data_1skl_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 1skl _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 . . . . . 0 CA--C 1.543 0.693 0 N-CA-C 113.306 0.854 . . . . 0.0 113.306 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 75.3 mtt85 . . . . . 0 CA--C 1.539 0.548 0 C-N-CA 124.287 1.035 . . . . 0.0 112.554 -169.194 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . 0.456 0.0 OUTLIER . . . . . 0 CA--C 1.56 1.34 0 N-CA-C 118.635 2.828 . . . . 0.0 118.635 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 . . . . . 0 CA--C 1.547 0.853 0 C-N-CA 129.128 2.971 . . . . 0.0 110.52 174.049 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 12.4 mmm180 . . . . . 0 CA--C 1.543 0.687 0 N-CA-C 109.782 -0.451 . . . . 0.0 109.782 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 85.5 mtt-85 . . . . . 0 C--N 1.347 0.476 0 C-N-CA 124.866 1.267 . . . . 0.0 110.814 -170.984 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.535 0.399 0 N-CA-C 110.681 -0.118 . . . . 0.0 110.681 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 . . . . . 0 CA--C 1.538 0.504 0 C-N-CA 125.731 1.612 . . . . 0.0 109.407 168.637 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.542 0.66 0 N-CA-C 111.855 0.317 . . . . 0.0 111.855 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 56.0 mtt85 . . . . . 0 CA--C 1.539 0.54 0 C-N-CA 125.869 1.667 . . . . 0.0 113.496 -168.294 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? . . . . . 0 CA--C 1.564 1.501 0 CA-C-O 118.685 -0.674 . . . . 0.0 112.324 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 . . . . . 0 CA--C 1.546 0.798 0 C-N-CA 125.638 1.575 . . . . 0.0 109.244 170.605 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 20.0 ptt180 . . . . . 0 CA--C 1.546 0.812 0 N-CA-C 114.094 1.146 . . . . 0.0 114.094 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 86.1 mtt180 . . . . . 0 CA--C 1.537 0.462 0 C-N-CA 124.602 1.161 . . . . 0.0 112.513 -174.79 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.535 0.366 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 23.5 m-85 . . . . . 0 CA--C 1.541 0.607 0 N-CA-C 107.765 -1.198 . . . . 0.0 107.765 164.452 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 58.0 ttt-85 . . . . . 0 N--CA 1.479 1.008 0 N-CA-C 114.736 1.384 . . . . 0.0 114.736 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . 0.481 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 1.1 mpt_? . . . . . 0 CA--C 1.537 0.469 0 C-N-CA 125.873 1.669 . . . . 0.0 113.54 -177.505 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? . . . . . 0 N--CA 1.485 1.296 0 N-CA-C 112.762 0.653 . . . . 0.0 112.762 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 . . . . . 0 CA--C 1.544 0.729 0 C-N-CA 125.983 1.713 . . . . 0.0 107.676 168.937 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 76.2 mtt-85 . . . . . 0 C--O 1.249 1.069 0 CA-C-O 117.656 -1.164 . . . . 0.0 112.691 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 CA--C 1.542 0.648 0 CA-C-N 120.224 1.375 . . . . 0.0 113.346 -171.828 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 11.6 mpt_? . . . . . 0 N--CA 1.492 1.628 0 N-CA-C 113.746 1.017 . . . . 0.0 113.746 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 . . . . . 0 CA--C 1.546 0.809 0 C-N-CA 126.545 1.938 . . . . 0.0 110.759 177.413 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.7 mtt85 . . . . . 0 CA--C 1.546 0.797 0 N-CA-C 115.063 1.505 . . . . 0.0 115.063 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.347 0.483 0 CA-C-N 120.044 1.293 . . . . 0.0 114.335 -167.606 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.448 0 N-CA-C 108.677 -0.86 . . . . 0.0 108.677 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 . . . . . 0 CA--C 1.543 0.692 0 C-N-CA 125.624 1.57 . . . . 0.0 109.403 167.121 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 CA--C 1.55 0.953 0 CA-C-O 119.166 -0.445 . . . . 0.0 111.864 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 44.4 mtp85 . . . . . 0 C--N 1.348 0.515 0 N-CA-C 113.8 1.037 . . . . 0.0 113.8 -165.929 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.536 0.429 0 N-CA-C 109.078 -0.712 . . . . 0.0 109.078 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 . . . . . 0 CA--C 1.543 0.677 0 C-N-CA 125.203 1.401 . . . . 0.0 109.354 166.494 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 72.4 ttt180 . . . . . 0 CA--C 1.548 0.887 0 N-CA-C 112.798 0.666 . . . . 0.0 112.798 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 . . . . . 0 CA--C 1.536 0.442 0 C-N-CA 124.962 1.305 . . . . 0.0 112.867 -169.278 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.478 0.948 0 N-CA-C 112.333 0.494 . . . . 0.0 112.333 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 31.9 m-85 . . . . . 0 CA--C 1.538 0.5 0 C-N-CA 125.102 1.361 . . . . 0.0 110.451 173.345 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.464 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? . . . . . 0 CA--C 1.537 0.469 0 C-N-CA 124.801 1.24 . . . . 0.0 111.031 -179.783 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.4 mpt_? . . . . . 0 N--CA 1.496 1.839 0 CA-C-O 118.448 -0.787 . . . . 0.0 112.115 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 . . . . . 0 CA--C 1.553 1.08 0 C-N-CA 127.608 2.363 . . . . 0.0 110.099 170.369 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 . . . . . 0 CA--C 1.543 0.693 0 N-CA-C 113.306 0.854 . . . . 0.0 113.306 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 75.3 mtt85 -76.85 -59.93 2.57 Favored 'General case' 0 CA--C 1.539 0.548 0 C-N-CA 124.287 1.035 . . . . 0.0 112.554 -169.194 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . 0.49 ' C ' ' H ' ' A' ' 6' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.485 ' HE ' ' C8 ' ' A' ' 4' ' ' NAL 0.456 0.0 OUTLIER 33.45 15.5 0.0 OUTLIER 'General case' 0 CA--C 1.56 1.34 0 C-N-CA 129.685 3.194 . . . . 0.0 118.635 -170.902 . . . . . . . . 4 4 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.49 ' H ' ' C ' ' A' ' 4' ' ' NAL . 21.8 m-85 . . . . . 0 CA--C 1.547 0.853 0 C-N-CA 129.128 2.971 . . . . 0.0 110.52 174.049 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 12.4 mmm180 . . . . . 0 CA--C 1.543 0.687 0 N-CA-C 109.782 -0.451 . . . . 0.0 109.782 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 85.5 mtt-85 -134.0 -64.88 0.68 Allowed 'General case' 0 C--N 1.347 0.476 0 C-N-CA 124.866 1.267 . . . . 0.0 110.814 -170.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . 0.413 ' C8 ' ' HE ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.413 ' HE ' ' C8 ' ' A' ' 4' ' ' NAL . 0.0 OUTLIER -144.19 -22.93 0.55 Allowed 'General case' 0 CA--C 1.535 0.399 0 C-N-CA 123.821 0.848 . . . . 0.0 110.681 174.056 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 . . . . . 0 CA--C 1.538 0.504 0 C-N-CA 125.731 1.612 . . . . 0.0 109.407 168.637 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.542 0.66 0 N-CA-C 111.855 0.317 . . . . 0.0 111.855 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 56.0 mtt85 -64.31 -60.72 2.84 Favored 'General case' 0 CA--C 1.539 0.54 0 C-N-CA 125.869 1.667 . . . . 0.0 113.496 -168.294 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . 0.536 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.536 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 5.0 mpt_? -60.02 -2.18 0.39 Allowed 'General case' 0 CA--C 1.564 1.501 0 C-N-CA 124.93 1.292 . . . . 0.0 112.324 167.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.403 ' H ' ' C ' ' A' ' 4' ' ' NAL . 2.7 m-85 . . . . . 0 CA--C 1.546 0.798 0 C-N-CA 125.638 1.575 . . . . 0.0 109.244 170.605 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 20.0 ptt180 . . . . . 0 CA--C 1.546 0.812 0 N-CA-C 114.094 1.146 . . . . 0.0 114.094 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 86.1 mtt180 -95.48 -58.17 2.2 Favored 'General case' 0 CA--C 1.537 0.462 0 C-N-CA 124.602 1.161 . . . . 0.0 112.513 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.19 -19.22 0.29 Allowed 'General case' 0 CA--C 1.535 0.366 0 C-N-CA 124.071 0.949 . . . . 0.0 110.347 175.423 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 23.5 m-85 . . . . . 0 CA--C 1.541 0.607 0 N-CA-C 107.765 -1.198 . . . . 0.0 107.765 164.452 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 58.0 ttt-85 . . . . . 0 N--CA 1.479 1.008 0 N-CA-C 114.736 1.384 . . . . 0.0 114.736 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.481 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 1.1 mpt_? -59.68 -49.04 79.29 Favored 'General case' 0 CA--C 1.537 0.469 0 C-N-CA 125.873 1.669 . . . . 0.0 113.54 -177.505 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . 0.575 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.575 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 1.3 mpt_? -53.75 -18.17 2.93 Favored 'General case' 0 N--CA 1.485 1.296 0 C-N-CA 124.537 1.135 . . . . 0.0 112.762 168.089 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 . . . . . 0 CA--C 1.544 0.729 0 C-N-CA 125.983 1.713 . . . . 0.0 107.676 168.937 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 76.2 mtt-85 . . . . . 0 C--O 1.249 1.069 0 CA-C-O 117.656 -1.164 . . . . 0.0 112.691 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.7 -55.12 6.21 Favored 'General case' 0 CA--C 1.542 0.648 0 CA-C-N 120.224 1.375 . . . . 0.0 113.346 -171.828 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . 0.577 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.577 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 11.6 mpt_? -60.13 6.2 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.628 0 C-N-CA 125.544 1.537 . . . . 0.0 113.746 169.813 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.512 ' H ' ' C ' ' A' ' 4' ' ' NAL . 13.5 m-85 . . . . . 0 CA--C 1.546 0.809 0 C-N-CA 126.545 1.938 . . . . 0.0 110.759 177.413 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.7 mtt85 . . . . . 0 CA--C 1.546 0.797 0 N-CA-C 115.063 1.505 . . . . 0.0 115.063 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -117.72 -60.01 1.86 Allowed 'General case' 0 C--N 1.347 0.483 0 CA-C-N 120.044 1.293 . . . . 0.0 114.335 -167.606 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.86 -25.97 0.02 OUTLIER 'General case' 0 CA--C 1.537 0.448 0 C-N-CA 126.255 1.822 . . . . 0.0 108.677 -173.309 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 . . . . . 0 CA--C 1.543 0.692 0 C-N-CA 125.624 1.57 . . . . 0.0 109.403 167.121 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 CA--C 1.55 0.953 0 CA-C-O 119.166 -0.445 . . . . 0.0 111.864 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 44.4 mtp85 -123.84 -65.61 1.05 Allowed 'General case' 0 C--N 1.348 0.515 0 N-CA-C 113.8 1.037 . . . . 0.0 113.8 -165.929 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -164.99 -28.36 0.03 OUTLIER 'General case' 0 CA--C 1.536 0.429 0 C-N-CA 125.652 1.581 . . . . 0.0 109.078 -177.771 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 . . . . . 0 CA--C 1.543 0.677 0 C-N-CA 125.203 1.401 . . . . 0.0 109.354 166.494 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 72.4 ttt180 . . . . . 0 CA--C 1.548 0.887 0 N-CA-C 112.798 0.666 . . . . 0.0 112.798 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -77.02 -58.88 3.03 Favored 'General case' 0 CA--C 1.536 0.442 0 C-N-CA 124.962 1.305 . . . . 0.0 112.867 -169.278 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . 0.501 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.501 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 0.0 OUTLIER -63.12 -23.0 67.24 Favored 'General case' 0 N--CA 1.478 0.948 0 CA-C-N 120.453 1.479 . . . . 0.0 112.333 177.177 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 31.9 m-85 . . . . . 0 CA--C 1.538 0.5 0 C-N-CA 125.102 1.361 . . . . 0.0 110.451 173.345 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.464 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -138.57 -57.14 0.63 Allowed 'General case' 0 CA--C 1.537 0.469 0 C-N-CA 124.801 1.24 . . . . 0.0 111.031 -179.783 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' NAL . . . . . 0.501 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.501 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 6.4 mpt_? -55.29 -13.65 1.45 Allowed 'General case' 0 N--CA 1.496 1.839 0 C-N-CA 125.086 1.354 . . . . 0.0 112.115 173.017 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 . . . . . 0 CA--C 1.553 1.08 0 C-N-CA 127.608 2.363 . . . . 0.0 110.099 170.369 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 . . . . . 0 CA--C 1.543 0.693 0 N-CA-C 113.306 0.854 . . . . 0.0 113.306 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 75.3 mtt85 . . . . . 0 CA--C 1.539 0.548 0 C-N-CA 124.287 1.035 . . . . 0.0 112.554 -169.194 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . 0.456 0.0 OUTLIER . . . . . 0 CA--C 1.56 1.34 0 N-CA-C 118.635 2.828 . . . . 0.0 118.635 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 . . . . . 0 CA--C 1.547 0.853 0 C-N-CA 129.128 2.971 . . . . 0.0 110.52 174.049 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 12.4 mmm180 . . . . . 0 CA--C 1.543 0.687 0 N-CA-C 109.782 -0.451 . . . . 0.0 109.782 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 85.5 mtt-85 . . . . . 0 C--N 1.347 0.476 0 C-N-CA 124.866 1.267 . . . . 0.0 110.814 -170.984 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.535 0.399 0 N-CA-C 110.681 -0.118 . . . . 0.0 110.681 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 . . . . . 0 CA--C 1.538 0.504 0 C-N-CA 125.731 1.612 . . . . 0.0 109.407 168.637 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.542 0.66 0 N-CA-C 111.855 0.317 . . . . 0.0 111.855 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 56.0 mtt85 . . . . . 0 CA--C 1.539 0.54 0 C-N-CA 125.869 1.667 . . . . 0.0 113.496 -168.294 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? . . . . . 0 CA--C 1.564 1.501 0 CA-C-O 118.685 -0.674 . . . . 0.0 112.324 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 . . . . . 0 CA--C 1.546 0.798 0 C-N-CA 125.638 1.575 . . . . 0.0 109.244 170.605 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 20.0 ptt180 . . . . . 0 CA--C 1.546 0.812 0 N-CA-C 114.094 1.146 . . . . 0.0 114.094 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 86.1 mtt180 . . . . . 0 CA--C 1.537 0.462 0 C-N-CA 124.602 1.161 . . . . 0.0 112.513 -174.79 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.535 0.366 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 23.5 m-85 . . . . . 0 CA--C 1.541 0.607 0 N-CA-C 107.765 -1.198 . . . . 0.0 107.765 164.452 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 58.0 ttt-85 . . . . . 0 N--CA 1.479 1.008 0 N-CA-C 114.736 1.384 . . . . 0.0 114.736 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ARG . . . . . 0.512 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 1.1 mpt_? . . . . . 0 CA--C 1.537 0.469 0 C-N-CA 125.873 1.669 . . . . 0.0 113.54 -177.505 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? . . . . . 0 N--CA 1.485 1.296 0 N-CA-C 112.762 0.653 . . . . 0.0 112.762 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 . . . . . 0 CA--C 1.544 0.729 0 C-N-CA 125.983 1.713 . . . . 0.0 107.676 168.937 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 76.2 mtt-85 . . . . . 0 C--O 1.249 1.069 0 CA-C-O 117.656 -1.164 . . . . 0.0 112.691 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 CA--C 1.542 0.648 0 CA-C-N 120.224 1.375 . . . . 0.0 113.346 -171.828 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 11.6 mpt_? . . . . . 0 N--CA 1.492 1.628 0 N-CA-C 113.746 1.017 . . . . 0.0 113.746 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 . . . . . 0 CA--C 1.546 0.809 0 C-N-CA 126.545 1.938 . . . . 0.0 110.759 177.413 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.7 mtt85 . . . . . 0 CA--C 1.546 0.797 0 N-CA-C 115.063 1.505 . . . . 0.0 115.063 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.347 0.483 0 CA-C-N 120.044 1.293 . . . . 0.0 114.335 -167.606 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.448 0 N-CA-C 108.677 -0.86 . . . . 0.0 108.677 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 . . . . . 0 CA--C 1.543 0.692 0 C-N-CA 125.624 1.57 . . . . 0.0 109.403 167.121 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 CA--C 1.55 0.953 0 CA-C-O 119.166 -0.445 . . . . 0.0 111.864 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 44.4 mtp85 . . . . . 0 C--N 1.348 0.515 0 N-CA-C 113.8 1.037 . . . . 0.0 113.8 -165.929 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.536 0.429 0 N-CA-C 109.078 -0.712 . . . . 0.0 109.078 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 . . . . . 0 CA--C 1.543 0.677 0 C-N-CA 125.203 1.401 . . . . 0.0 109.354 166.494 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 72.4 ttt180 . . . . . 0 CA--C 1.548 0.887 0 N-CA-C 112.798 0.666 . . . . 0.0 112.798 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 . . . . . 0 CA--C 1.536 0.442 0 C-N-CA 124.962 1.305 . . . . 0.0 112.867 -169.278 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.478 0.948 0 N-CA-C 112.333 0.494 . . . . 0.0 112.333 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 31.9 m-85 . . . . . 0 CA--C 1.538 0.5 0 C-N-CA 125.102 1.361 . . . . 0.0 110.451 173.345 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.464 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? . . . . . 0 CA--C 1.537 0.469 0 C-N-CA 124.801 1.24 . . . . 0.0 111.031 -179.783 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.4 mpt_? . . . . . 0 N--CA 1.496 1.839 0 CA-C-O 118.448 -0.787 . . . . 0.0 112.115 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 . . . . . 0 CA--C 1.553 1.08 0 C-N-CA 127.608 2.363 . . . . 0.0 110.099 170.369 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 . . . . . 0 CA--C 1.543 0.693 0 N-CA-C 113.306 0.854 . . . . 0.0 113.306 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 75.3 mtt85 -76.85 -59.93 2.57 Favored 'General case' 0 CA--C 1.539 0.548 0 C-N-CA 124.287 1.035 . . . . 0.0 112.554 -169.194 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 4' ' ' NAL . . . . . 0.491 ' C8 ' ' HE ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.491 ' HE ' ' C8 ' ' A' ' 4' ' ' NAL 0.456 0.0 OUTLIER 33.45 15.5 0.0 OUTLIER 'General case' 0 CA--C 1.56 1.34 0 C-N-CA 129.685 3.194 . . . . 0.0 118.635 -170.902 . . . . . . . . 4 4 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 . . . . . 0 CA--C 1.547 0.853 0 C-N-CA 129.128 2.971 . . . . 0.0 110.52 174.049 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 12.4 mmm180 . . . . . 0 CA--C 1.543 0.687 0 N-CA-C 109.782 -0.451 . . . . 0.0 109.782 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 85.5 mtt-85 -134.0 -64.88 0.68 Allowed 'General case' 0 C--N 1.347 0.476 0 C-N-CA 124.866 1.267 . . . . 0.0 110.814 -170.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 4' ' ' NAL . . . . . 0.427 ' C8 ' ' HE ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.427 ' HE ' ' C8 ' ' A' ' 4' ' ' NAL . 0.0 OUTLIER -144.19 -22.93 0.55 Allowed 'General case' 0 CA--C 1.535 0.399 0 C-N-CA 123.821 0.848 . . . . 0.0 110.681 174.056 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 . . . . . 0 CA--C 1.538 0.504 0 C-N-CA 125.731 1.612 . . . . 0.0 109.407 168.637 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.542 0.66 0 N-CA-C 111.855 0.317 . . . . 0.0 111.855 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 56.0 mtt85 -64.31 -60.72 2.84 Favored 'General case' 0 CA--C 1.539 0.54 0 C-N-CA 125.869 1.667 . . . . 0.0 113.496 -168.294 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 4' ' ' NAL . . . . . 0.492 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.492 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 5.0 mpt_? -60.02 -2.18 0.39 Allowed 'General case' 0 CA--C 1.564 1.501 0 C-N-CA 124.93 1.292 . . . . 0.0 112.324 167.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 . . . . . 0 CA--C 1.546 0.798 0 C-N-CA 125.638 1.575 . . . . 0.0 109.244 170.605 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 20.0 ptt180 . . . . . 0 CA--C 1.546 0.812 0 N-CA-C 114.094 1.146 . . . . 0.0 114.094 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 86.1 mtt180 -95.48 -58.17 2.2 Favored 'General case' 0 CA--C 1.537 0.462 0 C-N-CA 124.602 1.161 . . . . 0.0 112.513 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.19 -19.22 0.29 Allowed 'General case' 0 CA--C 1.535 0.366 0 C-N-CA 124.071 0.949 . . . . 0.0 110.347 175.423 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 23.5 m-85 . . . . . 0 CA--C 1.541 0.607 0 N-CA-C 107.765 -1.198 . . . . 0.0 107.765 164.452 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 58.0 ttt-85 . . . . . 0 N--CA 1.479 1.008 0 N-CA-C 114.736 1.384 . . . . 0.0 114.736 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.512 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 1.1 mpt_? -59.68 -49.04 79.29 Favored 'General case' 0 CA--C 1.537 0.469 0 C-N-CA 125.873 1.669 . . . . 0.0 113.54 -177.505 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 4' ' ' NAL . . . . . 0.522 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.522 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 1.3 mpt_? -53.75 -18.17 2.93 Favored 'General case' 0 N--CA 1.485 1.296 0 C-N-CA 124.537 1.135 . . . . 0.0 112.762 168.089 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 . . . . . 0 CA--C 1.544 0.729 0 C-N-CA 125.983 1.713 . . . . 0.0 107.676 168.937 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 76.2 mtt-85 . . . . . 0 C--O 1.249 1.069 0 CA-C-O 117.656 -1.164 . . . . 0.0 112.691 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.7 -55.12 6.21 Favored 'General case' 0 CA--C 1.542 0.648 0 CA-C-N 120.224 1.375 . . . . 0.0 113.346 -171.828 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 4' ' ' NAL . . . . . 0.507 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.507 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 11.6 mpt_? -60.13 6.2 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.628 0 C-N-CA 125.544 1.537 . . . . 0.0 113.746 169.813 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.478 ' H ' ' C ' ' A' ' 4' ' ' NAL . 13.5 m-85 . . . . . 0 CA--C 1.546 0.809 0 C-N-CA 126.545 1.938 . . . . 0.0 110.759 177.413 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.7 mtt85 . . . . . 0 CA--C 1.546 0.797 0 N-CA-C 115.063 1.505 . . . . 0.0 115.063 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -117.72 -60.01 1.86 Allowed 'General case' 0 C--N 1.347 0.483 0 CA-C-N 120.044 1.293 . . . . 0.0 114.335 -167.606 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.86 -25.97 0.02 OUTLIER 'General case' 0 CA--C 1.537 0.448 0 C-N-CA 126.255 1.822 . . . . 0.0 108.677 -173.309 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 . . . . . 0 CA--C 1.543 0.692 0 C-N-CA 125.624 1.57 . . . . 0.0 109.403 167.121 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 CA--C 1.55 0.953 0 CA-C-O 119.166 -0.445 . . . . 0.0 111.864 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 44.4 mtp85 -123.84 -65.61 1.05 Allowed 'General case' 0 C--N 1.348 0.515 0 N-CA-C 113.8 1.037 . . . . 0.0 113.8 -165.929 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -164.99 -28.36 0.03 OUTLIER 'General case' 0 CA--C 1.536 0.429 0 C-N-CA 125.652 1.581 . . . . 0.0 109.078 -177.771 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 . . . . . 0 CA--C 1.543 0.677 0 C-N-CA 125.203 1.401 . . . . 0.0 109.354 166.494 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 72.4 ttt180 . . . . . 0 CA--C 1.548 0.887 0 N-CA-C 112.798 0.666 . . . . 0.0 112.798 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -77.02 -58.88 3.03 Favored 'General case' 0 CA--C 1.536 0.442 0 C-N-CA 124.962 1.305 . . . . 0.0 112.867 -169.278 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 4' ' ' NAL . . . . . 0.434 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.434 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 0.0 OUTLIER -63.12 -23.0 67.24 Favored 'General case' 0 N--CA 1.478 0.948 0 CA-C-N 120.453 1.479 . . . . 0.0 112.333 177.177 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 31.9 m-85 . . . . . 0 CA--C 1.538 0.5 0 C-N-CA 125.102 1.361 . . . . 0.0 110.451 173.345 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.464 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -138.57 -57.14 0.63 Allowed 'General case' 0 CA--C 1.537 0.469 0 C-N-CA 124.801 1.24 . . . . 0.0 111.031 -179.783 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 4' ' ' NAL . . . . . 0.448 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.448 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 6.4 mpt_? -55.29 -13.65 1.45 Allowed 'General case' 0 N--CA 1.496 1.839 0 C-N-CA 125.086 1.354 . . . . 0.0 112.115 173.017 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 . . . . . 0 CA--C 1.553 1.08 0 C-N-CA 127.608 2.363 . . . . 0.0 110.099 170.369 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 . . . . . 0 CA--C 1.543 0.693 0 N-CA-C 113.306 0.854 . . . . 0.0 113.306 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 75.3 mtt85 . . . . . 0 CA--C 1.539 0.548 0 C-N-CA 124.287 1.035 . . . . 0.0 112.554 -169.194 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . 0.456 0.0 OUTLIER . . . . . 0 CA--C 1.56 1.34 0 N-CA-C 118.635 2.828 . . . . 0.0 118.635 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 . . . . . 0 CA--C 1.547 0.853 0 C-N-CA 129.128 2.971 . . . . 0.0 110.52 174.049 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 12.4 mmm180 . . . . . 0 CA--C 1.543 0.687 0 N-CA-C 109.782 -0.451 . . . . 0.0 109.782 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 85.5 mtt-85 . . . . . 0 C--N 1.347 0.476 0 C-N-CA 124.866 1.267 . . . . 0.0 110.814 -170.984 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.535 0.399 0 N-CA-C 110.681 -0.118 . . . . 0.0 110.681 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 . . . . . 0 CA--C 1.538 0.504 0 C-N-CA 125.731 1.612 . . . . 0.0 109.407 168.637 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.542 0.66 0 N-CA-C 111.855 0.317 . . . . 0.0 111.855 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 56.0 mtt85 . . . . . 0 CA--C 1.539 0.54 0 C-N-CA 125.869 1.667 . . . . 0.0 113.496 -168.294 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 5.0 mpt_? . . . . . 0 CA--C 1.564 1.501 0 CA-C-O 118.685 -0.674 . . . . 0.0 112.324 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 . . . . . 0 CA--C 1.546 0.798 0 C-N-CA 125.638 1.575 . . . . 0.0 109.244 170.605 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 20.0 ptt180 . . . . . 0 CA--C 1.546 0.812 0 N-CA-C 114.094 1.146 . . . . 0.0 114.094 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 86.1 mtt180 . . . . . 0 CA--C 1.537 0.462 0 C-N-CA 124.602 1.161 . . . . 0.0 112.513 -174.79 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.535 0.366 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 23.5 m-85 . . . . . 0 CA--C 1.541 0.607 0 N-CA-C 107.765 -1.198 . . . . 0.0 107.765 164.452 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 58.0 ttt-85 . . . . . 0 N--CA 1.479 1.008 0 N-CA-C 114.736 1.384 . . . . 0.0 114.736 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . 0.512 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 1.1 mpt_? . . . . . 0 CA--C 1.537 0.469 0 C-N-CA 125.873 1.669 . . . . 0.0 113.54 -177.505 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? . . . . . 0 N--CA 1.485 1.296 0 N-CA-C 112.762 0.653 . . . . 0.0 112.762 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 . . . . . 0 CA--C 1.544 0.729 0 C-N-CA 125.983 1.713 . . . . 0.0 107.676 168.937 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 76.2 mtt-85 . . . . . 0 C--O 1.249 1.069 0 CA-C-O 117.656 -1.164 . . . . 0.0 112.691 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 CA--C 1.542 0.648 0 CA-C-N 120.224 1.375 . . . . 0.0 113.346 -171.828 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 11.6 mpt_? . . . . . 0 N--CA 1.492 1.628 0 N-CA-C 113.746 1.017 . . . . 0.0 113.746 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 . . . . . 0 CA--C 1.546 0.809 0 C-N-CA 126.545 1.938 . . . . 0.0 110.759 177.413 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.7 mtt85 . . . . . 0 CA--C 1.546 0.797 0 N-CA-C 115.063 1.505 . . . . 0.0 115.063 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.347 0.483 0 CA-C-N 120.044 1.293 . . . . 0.0 114.335 -167.606 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.448 0 N-CA-C 108.677 -0.86 . . . . 0.0 108.677 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 . . . . . 0 CA--C 1.543 0.692 0 C-N-CA 125.624 1.57 . . . . 0.0 109.403 167.121 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 CA--C 1.55 0.953 0 CA-C-O 119.166 -0.445 . . . . 0.0 111.864 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 44.4 mtp85 . . . . . 0 C--N 1.348 0.515 0 N-CA-C 113.8 1.037 . . . . 0.0 113.8 -165.929 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.536 0.429 0 N-CA-C 109.078 -0.712 . . . . 0.0 109.078 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 . . . . . 0 CA--C 1.543 0.677 0 C-N-CA 125.203 1.401 . . . . 0.0 109.354 166.494 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 72.4 ttt180 . . . . . 0 CA--C 1.548 0.887 0 N-CA-C 112.798 0.666 . . . . 0.0 112.798 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 . . . . . 0 CA--C 1.536 0.442 0 C-N-CA 124.962 1.305 . . . . 0.0 112.867 -169.278 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.478 0.948 0 N-CA-C 112.333 0.494 . . . . 0.0 112.333 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 31.9 m-85 . . . . . 0 CA--C 1.538 0.5 0 C-N-CA 125.102 1.361 . . . . 0.0 110.451 173.345 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.464 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? . . . . . 0 CA--C 1.537 0.469 0 C-N-CA 124.801 1.24 . . . . 0.0 111.031 -179.783 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.4 mpt_? . . . . . 0 N--CA 1.496 1.839 0 CA-C-O 118.448 -0.787 . . . . 0.0 112.115 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 . . . . . 0 CA--C 1.553 1.08 0 C-N-CA 127.608 2.363 . . . . 0.0 110.099 170.369 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 . . . . . 0 CA--C 1.543 0.693 0 N-CA-C 113.306 0.854 . . . . 0.0 113.306 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 75.3 mtt85 -76.85 -59.93 2.57 Favored 'General case' 0 CA--C 1.539 0.548 0 C-N-CA 124.287 1.035 . . . . 0.0 112.554 -169.194 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . 0.491 ' C8 ' ' HE ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.491 ' HE ' ' C8 ' ' A' ' 4' ' ' NAL 0.456 0.0 OUTLIER 33.45 15.5 0.0 OUTLIER 'General case' 0 CA--C 1.56 1.34 0 C-N-CA 129.685 3.194 . . . . 0.0 118.635 -170.902 . . . . . . . . 4 4 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 . . . . . 0 CA--C 1.547 0.853 0 C-N-CA 129.128 2.971 . . . . 0.0 110.52 174.049 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 12.4 mmm180 . . . . . 0 CA--C 1.543 0.687 0 N-CA-C 109.782 -0.451 . . . . 0.0 109.782 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 85.5 mtt-85 -134.0 -64.88 0.68 Allowed 'General case' 0 C--N 1.347 0.476 0 C-N-CA 124.866 1.267 . . . . 0.0 110.814 -170.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . 0.427 ' C8 ' ' HE ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.427 ' HE ' ' C8 ' ' A' ' 4' ' ' NAL . 0.0 OUTLIER -144.19 -22.93 0.55 Allowed 'General case' 0 CA--C 1.535 0.399 0 C-N-CA 123.821 0.848 . . . . 0.0 110.681 174.056 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 . . . . . 0 CA--C 1.538 0.504 0 C-N-CA 125.731 1.612 . . . . 0.0 109.407 168.637 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.542 0.66 0 N-CA-C 111.855 0.317 . . . . 0.0 111.855 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 56.0 mtt85 -64.31 -60.72 2.84 Favored 'General case' 0 CA--C 1.539 0.54 0 C-N-CA 125.869 1.667 . . . . 0.0 113.496 -168.294 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . 0.492 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.492 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 5.0 mpt_? -60.02 -2.18 0.39 Allowed 'General case' 0 CA--C 1.564 1.501 0 C-N-CA 124.93 1.292 . . . . 0.0 112.324 167.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 . . . . . 0 CA--C 1.546 0.798 0 C-N-CA 125.638 1.575 . . . . 0.0 109.244 170.605 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 20.0 ptt180 . . . . . 0 CA--C 1.546 0.812 0 N-CA-C 114.094 1.146 . . . . 0.0 114.094 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 86.1 mtt180 -95.48 -58.17 2.2 Favored 'General case' 0 CA--C 1.537 0.462 0 C-N-CA 124.602 1.161 . . . . 0.0 112.513 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.19 -19.22 0.29 Allowed 'General case' 0 CA--C 1.535 0.366 0 C-N-CA 124.071 0.949 . . . . 0.0 110.347 175.423 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 23.5 m-85 . . . . . 0 CA--C 1.541 0.607 0 N-CA-C 107.765 -1.198 . . . . 0.0 107.765 164.452 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 58.0 ttt-85 . . . . . 0 N--CA 1.479 1.008 0 N-CA-C 114.736 1.384 . . . . 0.0 114.736 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.512 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 1.1 mpt_? -59.68 -49.04 79.29 Favored 'General case' 0 CA--C 1.537 0.469 0 C-N-CA 125.873 1.669 . . . . 0.0 113.54 -177.505 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . 0.522 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.522 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 1.3 mpt_? -53.75 -18.17 2.93 Favored 'General case' 0 N--CA 1.485 1.296 0 C-N-CA 124.537 1.135 . . . . 0.0 112.762 168.089 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 . . . . . 0 CA--C 1.544 0.729 0 C-N-CA 125.983 1.713 . . . . 0.0 107.676 168.937 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 76.2 mtt-85 . . . . . 0 C--O 1.249 1.069 0 CA-C-O 117.656 -1.164 . . . . 0.0 112.691 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.7 -55.12 6.21 Favored 'General case' 0 CA--C 1.542 0.648 0 CA-C-N 120.224 1.375 . . . . 0.0 113.346 -171.828 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . 0.507 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.507 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 11.6 mpt_? -60.13 6.2 0.04 OUTLIER 'General case' 0 N--CA 1.492 1.628 0 C-N-CA 125.544 1.537 . . . . 0.0 113.746 169.813 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.478 ' H ' ' C ' ' A' ' 4' ' ' NAL . 13.5 m-85 . . . . . 0 CA--C 1.546 0.809 0 C-N-CA 126.545 1.938 . . . . 0.0 110.759 177.413 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.7 mtt85 . . . . . 0 CA--C 1.546 0.797 0 N-CA-C 115.063 1.505 . . . . 0.0 115.063 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -117.72 -60.01 1.86 Allowed 'General case' 0 C--N 1.347 0.483 0 CA-C-N 120.044 1.293 . . . . 0.0 114.335 -167.606 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.86 -25.97 0.02 OUTLIER 'General case' 0 CA--C 1.537 0.448 0 C-N-CA 126.255 1.822 . . . . 0.0 108.677 -173.309 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 . . . . . 0 CA--C 1.543 0.692 0 C-N-CA 125.624 1.57 . . . . 0.0 109.403 167.121 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 CA--C 1.55 0.953 0 CA-C-O 119.166 -0.445 . . . . 0.0 111.864 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 44.4 mtp85 -123.84 -65.61 1.05 Allowed 'General case' 0 C--N 1.348 0.515 0 N-CA-C 113.8 1.037 . . . . 0.0 113.8 -165.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -164.99 -28.36 0.03 OUTLIER 'General case' 0 CA--C 1.536 0.429 0 C-N-CA 125.652 1.581 . . . . 0.0 109.078 -177.771 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 93.1 m-85 . . . . . 0 CA--C 1.543 0.677 0 C-N-CA 125.203 1.401 . . . . 0.0 109.354 166.494 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 72.4 ttt180 . . . . . 0 CA--C 1.548 0.887 0 N-CA-C 112.798 0.666 . . . . 0.0 112.798 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -77.02 -58.88 3.03 Favored 'General case' 0 CA--C 1.536 0.442 0 C-N-CA 124.962 1.305 . . . . 0.0 112.867 -169.278 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . 0.434 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.434 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 0.0 OUTLIER -63.12 -23.0 67.24 Favored 'General case' 0 N--CA 1.478 0.948 0 CA-C-N 120.453 1.479 . . . . 0.0 112.333 177.177 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 31.9 m-85 . . . . . 0 CA--C 1.538 0.5 0 C-N-CA 125.102 1.361 . . . . 0.0 110.451 173.345 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 CA--C 1.537 0.464 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? -138.57 -57.14 0.63 Allowed 'General case' 0 CA--C 1.537 0.469 0 C-N-CA 124.801 1.24 . . . . 0.0 111.031 -179.783 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' NAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' NAL . . . . . 0.448 ' C2 ' ' H ' ' A' ' 5' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.448 ' H ' ' C2 ' ' A' ' 4' ' ' NAL . 6.4 mpt_? -55.29 -13.65 1.45 Allowed 'General case' 0 N--CA 1.496 1.839 0 C-N-CA 125.086 1.354 . . . . 0.0 112.115 173.017 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 . . . . . 0 CA--C 1.553 1.08 0 C-N-CA 127.608 2.363 . . . . 0.0 110.099 170.369 . . . . . . . . 0 0 . 1 stop_ save_