data_1myu_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 1myu _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 full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 33.3 m -60.05 154.83 47.88 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.24 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.67 38.43 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.466 1.772 . . . . 0.0 110.994 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.7 mmtp -63.9 -23.89 67.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.41 -17.08 62.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.018 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -79.45 -35.61 40.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -74.44 -21.36 59.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.36 -41.09 22.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.09 -25.21 11.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.346 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -50.43 -53.11 25.83 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.548 1.155 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.51 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.07 -46.68 16.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 109.324 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.51 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 110.968 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.2 m -80.53 155.14 73.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.103 . . . . 0.0 109.335 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 148.56 35.5 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.505 1.792 . . . . 0.0 111.023 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.69 -24.08 67.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.1 m -71.54 -16.89 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.015 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -80.01 -38.45 32.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -69.68 -18.32 63.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -81.41 -41.13 22.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.7 m -80.1 -25.22 11.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -45.32 -47.49 11.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.51 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -79.96 -46.79 16.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 0.0 109.319 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.51 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 4.5 mtm . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 111.005 179.898 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.4 m -68.81 155.11 93.95 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.02 25.77 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.68 -22.52 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.34 -16.24 62.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 109.969 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -79.9 -38.58 32.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.35 -18.34 63.79 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.487 1.117 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -81.32 -41.1 22.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.9 m -80.17 -25.2 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -48.36 -54.23 13.55 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.518 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.09 -46.84 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 0.795 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.518 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 2.3 ttm . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 111.014 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 21.8 m -94.73 154.91 39.85 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 143.76 29.4 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.502 1.79 . . . . 0.0 110.967 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -61.03 -24.31 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.48 -17.16 62.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.998 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 28.2 t70 -79.75 -48.6 13.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.71 -17.45 60.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.302 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -81.4 -41.0 22.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.477 ' HA ' ' CG ' ' A' ' 12' ' ' MET . 17.7 m -80.16 -25.11 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.37 -52.02 14.55 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.534 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.53 -48.3 75.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.282 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.534 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 11.0 ptp . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 111.039 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 31.0 m -60.7 157.49 38.04 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.85 15.89 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.469 1.773 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -51.01 -22.9 2.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.5 p -71.45 -33.03 69.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.989 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 34.4 t70 -55.03 -39.18 68.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -73.74 -23.71 59.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.29 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.487 ' O ' ' CD2' ' A' ' 11' ' ' LEU . 1.8 m-85 -81.4 -40.36 23.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.8 m -80.28 -22.58 11.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.253 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -87.76 19.35 33.8 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.479 1.112 . . . . 0.0 110.945 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.552 ' CD1' ' N ' ' A' ' 12' ' ' MET . 3.9 pp -75.93 -46.86 27.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 0.777 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.552 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 4.8 tpp . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.8 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.0 m -100.19 108.76 53.96 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 160.87 39.55 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.481 1.779 . . . . 0.0 110.981 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.52 -22.77 50.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.346 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -71.39 -16.26 62.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.011 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 51.1 t0 -80.03 -29.94 39.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -74.41 -21.17 59.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.294 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -81.39 -41.09 22.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.08 -25.36 11.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -49.99 -54.31 19.15 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.513 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.08 -46.82 15.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 0.75 . . . . 0.0 109.275 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.513 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 2.8 ttm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.427 1.08 . . . . 0.0 110.991 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.9 m -100.21 108.68 53.61 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 162.79 36.65 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.455 1.766 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.3 mmmt -77.38 -22.57 51.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -71.39 -16.1 62.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.015 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -80.08 -31.57 39.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -74.95 -22.91 58.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.26 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -81.41 -41.09 22.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -179.887 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.8 m -80.18 -25.15 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -179.885 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -46.83 -44.3 17.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.485 1.116 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.499 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.3 pp -80.1 -46.8 15.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.499 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.908 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.0 m -100.21 108.77 54.06 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 174.25 13.09 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.548 1.815 . . . . 0.0 110.99 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.99 -21.66 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -71.49 -16.33 62.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 110.015 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -80.05 -36.32 35.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -75.04 -20.05 59.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -81.27 -41.2 22.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.448 ' HA ' ' CG ' ' A' ' 12' ' ' MET . 18.0 m -80.22 -25.23 11.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.29 -51.97 14.24 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.551 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.46 -48.42 75.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.31 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.551 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 15.1 ptp . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 29.3 m -59.85 110.84 3.12 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.09 42.37 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -79.74 -23.14 42.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -16.15 62.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -80.01 -35.27 37.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -70.91 -18.15 62.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.49 -40.92 22.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.4 m -80.22 -25.14 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.296 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.23 -52.23 13.44 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.0 111.039 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.522 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.03 -46.86 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 0.775 . . . . 0.0 109.346 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.522 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 7.5 tpp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.1 m -59.89 110.91 3.19 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 166.78 28.45 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.52 1.8 . . . . 0.0 110.972 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -80.12 -21.93 42.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.41 -16.18 62.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.993 179.919 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -80.05 -30.97 39.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.0 mt-30 -75.01 -22.6 58.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -81.4 -41.01 22.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 0.0 110.964 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.7 m -80.14 -25.23 11.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 179.924 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.72 87.69 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.506 1.129 . . . . 0.0 111.049 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.516 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.11 -46.79 15.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.272 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.516 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 2.1 ttm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.0 m -59.93 110.83 3.13 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 151.76 39.95 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.479 1.778 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.97 -23.52 58.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.38 -16.84 62.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.997 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -79.99 -36.28 36.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -19.25 62.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.41 -41.15 22.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 110.983 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -80.07 -25.47 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.317 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -50.64 -52.95 27.36 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.485 1.116 . . . . 0.0 110.981 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.506 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.02 -46.85 15.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 0.77 . . . . 0.0 109.3 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.506 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 110.982 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 16.8 m -59.91 110.8 3.1 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 147.39 33.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.537 1.809 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.5 mttt -76.48 -22.39 54.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.44 -19.14 62.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 21.2 t0 -76.14 -33.87 59.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.29 -21.87 60.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.36 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -81.3 -41.05 22.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.5 m -80.2 -25.31 11.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -57.5 -51.34 58.35 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.482 1.114 . . . . 0.0 110.987 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.442 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.5 pp -79.97 -46.63 16.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.772 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.442 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 2.2 ttp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 40.5 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 23.3 m -59.94 110.8 3.11 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 127.96 11.08 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.49 1.784 . . . . 0.0 110.985 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.3 -22.86 44.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.44 -20.45 62.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 110.024 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -73.82 -33.95 64.37 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.95 -21.03 59.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.496 ' O ' ' CD2' ' A' ' 11' ' ' LEU . 2.6 m-85 -81.42 -40.62 23.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 111.002 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.7 m -80.2 -22.61 11.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -87.66 19.19 34.29 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.451 1.094 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.542 ' CD1' ' N ' ' A' ' 12' ' ' MET . 3.9 pp -75.88 -46.8 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 0.745 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.542 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 111.038 179.902 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.5 p-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.402 ' O ' ' CG2' ' A' ' 2' ' ' VAL . 13.2 m -100.18 108.72 53.72 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 145.11 30.91 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 110.981 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.4 mptt -66.04 -18.65 65.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.42 -22.19 61.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.022 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -69.78 -37.49 76.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -73.69 -18.92 60.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.284 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.37 -41.05 22.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.986 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.7 m -80.14 -25.25 11.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -52.74 -49.94 51.62 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.518 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.08 -46.85 15.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 0.741 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.518 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.3 tpp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 111.023 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.9 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.416 ' O ' ' CG2' ' A' ' 2' ' ' VAL . 10.7 m -100.25 108.73 53.96 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 149.85 37.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.546 1.813 . . . . 0.0 111.034 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -16.37 49.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.3 p -71.37 -33.06 69.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.057 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -54.46 -42.62 70.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.576 1.173 . . . . 0.0 109.299 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.38 -23.59 62.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -81.3 -41.09 22.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.954 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.1 m -80.19 -25.25 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -64.53 -42.33 97.5 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.517 1.136 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.521 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.04 -46.81 15.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 0.787 . . . . 0.0 109.281 179.898 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.521 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 4.8 ttm . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.7 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 12.0 m -100.19 108.75 53.91 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.334 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.43 36.76 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.998 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.42 -19.94 63.8 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.7 p -71.43 -33.01 69.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.002 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -55.08 -39.02 68.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -73.96 -23.53 59.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -81.28 -41.03 22.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.051 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.8 m -80.18 -25.21 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -51.38 -43.32 51.71 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.001 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.507 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -79.98 -46.81 16.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 0.753 . . . . 0.0 109.349 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.507 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 5.6 tmm? . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 179.911 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.8 m -100.22 108.75 53.98 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 165.06 32.19 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.456 1.767 . . . . 0.0 111.005 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.26 -20.27 64.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.4 p -71.34 -33.1 69.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 110.002 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -54.37 -43.05 71.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -70.05 -23.54 63.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.913 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -81.3 -41.01 22.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.27 -25.17 11.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -61.31 -46.73 93.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.509 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.0 -46.82 15.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.509 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 -179.887 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 3.8 m -100.21 108.68 53.58 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 132.69 15.72 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.475 1.776 . . . . 0.0 111.036 179.922 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.34 -20.79 46.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.2 p -71.43 -33.03 69.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 39.0 t0 -54.8 -40.48 69.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.891 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -72.55 -23.59 61.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.347 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.38 -40.96 22.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.458 ' HA ' ' CG ' ' A' ' 12' ' ' MET . 17.1 m -80.16 -24.97 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -46.85 -52.2 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.486 1.116 . . . . 0.0 110.967 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.55 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.34 -48.41 75.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 0.781 . . . . 0.0 109.284 -179.881 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.55 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 7.1 ptp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.2 m -100.13 108.74 53.71 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 121.37 6.53 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.808 . . . . 0.0 110.949 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.03 -17.8 64.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.1 p -71.32 -33.07 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.03 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -54.87 -40.63 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.275 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -72.44 -23.15 61.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.322 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -81.28 -41.02 22.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.422 ' HA ' ' CG ' ' A' ' 12' ' ' MET . 17.4 m -80.21 -25.23 11.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -48.7 -53.25 17.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.554 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.2 pp -62.59 -48.54 78.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 0.802 . . . . 0.0 109.246 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.554 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.6 ptt? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 111.002 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.1 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 28.2 m -59.87 110.79 3.09 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 148.19 35.07 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.491 1.785 . . . . 0.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.36 -19.73 9.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.343 179.896 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.3 p -71.4 -33.08 69.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -54.79 -40.68 69.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.325 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -72.38 -23.45 61.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.312 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -81.37 -41.07 22.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.8 m -80.24 -25.24 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -54.46 -54.08 34.56 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.484 1.115 . . . . 0.0 111.008 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.509 ' CD1' ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.05 -46.78 15.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.333 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.509 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 33.3 m -60.05 154.83 47.88 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.24 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.67 38.43 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.466 1.772 . . . . 0.0 110.994 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.7 mmtp -63.9 -23.89 67.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.609 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.5 OUTLIER -71.41 -17.08 62.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.018 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -79.45 -35.61 40.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -74.44 -21.36 59.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.36 -41.09 22.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.609 HG22 ' O ' ' A' ' 5' ' ' SER . 18.0 m -80.09 -25.21 11.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.346 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -50.43 -53.11 25.83 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.548 1.155 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.958 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.07 -46.68 16.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 109.324 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.958 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 110.968 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.2 m -80.53 155.14 73.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.103 . . . . 0.0 109.335 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 148.56 35.5 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.505 1.792 . . . . 0.0 111.023 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.69 -24.08 67.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.1 m -71.54 -16.89 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.015 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -80.01 -38.45 32.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -69.68 -18.32 63.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -81.41 -41.13 22.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.7 m -80.1 -25.22 11.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -45.32 -47.49 11.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.953 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -79.96 -46.79 16.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 0.0 109.319 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.953 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.5 mtm . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 111.005 179.898 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.4 m -68.81 155.11 93.95 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.02 25.77 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.68 -22.52 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.34 -16.24 62.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 109.969 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -79.9 -38.58 32.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.35 -18.34 63.79 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.487 1.117 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -81.32 -41.1 22.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.9 m -80.17 -25.2 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -48.36 -54.23 13.55 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.944 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.09 -46.84 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 0.795 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.944 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 ttm . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 111.014 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 21.8 m -94.73 154.91 39.85 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 143.76 29.4 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.502 1.79 . . . . 0.0 110.967 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -61.03 -24.31 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.48 -17.16 62.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.998 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 28.2 t70 -79.75 -48.6 13.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.71 -17.45 60.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.302 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -81.4 -41.0 22.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.481 ' HA ' ' CG ' ' A' ' 12' ' ' MET . 17.7 m -80.16 -25.11 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.37 -52.02 14.55 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 1.003 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.53 -48.3 75.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.282 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' MET . . . . . 1.003 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.0 ptp . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 111.039 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 31.0 m -60.7 157.49 38.04 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.85 15.89 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.469 1.773 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -51.01 -22.9 2.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.658 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.5 p -71.45 -33.03 69.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 34.4 t70 -55.03 -39.18 68.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -73.74 -23.71 59.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.29 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.737 ' O ' HD23 ' A' ' 11' ' ' LEU . 1.8 m-85 -81.4 -40.36 23.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.658 HG22 ' O ' ' A' ' 5' ' ' SER . 13.8 m -80.28 -22.58 11.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.253 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -87.76 19.35 33.8 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.479 1.112 . . . . 0.0 110.945 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.999 HD12 ' N ' ' A' ' 12' ' ' MET . 3.9 pp -75.93 -46.86 27.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 0.777 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.999 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 tpp . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.8 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.0 m -100.19 108.76 53.96 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 160.87 39.55 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.481 1.779 . . . . 0.0 110.981 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.52 -22.77 50.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.346 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -71.39 -16.26 62.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.011 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 51.1 t0 -80.03 -29.94 39.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -74.41 -21.17 59.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.294 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -81.39 -41.09 22.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.08 -25.36 11.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -49.99 -54.31 19.15 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.963 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.08 -46.82 15.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 0.75 . . . . 0.0 109.275 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.963 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.8 ttm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.427 1.08 . . . . 0.0 110.991 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.495 ' O ' HG23 ' A' ' 2' ' ' VAL . 34.9 m -100.21 108.68 53.61 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 162.79 36.65 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.455 1.766 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.3 mmmt -77.38 -22.57 51.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.586 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.6 OUTLIER -71.39 -16.1 62.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.015 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -80.08 -31.57 39.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -74.95 -22.91 58.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.26 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -81.41 -41.09 22.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -179.887 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 5' ' ' SER . 17.8 m -80.18 -25.15 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -179.885 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -46.83 -44.3 17.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.485 1.116 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.936 HD12 ' N ' ' A' ' 12' ' ' MET . 4.3 pp -80.1 -46.8 15.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.936 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.908 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.0 m -100.21 108.77 54.06 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 174.25 13.09 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.548 1.815 . . . . 0.0 110.99 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.99 -21.66 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.57 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.6 OUTLIER -71.49 -16.33 62.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 110.015 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -80.05 -36.32 35.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -75.04 -20.05 59.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -81.27 -41.2 22.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 5' ' ' SER . 18.0 m -80.22 -25.23 11.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.29 -51.97 14.24 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 1.014 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.46 -48.42 75.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.31 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' MET . . . . . 1.014 ' N ' HD12 ' A' ' 11' ' ' LEU . 15.1 ptp . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.446 ' O ' HG23 ' A' ' 2' ' ' VAL . 29.3 m -59.85 110.84 3.12 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.09 42.37 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -79.74 -23.14 42.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -16.15 62.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -80.01 -35.27 37.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -70.91 -18.15 62.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.49 -40.92 22.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.4 m -80.22 -25.14 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.296 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.23 -52.23 13.44 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.0 111.039 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.954 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.03 -46.86 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 0.775 . . . . 0.0 109.346 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.954 ' N ' HD12 ' A' ' 11' ' ' LEU . 7.5 tpp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.479 ' O ' HG23 ' A' ' 2' ' ' VAL . 34.1 m -59.89 110.91 3.19 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 166.78 28.45 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.52 1.8 . . . . 0.0 110.972 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -80.12 -21.93 42.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.536 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -71.41 -16.18 62.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.993 179.919 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -80.05 -30.97 39.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.0 mt-30 -75.01 -22.6 58.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -81.4 -41.01 22.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 0.0 110.964 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.536 HG22 ' O ' ' A' ' 5' ' ' SER . 17.7 m -80.14 -25.23 11.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 179.924 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.72 87.69 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.506 1.129 . . . . 0.0 111.049 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.957 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.11 -46.79 15.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.272 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.957 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.1 ttm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.0 m -59.93 110.83 3.13 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 151.76 39.95 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.479 1.778 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.97 -23.52 58.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.38 -16.84 62.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.997 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -79.99 -36.28 36.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -19.25 62.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.41 -41.15 22.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 110.983 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -80.07 -25.47 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.317 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -50.64 -52.95 27.36 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.485 1.116 . . . . 0.0 110.981 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.956 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.02 -46.85 15.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 0.77 . . . . 0.0 109.3 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.956 ' N ' HD12 ' A' ' 11' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 110.982 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 16.8 m -59.91 110.8 3.1 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 147.39 33.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.537 1.809 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.5 mttt -76.48 -22.39 54.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.496 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.2 OUTLIER -71.44 -19.14 62.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 21.2 t0 -76.14 -33.87 59.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.29 -21.87 60.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.36 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -81.3 -41.05 22.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.496 HG22 ' O ' ' A' ' 5' ' ' SER . 18.5 m -80.2 -25.31 11.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -57.5 -51.34 58.35 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.482 1.114 . . . . 0.0 110.987 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.855 HD12 ' N ' ' A' ' 12' ' ' MET . 4.5 pp -79.97 -46.63 16.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.772 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.855 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.2 ttp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 40.5 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.411 ' O ' HG23 ' A' ' 2' ' ' VAL . 23.3 m -59.94 110.8 3.11 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 127.96 11.08 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.49 1.784 . . . . 0.0 110.985 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.3 -22.86 44.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.594 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -71.44 -20.45 62.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 110.024 -179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -73.82 -33.95 64.37 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.95 -21.03 59.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.735 ' O ' HD23 ' A' ' 11' ' ' LEU . 2.6 m-85 -81.42 -40.62 23.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 111.002 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.594 HG22 ' O ' ' A' ' 5' ' ' SER . 13.7 m -80.2 -22.61 11.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -87.66 19.19 34.29 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.451 1.094 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 1.008 HD12 ' N ' ' A' ' 12' ' ' MET . 3.9 pp -75.88 -46.8 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 0.745 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' MET . . . . . 1.008 ' N ' HD12 ' A' ' 11' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 111.038 179.902 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.5 p-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.552 ' O ' HG23 ' A' ' 2' ' ' VAL . 13.2 m -100.18 108.72 53.72 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 145.11 30.91 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 110.981 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.4 mptt -66.04 -18.65 65.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.424 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -71.42 -22.19 61.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.022 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -69.78 -37.49 76.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -73.69 -18.92 60.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.284 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.37 -41.05 22.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.986 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.424 HG22 ' O ' ' A' ' 5' ' ' SER . 17.7 m -80.14 -25.25 11.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -52.74 -49.94 51.62 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.966 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.08 -46.85 15.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 0.741 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.966 ' N ' HD12 ' A' ' 11' ' ' LEU . 3.3 tpp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 111.023 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.9 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.571 ' O ' HG23 ' A' ' 2' ' ' VAL . 10.7 m -100.25 108.73 53.96 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 149.85 37.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.546 1.813 . . . . 0.0 111.034 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -16.37 49.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.551 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.3 p -71.37 -33.06 69.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.057 179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -54.46 -42.62 70.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.576 1.173 . . . . 0.0 109.299 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.38 -23.59 62.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -81.3 -41.09 22.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.954 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.551 HG22 ' O ' ' A' ' 5' ' ' SER . 18.1 m -80.19 -25.25 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -64.53 -42.33 97.5 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.517 1.136 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.955 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.04 -46.81 15.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 0.787 . . . . 0.0 109.281 179.898 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.955 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 ttm . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.7 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 12.0 m -100.19 108.75 53.91 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.334 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.43 36.76 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.998 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.42 -19.94 63.8 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.588 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.7 p -71.43 -33.01 69.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.002 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -55.08 -39.02 68.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -73.96 -23.53 59.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -81.28 -41.03 22.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.051 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.588 HG22 ' O ' ' A' ' 5' ' ' SER . 17.8 m -80.18 -25.21 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -51.38 -43.32 51.71 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.001 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.961 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -79.98 -46.81 16.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 0.753 . . . . 0.0 109.349 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.961 ' N ' HD12 ' A' ' 11' ' ' LEU . 5.6 tmm? . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 179.911 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.8 m -100.22 108.75 53.98 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 165.06 32.19 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.456 1.767 . . . . 0.0 111.005 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.26 -20.27 64.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.544 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.4 p -71.34 -33.1 69.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -54.37 -43.05 71.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -70.05 -23.54 63.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.913 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -81.3 -41.01 22.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.544 HG22 ' O ' ' A' ' 5' ' ' SER . 18.0 m -80.27 -25.17 11.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -61.31 -46.73 93.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.965 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.0 -46.82 15.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.965 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 -179.887 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 3.8 m -100.21 108.68 53.58 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 132.69 15.72 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.475 1.776 . . . . 0.0 111.036 179.922 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.34 -20.79 46.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.598 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.2 p -71.43 -33.03 69.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 39.0 t0 -54.8 -40.48 69.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.891 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -72.55 -23.59 61.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.347 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.38 -40.96 22.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.598 HG22 ' O ' ' A' ' 5' ' ' SER . 17.1 m -80.16 -24.97 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -46.85 -52.2 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.486 1.116 . . . . 0.0 110.967 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.999 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.34 -48.41 75.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 0.781 . . . . 0.0 109.284 -179.881 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.999 ' N ' HD12 ' A' ' 11' ' ' LEU . 7.1 ptp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.2 m -100.13 108.74 53.71 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 121.37 6.53 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.808 . . . . 0.0 110.949 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.03 -17.8 64.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.562 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.1 p -71.32 -33.07 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.03 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -54.87 -40.63 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.275 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -72.44 -23.15 61.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.322 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -81.28 -41.02 22.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.562 HG22 ' O ' ' A' ' 5' ' ' SER . 17.4 m -80.21 -25.23 11.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -48.7 -53.25 17.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 1.022 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -62.59 -48.54 78.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 0.802 . . . . 0.0 109.246 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' MET . . . . . 1.022 ' N ' HD12 ' A' ' 11' ' ' LEU . 3.6 ptt? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 111.002 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.1 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.51 ' O ' HG23 ' A' ' 2' ' ' VAL . 28.2 m -59.87 110.79 3.09 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 148.19 35.07 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.491 1.785 . . . . 0.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.36 -19.73 9.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.343 179.896 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.577 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.3 p -71.4 -33.08 69.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -54.79 -40.68 69.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.325 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -72.38 -23.45 61.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.312 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -81.37 -41.07 22.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.577 HG22 ' O ' ' A' ' 5' ' ' SER . 17.8 m -80.24 -25.24 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -54.46 -54.08 34.56 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.484 1.115 . . . . 0.0 111.008 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.951 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.05 -46.78 15.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.333 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.951 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 33.3 m -60.05 154.83 47.88 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.24 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.67 38.43 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.466 1.772 . . . . 0.0 110.994 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.7 mmtp -63.9 -23.89 67.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.254 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.609 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.5 OUTLIER -71.41 -17.08 62.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.018 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -79.45 -35.61 40.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -74.44 -21.36 59.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.307 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.36 -41.09 22.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.609 HG22 ' O ' ' A' ' 5' ' ' SER . 18.0 m -80.09 -25.21 11.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.346 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -50.43 -53.11 25.83 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.548 1.155 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.958 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.07 -46.68 16.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 109.324 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.958 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 110.968 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.2 m -80.53 155.14 73.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.103 . . . . 0.0 109.335 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 148.56 35.5 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.505 1.792 . . . . 0.0 111.023 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.69 -24.08 67.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.1 m -71.54 -16.89 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.015 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -80.01 -38.45 32.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -69.68 -18.32 63.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -81.41 -41.13 22.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.7 m -80.1 -25.22 11.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.308 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -45.32 -47.49 11.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 110.976 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.953 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -79.96 -46.79 16.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 0.0 109.319 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.953 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.5 mtm . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 111.005 179.898 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.4 m -68.81 155.11 93.95 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 168.02 25.77 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.003 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.68 -22.52 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.34 -16.24 62.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 109.969 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -79.9 -38.58 32.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.35 -18.34 63.79 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.487 1.117 . . . . 0.0 110.315 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -81.32 -41.1 22.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.9 m -80.17 -25.2 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -48.36 -54.23 13.55 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.944 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.09 -46.84 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 0.795 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.944 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 ttm . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 111.014 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 21.8 m -94.73 154.91 39.85 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 143.76 29.4 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.502 1.79 . . . . 0.0 110.967 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -61.03 -24.31 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.48 -17.16 62.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.998 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 28.2 t70 -79.75 -48.6 13.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.71 -17.45 60.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.302 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -81.4 -41.0 22.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 0.0 110.994 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.481 ' HA ' ' CG ' ' A' ' 12' ' ' MET . 17.7 m -80.16 -25.11 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.37 -52.02 14.55 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 1.003 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.53 -48.3 75.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.282 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 1.003 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.0 ptp . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 111.039 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 31.0 m -60.7 157.49 38.04 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.85 15.89 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.469 1.773 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -51.01 -22.9 2.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.658 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.5 p -71.45 -33.03 69.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 34.4 t70 -55.03 -39.18 68.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -73.74 -23.71 59.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.29 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.737 ' O ' HD23 ' A' ' 11' ' ' LEU . 1.8 m-85 -81.4 -40.36 23.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.658 HG22 ' O ' ' A' ' 5' ' ' SER . 13.8 m -80.28 -22.58 11.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.253 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -87.76 19.35 33.8 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.479 1.112 . . . . 0.0 110.945 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.999 HD12 ' N ' ' A' ' 12' ' ' MET . 3.9 pp -75.93 -46.86 27.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 0.777 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.999 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 tpp . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.8 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.0 m -100.19 108.76 53.96 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 160.87 39.55 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.481 1.779 . . . . 0.0 110.981 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.52 -22.77 50.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.346 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -71.39 -16.26 62.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.011 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 51.1 t0 -80.03 -29.94 39.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -74.41 -21.17 59.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.294 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -81.39 -41.09 22.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.08 -25.36 11.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -49.99 -54.31 19.15 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.963 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.08 -46.82 15.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.474 0.75 . . . . 0.0 109.275 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.963 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.8 ttm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.427 1.08 . . . . 0.0 110.991 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.495 ' O ' HG23 ' A' ' 2' ' ' VAL . 34.9 m -100.21 108.68 53.61 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 162.79 36.65 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.455 1.766 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.3 mmmt -77.38 -22.57 51.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.586 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.6 OUTLIER -71.39 -16.1 62.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.015 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 33.0 t70 -80.08 -31.57 39.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -74.95 -22.91 58.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.26 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -81.41 -41.09 22.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -179.887 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 5' ' ' SER . 17.8 m -80.18 -25.15 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 -179.885 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -46.83 -44.3 17.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.485 1.116 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.936 HD12 ' N ' ' A' ' 12' ' ' MET . 4.3 pp -80.1 -46.8 15.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 0.745 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.936 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.908 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.0 m -100.21 108.77 54.06 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 174.25 13.09 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.548 1.815 . . . . 0.0 110.99 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.99 -21.66 43.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.57 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.6 OUTLIER -71.49 -16.33 62.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 110.015 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -80.05 -36.32 35.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -75.04 -20.05 59.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -81.27 -41.2 22.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 5' ' ' SER . 18.0 m -80.22 -25.23 11.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.29 -51.97 14.24 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 1.014 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.46 -48.42 75.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 0.757 . . . . 0.0 109.31 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 1.014 ' N ' HD12 ' A' ' 11' ' ' LEU . 15.1 ptp . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.446 ' O ' HG23 ' A' ' 2' ' ' VAL . 29.3 m -59.85 110.84 3.12 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 158.09 42.37 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -79.74 -23.14 42.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -16.15 62.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -80.01 -35.27 37.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -70.91 -18.15 62.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.49 -40.92 22.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 110.987 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 17.4 m -80.22 -25.14 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.296 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -47.23 -52.23 13.44 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.0 111.039 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.954 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.03 -46.86 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 0.775 . . . . 0.0 109.346 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.954 ' N ' HD12 ' A' ' 11' ' ' LEU . 7.5 tpp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.479 ' O ' HG23 ' A' ' 2' ' ' VAL . 34.1 m -59.89 110.91 3.19 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 166.78 28.45 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.52 1.8 . . . . 0.0 110.972 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -80.12 -21.93 42.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.536 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -71.41 -16.18 62.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.993 179.919 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -80.05 -30.97 39.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.0 mt-30 -75.01 -22.6 58.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.307 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -81.4 -41.01 22.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 0.0 110.964 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.536 HG22 ' O ' ' A' ' 5' ' ' SER . 17.7 m -80.14 -25.23 11.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 179.924 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.72 87.69 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.506 1.129 . . . . 0.0 111.049 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.957 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.11 -46.79 15.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.272 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.957 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.1 ttm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 14.0 m -59.93 110.83 3.13 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 151.76 39.95 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.479 1.778 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.97 -23.52 58.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.38 -16.84 62.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.997 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -79.99 -36.28 36.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -19.25 62.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.41 -41.15 22.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 110.983 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -80.07 -25.47 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.317 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -50.64 -52.95 27.36 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.485 1.116 . . . . 0.0 110.981 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.956 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -80.02 -46.85 15.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 0.77 . . . . 0.0 109.3 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.956 ' N ' HD12 ' A' ' 11' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 110.982 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 16.8 m -59.91 110.8 3.1 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 147.39 33.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.537 1.809 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.5 mttt -76.48 -22.39 54.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.496 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.2 OUTLIER -71.44 -19.14 62.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 21.2 t0 -76.14 -33.87 59.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.29 -21.87 60.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.36 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -81.3 -41.05 22.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.496 HG22 ' O ' ' A' ' 5' ' ' SER . 18.5 m -80.2 -25.31 11.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -57.5 -51.34 58.35 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.482 1.114 . . . . 0.0 110.987 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.855 HD12 ' N ' ' A' ' 12' ' ' MET . 4.5 pp -79.97 -46.63 16.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 0.772 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.855 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.2 ttp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 40.5 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.411 ' O ' HG23 ' A' ' 2' ' ' VAL . 23.3 m -59.94 110.8 3.11 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 127.96 11.08 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.49 1.784 . . . . 0.0 110.985 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.3 -22.86 44.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.594 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -71.44 -20.45 62.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 110.024 -179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -73.82 -33.95 64.37 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.95 -21.03 59.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.735 ' O ' HD23 ' A' ' 11' ' ' LEU . 2.6 m-85 -81.42 -40.62 23.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 111.002 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.594 HG22 ' O ' ' A' ' 5' ' ' SER . 13.7 m -80.2 -22.61 11.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -87.66 19.19 34.29 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.451 1.094 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 1.008 HD12 ' N ' ' A' ' 12' ' ' MET . 3.9 pp -75.88 -46.8 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 0.745 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 1.008 ' N ' HD12 ' A' ' 11' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 111.038 179.902 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.5 p-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.552 ' O ' HG23 ' A' ' 2' ' ' VAL . 13.2 m -100.18 108.72 53.72 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 109.269 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 145.11 30.91 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 110.981 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.4 mptt -66.04 -18.65 65.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.264 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.424 ' O ' HG22 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -71.42 -22.19 61.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.022 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -69.78 -37.49 76.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -73.69 -18.92 60.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.284 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.37 -41.05 22.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.986 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.424 HG22 ' O ' ' A' ' 5' ' ' SER . 17.7 m -80.14 -25.25 11.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -52.74 -49.94 51.62 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.469 1.106 . . . . 0.0 110.987 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.966 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.08 -46.85 15.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 0.741 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.966 ' N ' HD12 ' A' ' 11' ' ' LEU . 3.3 tpp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 111.023 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.9 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.571 ' O ' HG23 ' A' ' 2' ' ' VAL . 10.7 m -100.25 108.73 53.96 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 149.85 37.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.546 1.813 . . . . 0.0 111.034 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -16.37 49.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.551 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.3 p -71.37 -33.06 69.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.057 179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -54.46 -42.62 70.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.576 1.173 . . . . 0.0 109.299 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.38 -23.59 62.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -81.3 -41.09 22.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.954 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.551 HG22 ' O ' ' A' ' 5' ' ' SER . 18.1 m -80.19 -25.25 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -64.53 -42.33 97.5 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.517 1.136 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.955 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.04 -46.81 15.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 0.787 . . . . 0.0 109.281 179.898 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.955 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 ttm . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.7 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 12.0 m -100.19 108.75 53.91 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.334 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.43 36.76 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.998 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.42 -19.94 63.8 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.588 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.7 p -71.43 -33.01 69.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.002 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -55.08 -39.02 68.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -73.96 -23.53 59.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -81.28 -41.03 22.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.051 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.588 HG22 ' O ' ' A' ' 5' ' ' SER . 17.8 m -80.18 -25.21 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -51.38 -43.32 51.71 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.001 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.961 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -79.98 -46.81 16.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 0.753 . . . . 0.0 109.349 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.961 ' N ' HD12 ' A' ' 11' ' ' LEU . 5.6 tmm? . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 179.911 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.8 m -100.22 108.75 53.98 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 165.06 32.19 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.456 1.767 . . . . 0.0 111.005 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.26 -20.27 64.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.544 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.4 p -71.34 -33.1 69.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -54.37 -43.05 71.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -70.05 -23.54 63.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.292 -179.913 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -81.3 -41.01 22.76 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.544 HG22 ' O ' ' A' ' 5' ' ' SER . 18.0 m -80.27 -25.17 11.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -61.31 -46.73 93.83 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.965 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.0 -46.82 15.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 0.762 . . . . 0.0 109.326 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.965 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 -179.887 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 3.8 m -100.21 108.68 53.58 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 132.69 15.72 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.475 1.776 . . . . 0.0 111.036 179.922 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.34 -20.79 46.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.598 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.2 p -71.43 -33.03 69.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 39.0 t0 -54.8 -40.48 69.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.287 179.891 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -72.55 -23.59 61.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.347 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -81.38 -40.96 22.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.598 HG22 ' O ' ' A' ' 5' ' ' SER . 17.1 m -80.16 -24.97 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -46.85 -52.2 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.486 1.116 . . . . 0.0 110.967 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.999 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -64.34 -48.41 75.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 0.781 . . . . 0.0 109.284 -179.881 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.999 ' N ' HD12 ' A' ' 11' ' ' LEU . 7.1 ptp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.2 m -100.13 108.74 53.71 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 121.37 6.53 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.808 . . . . 0.0 110.949 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.03 -17.8 64.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.562 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.1 p -71.32 -33.07 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.03 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -54.87 -40.63 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.275 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -72.44 -23.15 61.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.322 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -81.28 -41.02 22.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.562 HG22 ' O ' ' A' ' 5' ' ' SER . 17.4 m -80.21 -25.23 11.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -48.7 -53.25 17.92 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 1.022 HD12 ' N ' ' A' ' 12' ' ' MET . 4.2 pp -62.59 -48.54 78.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 0.802 . . . . 0.0 109.246 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 1.022 ' N ' HD12 ' A' ' 11' ' ' LEU . 3.6 ptt? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 111.002 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.1 p30 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.51 ' O ' HG23 ' A' ' 2' ' ' VAL . 28.2 m -59.87 110.79 3.09 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.315 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 148.19 35.07 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.491 1.785 . . . . 0.0 110.998 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.36 -19.73 9.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.343 179.896 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.577 ' O ' HG22 ' A' ' 9' ' ' VAL . 85.3 p -71.4 -33.08 69.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.968 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -54.79 -40.68 69.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.325 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -72.38 -23.45 61.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.312 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -81.37 -41.07 22.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.577 HG22 ' O ' ' A' ' 5' ' ' SER . 17.8 m -80.24 -25.24 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -54.46 -54.08 34.56 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.484 1.115 . . . . 0.0 111.008 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.951 HD12 ' N ' ' A' ' 12' ' ' MET . 4.1 pp -80.05 -46.78 15.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.333 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.951 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 stop_ save_