 3.283 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 3.255 rama_prepro: -0.051\r\n---\r\n> TOTAL_WTD: fa_atr: -31.470 fa_rep: 14.226 fa_sol: 19.340 fa_intra_rep: 0.121 fa_intra_sol_xover4: 0.835 lk_ball_wtd: -1.441 fa_elec: -4.041 pro_close: 0.000 hbond_sr_bb: -2.751 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.592 fa_dun: 6.706 p_aa_pp: -0.080 yhh_planarity: 0.000 ref: 8.800 rama_prepro: 3.069\r\n> RSD_WTD: 1 fa_atr: -4.564 fa_rep: 1.394 fa_sol: 2.114 fa_intra_rep: 0.034 fa_intra_sol_xover4: -0.109 lk_ball_wtd: -0.312 fa_elec: -1.409 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.149 fa_dun: 0.074 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 2.643 rama_prepro: 0.000\r\n> RSD_WTD: 2 fa_atr: -1.910 fa_rep: 0.618 fa_sol: 0.642 fa_intra_rep: 0.008 fa_intra_sol_xover4: 0.208 lk_ball_wtd: -0.203 fa_elec: 0.179 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.004 fa_dun: 0.819 p_aa_pp: 0.303 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.433\r\n> RSD_WTD: 3 fa_atr: -3.238 fa_rep: 4.363 fa_sol: 1.443 fa_intra_rep: 0.027 fa_intra_sol_xover4: 0.108 lk_ball_wtd: -0.128 fa_elec: -1.247 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.304 fa_dun: 0.089 p_aa_pp: -0.018 yhh_planarity: 0.000 ref: 2.304 rama_prepro: 0.599\r\n> RSD_WTD: 4 fa_atr: -2.973 fa_rep: 4.104 fa_sol: 1.303 fa_intra_rep: 0.004 fa_intra_sol_xover4: 0.000 lk_ball_wtd: -0.101 fa_elec: -0.994 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.070 fa_dun: 0.000 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 1.371\r\n> RSD_WTD: 5 fa_atr: -5.678 fa_rep: 0.846 fa_sol: 3.144 fa_intra_rep: 0.017 fa_intra_sol_xover4: 0.079 lk_ball_wtd: -0.131 fa_elec: -0.172 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.105 fa_dun: 0.663 p_aa_pp: -0.260 yhh_planarity: 0.000 ref: 1.661 rama_prepro: 1.084\r\n> RSD_WTD: 6 fa_atr: -3.189 fa_rep: 0.553 fa_sol: 2.737 fa_intra_rep: 0.006 fa_intra_sol_xover4: 0.291 lk_ball_wtd: 0.047 fa_elec: 0.498 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.073 fa_dun: 2.734 p_aa_pp: -0.273 yhh_planarity: 0.000 ref: -2.725 rama_prepro: -0.440\r\n> RSD_WTD: 7 fa_atr: -2.726 fa_rep: 0.515 fa_sol: 2.022 fa_intra_rep: 0.017 fa_intra_sol_xover4: 0.088 lk_ball_wtd: -0.264 fa_elec: -0.360 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: -0.042 fa_dun: 0.096 p_aa_pp: -0.079 yhh_planarity: 0.000 ref: 1.661 rama_prepro: -0.429\r\n> RSD_WTD: 8 fa_atr: -3.131 fa_rep: 0.714 fa_sol: 2.967 fa_intra_rep: 0.005 fa_intra_sol_xover4: 0.069 lk_ball_wtd: -0.450 fa_elec: -1.110 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.076 fa_dun: 0.458 p_aa_pp: 0.248 yhh_planarity: 0.000 ref: 0.000 rama_prepro: 0.170\r\n> RSD_WTD: 9 fa_atr: -4.062 fa_rep: 1.117 fa_sol: 2.968 fa_intra_rep: 0.003 fa_intra_sol_xover4: 0.101 lk_ball_wtd: 0.100 fa_elec: 0.573 pro_close: 0.000 hbond_sr_bb: 0.000 hbond_lr_bb: 0.000 hbond_bb_sc: 0.000 hbond_sc: 0.000 dslf_fa13: 0.000 omega: 0.000 fa_dun: 1.772 p_aa_pp: 0.000 yhh_planarity: 0.000 ref: 3.255 rama_prepro: 0.280\r\n",
"state": "failed"
},
"simple_cycpep_predict_tma": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_trigonal_planar_metal": {
"log": "",
"state": "passed"
},
"simple_cycpep_predict_trigonal_pyramidal_metal": {
"log": "",
"state": "passed"
},
"simple_dna_test": {
"log": "",
"state": "passed"
},
"simple_glycosylation": {
"log": "",
"state": "passed"
},
"simple_glycosylation_alternate_AAs": {
"log": "",
"state": "passed"
},
"simple_grafting_movers": {
"log": "",
"state": "passed"
},
"simple_hbondstoatom": {
"log": "",
"state": "passed"
},
"simple_metric_cache": {
"log": "",
"state": "passed"
},
"simple_metric_features": {
"log": "",
"state": "passed"
},
"simple_metric_filter": {
"log": "",
"state": "passed"
},
"simple_metrics": {
"log": "",
"state": "passed"
},
"simple_metrics_in_protocols": {
"log": "",
"state": "passed"
},
"simple_metrics_per_residue": {
"log": "",
"state": "passed"
},
"site_constraint": {
"log": "",
"state": "passed"
},
"small_molecule_lattice_dock": {
"log": "",
"state": "passed"
},
"smallmover_resselector": {
"log": "",
"state": "passed"
},
"smart_annealer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_longer": {
"log": "",
"state": "passed"
},
"splice_in_4loops_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_longer": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_same": {
"log": "",
"state": "passed"
},
"splice_out_H1_H2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_H3_longer": {
"log": "",
"state": "passed"
},
"splice_out_H3_same": {
"log": "",
"state": "passed"
},
"splice_out_H3_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_longer": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_same": {
"log": "",
"state": "passed"
},
"splice_out_L1_L2_shorter": {
"log": "",
"state": "passed"
},
"splice_out_L3_longer": {
"log": "",
"state": "passed"
},
"splice_out_L3_same": {
"log": "",
"state": "passed"
},
"splice_out_L3_shorter": {
"log": "",
"state": "passed"
},
"startfrom_file": {
"log": "",
"state": "passed"
},
"stepwise_lores": {
"log": "",
"state": "passed"
},
"stored_residue_subset": {
"log": "",
"state": "passed"
},
"struc_set_fragment_picker": {
"log": "",
"state": "passed"
},
"super_aln": {
"log": "",
"state": "passed"
},
"supercharge": {
"log": "",
"state": "passed"
},
"surface_docking": {
"log": "",
"state": "passed"
},
"swa_protein_CCDclose": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Cterminus": {
"log": "",
"state": "passed"
},
"swa_protein_build_at_Nterminus": {
"log": "",
"state": "passed"
},
"swa_protein_cluster": {
"log": "",
"state": "passed"
},
"swa_protein_combine_loops": {
"log": "",
"state": "passed"
},
"swa_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swa_protein_prepack": {
"log": "",
"state": "passed"
},
"swa_rna_erraser": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_01_append": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_02_prepend": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_03_append_to_silent": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_04_clustering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_05_prepend_to_5primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_06_append_to_3primeterminus": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_07_prepend_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_08_append_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_09_sample_virtual_ribose": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_10_prepend_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_11_append_and_ccd_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_12_helix_addition": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_13_chunk_combination_and_closure": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_14_combine_long_loop_filtering": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_15_combine_long_loop_sampling": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_17_append_floating_base": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_18_rebuild_bulge": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_19_prepend_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_20_append_floating_base_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_22_prepend_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_gagu_23_append_and_kic_close": {
"log": "",
"state": "passed"
},
"swa_rna_loop_clusterer": {
"log": "",
"state": "passed"
},
"swa_rna_loop_sampler": {
"log": "",
"state": "passed"
},
"sweep_respair_energies": {
"log": "",
"state": "passed"
},
"swm_add_rosettascripts": {
"log": "",
"state": "passed"
},
"swm_beta_peptide_loop": {
"log": "",
"state": "passed"
},
"swm_build_full_model": {
"log": "",
"state": "passed"
},
"swm_dna_bridge": {
"log": "",
"state": "passed"
},
"swm_dna_loop": {
"log": "",
"state": "passed"
},
"swm_general_polymer_sampler": {
"log": "",
"state": "passed"
},
"swm_l_rna": {
"log": "",
"state": "passed"
},
"swm_protein_CCDmove": {
"log": "",
"state": "passed"
},
"swm_protein_from_scratch": {
"log": "",
"state": "passed"
},
"swm_protein_loop_sampler": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_coiledcoil_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_protein_preminimize": {
"log": "",
"state": "passed"
},
"swm_rna_base_pair_constraints": {
"log": "",
"state": "passed"
},
"swm_rna_checkpoint_partition": {
"log": "",
"state": "passed"
},
"swm_rna_fourwayjunction": {
"log": "",
"state": "passed"
},
"swm_rna_loop_design": {
"log": "",
"state": "passed"
},
"swm_rna_move_align_dock": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_bond": {
"log": "",
"state": "passed"
},
"swm_rna_move_inside_helix_by_jump": {
"log": "",
"state": "passed"
},
"swm_rna_move_two_strands": {
"log": "",
"state": "passed"
},
"swm_rna_nickedhelix": {
"log": "",
"state": "passed"
},
"swm_rna_protonated_adenosine": {
"log": "",
"state": "passed"
},
"swm_rna_singleloop": {
"log": "",
"state": "passed"
},
"swm_rna_srl_triplet": {
"log": "",
"state": "passed"
},
"symm_disulfidize": {
"log": "",
"state": "passed"
},
"symm_rotamer_boltzmann": {
"log": "",
"state": "passed"
},
"symmetric_cycpep_align_and_symmetrize": {
"log": "",
"state": "passed"
},
"symmetric_docking": {
"log": "",
"state": "passed"
},
"symmetrical_residue_selector": {
"log": "",
"state": "passed"
},
"symmetry_data_resource": {
"log": "",
"state": "passed"
},
"symmetry_multicomponent": {
"log": "",
"state": "passed"
},
"target_clash": {
"log": "",
"state": "passed"
},
"task_selector": {
"log": "",
"state": "passed"
},
"tcrmodel": {
"log": "",
"state": "passed"
},
"template_features": {
"log": "",
"state": "passed"
},
"tensorflow_connection_test": {
"log": "",
"state": "passed"
},
"tensorflow_manager": {
"log": "",
"state": "passed"
},
"tensorflow_simple_model_load_and_evaluate": {
"log": "",
"state": "passed"
},
"test1_benchmark": {
"log": "",
"state": "passed"
},
"test_computed_saxs_spectrum": {
"log": "",
"state": "passed"
},
"test_d_l_readin": {
"log": "",
"state": "passed"
},
"test_degreaser": {
"log": "",
"state": "passed"
},
"test_energy_method_options": {
"log": "",
"state": "passed"
},
"test_idealize": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_advanced_API": {
"log": "",
"state": "passed"
},
"test_rosetta_thread_manager_basic_API": {
"log": "",
"state": "passed"
},
"thermal_sampler": {
"log": "",
"state": "passed"
},
"thread_local_tracers_check": {
"log": "",
"state": "passed"
},
"threefold_symm_peptide_design": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb": {
"log": "",
"state": "passed"
},
"threefoldlinkermover_tbmb_symmetric": {
"log": "",
"state": "passed"
},
"tna_base_pairs": {
"log": "",
"state": "passed"
},
"torsion_restricted_sampling": {
"log": "",
"state": "passed"
},
"trRosetta": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator": {
"log": "",
"state": "passed"
},
"trRosettaConstraintGenerator_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite": {
"log": "",
"state": "passed"
},
"trRosettaProtocolMover_rosettascripts_diskwrite_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_cst_file_write_only": {
"log": "",
"state": "passed"
},
"trRosetta_test_predict_ubiquitin_init_by_bins": {
"log": "",
"state": "passed"
},
"unfolded_state_energy_calc": {
"log": "",
"state": "passed"
},
"validate_database": {
"log": "",
"state": "passed"
},
"vancomycin": {
"log": "",
"state": "passed"
},
"vip": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design": {
"log": "",
"state": "passed"
},
"voids_penalty_energy_design_symmetry": {
"log": "",
"state": "passed"
},
"write_mol_file": {
"log": "",
"state": "passed"
},
"zinc_heterodimer": {
"log": "",
"state": "passed"
},
"zinc_homodimer_design": {
"log": "",
"state": "passed"
},
"zinc_homodimer_setup": {
"log": "",
"state": "passed"
}
}
}